seq
stringlengths 9
7.18k
| smiles
stringlengths 1
1.98k
| affinity_uM
float32 0
1M
| neg_log10_affinity_M
float32 0
15
| smiles_can
stringlengths 1
2.02k
| affinity
float32 -4.17
5.45
|
|---|---|---|---|---|---|
RKEAVIIMNVAAHHGSELNGELLLNSIQQAGFIFGDMNIYHRHLSPDGSGPALFSLANMVKPGTFDPEMKDFTTPGVTIFMQVPSYGDELQNFKLMLQSAQHIADEVGGVVLDDQRRMMTPQKLREYQDIIREVKDA
|
CC(=O)N(c1cccc(c1)c1nnc2n1nc(cc2)c1ccccc1)C
| 83.099998
| 4.080399
|
CC(=O)N(C)c1cccc(-c2nnc3ccc(-c4ccccc4)nn23)c1
| -1.555031
|
EAPNQALLRILKETEFKKIKVLGSGAFGTVYKGLWIPEGEKVKIPVAIKEATSPKANKEILDEAYVMASVDNPHVCRLLGICLTSTVQLIMQLMPFGCLLDYVREHKDNIGSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNVLVKTPQHVKITDFGRAKLVPIKWMALESILHRIYTHQSDVWSYGVTVWELMTFGSKPYDGIPASEISSILEKGERLPQPPICTIDVYMIMVKCWMIDADSRPKFRELIIEFSKMARDPQRYLVIQGDERMHLPSPTDSNFYEDMDDVVDADEYLI
|
COC1CCN(CC1)c1nccc(n1)Nc1ncc2c(c1)n(C(C)C)c(c2)c1c[nH]nc1
| 0.016
| 7.79588
|
COC1CCN(c2nccc(Nc3cc4c(cn3)cc(-c3cn[nH]c3)n4C(C)C)n2)CC1
| 0.826886
|
APQQINDIVHRTITPLIEQQKIPGMAVAVIYQGKPYYFTWGYADIAKKQPVTQQTLFELGSVSKTFTGVLGGDAIARGEIKLSDPTTKYWPELTAKQWNGITLLHLATYTAGGLPLQVPDEVKSSSDLLRFYQNWQPAWAPGTQRLYANSSIGLFGALAVKPSGLSFEQAMQTRVFQPLKLNHTWINVPPAEEKNYAWGYREGKAVHVSPGALDAEAYGVKSTIEDMARWVQSNLKPLDINEKTLQQGIQLAQSRYWQTGDMYQGLGWEMLDWPVNPDSIINGSDNKIALAARPVKAITPPTPAVRASWVHKTGATGGFGSYVAFIPEKELGIVMLANKNYPNPARVDAAWQILNALQ
|
OB(CNS(=O)(=O)c1ccc(cc1C(F)(F)F)c1nnn[nH]1)O
| 0.00005
| 10.30103
|
O=S(=O)(NCB(O)O)c1ccc(-c2nnn[nH]2)cc1C(F)(F)F
| 2.432884
|
NPAMPTSSGSEGNVKLCSLEEAQRIWKQKSAEIYPIMDKSSRTRLALIICNEEFDSIPRRTGAEVDITGMTMLLQNLGYSVDVKKNLTASDMTTELEAFAHRPEHKTSDSTFLVFMSHGIREGICGKKHSEQVPDILQLNAIFNMLNTKNCPSLKDKPKVIIIQACRGDSPGVVWFKD
|
O=C[C@@H](NC(=O)[C@H](c1cccs1)CCCCNC(=O)c1ccc(cc1)Oc1cnc2c(n1)cccc2)CC(=O)O
| 0.043
| 7.366531
|
O=C[C@H](CC(=O)O)NC(=O)[C@@H](CCCCNC(=O)c1ccc(Oc2cnc3ccccc3n2)cc1)c1cccs1
| 0.55164
|
VKKLINSQISLLIGKGLHEFDSLRDPEVNDFRTKMRQFCEEAAAHRQQLGWVEWLQYSFPLQLEPNRALLVNVKFEGSEESFTFQVSTKDMPLALMACALRKKATVFRQQPEEYALQVNGRHEYLYGNYPLCHFQYICSCLHSGLTPHLTMVHSSSILAMRDEQSNLWSLEQPFSIELIEGRKVNAMKLVVQAGLFHGNEMLCKTVSSSEVNVEPVWKQRLEFDISVCDLPRMARLCFALYAVVDCPIAWANLMLFDYKDQLKTGERCLYMWPSVLLNPAGTVRGNPNTESAAALVIYLPEVAPVYFPALEKILELGRITEEELREILERELYEHEKDLVWKMRHEVQEHFPEALARLLLVTKWNKHEDVAQMLYLLCSWPELPVLSALELLDFSFPDCYVGSFAIKSLRKLTDDELFQYLLQLVQVLKYESYLDCELTKFLLGRALANRKIGHFLFWHLRSEMHVPSVALRFGLIMEAYCRGSTHHMKVLMKQGEALSKLKALNDFVKVSSQKTTKPQTKEMMHMCMRQETYMEALSHLQSPLDPSTLLEEVCVEQCTFMDSKMKPLWIMYSSEEAGSAGNVGIIFKNGDDLRQDMLTLQMIQLMDVLWKQEGLDLRMTPYGCLPTGDRTGLIEVVLHSDTIANIQLNKSNMAATAAFNKDALLNWLKSKNPGEALDRAIEEFTLSCAGYCVATYVLGIGDRHSDNIMIRESGQLFHIDFGHFLGNFRVPFILTYDFVHVIQQGKTNNSEKFERFRGYCERAYTILRRHGLLFLHLFALMRAAGLPELSCSKDIQYLKDSLALGKTEEEALKHFRVKFNEALRESW
|
N#Cc1c(ncnc1N)N[C@H](c1cc2scc(n2c(=O)c1c1ccccc1)C)C
| 0.0004
| 9.39794
|
Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3ccccc3)c(=O)n12
| 1.853933
|
STPIQQLLEHFLRQLQRKDPHGFFAFPVTDAIAPGYSMIIKHPMDFGTMKDKIVANEYKSVTEFKADFKLMCDNAMTYNRPDTVYYKLAKKILHAGFKMMSKERLLALKRSMS
|
O=C(OC(C)(C)C)N[C@H]1CCC(=O)N([C@@H]1c1ccccc1)c1ccc2c(c1)n(C)c(=O)cc2C
| 0.493
| 6.307153
|
Cc1cc(=O)n(C)c2cc(N3C(=O)CC[C@H](NC(=O)OC(C)(C)C)[C@H]3c3ccccc3)ccc12
| -0.127506
|
PQITLWQRPIVTIKIGGQLKEALLNTGADDTVLEEVNLPGRWKPKLIGGIGGFVKVRQYDQVPIEICGHKVIGTVLVGPTPTNVIGRNLMTQIGCTLNF
|
O=C(N[C@H]([C@H](C[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)NC(=O)N(Cc1csc(n1)C(C)C)C)O)Cc1ccccc1)OCc1cncs1
| 0.237
| 6.625252
|
CC(C)c1nc(CN(C)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)C(C)C)cs1
| 0.076421
|
AMGSMERASLIQKAKLAEQAERYEDMAAFMKGAVEKGEELSCEERNLLSVAYKNVVGGQRAAWRVLSSIEQKSNGPEVREYREKVETELQGVCDTVLGLLDSHLIKEAGDAESRVFYLKMKGDYYRYLAEVATGDDKKRIIDSARSAYQEAMDISKKEMPPTNPIRLGLALNFSVFHYEIANSPEEAISLAKTTFDEAMADLHTLSEDSYKDSTLIMQLLRDNLTLWT
|
O=C(Nc1cc(Cl)cc(c1)Cl)COc1ccccc1P(=O)(O)O
| 16
| 4.79588
|
O=C(COc1ccccc1P(=O)(O)O)Nc1cc(Cl)cc(Cl)c1
| -1.096351
|
RITHDVGIKPLNPDDFWRCTSGLPSLMKTPKIRLMPGPGLLAMPTTVDGCVRTPSLVINDLIYAYTSNLITRGCQDIGKSYQVLQIGIITVNSDLVPDLNPRISHTFNINDNRKSCSLALLNTDVYQLCSTPKVDERSDYASSGIEDIVLDIVNHDGSISTTRFKNNNISFDQPYAALYPSVGPGIYYKGKIIFLGYGGLEHPINENAICNTTGCPGKTQRDCNQASHSPWFSDRRMVNSIIVVDKNSIPKLKVWTISMRQNYWGSEGRLLLLGNKIYIYTRSTSWHSKLQLGIIDITDYSDIRIKWTWHNVLSRPGNNECPWGHSCPDGCITGVYTDAYPLNPTGSIVSSVILDSQKSRVNPVITYSTATERVNELAIRNKTLSAGYTTTSCITHYNKGYCFHIVEINHKSLDTFQPMLFKTEIPKSCS
|
OC[C@H]([C@H]([C@@H]1OC(=C[C@@H]([C@H]1NC(=O)C(C)C)n1nnc(c1)c1ccccc1)C(=O)O)O)O
| 1.4
| 5.853872
|
CC(C)C(=O)N[C@@H]1[C@@H](n2cc(-c3ccccc3)nn2)C=C(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO
| -0.418095
|
QSMSVKGRIYSILKQIGSGGSSKVFQVLNEKKQIYAIKYVNLEEADNQTLDSYRNEIAYLNKLQQHSDKIIRLYDYEITDQYIYMVMECGNIDLNSWLKKKKSIDPWERKSYWKNMLEAVHTIHQHGIVHSDLKPANFLIVDGMLKLIDFGIANQQVGTVNYMPPEAIKDISPKSDVWSLGCILYYMTYGKTPFQQIINQISKLHAIIDPNHEIEFPDIPEKDLQDVLKCCLKRDPKQRISIPELLAHPYVQIQ
|
c1ccc2c(c1)nc1-c2[nH]cnc1
| 58.599998
| 4.232102
|
c1ccc2c3[nH]cncc-3nc2c1
| -1.457777
|
PQITLWKRPLVTIRIGGQLKEALLDTGADDTVIEEMNLPGKWKPKMIGGIGGFIKVRQYDQIPVEIGHKAIGTVLVGPTPVNIIGRNLLTQIGTLNF
|
O=C1CCCCOc2ccc(C[C@H](NC(=O)[C@@H](N1)C(C)C)C(=O)O)cc2
| 8
| 5.09691
|
CC(C)[C@@H]1NC(=O)CCCCOc2ccc(cc2)C[C@@H](C(=O)O)NC1=O
| -0.903367
|
CPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTN
|
COc1ccccc1/C=N\OCCC(=O)O
| 3.6
| 5.443697
|
COc1ccccc1/C=N\OCCC(=O)O
| -0.681049
|
VADHVASYGVNLYQSYGPSGQYTHEFDGDEQFYVDLGRKETVWCLPVLRQFRFDPQFALTNIAVLKHNLNSLIKRSNSTAATNEVPEVTVFSKSPVTLGQPNILICLVDNIFPPVVNITWLSNGHSVTEGVSETSFLSKSDHSFFKISYLTLLPSAEESYDCKVEHWGLDKPLLKHWEP
|
[NH3+]CC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NCC(=O)O)CC(C)C)CCC(=O)O)CCC(=O)N)Cc1ccccc1
| 100
| 4
|
CC(C)C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)C[NH3+])C(=O)N1CCC[C@H]1C(=O)NCC(=O)O
| -1.606573
|
AEWYWGDISREEVNEKLRDTADGTFLVRDYTLTLRKGGNNKLIKIFHYGFSDPLTVVELINHYRNKLDVKLLYPVYNTQFQEKSREYDRLYEEYTRTSQEIQMKRTAIEAFNETIKIFEEQCQTQERYSKEYIEKFKREGNEKEIQRIMHNYDKLKSRISEIIDSRRRLEEDLKKQAAEYREIDKRMNSIKPDLIQLRKTRDQYLWGIHLMPPRILVECLLPNGMIVTLECLREATLITIKHELFKEARKYPLHQLLQDESSYIFVSVTQEAEREEFFDETRRLCDLRLFQPFLKVIEPVGNREEKILNREIGFAIGMPVCEFDMVKDPEVQDFRRNILNVCKEAVDLRDLNSPHSRAMYVYPPNVESSPELPKHIYNKLDKGQIIVVIWVIVSPNNDKQKYTLKINHDCVPEQVIAEAIRKKTRSMLLSSEQLKLCVLEYQGKYILKVCGCDEYFLEKYPLSQYKYIRSCIMLGRMPNLMLMAKESLYSQLPMDCFTMPSYSRSTKSLWVINSALRIKILCATYVNVNIIDKIYVRTGIYHGGEPLCDNVNTQRVPCSNPRWNEWLNYDIYIPDLPRAARLCLSICSVKGAKEEHCPLAWGNINLFDYTDTLVSGKMALNLWPVPHGLEDLLNPIGVTGSNPNKETPCLELEFDWFSSVVKFPDMSVIEEHANWSVSRELRENDKEQLKAISTRDPLSEITEQEKDFLWSHRHYCVTIPEILPKLLLSVKWNSRDEVAQMYCLVKDWPPIKPEQAMELLDCNYPDPMVRGFAVRCLEKYLTDDKLSQYLIQLVQVLKYEQYLDNLLVRFLLKKALTNQRIGHFFFWHLKSEMHNKTVSQRFGLLLESYCRACGMYLKHLNRQVEAMEKLINLTDILKQEKKDETQKVQMKFLVEQMRRPDFMDALQGFLSPLNPAHQLGNLRLEECRIMSSAKRPLWLNWENPDIMSELLFQNNEIIFKNGDDLRQDMLTLQIIRIMENIWQNQGLDLRMLPYGCLSIGDCVGLIEVVRNSHTIMQIQCKGGLKGALQFNSHTLHQWLKDKNKGEIYDAAIDLFTRSCAGYCVATFILGIGDRHNSNIMVKDDGQLFHIDFGHFLDHKKKKERVPFVLTQDFLIVISKGAQECTKTREFERFQEMCYKAYLAIRQHANLFINLFSMMLGSGMPELQSFDDIAYIRKTLALDKTEQEALEYFMKQMNDAHHGGWT
|
COc1ccc(cn1)c1cc(CNc2ccc(cc2)S(=O)(=O)Nc2nnc(s2)C)cc(c1)C(=O)O
| 0.01
| 8
|
COc1ccc(-c2cc(CNc3ccc(S(=O)(=O)Nc4nnc(C)s4)cc3)cc(C(=O)O)c2)cn1
| 0.957743
|
REKYYITTAIAYPNGKPHIGHAYELIATDAMARFQRLNGMDVYFLTGTDEHGIKMLQSARKEGITPRDLADRNTSAFRRMAEVLNSSNDDYIRTSEERHYKASQAIWQAMVANGDIYKGGYAGWYSVRDEAYYGEEETEVRADGVRYGPQGTPVEWVEEESYFFRLSAYQDKLLDLYENNPGFIMPAERRNEIVSFVKSGLKDLSISRTTFDWGIPVPGDEKHVMYVWVDALTNYITALGYPDTTDERWAYWPANAHIIGKDISRFHAVYWPAFLMSAQLPLPKRVFAHGFLFNRIDPFELVERYGLDQLRYFLMREVPFGQDGSYSHEAIVNRTNADLANDLGNLAQRSLSMIAKNCEGKVPQPGAFSEADKAILDQADAALETARKAMDDQALHLALGAIFAVVAEANRYFAGQEPWALRKTDPARMGTVLYVTAEVLRRVGIMVQPFIPQSAEKLLDILAVPADKRQFADVLASPLAGGTDLPAPQPVFPRY
|
O=C(Nc1cscc1)NCCC[NH2+]Cc1cc(Cl)cc(c1)Cl
| 0.272
| 6.565431
|
O=C(NCCC[NH2+]Cc1cc(Cl)cc(Cl)c1)Nc1ccsc1
| 0.038071
|
GNPLVYLDVDANGKPLGRVVLELKADVVPKTAENFRALCTGEKGFGYKGSTFHRVIPSFMCQAGDFTNHNGTGGKSIYGSRFPDENFTLKHVGPGVLSMANAGPNTNGSQFFICTIKTDWLDGKHVVFGHVIEGMDVVKKIESFGSKSGRTSKKIVITDCGQLS
|
COc1ccccc1[C@H]1CCCN1C(=O)CNC(=O)NCc1ccc(cc1)N
| 11.4
| 4.943095
|
COc1ccccc1[C@H]1CCCN1C(=O)CNC(=O)NCc1ccc(N)cc1
| -1.001974
|
TFDMNRVIDEFDEMTRNAHQVQKQTLKEILLKNQSAIYLQNCGLNGNATDPEEAFKSMVPLVTDVELEPYIKRMVDGDTSPILTGHPVPAISLSSGTSQGRPKFIPFTDELMENTLQLFRTAFAFRNRDFPIDDNGKALQFIFSSKQYISTGGVPVGTATTNVYRNPNFKAGMKSITSPSCSPDEVIFSPDVHQALYCHLLSGILFRDQVQYVFAVFAHGLVHAFRTFEQVWEEIVTDIKDGVLSNRITVPSVRTAMSKLLTPNPELAETIRTKCMSLSNWYGLIPALFPNAKYVYGIMTGSMEPYVPKLRHYAGDLPLVSHDYGSSEGWIAANVTPRLSPEEATFAVIPNLGYFEFLPVSETGEGEEKPVGLTQVKIGEEYEVVITNYAGLYRYRLGDVVKVIGFYNNTPQLKFICRRNLILSINIDKNTERDLQLSVESAAKRLSEEKIEVIDFSSYIDVSTDPGHYAIFWEISGETNEDVLQDCCNCLDRAFIDAGYVSSRKCKTIGALELRVVAKGTFRKIQEHFLGLGSSAGQFKMPRCVKPSNAKVLQILCENVVSSYFSTAF
|
C/C=C/CC[C@@H]1[C@H](CCC1=O)CC(=O)O
| 160
| 3.79588
|
C/C=C/CC[C@H]1C(=O)CC[C@@H]1CC(=O)O
| -1.73743
|
AKPANKLVIVTEKILLKKIAKIIDESGAKGYTVMNTGGKGSDIEANIKFEILTETREMAEEIADRVAVKYFNDYAGIIYICSAEVLYGHTFCGPEGCS
|
O[C@@H]1[C@@H]2O[P@](=O)(O)OC[C@H]2O[C@H]1n1cnc2c1ncnc2N
| 2.1
| 5.677781
|
Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@@](=O)(O)O[C@H]2[C@H]1O
| -0.530983
|
MYIERAGDITWEKDAEVTGNSPRLDVALDESGDFSLV
|
[NH3+]CCCC[C@H](C(=O)N[C@@H](C(=O)O)CCCNC(=N)N)NC(=O)[C@H](NC(=O)Cc1ccccc1)CCCC[NH3+]
| 18.4
| 4.735182
|
N=C(N)NCCC[C@@H](NC(=O)[C@@H](CCCC[NH3+])NC(=O)[C@@H](CCCC[NH3+])NC(=O)Cc1ccccc1)C(=O)O
| -1.135263
|
MENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRLTEGVPSTAIREISLLKELNHPNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFGLARAFGVPVRTYTHEVVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHLRL
|
COc1cc(Nc2ncc3n(n2)c(nc3C)c2ccccc2)cc(c1OC)OC
| 0.23
| 6.638272
|
COc1cc(Nc2ncc3c(C)nc(-c4ccccc4)n3n2)cc(OC)c1OC
| 0.084768
|
QDQICIGYHANNSTEQVDTIMEKNVTVTHAQDILEKTHNGKLCDLDGVKPLILRDCSVAGWLLGNPMCDEFINVPEWSYIVEKANPTNDLCYPGSFNDYEELKHLLSRINHFEKIQIIPKSSWSDHEASSGVSSACPYLGSPSFFRNVVWLIKKNSTYPTIKKSYNNTNQEDLLVLWGIHHPNDAAEQTRLYQNPTTYISIGTSTLNQRLVPKIATRSKVNGQSGRMEFFWTILKPNDAINFESNGNFIAPEYAYKIVKKGDSAIMKSELEYGNCNTKCQTPMGAINSSMPFHNIHPLTIGECPKYVKSNRLVLATGLRNS
|
OC[C@H]([C@H]([C@@H]1O[C@](OC[C@H]2O[C@@H](O)[C@@H]([C@H]([C@H]2O)O)O)(C[C@@H]([C@H]1NC(=O)C)O)C(=O)O)O)O
| 1,000
| 3
|
CC(=O)N[C@@H]1[C@@H](O)C[C@](OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO
| -2.247652
|
LNRAKIDSTTMKDPRVLNNLKLRELLLPKFTSLWEIQTEVTVDNRTILLTWMHLLCESFELDKSVFPLSVSILDRYLCKKQGTKKTLQKIGAACVLIGSKIRTVKPMTVSKLTYLSFTNLELINQEKDILEALKWDTEAVLATDFLIPLCNALKIPEDLWPQLYEAASTTICKALIQPNIALLSPGLICAGGLLTTIETDNTNCRPWTCYLEDLSSILNFSTNTVRTVKDQVSEAFSLYDLEIL
|
OC[C@H](C(C)C)Nc1nc(Nc2cc(N)cc(c2)Cl)c2c(n1)n(cn2)C(C)C
| 0.45
| 6.346787
|
CC(C)[C@@H](CO)Nc1nc(Nc2cc(N)cc(Cl)c2)c2ncn(C(C)C)c2n1
| -0.102097
|
SAKDERAREILRGFKLNWMNLRDAETGKILWQGTEDLSVPGVEHEARVPKKILKCKAVSRELNFSSTEQMEKFRLEQKVYFKGQCLEEWFFEFGFVIPNSTNTWQSLIEMMPASVLTGNVIIETKFFDDDLLVSTSRVRLFYV
|
Clc1ccc(cc1)CN(S(=O)(=O)c1ccc(cc1)S(=O)(=O)N(Cc1ccccc1)CC1CC[NH2+]CC1)C1CCCC1
| 0.008
| 8.09691
|
O=S(=O)(c1ccc(S(=O)(=O)N(Cc2ccc(Cl)cc2)C2CCCC2)cc1)N(Cc1ccccc1)CC1CC[NH2+]CC1
| 1.01987
|
KLEFMEMEKEFEQIDKSGSWAAIYQDIRHEASDFPCRVAKLPKNKNRNRYRDVSPFDHSRIKLHQEDNDYINASLIKMEEAQRSYILTQGPLPNTCGHFWEMVWEQKSRGVVMLNRVMEKCAQYWPQKEEKEMIFEDTNLKLTLISEDIKSYYTVRQLELENLTTQETREILHFHYTTWPDFGVPESPASFLNFLFKVRESGSLSPEHGPVVVHCSAGIGRSGTFCLADTCLLLMDKRKDPSSVDIKKVLLEMRKFRMGLIQTADQLRFSYLAVIEGAKFIMGDS
|
COC(=O)c1ccc(cc1)[C@](n1nnc2c1cccc2)(Cc1ccc(cc1)C(P(=O)(O)O)(F)F)C/C=C/c1ccccc1
| 0.142
| 6.847712
|
COC(=O)c1ccc([C@@](C/C=C/c2ccccc2)(Cc2ccc(C(F)(F)P(=O)(O)O)cc2)n2nnc3ccccc32)cc1
| 0.219035
|
EGREDPQLLVRVRGGQLRGIRLKAPGGPVSAFLGIPFAEPPVGSRRFMPPEPKRPWSGVLDATTFQNVCYQYVDTLYPGFEGTEMWNPNRELSEDCLYLNVWTPYPRPASPTPVLIWIYGGGFYSGAASLDVYDGRFLAQVEGAVLVSMNYRVGTFGFLALPGSREAPGNVGLLDQRLALQWVQENIAAFGGDPMSVTLFGESAGAASVGMHILSLPSRSLFHRAVLQSGTPNGPWATVSAGEARRRATLLARLVGCNDTELIACLRTRPAQDLVDHEWHVLPQESIFRFSFVPVVDGDFLSDTPEALINTGDFQDLQVLVGVVKDEGSYFLVYGVPGFSKDNESLISRAQFLAGVRIGVPQASDLAAEAVVLHYTDWLHPEDPTHLRDAMSAVVGDHNVVCPVAQLAGRLAAQGARVYAYIFEHRASTLTWPLWMGVPHGYEIEFIFGLPLDPSLNYTTEERIFAQRLMKYWTNFARTGDPNDPRDSKSPQWPPYTTAAQQYVSLNLKPLEVRRGLRAQTCAFWNRFLPKLLSA
|
CC[N@@H+]1CC[N@H+](CC1)C1CCN(CC1)C(=O)COc1ccc(cc1)C
| 18
| 4.744728
|
CC[NH+]1CC[NH+](C2CCN(C(=O)COc3ccc(C)cc3)CC2)CC1
| -1.129144
|
GAMAQKNEDECAVCRDGGELICCDGCPRAFHLACLSPPLREIPSGTWRCSSCLQATVQEVQPRAEE
|
[NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CO)CCCC[NH3+])CCCNC(=N)N)C)[C@H](O)C)CCC(=O)N)NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])C)CCCNC(=N)N
| 5
| 5.30103
|
C[C@H]([NH3+])C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)O)[C@@H](C)O
| -0.77251
|
EADCGLRPLFEKKSLEDKTERELLESY
|
NC(=N)c1ccc(cc1)Cc1nc2c(n1C)ccc(c2)NS(=O)(=O)c1ccccc1
| 1.5
| 5.823909
|
Cn1c(Cc2ccc(C(=N)N)cc2)nc2cc(NS(=O)(=O)c3ccccc3)ccc21
| -0.437303
|
ADFQPSIWGDLFLNCPDDAETEKRHQQLKEEVRKMIVAPMANSTQKLAFIDSVQRLGVSYHFTKEIEDELENIYHNNNDAENDLYTTSIRFRLLREHGYNVSCDVFNKFKDEQGNFKSSVTSDVRGLLELYQASYLRVHGEDILDEAISFTTHHLSLAVASLDHPLSEEVSHALKQSIRRGLPRVEARHYLSVYQDESHNKALLEFAKIDFNMLQFLHRKELSEICRWWKDLDFQRKLPYARDRVVEGYFWISGVYFEPQYSLGRKMLTKVIAMASIVDDTYDSYATYEELIPYTNAIERWDIKCIDEIPEYMKPSYKALLDVYEEMVQLVAEHGRQYRVEYAKNAMIRLAQSYLVEAKWTLQNYKPSFEEFKANALPTCGYAMLAITSFVGMGDIVTPETFKWAASDPKIIQASTIICRFMDDVAEHKFDCSAIECYMEEYGVTAQEAYDVFNKHVESAWKDLNQEFLKPTEMPTEVLNRSLNLARVMDVLYREYVGKAAKGGITSLLIEPIAL
|
C/C(=C(\CO[P@@](=O)(OP(=O)(O)O)O)/F)/CC/C=C(/CCC=C(C)C)\C
| 30
| 4.522879
|
CC(C)=CCC/C(C)=C/CC/C(C)=C(\F)CO[P@](=O)(O)OP(=O)(O)O
| -1.271366
|
KLVLDLERLAHVPQEKAGPLQRYAATIQSQRGDYNGKVLSIRQDDLRTLAVIYDQSPSVLTEQLISWGVLDA
|
O[C@@H]1[C@@H]2O[P@](=O)(O)OC[C@H]3O[C@H]([C@@H]([C@@H]3O[P@@](=O)(OC[C@H]2O[C@H]1n1cnc2c1nc(N)[nH]c2=O)O)O)n1cnc2c1nc(N)[nH]c2=O
| 2.5
| 5.60206
|
Nc1nc2c(ncn2[C@@H]2O[C@@H]3CO[P@@](=O)(O)O[C@@H]4[C@@H](CO[P@@](=O)(O)O[C@H]3[C@H]2O)O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@@H]4O)c(=O)[nH]1
| -0.579526
|
PEMVRGQVFDVGPRYTNLSYIGEGAYGMVCSAYDNLNKVRVAIKKISPFEHQTYCQRTLREIKILLRFRHENIIGINDIIRAPTIEQMKDVYIVQDLMETDLYKLLKTQHLSNDHICYFLYQILRGLKYIHSANVLHRDLKPSNLLLNTTCDLKICDFGLARVADPDHDHTGFLTEYVATRWYRAPEIMLNSKGYTKSIDIWSVGCILAEMLSNRPIFPGKHYLDQLNHILGILGSPSQEDLNCIINLKARNYLLSLPHKNKVPWNRLFPNADSKALDLLDKMLTFNPHKRIEVEQALAHPYLEQYYDPSDEPIAEAPFKFDMELDDLPKEKLKELIFEETARFQ
|
O=C1NCCn2c1cc(c2)c1ccnc(n1)NC1CCOCC1
| 0.0028
| 8.552842
|
O=C1NCCn2cc(-c3ccnc(NC4CCOCC4)n3)cc21
| 1.312158
|
MKITVLGCGALGQLWLTALCKQGHEVQGWLRVPQPYCSVNLVETDGSIFNESLTANDPDFLATSDLLLVTLKAWQVSDAVKSLASTLPVTTPILLIHNGMGTIEELQNIQQPLLMGTTTHAARRDGNVIIHVANGITHIGPARQQDGDYSYLADILQTVLPDVAWHNNIRAELWRKLAVNCVINPLTAIWNCPNGELRHHPQEIMQICEEVAAVIEREGHHTSAEDLRDYVMQVIDATAENISSMLQDIRALRHTEIDYINGFLLRRARAHGIAVPENTRLFEMVKRKESEY
|
O[C@@H]1[C@@H](CO[P@@](=O)(O[P@](=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2O)O)O)O)O)O[C@H]([C@@H]1OP(=O)(O)O)n1cnc2c1ncnc2N
| 61
| 4.21467
|
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@@](=O)(O)OC[C@H]2O[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1OP(=O)(O)O
| -1.468952
|
RRTAFFFDELCLWHAAGPHALTLPVGGWVQPPAAAGHAESPETKRRLKSLLDVSGLTARLQLRSAPPASDEDLLRVHPAHYLERFKALSDAGGGSLGQDAPIGPGSYEIARLSAGLAIAALDAVLAGEADNAYSLSRPPGHHCLPDQAMGFCFFANIAVAIEAAKARHGVERVAVLDWDVHHGNGTQAIYYRRDDVLSISLHQDGCFPPGYSGAEDIGEDRGRGFNLNVPLLPGGGHDAYMQAMQRIVLPALERFRPQLIVVASGFDANAVDPLARMQLHSDSFRAMTAMVRDAAERHAGGRLVVVHEGGYSEAYVPFCGLAVIEELSGVRSAVRDPLRDFIELQQPNAAFRDFQRQRLEELAAQFGLCPAQPL
|
ONC(=O)/C=C/c1ccc(cc1)/N=N/c1c(C)nn(c1C)C
| 0.053
| 7.275724
|
Cc1nn(C)c(C)c1/N=N/c1ccc(/C=C/C(=O)NO)cc1
| 0.493425
|
MRRPTPTVYVGRVPIGGAHPIAVQSMTNTPTRDVEATTAQVLELHRAGSEIVRLTVNDEEAAKAVPEIKRRLLAEGAEVPLVGDFHFNGHLLLRKYPKMAEALDKFRINPGTLGRGRHKDEHFAEMIRIAMDLGKPVRIGANWGSLDPALLTELMDRNARRPEPKSAHEVVLEALVESAVRAYEAALEMGLGEDKLVLSAKVSKARDLVWVYRELARRTQAPLHLGLTEAGMGVKGIVASAAALAPLLLEGIGDTIRVSLTPAPGEPRTKEVEVAQEILQALGLRAFAPEVTSCPGCGRTTSTFFQELAEEVSRRLKERLPEWRARYPGVEELKVAVMGCVVNGPGESKHAHIGISLPGAGEEPKAPVYADGKLLTILKGEGIAEEFLRLVEDYVKTRFAP
|
C#CCO[P@@](=O)(OP(=O)(O)O)O
| 0.77
| 6.113509
|
C#CCO[P@](=O)(O)OP(=O)(O)O
| -0.251647
|
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDTVYCPRHVICTAEDMLNPNYEDLLIRKSNHSFLVQAGNVQLRVIGHSMQNCLLRLKVDTSNPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNHTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGKFYGPFVDRQTAQAAGTDTTITLNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCAALKELLQNGMNGRTILGSTILEDEFTPFDVVRQCSGVTFQ
|
c1ccccc1
| 0.7
| 6.154902
|
c1ccccc1
| -0.225111
|
HWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASF
|
C[NH2+][C@H]1C[C@H](C)S(=O)(=O)c2c1cc(s2)S(=O)(=O)N
| 0.00188
| 8.725842
|
C[NH2+][C@H]1C[C@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21
| 1.423065
|
EEILEKLRSIVSVGDPKKKYTRFEKIGQGASGTVYTAMDVATGQEVAIKQQPKKELIINEILVMRENKNPNIVNYLDSYLDELWVVMEYLAGGSLTDVVTETCMDEGQIAAVCRECLQALEFLHSNQVIHRNIKSDNILLGMDGSVKLTDFGFCAQITPEQSKRSTMVGTPYWMAPEVVTRKAYGPKVDIWSLGIMAIEMIEGEPPYLNENPLRALYLIATNGTPELQNPEKLSAIFRDFLNRCLEMDVEKRGSAKELLQHQFLKIAKPLSSLTPLIAAAKEATK
|
C[C@@H](c1ccc2-c([nH]1)ccn2)Nc1nccc(n1)Nc1[nH]nc(c1)C1CC1
| 0.032
| 7.49485
|
C[C@H](Nc1nccc(Nc2cc(C3CC3)n[nH]2)n1)c1ccc2nccc-2[nH]1
| 0.633902
|
EQARPYAIPAGQLGDVLNRFAREAGITLSATPAQTGGYSSQGLRGSFTVQQGLARLLADTPLEAEDQGDGSFVLREAPAKDGDVLNMQAVEVFALGNDGYLATHSQIATKTSKPLLETSQTVSVITREQIDDTASKTVQQAMRYTPGIFTGQVGASNRYDYVVMRGFADNSVDNIYLDGLKAMGDSGTFSSMQVDPYFLERIDVLKGPSSVLYGRSLPGGLVALTSKKPLYEDYRQITGSIGNMGQKEMGFDFSGPLDEEKRIAYRLIGLGKGSDTQFDHVKEERYAIAPTLAIDFSDDTTLTLQGYLQHDPNGGYHGGVPADGTLSHHNGRHISREFFDGEPSKDDFDRTQRMFGYQLEHRIDDVWSARQNFRYLDSDVDLSQVYAYGWSASEPNKLNRYFSGAREHLQAYIVDNMLQAEFATGAARHTLLTGLDYQRRRTVVDWRSGSASALDAFNPVYGDDAISYFPDDNHTRRLEQTGVYLQDLIDIDQWRFSLGLRQDWVSVTDKNRSTGSKADDDWEKFTGRIGALYLFDNGLAPYVSYSESFNPNAYSDASGTPLAPTEGKQWELGLKFQAPGSNSFYTASLFHITQENVASKEPQDNFYTSVGEVRSQGLELEAHTQLSDNLKLLGSYTYTDITYTKSLDGNQGHTPNQAPKHMASLWADYAFDAGPLSGLSIGGGARYVGETWADKENTLRVPDYTLVDARIGYDLGKLGLKGLDVSLNANNLLDKDYVASCYSLDFCYFGEKRNVTATVNYQF
|
[NH3+]CCCCC[N+]1=C2CCC(=O)NCCCCC[N+]3=C4O[Fe]5(O1)(O2)(O[N+](=C(O5)C)CCCCCNC(=O)CC4)O3
| 0.0066
| 8.180456
|
CC1=[N+]2CCCCCNC(=O)CCC3=[N+]4CCCCCNC(=O)CCC5=[N+](CCCCC[NH3+])O[Fe](O1)(O5)(O3)(O2)O4
| 1.073429
|
PQITLWKRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF
|
CC(CN(S(=O)(=O)c1ccc(cc1)[C@H](O)C)C[C@H]([C@@H](NC(=O)O[C@H]1CO[C@@H]2[C@H]1CCO2)CC1CCCCC1)O)C
| 0.000109
| 9.962573
|
CC(C)CN(C[C@@H](O)[C@H](CC1CCCCC1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc([C@@H](C)O)cc1
| 2.215907
|
KEDTQATREGILDAAEACFHEHGVARTTLEMIGARAGYTRGAVYWHFKNKSEVLAAIVERVHLPFMQELERTSTDQRDTPVHDLRAVMIHSFIELSEDERLRKTMEIMLRSDASANTRVLTEMQQAGFRDALDRMERALRRARDLGQLREGADPKIAARMLHATVLGVLHGAMVEPELMDLKRDGMLALDMTLAAYVKDGVFVPGTVPEPLPE
|
Clc1ccc(c(c1)O)Oc1ccc(cc1Cl)Cl
| 0.63
| 6.200659
|
Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl
| -0.195776
|
EDPQLLVRVRGGQLRGIRLKAPGGPVSAFLGIPFAEPPVGSRRFMPPEPKRPWSGVLDATTFQNVCYQYVDTLYPGFEGTEMWNPNRELSEDCLYLNVWTPYPRPASPTPVLIWIYGGGFYSGAASLDVYDGRFLAQVEGAVLVSMNYRVGTFGFLALPGSREAPGNVGLLDQRLALQWVQENIAAFGGDPMSVTLFGESAGAASVGMHILSLPSRSLFHRAVLQSGTPNGPWATVSAGEARRRATLLARLVGCPPGGAGGNDTELIACLRTRPAQDLVDHEWHVLPQESIFRFSFVPVVDGDFLSDTPEALINTGDFQDLQVLVGVVKDEGSYFLVYGVPGFSKDNESLISRAQFLAGVRIGVPQASDLAAEAVVLHYTDWLHPEDPTHLRDAMSAVVGDHNVVCPVAQLAGRLAAQGARVYAYIFEHRASTLTWPLWMGVPHGYEIEFIFGLPLDPSLNYTTEERIFAQRLMKYWTNFARTGDPNDPRDSKSPQWPPYTTAAQQYVSLNLKPLEVRRGLRAQTCAFWNRFLPKL
|
CC[N+](Cc1ccccc1N(=O)=O)(CCCCCn1c(C)cc(=O)n(c1=O)CCCCC[N+](Cc1ccccc1N(=O)=O)(CC)CC)CC
| 0.000022
| 10.657578
|
CC[N+](CC)(CCCCCn1c(C)cc(=O)n(CCCCC[N+](CC)(CC)Cc2ccccc2[N+](=O)[O-])c1=O)Cc1ccccc1[N+](=O)[O-]
| 2.661459
|
SGSSEQELAAIVRDLGCGPYFLGTHDKRFPGFLAGNKLACAIVNTAGRETGGVHWLAFGWNPRSRTCYMFDPFGFSDRRLKQIYSFEYEAMLRRSALALSPDRCLSLEQSTQTVQGPDSAACGLFCCMFLHAFVHWPDRPMDGNPTMNLLTGVPNGMLQSPQVLPTLRRNQEKLYRFLAHHSPYFRSHRAAIEHATAFDKMKQL
|
CC[NH2+][C@@H](c1cc(Cl)cc(c1)Cl)C(=O)N[C@@H](C(C)(C)C)C(=O)NCC(=O)NCCCS(=O)(=O)C
| 0.001
| 9
|
CC[NH2+][C@H](C(=O)N[C@H](C(=O)NCC(=O)NCCCS(C)(=O)=O)C(C)(C)C)c1cc(Cl)cc(Cl)c1
| 1.598822
|
DKWEMERTDITMKHKLGGGQYGEVYEGVWKKYSLTVAVKTLKEDTMEVEEFLKEAAVMKEIKHPNLVQLLGVCTREPPFYIITEFMTYGNLLDYLRECNRQEVNAVVLLYMATQISSAMEYLEKKNFIHRDLAARNCLVGENHLVKVADFGLSRLMTGDTYTAHAGAKFPIKWTAPESLAYNKFSIKSDVWAFGVLLWEIATYGMSPYPGIDLSQVYELLEKDYRMERPEGCPEKVYELMRACWQWNPSDRPSFAEIHQAFETMFQESSI
|
COc1cc2c(cc1OCCC[N@@H+]1CC[N@@H+](CC1)C)ncc(c2Nc1cc(OC)c(cc1Cl)Cl)C#N
| 0.0011
| 8.958608
|
COc1cc(Nc2c(C#N)cnc3cc(OCCC[NH+]4CC[NH+](C)CC4)c(OC)cc23)c(Cl)cc1Cl
| 1.572286
|
DILLTQSPVILSVSPGERVSFSCRASQSIGTNIHWYQQRTNGSPRLLIKYASESISGIPSRFSGSGSGTDFTLSINSVESEDIADYYCQQNNNWPTTFGAGTKLELKRTVAAPSVFIFPPSDEQLKSGTASVVCLLNNFYPREAKVQWKVDNALQSGNSQESVTEQDSKDSTYSLSSTLTLSKADYEKHKVYACEVTHQGLSSPVTKSFNRGA
|
[NH3+]CCCC[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(cc2)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CSSC[C@H](NC1=O)C(=O)O)[NH3+])CCC(=O)N)Cc1ccccc1)CC(=O)O)[C@H](O)C
| 50
| 4.30103
|
CC(C)C[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]([NH3+])CSSC[C@@H](C(=O)O)NC(=O)[C@H](CCCC[NH3+])NC1=O
| -1.413589
|
PQAKYRHDYRAPDYQITDIDLTFDLDAQKTVVTAVSQAVRHGASDAPLRLNGEDLKLVSVHINDEPWTAWKEEEGALVISNLPERFTLKIINEISPAANTALEGLYQSGDALCTQCEAEGFRHITYYLDRPDVLARFTTKIIADKIKYPFLLSNGNRVAQGELENGRHWVQWQDPFPKPCYLFALVAGDFDVLRDTFTTRSGREVALELYVDRGNLDRAPWAMTSLKNSMKWDEERFGLEYDLDIYMIVAVDFFNMGAMENKGLNIFNSKYVLARTDTATDKDYLDIERVIGHEYFHNWTGNRVTCRDWFQLSLKEGLTVFRDQEFSSDLGSRAVNRINNVRTMRGLQFAEDASPMAHPIRPDMVIEMNNFYTLTVYEKGAEVIRMIHTLLGEENFQKGMQLYFERHDGSAATCDDFVQAMEDASNVDLSHFRRWYSQSGTPIVTVKDDYNPETEQYTLTISQRTPATPDQAEKQPLHIPFAIELYDNEGKVIPLQKGGHPVNSVLNVTQAEQTFVFDNVYFQPVPALLCEFSAPVKLEYKWSDQQLTFLMRHARNDFSRWDAAQSLLATYIKLNVARHQQGQPLSLPVHVADAFRAVLLDEKIDPALAAEILTLPSVNEMAELFDIIDPIAIAEVREALTRTLATELADELLAIYNANYQSEYRVEHEDIAKRTLRNACLRFLAFGETHLADVLVSKQFHEANNMTDALAALSAAVAAQLPCRDALMQEYDDKWHQNGLVMDKWFILQATSPAANVLETVRGLLQHRSFTMSNPNRIRSLIGAFAGSNPAAFHAEDGSGYLFLVEMLTDLNSRNPQVASRLIEPLIRLKRYDAKRQEKMRAALEQLKGLENLSGDLYEKITKALA
|
CC(C[C@H]([C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC(=O)O)C(C)C)C(C)C)O)[NH3+])C
| 0.047
| 7.327902
|
CC(C)C[C@@H]([NH3+])[C@H](O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)C(C)C)C(C)C
| 0.526875
|
HWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK
|
OCCS(=O)(=O)c1c(NCc2ccccc2)c(F)c(c(c1F)F)S(=O)(=O)N
| 0.0048
| 8.318759
|
NS(=O)(=O)c1c(F)c(F)c(S(=O)(=O)CCO)c(NCc2ccccc2)c1F
| 1.162092
|
DRGVSTFSPEGRLFQVEYSLEAIKLGSTAIGIATKEGVVLGVEKRATSPLLESDSIEKIVEIDRHIGCAMSGLTADARSMIEHARTAAVTHNLYYDEDINVESLTQSVCDLALRFGELMSRPFGVALLIAGHDADDGYQLFHAEPSGTFYRYNAKAIGSGSEGAQAELLNEWHSSLTLKEAELLVLKILKQVMEEKLDENNAQLSCITKQDGFKIYDNEKTAELIKELKEKEAAE
|
OC[C@H]([C@@H]([C@@H](NC(=O)[C@H](Cc1ccc(cc1)OC)NC(=O)[C@H](NC(=O)C[NH+]1CCOCC1)C)CC1CCCCC1)O)C
| 0.036
| 7.443697
|
COc1ccc(C[C@H](NC(=O)[C@@H](C)NC(=O)C[NH+]2CCOCC2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)[C@H](C)CO)cc1
| 0.601109
|
ASASVLDYLELADEHSIVELKATEKMAGQSIIDLDIRAQYGINIIAIKRGKEFIISPNPNINLEIGDILIMIGHDNDLNRFEKNI
|
O[C@@H]1[C@@H]2O[P@](=O)(O)OC[C@H]3O[C@H]([C@@H]([C@@H]3O[P@@](=O)(OC[C@H]2O[C@H]1n1cnc2c1ncnc2N)O)O)n1cnc2c1ncnc2N
| 0.0431
| 7.365523
|
Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@@](=O)(O)O[C@@H]3[C@@H](CO[P@@](=O)(O)O[C@H]2[C@H]1O)O[C@@H](n1cnc2c(N)ncnc21)[C@@H]3O
| 0.550993
|
DKKQALLEAATQAIAQSGIAASTAVIARNAGVAEGTLFRYFATKDELINTLYLHLKQDLCQSMIMELDRSITDAKMMTRFIWNSYISWGLNHPARHRAIRQLAVSEKLTKETEQRADDMFPELRDLCHRSVLMVFMSDEYRAFGDGLFLALAETTMDFAARDPARAGEYIALGFEAMWRALTRE
|
CCOC(=O)c1ccccc1C1c2cc(C)c(cc2Oc2c1cc(C)c(c2)NCC)NCC
| 26.4
| 4.578396
|
CCNc1cc2c(cc1C)C(c1ccccc1C(=O)OCC)c1cc(C)c(NCC)cc1O2
| -1.235775
|
MELSFGARAELPRIHPVASKLLRLMQKKETNLCLSADVSLARELLQLADALGPSICMLKTHVDILNDFTLDVMKELITLAKHEFLIFENRKFADIGNTVKKQYEGGIFKIASWADLVNAHVVPGSGVVKGLQEVGLPLHRGCLLIAEMSSTGSLATGDYTRAAVRMAEEHSEFVVGFISGSRVSMKPEFLHLTPGVQLEAGGDNLGQQYNSPQEVIGKRGSDIIIVGRGIISAADRLEAAEMYRKAAWEAYLSRLG
|
O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cc(F)c(=O)[nH]c1=O)COP(=O)(O)O
| 320
| 3.49485
|
O=c1[nH]c(=O)n([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)cc1F
| -1.930414
|
FQSMSLQGKVALVTGASRGIGQAIALELGRLGAVVIGTATSASGAEKIAETLKANGVEGAGLVLDVSSDESVAATLEHIQQHLGQPLIVVNNAMKDDEWFDVVNTNLNSLYRLSKAVLRGMTKARWGRIINIGSVVGAMGNAGQTNYAAAKAGLEGFTRALAREVGSRAITVNAVAPGFIDTDMTRELPEAQREALLGQIPLGRLGQAEEIAKVVGFLASDGAAYVTGATVPVNGGMYMS
|
FC(c1nc2c([nH]1)cccc2)(F)F
| 137.690002
| 3.861098
|
FC(F)(F)c1nc2ccccc2[nH]1
| -1.69562
|
IFPKQYPIINFTTAGATVQSYTNFIRAVRGRLTTGADVRHEIPVLPNRVGLPINQRFILVELSNHAELSVTLALDVTNAYVVGYRAGNSAYFFHPDNQEDAEAITHLFTDVQNRYTFAFGGNYDRLEQLAGNLRENIELGNGPLEEAISALYYYSTGGTQLPTLARSFIICIQMISEAARFQYIEGEMRTRIRYNRRSAPDPSVITLENSWGRLSTAIQESNQGAFASPIQLQRRNGSKFSVYDVSILIPIIALMVYRCAPPPSSQF
|
NC1=N[C@H]2C(=NC=C2)C(=O)N1
| 1,400
| 2.853872
|
NC1=N[C@@H]2C=CN=C2C(=O)N1
| -2.341331
|
MDVFLMIRRHKTTIFTDAKESSTVFELKRIVEGILKRPPDEQRLYKDDQLLDDGKTLGEGFTSQTARPQAPATVGLAFRADDTFEALIEPFSSPPELPDVM
|
O[C@@H]1C[C@H](N(C1)C(=O)CC(C)(C)C)C(=O)NCc1ccc(cc1)c1scnc1
| 7.09
| 5.149354
|
CC(C)(C)CC(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2cncs2)cc1
| -0.869746
|
SMKRVQPCSLDPATQKLITNIFSKEMFKNTMALMDLDVKKMPLGKLSKQQIARGFEALEALEEALKDGGQSLEELSSHFYTVIPHNFGHSQPPPINSPELLQAKKDMLLVLADIELAQALQAVSEQEKTVEEVPHPLDRDYQLLKCQLQLLDSGAPEYKVIQTYLEQTGSNHRCPTLQHIWKVNQEGEEDRFQAHSKLGNRKLLWHGTNMAVVAAILTSGLRIMPHSGGRVGKGIYFASENSKSAGYVIGMKCGAHHVGYMFLGEVALGREHHINTDNPSLKSPPPGFDSVIARGHTEPDPTQDTELELDGQQVVVPQGQPVPCPEFSSSTFSQSEYLIYQESQCRLRYLLEVH
|
O=C(N[C@H](c1ccc(cc1)n1cncc1)C)CCc1nc2ccccc2c(=O)[nH]1
| 13.2
| 4.879426
|
C[C@H](NC(=O)CCc1nc2ccccc2c(=O)[nH]1)c1ccc(-n2ccnc2)cc1
| -1.042791
|
STRKAVIGYYFIPTNQINNYTETDTSVVPFPVSNITPAKAKQLTHINFSFLDINSNLECAWDPATNDAKARDVVNRLTALKAHNPSLRIMFSIGGWYYSNDLGVSHANYVNAVKTPAARTKFAQSCVRIMKDYGFDGVDIDWEYPQAAEVDGFIAALQEIRTLLNQQTIADGRQALPYQLTIAGAGGAFFLSRYYSKLAQIVAPLDYINLMTYDLAGPWEKITNHQAALFGDAAGPTFYNALREANLGWSWEELTRAFPSPFSLTVDAAVQQHLMMEGVPSAKIVMGVPFYGRAFKGVSGGNGGQYSSHSTPGEDPYPNADYWLVGCDECVRDKDPRIASYRQLEQMLQGNYGYQRLWNDKTKTPYLYHAQNGLFVTYDDAESFKYKAKYIKQQQLGGVMFWHLGQDNRNGDLLAALDRYFNAADYDDSQLDMGTGLRYTGVGPGNLPIMTAPAYVPGTTYAQGALVSYQGYVWQTKWGYITSAPGSDSAWLKVGRLA
|
C#CCO[C@H]1[C@](C)(O)C[C@@H](C)[C@@H]2OC(C)(C)O[C@H]([C@H]2C)[C@]([C@H](OC(=O)[C@@H]([C@H]([C@@H]1C)OC(=O)NCCCNC(=N)NC(=O)NC)C)CC)(C)O
| 0.036
| 7.443697
|
C#CCO[C@@H]1[C@@H](C)[C@H](OC(=O)NCCCNC(=N)NC(=O)NC)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@@H]2OC(C)(C)O[C@H]([C@@H]2C)[C@H](C)C[C@@]1(C)O
| 0.601109
|
XELENIVANTVLLKAREGGGGNRKGKSKKWRQMLQFPHISQCEELRLSLERDYHSLCERQPIGRLLFREFCATRPELSRCVAFLDGVAEYEVTPDDKRKACGRQLTQNFLSHTGPDLIPEVPRQLVTNCTQRLEQGPCKDLFQELTRLTHEYLSVAPFADYLDSIYFNRFLQWKWLERQPVTKNTFRQYRVLGKGGFGEVCACQVRATGKMYACKKLEKKRIKKRKGEAMALNEKQILEKVNSRFVVSLAYAYETKDALCLVLTLMNGGDLKFHIYHMGQAGFPEARAVFYAAEICCGLEDLHRERIVYRDLKPENILLDDHGHIRISDLGLAVHVPEGQTIKGRVGTVGYMAPEVVKNERYTFSPDWWALGCLLYEMIAGQSPFQKKIKREEVERLVKEVPEEYSERFSPQARSLCSQLLCKDPAERLGCRGGSAREVKEHPLFKKLNFKRLGAGMLEPPFKPDPQAIYCKDVLDIEQFSTVKGVELEPTDQDFYQKFATGSVPIPWQNEMVETECFQELNVFGLDGSVPPDLDWKGQPPAPPKKGLLQRLFS
|
OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cc(c2c1ncnc2N)C(=O)N
| 1
| 6
|
NC(=O)c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(N)c12
| -0.324415
|
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF
|
O=C(N[C@H]([C@H](C[C@@]1(NC=C(C1=O)[C@@H]1[C@H](OC(=O)N)Cc2c1cccc2)Cc1ccccc1)O)Cc1ccccc1)O[C@@H]1COCC1
| 0.002
| 8.69897
|
NC(=O)O[C@@H]1Cc2ccccc2[C@@H]1C1=CN[C@@](Cc2ccccc2)(C[C@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CCOC2)C1=O
| 1.405838
|
DTRTLWTTPDTSPNCTIAQDKDSKLTLVLTKCGSQILANVSLIVVAGKYHIINNKTNPEIKSFTIKLLFNKNGVLLDNSNLGKAYWNFRSGNSNVSTAYEKAIGFMPNLVAYPKPSNSKKYARDIVYGTIYLGGKPDQPAVIKTTFNQETGCEYSITFDFSWSKTYENVEFETTSFTFSYIAQE
|
OC[C@H]([C@H]([C@@H]1O[C@@](C[C@@H]([C@H]1NC(=O)C)O)(O[C@@H]1[C@@H](O)[C@H](O)O[C@@H]([C@@H]1O)CO)C(=O)O)O)O
| 7,000
| 2.154902
|
CC(=O)N[C@@H]1[C@@H](O)C[C@](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O)[C@@H]2O)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO
| -2.789426
|
PINVAIFGSTGSIGTNALNIIRECNKIENVFNVKALYVNKSVNELYEQAREFLPEYLCIHDKSVYEELKELVKNIKDYKPIILCGDEGMKEICSSNSIDKIVIGIDSFQGLYSTMYAIMNNKIVALANKESIVSAGFFLKKLLNIHKNAKIIPVDSEHSAIFQCLDNNKVLKTKCLQDNFSKINNINKIFLCSSGGPFQNLTMDELKNVTSENALKHPKWKMGKKITIDSATMMNKGLEVIETHFLFDVDYNDIEVIVHKECIIHSCVEFIDKSVISQMYYPDMQIPILYSLTWPDRIKTNLKPLDLAQVSTLTFHKPSLEHFPCIKLAYQAGIKGNFYPTVLNASNEIANNLFLNNKIKYFDISSIISQVLESFNSQKVSENSEDLMKQILQIHSWAKDKATDIYNKHN
|
O=C(N(O)C)C[C@H](c1ccccc1)CP(=O)(O)O
| 3.3
| 5.481486
|
CN(O)C(=O)C[C@@H](CP(=O)(O)O)c1ccccc1
| -0.656823
|
AVQQKLAALEKSSGGRLGVALIDTADNTQVLYRGDERFPMCSTSKVMAAAAVLKQSETQKQLLNQPVEIKPADLVNYNPIAEKHVNGTMTLAELSAAALQYSDNTAMNKLIAQLGGPGGVTAFARAIGDETFRLDRTEPTLNTAIPGDPRDTTTPRAMAQTLRQLTLGHALGETQRAQLVTWLKGNTTGAASIRAGLPTSWTAGDKTGSGDYGTTNDIAVIWPQGRAPLVLVTYFTQPQQNAESRRDVLASAARIIAEGL
|
O=C(c1cccc(c1)c1ncccn1)Nc1cccc(c1)c1nnn[nH]1
| 9.7
| 5.013228
|
O=C(Nc1cccc(-c2nnn[nH]2)c1)c1cccc(-c2ncccn2)c1
| -0.957013
|
RGSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGAWAGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGAVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVETSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYN
|
O[C@@H]([C@@H](NC(=O)c1cc(cc(c1)N(S(=O)(=O)C)C)C(=O)N[C@@H](c1ccccc1)C)Cc1ccccc1)C[NH2+]C1CC1
| 0.015
| 7.823909
|
C[C@@H](NC(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C[NH2+]C2CC2)cc(N(C)S(C)(=O)=O)c1)c1ccccc1
| 0.844854
|
NKMEAKIDELINNDPVWSSQNESLISKPYNHILLKPGKNFRLNLIVQINRVMNLPKDQLAIVSQIVELLHNSSLLIDDIEDNAPLRRGQTTSHLIFGVPSTINTANYMYFRAMQLVSQLTTKEPLYHNLITIFNEELINLHRGQGLDIYWRDFLPEIIPTQEMYLNMVMNKTGGLFRLTLRLMEALSPHSLVPFINLLGIIYQIRDDYLNLKDEKGFAEDITEGKLSFPIVHALNFTKTKGQTEQHNEILRILLLRTSDKDIKLKLIQILEFDTNSLAYTKNFINQLVNMIKNDYIIDH
|
OP(=O)(C(P(=O)(O)O)(Cc1cccc(c1)c1cccc2c1oc1c2cccc1)O)O
| 0.11
| 6.958607
|
O=P(O)(O)C(O)(Cc1cccc(-c2cccc3c2oc2ccccc23)c1)P(=O)(O)O
| 0.290128
|
MDKTVTLATVGTTNPFSYEKKGKLTGYDIEVAKEVFKASDKYDVKYQKTEWTSIFSGLDSDKYQIGANNISYTKERANKYLYSNPTASNPLVLVVPKDSDIKSYNDIAGHSTQVVQGNTTVPMLQKFNKNHENNQVKLNFTSEDLAHQIRNVSDGKYDFKIFEKISAETIIKEQGLDNLKVIDLPSDQKPYVYFIFAQDQKDLQKFVNKRLKKLYENGTLEKLSKKYLGGSYLPDKKDM
|
C[NH2+][C@H](C(=O)NCC(=O)O)CSSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)[NH3+]
| 12.2
| 4.91364
|
C[NH2+][C@@H](CSSC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)O)C(=O)NCC(=O)O)C(=O)NCC(=O)O
| -1.020857
|
APQQINDIVHRTITPLIEQQKIPGMAVAVIYQGKPYYFTWGYADIAKKQPVTQQTLFELGSVSKTFTGVLGGDAIARGEIKLSDPTTKYWPELTAKQWNGITLLHLATYTAGGLPLQVPDEVKSSSDLLRFYQNWQPAWAPGTQRLYANSSIGLFGALAVKPSGLSFEQAMQTRVFQPLKLNHTWINVPPAEEKNYAWGYREGKAVHVSPGALDAEAYGVKSTIEDMARWVQSNLKPLDINEKTLQQGIQLAQSRYWQTGDMYQGLGWEMLDWPVNPDSIINGSDNKIALAARPVKAITPPTPAVRASWVHKTGATGGFGSYVAFIPEKELGIVMLANKNYPNPARVDAAWQILNALQ
|
OB(CNC(=O)/C(=N\OC(C(=O)O)(C)C)/c1csc(n1)N)O
| 0.02
| 7.69897
|
CC(C)(O/N=C(\C(=O)NCB(O)O)c1csc(N)n1)C(=O)O
| 0.764759
|
QQTDLSQVWPEANQHFSKEIDDEANSYFQRIYNHPPHPTMSVDEVLEMLQRFKDSTIKREREVFNCMLRNLFEEYRFFPQYPDKELHITACLFGGIIEKGLVTYMALGLALRYVLEALRKPFGSKMYYFGIAALDRFKNRLKDYPQYCQHLASISHFMQFPHHLQEYIEYGQQSRDPPVK
|
CC[C@@H]([C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CO)C(C)C)CO)[C@H](CC)C)CCCNC(=N)N)CC(=O)N)Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)[NH3+])CCCNC(=N)N)CC(C)C)C
| 2
| 5.69897
|
CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]([NH3+])CCCNC(=N)N)[C@@H](C)CC)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)C(C)C
| -0.517399
|
VEYRNWSKPQCQITGFAPFSKDNSIRLSAGGDIWVTREPYVSCDPGKCYQFALGQGTTLDNKHSNDTVHDRIPHRTLLMNELGVPFHLGTRQVCIAWSSSSCHDGKAWLHVCITGDDKNATASFIYDGRLVDSIGSWSQNILRTQESECVCINGTCTVVMTDGSASGRADTRILFIEEGKIVHISPLSGSAQHIEECSCYPRYPGVRCICRDNWKGSNRPVVDINMEDYSIDSSYVCSGLVGDTPRNDDSSSNSNCRNPNNERGTQGVKGWAFDNGNDLWMGRTISKESRSGYETFKVIGGWSTPNSKSQVNRQVIVDNNNWSGYSGIFSVEGKSCINRCFYVELIRGRPQETRVWWTSNSIVVFCGTSGTYGTGSWPDGANINFMPI
|
O=COC[C@H]([C@H]([C@@H]1O[C@H](C[C@@H]([C@H]1NC(=O)C)NC(=N)N)C(=O)O)OC)O
| 0.129
| 6.88941
|
CO[C@H]([C@H](O)COC=O)[C@@H]1O[C@@H](C(=O)O)C[C@H](NC(=N)N)[C@H]1NC(C)=O
| 0.245767
|
DNQFYSVEVGDSTFTVLKRYQNLKPIGSGAQGIVCAAYDAVLDRNVAIKKLSRPFQNQTHAKRAYRELVLMKCVNHKNIISLLNVFTPQKTLEEFQDVYLVMELMDANLCQVIQMELDHERMSYLLYQMLCGIKHLHSAGIIHRDLKPSNIVVKSDCTLKILDFGLASFMMTPYVVTRYYRAPEVILGMGYKENVDIWSVGCIMGEMVRHKILFPGRDYIDQWNKVIEQLGTPCPEFMKKLQPTVRNYVENRPKYAGLTFPKLFPDSLFPADSEHNKLKASQARDLLSKMLVIDPAKRISVDDALQHPYINVWYDPAEVEAPQLDEREHTIEEWKELIYKEVMN
|
CCCn1c(nc(c1c1ccnc(n1)NC1CC1)c1ccc(c(c1)Cl)Cl)[C@@H]1CC[N@H+](CC1)C
| 0.0071
| 8.148742
|
CCCn1c(C2CC[NH+](C)CC2)nc(-c2ccc(Cl)c(Cl)c2)c1-c1ccnc(NC2CC2)n1
| 1.053098
|
RDVEEDVKGKLDEWLNALVHLDKQQVERIYEELQGEMKHVLDFEIINYYKLLYTRYLIMKRDISALEEELDKLKKVYKKYSPFQKLLYMYGRGLLCCLQYRWKDGLDYLLKTEVMAKEQGYHETGLYYNIALAYTHLDIHHLAIHFVNMALEGFRSEYKFRNIINCQILIAVSYTEKGQYEEALKMYESILREATSFADKDVLLAITLSNMGSIYYKKGKYQQAKKYYLDSLQLQKQIDLNYLDTIYEMALVCIKLEELEEARTLIDKGIDAAKQEERFNAKLYLLLMLRYKYFEEAKDYKAFLENEAIPLYKVYVELAEHFSSLSRFEESNRYYRLVIDLMN
|
[NH3+]CCCC[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)O)C(C)C)[C@H](CC)C)CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CO)[NH3+])CO
| 0.03
| 7.522879
|
CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CO)NC(=O)[C@@H]([NH3+])CO)C(=O)N[C@H](C(=O)NCC(=O)O)C(C)C
| 0.65187
|
RPRFSFSIAAREGKARTGTIEMKRGVIRTPAFMPVGTAATVKALKPETVRATGADIILGNTYHLMLRPGAERIAKLGGLHSFMGWDRPILTDSGGYQVMSLSTKQSEEGVTFKSHRHMLSPERSIEIQHLLGSDIVMAFDECTPYPATPSRAASSMERSMRWAKRSRDAFDSRKEQAENAALFGIQQGSVFENLRQQSADALAEIGFDGYAVGGLAVGEGQDEMFRVLDFSVPMLPDDKPHYLMGVGKPDDIVGAVERGIDMFDCVLPTRSGRNGQAFTWDGPINIRNARFSEDLKPLDSECHCAVCQKWSRAYIHHLIRAGEILGAMLMTEHNIAFYQQLMQKIRDSISEGRFSQFAQDFRARYF
|
Nc1cc(CSc2ncc[nH]2)c2c(c1)c(=O)[nH]c(n2)N
| 1.4
| 5.853872
|
Nc1cc(CSc2ncc[nH]2)c2nc(N)[nH]c(=O)c2c1
| -0.418095
|
AMTVAYIAIGSNLASPLEQVNAALKALGDIPESHILTVSSFYRTPPLGPQDQPDYLNAAVALETSLAPEELLNHTQRIELQQGRVRKAERWGPRTLDLDIMLFGNEVINTERLTVPHYDMKNRGFMLWPLFEIAPELVFPDGEMLRQILHTRAFDKLNKW
|
Brc1ccc(cc1)C(=O)CSc1nc2c([nH]1)c(=O)[nH]c(=N)[nH]2
| 0.7
| 6.154902
|
N=c1[nH]c(=O)c2[nH]c(SCC(=O)c3ccc(Br)cc3)nc2[nH]1
| -0.225111
|
RGSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVASIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYN
|
FC[C@@]1(NC(=N)O[C@@H](C1)C(F)(F)F)c1cc(ccc1F)NC(=O)c1ccc(cn1)C#N
| 0.019
| 7.721246
|
N#Cc1ccc(C(=O)Nc2ccc(F)c([C@]3(CF)C[C@@H](C(F)(F)F)OC(=N)N3)c2)nc1
| 0.77904
|
SDQTWVQCDACLKWRKLPDGMDQLPEKWYCSNNPDPQFRNCEVPEEPED
|
[NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@H](O)C)CO)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])C)CCCNC(=N)N)CCCC[N+](C)(C)C)CCC(=O)N)C)CCCNC(=N)N
| 0.64
| 6.19382
|
C[C@H]([NH3+])C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
| -0.200161
|
VIGDLKCTSDNINDKDTGPPPISTDTVDVTNGLGTYYVLDRVYLNTTLFLNGYYPTSGSTYRNMALKGSVLLSRLWFKPPFLSDFINGIFAKVKNTKVIKDRVMYSEFPAITIGSTFVNTSYSVVVQPRTINKLQGLLEVSVCQYNMCEYPQTICHPNLGNHRKELWHLDTGVVSCLYKRNFTYDVNADYLYFHFYQEGGTFYAYFTDTGVVTKFLFNVYLGMALSHYYVMPLTCNSKLTLEYWVTPLTSRQYLLAFNQDGIIFNAVDCMSDFMSEIKCKTQSIAPPTGVYELNGYTVQPIADVYRRKPNLPNCNIEAWLNDKSVPSPLNWERKTFSNCNFNMSSLMSFIQADSFTCNNIDAAKIYGMCFSSITIDKFAIPNGRKVDLQLGNLGYLQSFNYRIDTTATSCQLYYNLPAANVSVSRFNPSTWNKRFGFIEDSVFKPRPAGVLTNHDVVYAQHCFKAPKNFCPCKLNNGIGTCPAGTNYLTCTPDPITFTGTYKCPQTKSLVGIGEHCSGLAVKSDYCGGNSCTCRPQAFLGWSADSCLQGDKCNIFANFILHDVNSGLTCSTDLQKANTDIILGVCVNYDLYGILGQGIFVEVNATYYNSWQNLLYDSNGNLYGFRDYITNRTFMIRSCYSGRVSAAFHANSSEPALLFRNIKCNYVFNNSLTRQLQPINYFDSYLGCVVNAYNSTAISVQTCDLTVGSGYCVDYSTTGYRFTNFEPFTVNSVNDSLEPVGGLYEIQIPSEFTIGNMVEFIQTSSPKVTIDCAAFVCGDYAACKSQLVEYGSFCDNINAILTEVNELLDTTQLQVANSLMNGVTLSTKLKDGVNFNVDDINFSPVLGCLGSASSRSAIEDLLFDKVKLSDVGFVEAYNNCTGGAEIRDLICVQSYKGIKVLPPLLSENQFSGYTLAATSASLFPPWTAAAGVPFYLNVQYRINGLGVTMDVLSQNQKLIANAFNNALYAIQEGFDATNSALVKIQAVVNANAEALNNLLQQLSNRFGAISASLQEILSRLDALEAEAQIDRLINGRLTALNAYVSQQLSDSTLVKFSAAQAMEKVNECVKSQSSRINFCGNGNHIISLVQNAPYGLYFIHFSYVPTKYVTARVSPGLCIAGDRGIAPKSGYFVNVNNTWMYTGSGYYYPEPITENNVVVMSTCAVNYTKAPYVMLN
|
CO[C@@]1(C[C@H](O)[C@H]([C@@H](O1)[C@@H]([C@@H](COC(=O)C)O)O)NC(=O)C)C(=O)O
| 49.700001
| 4.303644
|
CO[C@]1(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)COC(C)=O)O1
| -1.411913
|
PQVTLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF
|
CC[C@@H]([C@@H](C(=O)NCc1ccccn1)NC(=O)[C@@H]([C@H]([C@@H]([C@@H](NC(=O)[C@H](Cc1[nH]cnc1)NC(=O)COc1cccc2c1cccc2)CC1CCCCC1)O)O)C(C)C)C
| 0.001
| 9
|
CC[C@H](C)[C@H](NC(=O)[C@H](C(C)C)[C@@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)COc1cccc2ccccc12)C(=O)NCc1ccccn1
| 1.598822
|
VYPKALRDEYIMSKTLGSGAGEVKLAFERKTCKKVAIKIISKALNVETEIEILKKLNHPCIIKIKNFFDAEDYYIVLELMEGGELFDKVVGNKRLKEATCKLYFYQMLLAVQYLHENGIIHRDLKPENVLLSSQEEDCLIKITDFGHSKILTSLMRTLCGTPTYLAPEVLVSVGTAGYNRAVDCWSLGVILFICLSGYPPFSEHRTQVSLKDQITSGKYNFIPEVWAEVSEKALDLVKKLLVVDPKARFTTEEALRHPWLQDEDMKRKFQDLLSEENESTALPQVL
|
CO[C@@H]1Cc2c(C[C@H]1OC)nc(nc2N[C@@H]1C[NH2+]C[C@H]1C(O)(C)C)c1cc(F)ccc1O
| 0.003
| 8.522879
|
CO[C@@H]1Cc2nc(-c3cc(F)ccc3O)nc(N[C@@H]3C[NH2+]C[C@H]3C(C)(C)O)c2C[C@H]1OC
| 1.292949
|
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMAGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF
|
O=C(N[C@H]([C@H](C[C@H](Cc1ccccc1)NC(=O)[C@@H](N1CCCNC1=O)C(C)C)O)Cc1ccccc1)COc1c(C)cccc1C
| 0.0011
| 8.958608
|
Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)N1CCCNC1=O
| 1.572286
|
MASSCAVQVKLELGHRAQVRKKPTVEGFTHDWMVFVRGPEHSNIQHFVEKVVFHLHESFPRPKRVCKDPPYKVEESGYAGFILPIEVYFKNKEEPRKVRFDYDLFLHLEGHPPVNHLRCEKLTFNNPTEDFRRKLLKA
|
[NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CO)CCCCNC(=O)CCC)CCCNC(=N)N)C)[C@H](O)C)CCC(=O)N)[NH3+]
| 3.9
| 5.408936
|
CCCC(=O)NCCCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]([NH3+])CCCC[NH3+])[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)O
| -0.703334
|
AEFVPPPECPVFEPSWEEFTDPLSFIGRIRPLAEKTGICKIRPPKDWQPPFACEVKSFRFTPRVQRLNELEAMTPREAFGFEQAVREYTLQSFGEMADNFKSDYFNMPVHMVPTELVEKEFWRLVSSIEEDVIVEYGADISSKDFGSGFPVKDGRRKILPEEEEYALSGWNLNNMPVLEQSVLAHINKVPWLYVGMCFSSFCWHIEDHWSYSINYLHWGEPKTWYGVPSHAAEQLEEVMRELAPELFESQPDLLHQLVTIMNPNVLMEHGVPVYRTNQCAGEFVVTFPRAYHSGFNQGYNFAEAVNFCT
|
OC(=O)[C@@H]1C=CN=C2C1=NC(=C2)[C@H](c1ccccc1Cl)OCC[NH+]1CCCCC1
| 0.18
| 6.744728
|
O=C(O)[C@@H]1C=CN=C2C=C([C@@H](OCC[NH+]3CCCCC3)c3ccccc3Cl)N=C21
| 0.153014
|
SQTSIFLQEWDIPFEQLEIGELIGFGQVYHGRWHGEVAIRLIDIERDNEDQLKAFKREVMAYRQTRHENVVLFMGACMSPPHLAIITSLCKGRTLYSVVRDAKIVLDVNKTRQIAQEIVKGMGYLHAKGILHKDLKSKNVFYDNGKVVITDFGLFSISGVLQDKLRIQNGWLCHLAPEIIRQLSPDDKLPFSKHSDVFALGTIWYELHAREWPFKTQPAEAIIWQMGTGMKPNLSQIGMGKEISDILLFCWAFEQEERPTFTKLMDMLEKLP
|
COc1cc2c(ncnc2cc1OC)Nc1ccc(cc1C)Oc1ccccc1
| 0.12
| 6.920819
|
COc1cc2ncnc(Nc3ccc(Oc4ccccc4)cc3C)c2cc1OC
| 0.265902
|
MKEIKLILTDIDGVWTDGGMFYDQTGNEWKKFNTSDSAGIFWAHNKGIPVGILTGEKTEIVRRRAEKLKVDYLFQGVVDKLSAAEELCNELGINLEQVAYIGDDLNDAKLLKRVGIAGVPASAPFYIRRLSTIFLEKRGGEGVFREFVEKVLGINLEDFIAVIQ
|
OC[C@H]([C@H]([C@@H]1O[C@@](O)(C[C@@H]([C@H]1NC(=O)C)O)C(=O)O)O)O
| 37,000
| 1.431798
|
CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO
| -3.252993
|
TLPDTVDWREKGCVTEVKYQGSCGACWAFSAVGALEGQLKLKTGKLISLSAQNLVDCSNEEKYGNKGCGGGYMTEAFQYIIDNGGIEADASYPYKAMDEKCHYNSKNRAATCSRYIQLPFGDEDALKEAVATKGPVSVGIDASHSSFFFYKSGVYDDPSCTGNVNHGVLVVGYGTLDGKDYWLVKNSWGLNFGDQGYIRMARNNKNHCGIASYCSYPEI
|
N=CCNC(=O)[C@@H]1C[C@H](C[C@H]1C(=O)N1CCOCC1)S(=O)(=O)c1ccccc1
| 0.0007
| 9.154902
|
N=CCNC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2)C[C@H]1C(=O)N1CCOCC1
| 1.698126
|
NNYVYIDPTQLPYDHKWEFPRNRLSFGKTLGAGAFGKVVEATAYGLIKSDAAMTVAVKMLKPSAHLTEREALMSELKVLSYLGNHMNIVNLLGACTIGGPTLVITEYCCYGDLLNFLRRKRDSFLDLEDLLSFSYQVAKGMAFLASKNCIHRDLAARNILLTHGRITKICDFGLARHIKNDSNYVVKGNARLPVKWMAPESIFNCVYTFESDVWSYGIFLWELFSLGSSPYPGMPVDSKFYKMIKEGFRMLSPEHAPAEMYDIMKTCWDADPLKRPTFKQIVQLIEKQISE
|
NC(=O)[C@H]1C(=NC(=C1C)/C=C/1\C(=O)Nc2c1cc(F)cc2)C
| 0.022
| 7.657578
|
CC1=NC(/C=C2\C(=O)Nc3ccc(F)cc32)=C(C)[C@H]1C(N)=O
| 0.738223
|
DSVYRTRSLGVAAEGIPDQYADGEAARVWQLYIGDTRSRTAEYKAWLLGLLRQHGCHRVLDVACGTGVDSIMLVEEGFSVTSVDASDKMLKYALKERWNRRKEPAFDKWVIEEANWLTLDKDVPAGDGFDAVICLGNSFAHLPDSKGDQSEHRLALKNIASMVRPGGLLVIDHRNYDYILSTGCAPPGKNIYYKSKDITTSVLTVNNKAHMVTLDYTVQFSKFRLSYYPHCLASFTELVQEAFGGRCQHSVLGDFKPYRPGQAYVPCYFIHVLKKTG
|
OC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(cc1)NC[C@H]1CNc2c(N1C)c(=O)[nH]c(=N)[nH]2
| 2.9
| 5.537602
|
CN1c2c([nH]c(=N)[nH]c2=O)NC[C@@H]1CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
| -0.620849
|
KKILLPEPSIRSVMQKYLEDRGEVTFEKIFSQKLGYLLFRDFCLNHLEEARPLVEFYEEIKKYEKLETEEERVARSREIFDSYIMKELLACSHPFSKSATEHVQGHLGKKQVPPDLFQPYIEEICQNLRGDVFQKFIESDKFTRFCQWKNVELNIHLTMNDFSVHRIIGRGGFGEVYGCRKADTGKMYAMKCLDKKRIKMKQGETLALNERIMLSLVSTGDCPFIVCMSYAFHTPDKLSFILDLMNGGDLHYHLSQHGVFSEADMRFYAAEIILGLEHMHNRFVVYRDLKPANILLDEHGHVRISDLGLACDFSKKKPHASVGTHGYMAPEVLQKGVAYDSSADWFSLGCMLFKLLRGHSPFRQHKTKDKHEIDRMTLTMAVELPDSFSPELRSLLEGLLQRDVNRRLGCLGRGAQEVKESPFFRSLDWQMVFLQKYPPPLIPPREVNATKGIKLLDSDQELYRNFPLTISERWQQEVAETVFDTINAETDRLEARKKAKNKQLGHEEDYALGKDCIMHGYMSKMGNPFLTQWQRRYFYLFPNRLEWRGEGEAPQSLLTMEEIQSVEETQIKERKCLLLKIRGGKQFILQCDSDPELVQWKKELRDAYREAQQLVQRVPKMKNKP
|
O=C1NC(=C([C@@H](N1)c1ccc(cc1)F)C(=O)NC1=C[C@H]2C(=NN=C2)C=C1)C
| 0.25
| 6.60206
|
CC1=C(C(=O)NC2=C[C@@H]3C=NN=C3C=C2)[C@H](c2ccc(F)cc2)NC(=O)N1
| 0.061553
|
ENLYFQGASLTEIEHLVQSVCKSYRETCQLRLEDLLRQRSNIFSREEVTGYQRKSMWEMWERCAHHLTEAIQYVVEFAKRLSGFMELCQNDQIVLLKAGAMEVVLVRMCRAYNADNRTVFFEGKYGGMELFRALGCSELISSIFDFSHSLSALHFSEDEIALYTALVLINAHRPGLQEKRKVEQLQYNLELAFHHHLCKTHRQSILAKLPPKGKLRSLCSQHVERLQIFQHLHPIVVQAAFPPLYKELFSGG
|
COc1c(F)cc(cc1c1csc(c1)NC(=O)[C@@H](c1ccc(cc1)S(=O)(=O)CC)NC(=O)C)C#N
| 0.009
| 8.045757
|
CCS(=O)(=O)c1ccc([C@@H](NC(C)=O)C(=O)Nc2cc(-c3cc(C#N)cc(F)c3OC)cs2)cc1
| 0.987077
|
SDVAIVKEGWLHKRGEYIKTWRPRYFLLKNDGTFIGYKERPQDVEAPLNNFSVAQCQLMKTERPRPNTFIIRCLQWTTVIERTFTPEEREEWTTAIQTVADGLKKQVTMNEFEYLKLLGKGTFGKVILVKEKATGRYYAMKILKKEVIVANRVLQNSRHPFLTALKYSFQTHDRLCFVMEYANGGELFFHLSRERVFSEDRARFYGAEIVSALDYLHSEKNVVYRDLKLENLMLDKDGHIKITDFGLCKEPEYLAPEVLEDNDYGRAVDWWGLGVVMYEMMCGRLPFYNQDHEKLFELILMEEIRFPRTLGPEAKSLLSGLLKKDPKQRLGGGSEDAKEIMQHRFFAGIVWQHVYEKKLSPPFKPQV
|
O=c1[nH]c2c(n1[C@@H]1CC[N@H+](CC1)Cc1ccc(cc1)c1nc3cc4[nH]cnc4cc3nc1c1ccccc1)cccc2
| 0.058
| 7.236572
|
O=c1[nH]c2ccccc2n1C1CC[NH+](Cc2ccc(-c3nc4cc5[nH]cnc5cc4nc3-c3ccccc3)cc2)CC1
| 0.468325
|
KLELRLKSPVGAEPAVYPWPLPVYDKHHDAAHEIIETIRWVCEEIPDLKLAMEDYDTKSFESMQRLCDKYNRAIDSIHQLWKGTTQPMKLNTRPSTGLLRHILQQVYNHSVTDPEKLNNYGETSFDLVAQMIDEIKMTDDDLFVDLGSGVGQVVLQVAAATNCKHHYGVEKADIPAKYAETMDREFRKWMKWYGKKHAEYTLERGDFLSEEWRERIANTSVIFVNNFAFGPEVDHQLKERFANMKEGGRIVSSKPFAPLNFRINSRNLSDIGTIMRVVELSPLKGSVSWTGKPVSYYLHTIDRTILENYFSSLKNPKLREEQEAARRRQQR
|
O=C(Nc1ccc(cc1)C(C)(C)C)NCCC[N@@H+](C(C)C)C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2NCCCCNC(=O)C
| 0.131
| 6.882729
|
CC(=O)NCCCCNc1ncnc2c1ncn2[C@@H]1O[C@H](C[N@@H+](CCCNC(=O)Nc2ccc(C(C)(C)C)cc2)C(C)C)[C@@H](O)[C@H]1O
| 0.241484
|
IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTENDLLVRIGKHSRRYERNIEKISMLEKIYIHPRYNWRNLDRDIALMKLKPVAFSDYIHPVCLPDRTAASLLQAGYKGRVTGWGNLKETPSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVI
|
O=C(N[C@@H](C(=O)N1CCCCC1)CCNc1ccncc1)CNS(=O)(=O)C1CCCCC1
| 4
| 5.39794
|
O=C(CNS(=O)(=O)C1CCCCC1)N[C@H](CCNc1ccncc1)C(=O)N1CCCCC1
| -0.710383
|
MNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELPT
|
CCCC(=O)Nc1cc(cc(c1)c1csc(=O)[nH]1)NS(=O)(=O)c1cccs1
| 0.79
| 6.102373
|
CCCC(=O)Nc1cc(NS(=O)(=O)c2cccs2)cc(-c2csc(=O)[nH]2)c1
| -0.258786
|
SFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGAVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVESQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDCGYN
|
O=C(N[C@H](C(=O)Nc1cc(cc(c1)C(=O)O)C(=O)O)C(C)C)C[C@@H]([C@@H](NC(=O)c1cc(cc(c1)N(S(=O)(=O)C)C)C(=O)N[C@@H](c1ccccc1)C)COc1cc(F)cc(c1)F)O
| 0.037
| 7.431798
|
CC(C)[C@H](NC(=O)C[C@H](O)[C@H](COc1cc(F)cc(F)c1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)C(=O)Nc1cc(C(=O)O)cc(C(=O)O)c1
| 0.593481
|
IAREDVVLNRILGEGFFGEVYEGVYTNHKGEKINVAVKTCKKDCTLDNKEKFMSEAVIMKNLDHPHIVKLIGIIEEEPTWIIMELYPYGELGHYLERNKNSLKVLTLVLYSLQICKAMAYLESINCVHRDIAVRNILVASPECVKLGDFGLPIKWMSPESINFRRFTTASDVWMFAVCMWEILSFGKQPFFWLENKDVIGVLEKGDRLPKPDLCPPVLYTLMTRCWDYDPSDRPRFTELVCSLSDVYQMEKDIA
|
O=C(Nc1cc(nn1c1ccc(cc1)C)C(C)(C)C)Nc1ccc(c2c1cccc2)OCC[NH+]1CCOCC1
| 1.5
| 5.823909
|
Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCC[NH+]3CCOCC3)c3ccccc23)cc1
| -0.437303
|
GAMGSMERASLIQKAKLAEQAERYEDMAAFMKGAVEKGEELSCEERNLLSVAYKNVVGGQRAAWRVLSSIEQKSNEEGSEEKGPEVREYREKVETELQGVCDTVLGLLDSHLIKEAGDAESRVFYLKMKGDYYRYLAEVATGDDKKRIIDSARSAYQEAMDISKKEMPPTNPIRLGLALNFSVFHYEIANSPEEAISLAKTTFDEAMADLHTLSEDSYKDSTLIMQLLRDNLTLWT
|
OC[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](CC(=O)N[C@H](C(=O)O)CO)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])C)CC1=NC=NC1)COP(=O)(O)O
| 19
| 4.721246
|
C[C@@H](CC(=O)N[C@@H](CO)C(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](COP(=O)(O)O)NC(=O)[C@H](CC1=NC=NC1)NC(=O)[C@H](C)[NH3+]
| -1.144197
|
VWKEAKTTLFCASDAKAYEKEVHNVWATHACVPTDPNPQEMVLANVTENFNMWKNDMVEQMHEDIISLWDESLKPCVKLTGGSAITQACPKVSFDPIPLHYCAPAGFAILKCNNKTFNGTGPCRNVSTVQCTHGIKPVVSTQLLLNGSLAEEEIIIRSENLTNNAKTIIVHLNESVNIVCTRPNNIRQAHCNINESKWNNTLQKVGEELAKHFPSKTIKFEPSSGGDLEITTHSFNCRGEFFYCNTSDLFNGTYRNGTYNHTGRSSNGTITLQCKIKQIINMWQEVGRAIYAPPIEGEITCNSNITGLLLLRDGGNDTETFRPGGGDMRDNWRSELYKYKVVEIK
|
O=C(C(=O)NC1CC(C)(C)[NH2+]C(C1)(C)C)Nc1ccc(cc1)Cl
| 4.1
| 5.387216
|
CC1(C)CC(NC(=O)C(=O)Nc2ccc(Cl)cc2)CC(C)(C)[NH2+]1
| -0.717258
|
FRTFPGIPKWRKTHLTYRIVNYTPDLPKDAVDSAVEKALKVWEEVTPLTFSRLYEGEADIMISFAVREHGDFYPFDGPGNVLAHAYAPGPGINGDAHFDDDEQWTKDTTGTNLFLVAAHEIGHSLGLFHSANTEALMYPLYHSLTDLTRFRLSQDDINGIQSLYGPPPD
|
COCCN1CCCC[C@@H](C1=O)NC(=O)[C@@H]([C@@H](C(=O)NO)CCCO)CC(C)C
| 0.104
| 6.982966
|
COCCN1CCCC[C@H](NC(=O)[C@H](CC(C)C)[C@H](CCCO)C(=O)NO)C1=O
| 0.305744
|
QPVVKSLLNSKGIHYNQGNPYNLLTPVIEKVKPGEQSFVGQHAATGCVATATAQIMKYHNYPNKGLKDYTYTLSSNNPYFNHPKNLFAAISTRQYNWNNILPTYSGRESNVQKMAISELMADVGISVDMDYGPSSGSAGSSRVQRALKENFGYNQSVHQINRSDFSKQDWEAQIDKELSQNQPVYYQGVGKVGGHAFVIDGADGRNFYHVNWGWGGVSDGFFRLDALNPSALGTGGGAGGFNGYQSAVVGIKPL
|
N#CCNC(=O)OCc1ccccc1
| 8
| 5.09691
|
N#CCNC(=O)OCc1ccccc1
| -0.903367
|
GHSYEKYNNWETIEAWTKQVTSENPDLISRTAIGTTFLGNNIYLLKVGKPGPNKPAIFMDCGFHAREWISHAFCQWFVREAVLTYGYESHMTEFLNKLDFYVLPVLNIDGYIYTWTKNRMWRKTRSTNAGTTCIGTDPNRNFDAGWCTTGASTDPCDETYCGSAAESEKETKALADFIRNNLSSIKAYLTIHSYSQMILYPYSYDYKLPENNAELNNLAKAAVKELATLYGTKYTYGPGATTIYPAAGGSDDWAYDQGIKYSFTFELRDKGRYGFILPESQIQATCEETMLAIKYVTNYVLGHL
|
[NH3+]Cc1cccc(c1)[C@@H](C(=O)O)C[P@](=O)([C@H](C(C)C)NS(=O)(=O)CCc1ccccc1)O
| 0.049
| 7.309804
|
CC(C)[C@H](NS(=O)(=O)CCc1ccccc1)[P@](=O)(O)C[C@H](C(=O)O)c1cccc(C[NH3+])c1
| 0.515273
|
GRVRDFVAKLANNTHQHVFDDLRGSVSLSWVGDSTGVILVLTTFHVPQSKLYRSEDYGKNFKDITDLINNTFIRTEFGMAIGPENSGKVVLTAEVSGGSRGGRIFRSSDFAKNFVQTDLPFHPLTQMMYSPQNSDYLLALSTENGLWVSKNFGGKWEEIHKAVCLAKWGSDNTIFFTTYANGSCKADLGALELWRTSDLGKSFKTIGVKIYSFGLGGRFLFASVMADKDTTRRIHVSTDQGDTWSMAQLPSVGQEQFYSILAANDDMVFMHVDEPGDTGFGTIFTSDDRGIVYSKSLDRHLYTTTGGETDFTNVTSLRGVYITSVLSEDNSIQTMITFDQGGRWTHLRKPENSECDATAKNKNECSLHIHASYSISQKLNVPMAPLSEPNAVGIVIAHGSVGDAISVMVPDVYISDDGGYSWTKMLEGPHYYTILDSGGIIVAIEHSSRPINVIKFSTDEGQCWQTYTFTRDPIYFTGLASEPGARSMNISIWGFTESTSQWVSYTIDFKDILERNCEEKDYTIWLAHSTDPEDYEDGCILGYKEQFLRLRKSSMCQNGRDYVVTKQPSICLCSLEDFLCDFGYYRPENDSKCVEQPELKGHDLEFCLYGREEHLTTNGYRKIPGDKCQGGVNPVREVKDLKKKCTSNFLSPE
|
Cc1cccc(n1)NC(=O)c1ccc(cc1C(=O)O)C(F)(F)F
| 0.33
| 6.481486
|
Cc1cccc(NC(=O)c2ccc(C(F)(F)F)cc2C(=O)O)n1
| -0.015744
|
DLVYAAEKIIQKRVKKGVVEYRVKWKGWNQRYNTWEPEVNILDRRLIDIYE
|
OC[C@@H](C(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[NH3+])C)CCCC[NH3+])C)C)CCCNC(=N)N)CCCC[N+](C)(C)C
| 5
| 5.30103
|
CC(C)C[C@H]([NH3+])C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)O
| -0.77251
|
AAIDKLVKASHLIDMNDIIREGNPTLRKVAEEVTFPLSEKEEILGEKMMQFLKHSQDPIMAEKLGLRGGVGLAAPQLDISKRIIAVLVPNVEDAQGNPPKEAYSLQEVMYNPKVVSHSVQDAALSDGEGLSVDREVPGYVVRHARVTIEYFDKTGEKHRLKLKGYNSIVVQHEIDHIDGIMFYDRINEKNPFAVKEGLLILE
|
ONC(=O)Cn1ccc2c1ccc(c2)Br
| 0.909
| 6.041436
|
O=C(Cn1ccc2cc(Br)ccc21)NO
| -0.297851
|
KHNMKAFLDELKAENIKKFLYNFTQIPHLAGTEQNFQLAKQIQSQWKEFGLDSVELAHYDVLLSYPNKTHPNYISIINEDGNEIFNTSLFEPPPPGYENVSDIVPPFSAFSPQGMPEGDLVYVNYARTEDFFKLERDMKINCSGKIVIARYGKVFRGNKVKNAQLAGAKGVILYSDPADYFAPGVKSYPDGWNLPGGGVQRGNILNLNGAGDPLTPGYPANEYAYRRGIAEAVGLPSIPVHPIGYYDAQKLLEKMGGSAPPDSSWRGSLKVPYNVGPGFTGNFSTQKVKMHIHSTNEVTRIYNVIGTLRGAVEPDRYVILGGHRDSWVFGGIDPQSGAAVVHEIVRSFGTLKKEGWRPRRTILFASWDAEEFGLLGSTEWAEENSRLLQERGVAYINADSSIEGNYTLRVDCTPLMYSLVHNLTKELKSPDEGFEGKSLYESWTKKSPSPEFSGMPRISKLGSGNDFEVFFQRLGIASGRARYTKNNKFSGYPLYHSVYETYELVEKFYDPMFKYHLTVAQVRGGMVFELANSIVLPFDCRDYAVVLRKYADKIYSISMKHPQEMKTYSVSFDSLFSAVKNFTEIASKFSERLQDFDKSNPIVLRMMNDQLMFLERAFIDPLGLPDRPFYRHVIYAPSSHNKYAGESFPGIYDALFDIESKVDPSKAWGEVKRQIYVAAFTVQAAAETLSEVA
|
CC(C[C@@H](C(=O)O)NC(=O)O[C@H](C(=O)O)CCC(=O)O)C
| 0.00065
| 9.187087
|
CC(C)C[C@H](NC(=O)O[C@@H](CCC(=O)O)C(=O)O)C(=O)O
| 1.718759
|
ASIRDQLHTIVYRYPPTYVLSSEEQDLVWKFRFYLSSHKKALTKFLKCINWKLEDEVTQALWMLANWAPMDVEDALELLSPTFTHPQVRKYAVSRLAQAPDEDLLLYLLQLVQALKYEDPRHIVHLHGCIFPANLCTFLIQRACTNATLANYFYWYLSIEVEEVESVRKQDERAHDMYAMVLKMFLKVLENGNFNLRGIFYNLRKQRRFIDELVKLVKLVAKEPGNRNKKTEKFQKLLAEQDMFKVNFTNFEPIPFPLDPEIYITKIVPMRTSLFKSALMPAKLTFVTSIAHHEYAAIFKHGDDLRQDQLILQMITLMDKLLRRENLDLKLTPYKVLATSSKHGFLQYVDSCTVAEVLAREGNIHNFFRKHHPCDNGPYGISAEVMDTYIKSCAGYCVITYLLGVGDRHLDNLLLTTNGKLFHIDFGYILGRDPKPMPPPMKLSKEMVEAMGGISSEHHHEFRKQCYTAYLHLRRHANVMLNLFSLMVDATVPDIALEPDKAVKKVEENLQLGLTDEEAVQHLQSLLDVSITAVMPALVEQIHRFTQYWR
|
Oc1cccc(c1)c1nc(N2CCOCC2)c2c(n1)c1cccnc1o2
| 2.3
| 5.638272
|
Oc1cccc(-c2nc(N3CCOCC3)c3oc4ncccc4c3n2)c1
| -0.556311
|
Subsets and Splits
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Identifies sequences with a high diversity of molecular structures, which could reveal interesting patterns in molecular biology or chemistry research.