Datasets:
jglaser
/
binding_affinity

Dataset card Data Studio Files Community
2
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
IPASEQETLVRPKPLLLKLLKSVKDTYTMKEVLFYLGQYIMTKRLYQHIVYCSNDLLGDLFGVPSFSVKEHRKIYTMIYRNLVVV
CNC(=O)[C@@H]1N[C@@H]([C@]2([C@@H]1c1cccc(c1F)Cl)C(=O)Nc1c2ccc(c1)Cl)CC(C)(C)C
0.036
7.443697
CNC(=O)[C@@H]1N[C@H](CC(C)(C)C)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@@H]1c1cccc(Cl)c1F
0.601109
SQIQFTRHASDVLLNLNRLRSRDILTDVVIVVSREQFRAHKTVLMACSGLFYSIFTDQLKRNLSVINLDPEINPEGFNILLDFMYTSRLNLREGNIMAVMATAMYLQMEHVVDTCRKFIKAS
OC(=O)C[C@@H](N1C(=S)S/C(=C/2\C(=O)Nc3c2cc(Br)cc3)/C1=O)C(=O)O
142.5
3.846185
O=C(O)C[C@H](C(=O)O)N1C(=O)/C(=C2/C(=O)Nc3ccc(Br)cc32)SC1=S
-1.70518
VVGGEDAKPGQFPWQVVLNGKVDAFCGGSIVNEKWIVTAAHCVETGVKITVVAGEHNIEETEHTEQKRNVIRIIPHHNYNAAINKYNHDIALLELDEPLVLNSYVTPICIADKEYTNIFLKFGSGYVSGWGRVFHKGRSALVLQYLRVPLVDRATCLRSTKFTIYNNMFCAGFHEGGRDSCQGDSGGPHVTEVEGTSFLTGIISWGEECAMKGKYGIYTKVSRYVNWIKEKTKLT
COc1cc(ccc1OC)c1ccc2c(c1)cc(s2)C(=N)N
5.9
5.229148
COc1ccc(-c2ccc3sc(C(=N)N)cc3c2)cc1OC
-0.818592
GNSYTFIDPTQLPYNEKWEFPRNNLQFGKTLGAGAFGKVVEATAFGLGKEDAVLKVAVKMLKSTAHADEKEALMSELKIMSHLGQHENIVNLLGACTHGGPVLVITEYCCYGDLLNFLRRKAEADLDPLELRDLLHFSSQVAQGMAFLASKNCIHRDVAARNVLLTNGHVAKIGDFGLARDIMSNYIVKGNARLPVKWMAPESIFDCVYTVQSDVWSYGILLWEIFSLGLNPYPGILVNSKFYKLVKDGYQMAQPAFAPKNIYSIMQACWALEPTHRPTFQQICSFLQEQ
N[C@H]1N=C[C@H](N=C1NCc1c(Cl)cccc1Cl)c1ccc(cc1)C(=O)N1C=CC[C@@H]1CN1CCCC1
0.04
7.39794
N[C@H]1N=C[C@@H](c2ccc(C(=O)N3C=CC[C@@H]3CN3CCCC3)cc2)N=C1NCc1c(Cl)cccc1Cl
0.571775
KIIEFIDPTQLPYNEKWEFPRNNLQFGKTLGAGAFGKVVEATAFGLGKEDAVLKVAVKMLKSTAHADEKEALMSELKIMSHLGQHENIVNLLGACTHGGPVLVITEYCCYGDLLNFLRRKAEAMLGPSGRPLELRDLLHFSSQVAQGMAFLASKNCIHRDVAARNVLLTNGHVAKIGDFGLARDIMNDSNYIVRLPVKWMAPESIFDCVYTVQSDVWSYGILLWEIFSLGLNPYPGILVNSKFYKLVKDGYQMAQPAFAPKNIYSIMQACWALEPTHRPTFQQICSFLQEQAQ
COc1cc(COC2=N[C@@H](C=N[C@@H]2N)c2cnn(c2)C)ncc1OCc1ccc(cc1)OC
0.143
6.844664
COc1ccc(COc2cnc(COC3=N[C@H](c4cnn(C)c4)C=N[C@@H]3N)cc2OC)cc1
0.217081
YCFAGKTSSISDLKEVPRKNITLIRGLGHGAFGEVYEGQVSGMPNDPSPLQVAVKTLPEVCSEQDELDFLMEALIISKFNHQNIVRCIGVSLQSLPRFILLELMAGGDLKSFLRETRPRPSQPSSLAMLDLLHVARDIACGCQYLEENHFIHRDIAARNCLLTCPGPGRVAKIGDFGMARDIYRAGYYRKGGCAMLPVKWMPPEAFMEGIFTSKTDTWSFGVLLWEIFSLGYMPYPSKSNQEVLEFVTSGGRMDPPKNCPGPVYRIMTQCWQHQPEDRPNFAIILERIEYCTQDPDVINTALPI
CN[C@@H]1C[C@H]2O[C@]([C@@H]1OC)(C)n1c3ccccc3c3c1c1n2c2ccccc2c1c1c3C=NC1=O
0.032
7.49485
CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)N=C4
0.633902
DRIDEIERAITKSRRYQTVAPATVRRLARAALVAARGDVPDAVKRTKRGLHEIYGAFLPPSPPNYAALLRHLDSAVDAGDDEAVRAALLRAMSVHISTRERLPHLDEFYRELFRHLPRPNTLRDLACGLNPLAAPWMGLPAETVYIASDIDARLVGFVDEALTRLNVPHRTNVADLLEDRLDEPADVTLLLKTLPCLETQQRGSGWEVIDIVNSPNIVVTFPTKGMFQNYSQSFESQARERSCRIQRLEIGNELIYVIQK
OC(=O)[C@H](CCSC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)N
300
3.522879
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O
-1.912445
DRIDEIERAITKSRRYQTVAPATVRRLARAALVAARGDVPDAVKRTKRGLHEIYGAFLPPSPPNYAALLRHLDSAVDAGDDEAVRAALLRAMSVHISTRERLPHLDEFYRELFRHLPRPNTLRDLACGLNPLAAPWMGLPAETVYIASDIDARLVGFVDEALTRLNVPHRTNVADLLEDRLDEPADVTLLLKTLPCLETQQRGSGWEVIDIVNSPNIVVTFPTKGMFQNYSQSFESQARERSCRIQRLEIGNELIYVIQ
C[S@H](C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)CC[C@@H](C(=O)O)N
18
4.744728
C[S@@H](CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
-1.129144
MENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIPSTAIREISLLKELNHPNIVKLLDVIHTKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFGLARAFGVPVRTYTHEVVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVP
CC1=NNC2=Nc3c(C(=N[C@@H]12)c1ccccc1Cl)cc(cc3)N(=O)=O
0.035
7.455932
CC1=NNC2=Nc3ccc([N+](=O)[O-])cc3C(c3ccccc3Cl)=N[C@@H]12
0.608952
DVQLQESGPGLVKPSQSLSLTCTVTGYSITSDYAWSWIRQFPGNKLEWMGYINYSGYTSYNPSLKSRISITRDTSENQFFLQLHSVTPEDTATYFCAYGNYLPAYWGQGTLVTVSAAKTTAPSVYPLAPVGSSVTLGCLVKGYFPEPVTLTWNSGSLSSGVHTFPAVLQSDLYTLSSSVTVTSSTWPSQSITCNVAHPASSTKVDKKIEPRG
NCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)C)CC1=c2ccccc2=NC1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)N)CCC(=O)O)CC(C)C)CC(=O)O
0.00644
8.191114
CC(C)C[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC1=c2ccccc2=NC1)C(=O)N[C@@H](C)C(N)=O
1.080262
SHMKLITAIVKPFTLDDVKTSLEDAGVLGMTVSEIQGYGRDFVPKVRIEVVVDDSIVDKVVDSIVRAARTGKIGDGKVWVSPVDTIVRVRTGERGHDAL
O[C@@H]1[C@@H](CO[P@](=O)(O[P@@](=O)(OP(=O)(O)O)O)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N
1.93
5.714443
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
-0.50748
MENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRPSTAIREISLLKELNHPNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFGLARAFGVPVRTYTHEVVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHLRL
CCCC(=O)Nc1n[nH]c2c1cc(c1ccccc1)c(c2)Cl
2.5
5.60206
CCCC(=O)Nc1n[nH]c2cc(Cl)c(-c3ccccc3)cc12
-0.579526
PMKNTCKLLVVADHRFYRYMGRGEESTTTNYLIELIDRVDDIYRNTAWDNAGFKGYGIQIEQIRILKSPQEVKPGEKHYNMAKSYPNEEKDAWDVKMLLEQFSFDIAEEASKVCLAHLFTYQDFDMGTLGLAYGGSPRANSHGGVCPKAYYSPVGKKNIYLNSGLTSTKNYGKTILTKEADLVTTHELGHNFGAEHDPDGLAECAPNEDQGGKYVMYPIAVSGDHENNKMFSQCSKQSIYKTIESKAQECFQER
Clc1cccc(c1)[C@H]1CCCN1C(=O)[C@@H]([C@H](C(=O)NC[C@H]1CC[C@@H](S1)Cn1c2ccccc2nc1C(F)(F)F)O)O
0.002
8.69897
O=C(NC[C@H]1CC[C@H](Cn2c(C(F)(F)F)nc3ccccc32)S1)[C@H](O)[C@@H](O)C(=O)N1CCC[C@@H]1c1cccc(Cl)c1
1.405838
LRPISSVVFVIAMQAEALPLVNKFGLSETTDSPLGKGLPWVLYHGVHKDLRINVVCPGRDAALGIDSVGTVPASLITFASIQALKPDIIINAGTCGGFKVKGANIGDVFLVSDVVFHDRRIPIPMFDLYGVGLRQAFSTPNLLKELNLKIGRLSTGDSLDMSTQDETLIIANDATLKDMEGAAVAYVADLLKIPVVFLKAVTDLVDGDKPTAEEFLQNLTVVTAALEGTATKVINFINGRNLSDL
NC1=NC=NC2=NC=N[C@@H]12
1.7
5.769551
NC1=NC=NC2=NC=N[C@@H]12
-0.472151
RPTFYRQELNKTIWEVPERYQNLSPVGSGAYGSVCAAFDTKTGLRVAVKKLSRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVYLVTHLMGADLNNIVKCQKLTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLAVNEDCELKILDFGLMTGYVATRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSESARNYIQSLTQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAAQALAHAYFAQYHDPDDEPVADPYDQSFESRDLLIDEWKSLTYDEVISFVPPP
Fc1ccc(c(c1)F)n1ncc2c1n(C)c(=O)c(c2)c1cc(ccc1C)C(=O)NC1CC1
0.001305
8.88439
Cc1ccc(C(=O)NC2CC2)cc1-c1cc2cnn(-c3ccc(F)cc3F)c2n(C)c1=O
1.524706
MGPVWRKHYITYRINNYTPDMNREDVDYAIRKAFQVWSNVTPLKFSKINTGMADILVVFARGAHGDDHAFDGKGGILAHAFGPGSGIGGDAHFDEDEFWTTHSGGTNLFLTAVHEIGHSLGLGHSSDPKAVMFPTYKYVDINTFRLSADDIRGIQSLYG
O=C(N[C@H](C(=O)N[C@H](C(=O)N)CCC(=O)O)/C=C/C(=O)O)CCc1ccc(cc1)c1scc(c1)c1ccccc1
0.00192
8.716699
NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](/C=C/C(=O)O)NC(=O)CCc1ccc(-c2cc(-c3ccccc3)cs2)cc1
1.417203
PVIPLDPARRPVIKAQVDTQTSHPKTIEALLDTGADMTVIPIALFSSNTPLKNTSVLGAGGQTQDHFKLTSLPVLIRLPFRTTPIVLTSCLVDTKNNWAIIGRDALQQCQGVLYLP
O[C@H](C(=O)N1CSC([C@H]1C(=O)NCC(C)C)(C)C)[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)(C)C)NC(=O)[C@H](c1ccccc1)N
0.3316
6.479385
CC(C)CNC(=O)[C@H]1N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H](N)c2ccccc2)C(C)(C)C)CSC1(C)C
-0.017091
IVGGQECKDGECPWQALLINEENEGFCGGTILSEFYILTAAHCLYQAKRFKVRVGDRNTEQEEGGEAVHEVEVVIKHNRFTKETYDFDIAVLRLKTPITFRMNVAPACLPERDWAESTLMTQKTGIVSGFGRTHEKGRQSTRLKMLEVPYVDRNSCKLSSSFIITQNMFCAGYDTKQEDACQGDSGGPHVTRFKDTYFVTGIVSWGEGCARKGKYGIYTKVTAFLKWIDRSMKT
O=C(N[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3)N[C@@H](C(=O)NCCc1ccccc1)Cc1cccc(c1)C(=N)N
0.025
7.60206
N=C(N)c1cccc(C[C@@H](NC(=O)N[C@]23C[C@H]4C[C@H](C[C@H](C4)C2)C3)C(=O)NCCc2ccccc2)c1
0.702632
MSEESQAFQRQLTALIGYDVTDVSNVHDDELEFTRRGLVTPRMAEVASRDPKLYAMHPWVTSKPLPEYLWKKIANNCIFIVIHRSTTSQTIKVSPDDTPGAILQSFFTKMSEQDFVLRVCGRDEYLVGETPIKNFQWVRHCLKNGEEIHVVLDTPPDPALDEVRKEWDCDRKFRVKIRGIDIPVLDLTVFVEANIQHGQQVLCQRRTSPKPFTEEVLWNVWLEFSIKIKDLPKGALLNLQIYCVRLLYYVNLLLIDHRFLLRRGEYVLHMWQISSFNADKLTSATNPDKENSMSISILLDNAEMPNQLRKQLEAIIATDPLNPLTAEDKELLWHFRYESLKHPKAYPKLFSSVKWGQQEIVAKTYQLLARREVWDQSALDVGLTMQLLDCNFSDENVRAIAVQKLESLEDDDVLHYLLQLVQAVKFEPYHDSALARFLLKRGLRNKRIGHFLFWFLRSEIAQSRHYQQRFAVILEAYLRGCGTAMLHDFTQQVQVIEMLQKVTLDIKSLVSSQVISQLKQKLENLQNSQLPESFRVPYDPGLKAGALAIEKCKVMASKKKPLWLEFKCADPTALSNETIGIIFKHGDDLRQDMLILQILRIMESIWETESLDLCLLPYGCISTGDKIGMIEIVKDATTIAKIQQSVGNTGAFKDEVLNHWLKEKSPTEEKFQAAVERFVYSCAGYCVATFVLGIGDRHNDNIMITETGNLFHIDFGHILERVPFVLTPDFLFVMGTSGKKTSPHFQKFQDICVKAYLALRHHTNLLIILFSMMLMTGMPQLTSKEDIEYIRDALTVGKNEEDAKKYFLDQIEVCRDKGWTVQFNWFLHL
CN1CCN(CC1)c1ccnc2c1c(/C=C/1\Oc3c(C1=O)c(O)cc(c3)O)cn2C
0.02197
7.65817
CN1CCN(c2ccnc3c2c(/C=C2\Oc4cc(O)cc(O)c4C2=O)cn3C)CC1
0.738603
MGPVWRKHYITYRINNYTPDMNREDVDYAIRKAFQVWSNVTPLKFSKINTGMADILVVFARGAHGDDHAFDGKGGILAHAFGPGSGIGGDAHFDEDEFWTTHSGGTNLFLTAVHEIGHSLGLGHSSDPKAVMFPTYKYVDINTFRLSADDIRGIQSLYG
O=C(N[C@H](C(=O)N[C@H](C(=O)N)CCC(=O)O)/C=C/C(=O)O)CCc1ccc(cc1)c1ccccc1
0.0186
7.730487
NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](/C=C/C(=O)O)NC(=O)CCc1ccc(-c2ccccc2)cc1
0.784964
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN
O=C([C@@H]1CCCN1C(=O)CNC1CCCC1)NCc1ccc(cc1)C(=N)N
0.3
6.522879
N=C(N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)CNC2CCCC2)cc1
0.010792
ASRARQVELLLVADASMARKYGRGLQHYLLTLASIANRLYSHASIENHIRLAVVKVVVLGDKDKSLEVSKNAATTLKNFCKWQHQHNQLGDDHEEHYDAAILFTREDLCGHHSCDTLGMADVGTICSPERSCAVIEDDGLHAAFTVAHEIGHLLGLSHDDSKFCEETFGSTEDKRLMSSILTSIDASKPWSKCTSATITEFLDDGHGNCLLDLPRKQI
ONC(=O)C[C@H](C(=O)N[C@@H]1[C@H](O)Cc2c1cccc2)Cc1ccc(cc1)c1ccc2c(c1)OCO2
0.06525
7.18542
O=C(C[C@@H](Cc1ccc(-c2ccc3c(c2)OCO3)cc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)NO
0.435532
MSELEKAVVALIDVFHQYSGREGDKHKLKKSELKELINNELSHFLEEIKEQEVVDKVMETLDSDGDGECDFQEFMAFVAMITTACHEFF
CN(CCCN1c2ccccc2Sc2c1cc(Cl)cc2)C
696.900024
3.15683
CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21
-2.147112
MSELEKAVVALIDVFHQYSGREGDKHKLKKSELKELINNELSHFLEEIKEQEVVDKVMETLDSDGDGECDFQEFMAFVAMITTACHEF
OC(=O)C1=CCC=CC1=S
55.200001
4.258061
O=C(O)C1=CCC=CC1=S
-1.441135
QIAAHVISEASSKTTSVLQWAEKGYYTMSNNLVTLENGKQLTVKRQGLYYIYAQVTFCASSQAPFIASLCLKSPGRFERILLRAANTKPCGQQSIHLGGVFELQPGASVFVNVTDPSQVSHGTGFTSFGLLKL
OC(=O)[C@@H](C1CCCCC1)NC(=O)c1nc(cc(c1)c1cc(nc(c1)C(=O)N1CCC[C@@H]1CN1CCCC1)C(=O)NCc1cccc(c1)c1ccccc1)C(=O)N1CCC[C@@H]1Cn1cccc1
25
4.60206
O=C(NCc1cccc(-c2ccccc2)c1)c1cc(-c2cc(C(=O)N[C@@H](C(=O)O)C3CCCCC3)nc(C(=O)N3CCC[C@@H]3Cn3cccc3)c2)cc(C(=O)N2CCC[C@@H]2CN2CCCC2)n1
-1.220605
GRTLGEVWKERLNQMTKEEFTRYRKEAIIEVDRSAAKHARKEGNVTGGHPVSRGTAKLRWLVERRFLEPVGKVIDLGCGRGGWCYYMATQKRVQEVRGYTKGGPGHEEPQLVQSYGWNIVTMKSGVDVFYRPSECCDTLLCDIGESSSSAEVEEHRTIRVLEMVEDWLHRGPREFCVKVLCPYMPKVIEKMELLQRRYGGGLVRNPLSRNSTHEMYWVSRASGNVVHSVNMTSQVLLGRMEKRTWKGPQYEEDVNLGSGTRA
N[C@H](C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)CC[C@@H](C(=O)O)N
0.7
6.154902
Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[C@@H](N)CC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O
-0.225111
SSTHRKFGGSGGSPFSGSGLSSIAVRSGSYLDAIIIDGVHHGGSGGNLSPTFTFGSGEYISNMTIRSGDYIDNISFETNMGRRFGPYGGSGGSANTLSNVKVIQINGSAGDYLDSLDIYYEQY
OC[C@H]1OC[C@H]([C@H]([C@@H]1O)O)O
0.51
6.29243
OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O
-0.136944
GVTFDDGAYTGIREINFEYNSETAIGGLRVTYDLNGMPFVAEDHKSFITGFKPVKISLEFPSEYIVEVSGYVGKVEGYTVIRSLTFKTNKQTYGPYGVTNGTPFSLPIENGLIVGFKGSIGYWLDYFSIYLSL
OC[C@H]1OC[C@@H]([C@H]([C@H]1O)O)O
16
4.79588
OC[C@H]1OC[C@H](O)[C@@H](O)[C@H]1O
-1.096351
GVTFDDGAYTGIREINFEYNSETAIGGLRVTYDLNGMPFVAEDHKSFITGFKPVKISLEFPSEYIVEVSGYVGKVEGYTVIRSLTFKTNKQTYGPYGVTNGTPFSLPIENGLIVGFKGSIGYWLDYFSIYLSL
OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@H]1O)O)NC(=O)C
16
4.79588
CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O
-1.096351
ESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYDMNSLMMGEDKIKFEQSKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQVTLLKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDFMEPKFEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNLLQALELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTETDMSLHPLLQEIYKDLY
COc1cc(O)c2c(c1C(=O)NCc1cccc3c1cccc3)OC1=CC(=C(C(=O)[C@@]21C)C(=O)C)O
0.216
6.665546
COc1cc(O)c2c(c1C(=O)NCc1cccc3ccccc13)OC1=CC(O)=C(C(C)=O)C(=O)[C@]12C
0.102253
ANPCCSNPCQNRGECMSTGFDQYKCDCTRTGFYGENCTTPEFLTRIKLLLKPTPNTVHYILTHFKGVWNIVNNIPFLRSLIMKYVLTSRSYLIDSPPTYNVHYGYKSWEAFSNLSYYTRALPPVADDCPTPMGVKGNKELPDSKEVLEKVLLRREFIPDPQGSNMMFAFFAQHFTHQFFKTDHKRGPGFTRGLGHGVDLNHIYGETLDRQHKLRLFKDGKLKYQVIGGEVYPPTVKDTQVEMIYPPHIPENLQFAVGQEVFGLVPGLMMYATIWLREHNRVCDILKQEHPEWGDEQLFQTSRLILIGETIKIVIEDYVQHLSGYHFKLKFDPELLFNQQFQYQNRIASEFNTLYHWHPLLPDTFNIEDQEYSFKQFLYNNSILLEHGLTQFVESFTRQIAGRVAGGRNVPIAVQAVAKASIDQSREMKYQSLNEYRKRFSLKPYTSFEELTGEKEMAAELKALYSDIDVMELYPALLVEKPRPDAIFGETMVELGAPFSLKGLMGNPICSPQYWKPSTFGGEVGFKIINTASIQSLICNNVKGCPFTSFNVQ
Clc1cc2C=C(C(=O)O)[C@H](Oc2c(c1)Cl)C(F)(F)F
0.01
8
O=C(O)C1=Cc2cc(Cl)cc(Cl)c2O[C@@H]1C(F)(F)F
0.957743
RGSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGAGFPLNQSEVLASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYN
CCCN(C(=O)c1cc(C)cc(c1)C(=O)N[C@H]([C@@H]([C@@H]1NCCN(C1)C(=O)c1ccccc1)O)Cc1cc(F)cc(c1)F)CCC
1.15
5.939302
CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2CN(C(=O)c3ccccc3)CCN2)c1
-0.363327
LVRPKPLLLKLLKSVGAQKDTYTMKEVLFYLGQYIMTKRLYDEKQQHIVYCSNDLLGDLFGVPSFSVKEHRKIYTMIYRNLV
OC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC1=c2ccccc2=NC1)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)N)CO)Cc1ccccc1)C)CCC(=O)O)Cc1ccc(cc1)O)C)CC(C)C)CC(C)C)C=O
0.00049
9.309804
CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC1=c2ccccc2=NC1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)CO
1.79743
LVRPKPLLLKLLKSVGAQKDTYTMKEVLFYLGQYIMTKRLYDEKQQHIVYCSNDLLGDLFGVPSFSVKEHRKIYTMIYRNLV
OC[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)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)CO)CC(C)C)CC(C)C)C)CC1=CN=C2[C@H]1C=CC=C2)Cc1ccc(cc1)O)CCC(=O)O)C)Cc1ccccc1)NC(=O)[C@H]([C@H](O)C)N
0.00049
9.309804
CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC1=CN=C2C=CC=C[C@@H]12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)O
1.79743
LRDGMLVGLGNPLLDISAVVEKDLLNKYDMQPNNAILAEEKHMPMYQELIEKYQAEYIAGGSVQNSLRVAQWILQRPRTAIFFGCVGQDEYARILEERATSNGVNVQYQRSATSPTGTCAVLVTGTQRSLCANLAAANDFTPEHLRSDGNRAYLQGAQFFYVSGFFFTVSFESALSVAKEAAATGRMFMMNLSAPFVPQFYKNNLEEIFPYVDVLFGNETEAIALAKEFNYGTEDLREIGKRIAALPKENGKRKRIVIITQGSDPVLLIEAGTDNVREFPVQKLATNGAGDAFVGGFLAQLLQSRTVDVCIKCGIWAAREIIQRSGCTFEGEPSF
O[C@@H]1[C@@H](CO[P@@](=O)(O[P@](=O)(O[P@@](=O)(O[P@](=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2O)O)n2cnc3c2ncnc3N)O)O)O)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N
0.86
6.065502
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@@](=O)(O)O[P@](=O)(O)O[P@@](=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O
-0.282423
LRDGMLVGLGNPLLDISAVVEKDLLNKYDMQPNNAILAEEKHMPMYQELIEKYQAEYIAGGSVQNSLRVAQWILQRPRTAIFFGCVGQDEYARILEERATSNGVNVQYQRSATSPTGTCAVLVTGTQRSLCANLAAANDFTPEHLRSDGNRAYLQGAQFFYVSGFFFTVSFESALSVAKEAAATGRMFMMNLSAPFVPQFYKNNLEEIFPYVDVLFGNETEAIALAKEFNYGTEDLREIGKRIAALPKENGKRKRIVIITQGSDPVLLIEAGTDNVREFPVQKLAPEQMVDTNGAGDAFVGGFLAQLLQSRTVDVCIKCGIWAAREIIQRSGCTFEGEPSF
O[C@@H]1[C@@H](CO[P@@](=O)(O[P@](=O)(O[P@](=O)(O[P@@](=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2O)O)n2cnc3c2ncnc3N)O)O)O)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N
0.86
6.065502
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@@](=O)(O)O[P@@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O
-0.282423
SPISPIETVPVKLKPGMDGPKVKQWPLTEEKIKALVEICTEMEKEGKISKIGPENPYNTPVFAIKSTKWRKLVDFRELNKRTQDFWEVQLGIPHPAGLKKNKSVTVLDVGDAYFSVPLDEDFRKYTAFTIPSINNETPGIRYQYNVLPQGWKGSPAIFQSSMTKILEPFRKQNPDIVIYQYMDDLYVGSDLEIGQHRTKIEELRQHLLRWGLTTPDKKHQKEPPFLWMGYELHPDKWTVQPIVLPEKDSWTVNDIQKLVGKLNWASQIYPGIKVRQLCKLLRGTKALTEVIPLTEEAELELAENREILKEPVHGVYYDPSKDLIAEIQKQGQGQWTYQIYQEPFKNLKTGKYARMRGAHTNDVKQLTEAVQKITTESIVIWGKTPKFKLPIQKETWETWWTEYWQATWIPEWEFVNTPPLVKLWYQLEKEPIVGAETFYVDGAANRETKLGKAGYVTNRGRQKVVTLTDTTNQKTELQAIYLALQDSGLEVNIVTDSQYALGIIQAQPDQSESELVNQIIEQLIKKEKVYLAWVPAHKGIGGNEQVDKLVSAGIR
CCOC(=O)c1c(O)c2cccnc2n(c1=O)O
0.11
6.958607
CCOC(=O)c1c(O)c2cccnc2n(O)c1=O
0.290128
SPISPIETVPVKLKPGMDGPKVKQWPLTEEKIKALVEICTEMEKEGKISKIGPENPYNTPVFAIKTKWRKLVDFRELNKRTQDFWEVQLGIPHPAGLKKNKSVTVLDVGDAYFSVPLDEDFRKYTAFTIPSINNETPGIRYQYNVLPQGWKGSPAIFQSSMTKILEPFRKQNPDIVIYQYMDDLYVGSDLEIGQHRTKIEELRQHLLRWGLTTPDKKHQKEPPFLWMGYELHPDKWTVQPIVLPEKDSWTVNDIQKLVGKLNWASQIYPGIKVRQLCKLLRGTKALTEVIPLTEEAELELAENREILKEPVHGVYYDPSKDLIAEIQKQGQGQWTYQIYQEPFKNLKTGKYARMRGAHTNDVKQLTEAVQKITTESIVIWGKTPKFKLPIQKETWETWWTEYWQATWIPEWEFVNTPPLVKLWYQLEKEPIVGAETFYVDGAANRETKLGKAGYVTNRGRQKVVTLTDTTNQKTELQAIYLALQDSGLEVNIVTDSQYALGIIQAQPDQSESELVNQIIEQLIKKEKVYLAWVPAHKGIGGNEQVDKLVSAGIR
Oc1c(C2CCCC2)c(=O)n(c2c1cccn2)O
0.12
6.920819
O=c1c(C2CCCC2)c(O)c2cccnc2n1O
0.265902
SPISPIETVPVKLKPGMDGPKVKQWPLTEEKIKALVEICTEMEKEGKISKIGPENPYNTPVFAIKTKWRKLVDFRELNKRTQDFWEVQLGIPHPAGLKKNKSVTVLDVGDAYFSVPLDEDFRKYTAFTIPSINNETPGIRYQYNVLPQGWKGSPAIFQSSMTKILEPFRKQNPDIVIYQYMDDLYVGSDLEIGQHRTKIEELRQHLLRWGLTTPDKKHQKEPPFLWMGYELHPDKWTVQPIVLPEKDSWTVNDIQKLVGKLNWASQIYPGIKVRQLCKLLRGTKALTEVIPLTEEAELELAENREILKEPVHGVYYDPSKDLIAEIQKQGQGQWTYQIYQEPFKNLKTGKYARMRGAHTNDVKQLTEAVQKITTESIVIWGKTPKFKLPIQKETWETWWTEYWQATWIPEWEFVNTPPLVKLWYQLEKEPIVGAETFYVDGAANRETKLGKAGYVTNRGRQKVVTLTDTTNQKTELQAIYLALQDSGLEVNIVTDSQYALGIIQAQPDQSESELVNQIIEQLIKKEKVYLAWVPAHKGIGGNEQVDKLVSAGIR
CCOC(=O)c1c(O)c2cc(cnc2n(c1=O)O)Oc1ccc(cc1)N(CC)CC
0.22
6.657578
CCOC(=O)c1c(O)c2cc(Oc3ccc(N(CC)CC)cc3)cnc2n(O)c1=O
0.097144
RTIGIIGAPFSKGQPRGGVEEGPTVLRKAGLLEKLKEQECDVKDYGDLPFADIPNDSPFQIVKNPRSVGKASEQLAGKVAEVKKNGRISLVLGGDHSLAIGSISGHARVHPDLGVIWVDAHTDINTPLTTTSGNLHGQPVSFLLKELKGKIPDVPGFSWVTPCISAKDIVYIGLRDVDPGEHYILKTLGIKYFSMTEVDRLGIGKVMEETLSYLLGRKKRPIHLSFDVDGLDPSFTPATGTPVVGGLTYREGLYITEEIYKTGLLSGLDIMEVNPSLGKTPEEVTRTVNTAVAITLACFGLAREGNHKPIDYL
NCCCC[C@@H](C(=O)O)N
13.1
4.882729
NCCCC[C@H](N)C(=O)O
-1.040674
RTIGIIGAPFSKGQPRGGVEEGPTVLRKAGLLEKLKEQECDVKDYGDLPFADIPNDSPFQIVKNPRSVGKASEQLAGKVAEVKKNGRISLVLGGDHSLAIGSISGHARVHPDLGVIWVDAHTDINTPLTTTSGNLHGQPVSFLLKELKGKIPDVPGFSWVTPCISAKDIVYIGLRDVDPGEHYILKTLGIKYFSMTEVDRLGIGKVMEETLSYLLGRKKRPIHLSFDVDGLDPSFTPATGTPVVGGLTYREGLYITEEIYKTGLLSGLDIMEVNPSLGKTPEEVTRTVNTAVAITLACFGLAREGNHKPIDYL
ONC(=N)NCCC[C@@H](C(=O)O)N
3.6
5.443697
N=C(NO)NCCC[C@H](N)C(=O)O
-0.681049
SHMLRPVETPTREIKKLDGLWAFSLDRENCGIDQRWWESALQESRAIAVPGSFNDQFADADIRNYAGNVWYQREVFIPKGWAGQRIVLRFDAVTHYGKVWVNNQEVMEHQGGYTPFEADVTPYVIAGKSVRITVCVNNELNWQTIPPGMVITDENGKKKQSYFHDFFNYAGIHRSVMLYTTPNTWVDDITVVTHVAQDCNHASVDWQVVANGDVSVELRDADQQVVATGQGTSGTLQVVNPHLWQPGEGYLYELCVTAKSQTECDIYPLRVGIRSVAVKGEQFLINHKPFYFTGFGRHEDADLRGKGFDNVLMVHDHALMDWIGANSYRTSHYPYAEEMLDWADEHGIVVIDETAAVGFNLSLGIGFEAGNKPKELYSEEAVNGETQQAHLQAIKELIARDKNHPSVVMWSIANEPDTRPQGAREYFAPLAEATRKLDPTRPITCVNVMFCDAHTDTISDLFDVLCLNRYYGWYVQSGDLETAEKVLEKELLAWQEKLHQPIIITEYGVDTLAGLHSMYTDMWSEEYQCAWLDMYHRVFDRVSAVVGEQVWNFADFATSQGILRVGGNKKGIFTRDRKPKSAAFLLQKRWTGMNFGEKPQQGG
OCCN(C(=S)Nc1cccc(c1)OC)Cc1cc2cc(C)c(cc2[nH]c1=O)C
0.2885
6.539854
COc1cccc(NC(=S)N(CCO)Cc2cc3cc(C)c(C)cc3[nH]c2=O)c1
0.021674
SHMLRPVETPTREIKKLDGLWAFSLDRENCGIDQRWWESALQESRAIAVPGSFNDQFADADIRNYAGNVWYQREVFIPKGWAGQRIVLRFDAVTHYGKVWVNNQEVMEHQGGYTPFEADVTPYVIAGKSVRITVCVNNELNWQTIPPGMVITDENGKKKQSYFHDFFNYAGIHRSVMLYTTPNTWVDDITVVTHVAQDCNHASVDWQVVANGDVSVELRDADQQVVATGQGTSGTLQVVNPHLWQPGEGYLYELCVTAKSQTECDIYPLRVGIRSVAVKGEQFLINHKPFYFTGFGRHEDADLRGKGFDNVLMVHDHALMDWIGANSYRTSHYPYAEEMLDWADEHGIVVIDETAAVGFNLSLGIGFEAGNKPKELYSEEAVNGETQQAHLQAIKELIARDKNHPSVVMWSIANEPDTRPQGAREYFAPLAEATRKLDPTRPITCVNVMFCDAHTDTISDLFDVLCLNRYYGWYVQSGDLETAEKVLEKELLAWQEKLHQPIIITEYGVDTLAGLHSMYTDMWSEEYQCAWLDMYHRVFDRVSAVVGEQVWNFADFATSQGILRVGGNKKGIFTRDRKPKSAAFLLQKRWTGMNFGEKPQQGG
O=CCN(C(=O)Nc1ccccc1F)Cc1cc2cc(C)ccc2[nH]c1=O
0.684
6.164944
Cc1ccc2[nH]c(=O)c(CN(CC=O)C(=O)Nc3ccccc3F)cc2c1
-0.218673
GSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGAGFPLNQSEVLASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYNI
COC[C@H]1CCCN1C(=O)c1cc(C)cc(c1)C(=O)N[C@H]([C@@H]([C@@H]1NCCN(C1)S(=O)(=O)c1cccc(c1)C)O)Cc1cc(F)cc(c1)F
0.0008
9.09691
COC[C@H]1CCCN1C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2CN(S(=O)(=O)c3cccc(C)c3)CCN2)c1
1.660949
CPNVLNDPVNVRINCIPEQFPTEGICAQRGCCWRPWNDSLIPWCFFVDNHGYNVQDMTTTSIGVEAKLNRIPSPTLFGNDINSVLFTTQNQTPNRFRFKITDPNNRRYEVPHQYVKEFTGPTVSDTLYDVKVAQNPFSIQVIRKSNGKTLFDTSIGPLVYSDQYLQISARLPSDYIYGIGEQVHKRFRHDLSWKTWPIFTRDQLPGDNNNNLYGHQTFFMCIEDTSGKSFGVFLMNSNAMEIFIQPTPIVTYRVTGGILDFYILLGDTPEQVVQQYQQLVGLPAMPAYWNLGFQLSRWNYKSLDVVKEVVRRNREAGIPFDTQVTDIDYMEDKKDFTYDQVAFNGLPQFVQDLHDHGQKYVIILDPAISIGRRANGTTYATYERGNTQHVWINESDGSTPIIGEVWPGLTVYPDFTNPNCIDWWANECSIFHQEVQYDGLWIDMNEVSSFIQGSTKGCNVNKLNYPPFTPDILDKLMYSKTICMDAVQNWGKQYDVHSLYGYSMAIATEQAVQKVFPNKRSFILTRSTFAGSGRHAAHWLGDNTASWEQMEWSITGMLEFSLFGIPLVGADICGFVAETTEELCRRWMQLGAFYPFSRNHNSDGYEHQDPAFFGQNSLLVKSSRQYLTIRYTLLPFLYTLFYKAHVFGETVARPVLHEFYEDTNSWIEDTEFLWGPALLITPVLKQGADTVSAYIPDAIWYDYESGAKRPWRKQRVDMYLPADKIGLHLRGGYIIPIQEPDVTTTASRKNPLGLIVALGENNTAKGDFFWDDGETKDTIQNGNYILYTFSVSNNTLDIVCTHSSYQEGTTLAFQTVKILGLTDSVTEVRVAENNQPMNAHSNFTYDASNQVLLIADLKLNLGRNFSVQW
OC[C@@H]([C@H]([C@H]([C@@H]([C@@H](C[S@@H]1C[C@H]([C@@H]([C@H]1CO)O)O)O)OS(O)(O)O)O)O)O
0.6
6.221849
OC[C@H](O)[C@@H](O)[C@@H](O)[C@H](OS(O)(O)O)[C@H](O)C[S@@H]1C[C@@H](O)[C@H](O)[C@H]1CO
-0.182192
ISNYINTIPVEEQPEYPGNLELERRIRSAIRWNAIMTVLRASKKDLELGGHMASFQSSATIYDVCFNHFFRARNEQDGGDLVYFQGHISPGVYARAFLEGRLTQEQLDNFRQEVHGNGLSSYPHPKLMPEFWQFPTVSMGLGPIGAIYQAKFLKYLEHRGLKDTSKQTVYAFLGDGEMDAPESKGAITIATREKLDNLVFVINCNLQRLDGPVTGNGKIINELEGIFEGAGWNVIKVMWGSRWDELLRKDTSGKLIQLMNETVDGDYQTFKSKDGAYVREHFFGKYPETAALVADWTDEQIWALNRGGHDPKKIYAAFKKAQETKGKATVILAHTIKGYGMGDAAMDGVRHIRDRFNVPVSDADIEKLPYITFPEGSEEHTYLHAQRQKLHGYLPSRQPNFTEKLELPSLQDFGALLEEQSKEISTTIAFVRALNVMLKNKSIKDRLVPIIADEARTFGMEGLFRQIGIYSPEDEKGQILQEGINELGAGCSWLAAATSYSTNNLPMIPFYIYYSMFGFQRIGDLCWAAGDQQARGFLIGGTSGRTTLNGEGLQHEDGHSHIQSLTIPNCISYDPAYAYEVAVIMHDGLERMYGEKQENVYYYITTLNENYHMPAMPEGAEEGIRKGIYKLETIEGSKGKVQLLGSGSILRHVREAAEILAKDYGVGSDVYSVTSFTELARDGQDCERWNMLHPLETPRVPYIAQVMNDAPAVASTDYMKLFAEQVRTYVPADDYRVLGTDGFGRSDSRENLRHHFEVDASYVVVAALGELAKRGEIDKKVVADAIAKFNIDADKVNPRLA
CC1=C(CCO[P@@](=O)(OP(=O)(O)O)O)SCN1Cc1cnc([nH]c1=N)C
5.97
5.224026
CC1=C(CCO[P@](=O)(O)OP(=O)(O)O)SCN1Cc1cnc(C)[nH]c1=N
-0.821876
ISNYINTIPVEEQPEYPGNLELERRIRSAIRWNAIMTVLRASKKDLELGGHMASFQSSATIYDVCFNHFFRARNEQDGGDLVYFQGHISPGVYARAFLEGRLTQEQLDNFRQEVHGNGLSSYPHPKLMPEFWQFPTVSMGLGPIGAIYQAKFLKYLEHRGLKDTSKQTVYAFLGDGEMDAPESKGAITIATREKLDNLVFVINCNLQRLDGPVTGNGKIINELEGIFEGAGWNVIKVMWGSRWDELLRKDTSGKLIQLMNETVDGDYQTFKSKDGAYVREHFFGKYPETAALVADWTDEQIWALNRGGHDPKKIYAAFKKAQETKGKATVILAHTIKGYGMGDAAMDGVRHIRDRFNVPVSDADIEKLPYITFPEGSEEHTYLHAQRQKLHGYLPSRQPNFTEKLELPSLQDFGALLEEQSKEISTTIAFVRALNVMLKNKSIKDRLVPIIADEARTFGMEGLFRQIGIYSPEDEKGQILQEGINELGAGCSWLAAATSYSTNNLPMIPFYIYYSMFGFQRIGDLCWAAGDQQARGFLIGGTSGRTTLNGEGLQHEDGHSHIQSLTIPNCISYDPAYAYEVAVIMHDGLERMYGEKQENVYYYITTLNENYHMPAMPEGAEEGIRKGIYKLETIEGSKGKVQLLGSGSILRHVREAAEILAKDYGVGSDVYSVTSFTELARDGQDCERWNMLHPLETPRVPYIAQVMNDAPAVASTDYMKLFAEQVRTYVPADDYRVLGTDGFGRSDSRENLRHHFEVDASYVVVAALGELAKRGEIDKKVVADAIAKFNIDADKVNPRLA
Cc1ncc(c(n1)N)CN1CSC(=C1C)CCO[P@@](=O)(OP(=O)(O)O)O
5.97
5.224026
CC1=C(CCO[P@](=O)(O)OP(=O)(O)O)SCN1Cc1cnc(C)nc1N
-0.821876
IDLSALNPELVQAVQHVVIGPSSLIVHFNEVIGRGHFGCVYHGTLLDNDGKKIHCAVKSLNRIGEVSQFLTEGIIMKDFSHPNVLSLLGICLSPLVVLPYMKHGDLRNFIRNETHNPTVKDLIGFGLQVAKGMKYLASKKFVHRDLAARNCMLDEKFTVKVADFGLARDDKEYYSAKLPVKWMALESLQTQKFTTKSDVWSFGVLLWELMTRGAPPYPDVNTFDITVYLLQGRRLLQPEYCPDPLYEVMLKCWHPKAEMRPSFSELVSRISAIFSTFI
COc1cc2c(ccnc2cc1OCCCN1CCOCC1)Oc1ccc(cc1F)NC(=O)C1(CC1)C(=O)Nc1ccc(cc1)F
0.0004
9.39794
COc1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)ccnc2cc1OCCCN1CCOCC1
1.853933
SGNFCPLCDKCYDDDDYESKMMQCGKCDRWVHSKCENLSDEMYEILSNLPESVAYTCVNCTERHPAEWRLALEKELQISLKQVLTALLNSRTTSHLLRYRQQPLDLEGVKRKMDQGNYTSVLEFSDDIVKIIQAAINSDGGQPEIKKANSMVKSFFIRQMERVFPWFSVKKSRFWE
O=C[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](N)C)CCCN=C(N)N)CCCCN(C)C)CCC(=O)N
6.9
5.161151
C[C@H](N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C=O)[C@@H](C)O)[C@@H](C)O
-0.862183
PVLTQSPSVSAAPRQRVTISVSGSNSNIGSNTVNWIQQLPGRAPELLMYDDDLLAPGVSDRFSGSRSGTSASLTISGLQSEDEADYYAATWDDSLNGWVFGGGTKVTVL
NCCCC[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)N[C@H](C(=O)N[C@H](C(=O)O)CCC(=O)N)Cc1ccccc1)CO)CCCCN)CC(C)C)CO)CCC(=O)O)Cc1ccccc1)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)N)CCCCN)CC(C)C)CCSC
0.045
7.346787
CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)O
0.538982
ASPRAEQKQQTRHALMSAARHLMESGRGFGSLSLREVTRAAGIVPAGFYRHFSDMDQLGLALVAEVDETFRATLRAVRRNELGGLIDASVRIFLDAVGANRSQFLFLAREQYGGSLPIRQAIASLRQRITDDLAADLALLNKMPHLDGAALDVFADLVVKTVFATLPELIDPPAADLPPHLMPAAKITHQLRFIMIGGKHWHGLP
SCCNC(=O)CCNC(=O)[C@H](C(CO[P@@](=O)(O[P@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(O)O)O)n1cnc2c1ncnc2N)O)O)(C)C)O
2.06
5.686133
CC(C)(CO[P@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@H](O)C(=O)NCCC(=O)NCCS
-0.525629
NEDICFIAGIGDTNGYGWGIAKELSKRNVKIIFGIWPPVYNIFMKNYKNGKFDNDMIIDKDKKMNILDMLPFDASFDTANDIDEETKNNKRYNMLQNYTIEDVANLIHQKYGKINMLVHSLANAKEVQKDLLNTSRKGYLDALSKSSYSLISLCKYFVNIMKPQSSIISLTYHASQKVVPGYGGGMSSAKAALESDTRVLAYHLGRNYNIRINTISAGPLKSRAATAINKTFIDYAIEYSEKYAPLRQKLLSTDIGSVASFLLSRESRAITGQTIYVDNGLNIMFLPD
ClCc1ccc(c(c1)O)Oc1ccc(cc1Cl)Cl
0.32
6.49485
Oc1cc(CCl)ccc1Oc1ccc(Cl)cc1Cl
-0.007177
KQFHTGIEIKVWAIACFAPQRQCTEVHLKSFTEQLRKISRDAGMPIQGQPCFCKYAQGADSVEPMFRHLKNTYAGLQLVVVILPGKTPVYAEVKRVGDTVLGMATQCVQMKNVQRTTPQTLSNLCLKINVKLG
O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc2c1ncnc2N)COP(=O)(O)O
260
3.585027
Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
-1.872603
KQFHTGIEIKVWAIACFAPQRQCTEVHLKSFTEQLRKISRDAGMPIQGQPCFCKYAQGADSVEPMFRHLKNTYAGLQLVVVILPGKTPVYAEVKRVGDTVLGMATQCVQMKNVQRTTPQTLSNLCLKINVKLG
OP(=O)(O)O
3,600
2.443697
O=P(O)(O)O
-2.604285
KQFHTGIEIKVWAIACFAPQRQCTEVHLKSFTEQLRKISRDAGMPIQGQPCFCKYAQGADSVEPMFRHLKNTYAGLQLVVVILPGKTPVYAEVKRVGDTVLGMATQCVQMKNVQRTTPQTLSNLCLKINVKLG
OP(=O)(O)O
3,300
2.481486
O=P(O)(O)O
-2.58006
PDEWEVAREKITMSRELGQGSFGMVYEGVAKGVVKDEPETRVAIKTVNEAASMRERIEFLNEASVMKEFNCHHVVRLLGVVSQGQPTLVIMELMTRGDLKSYLRSLRPEMEPVLAPPSLSKMIQMAGEIADGMAYLNANKFVHRDLAARNCMVAEDFTVKIGDFGMTRDIYGGKGLLPVRWMSPESLKDGVFTTYSDVWSFGVVLWEIATLAEQPYQGLSNEQVLRFVMEGGLLDKPDNCPDMLFELMRMCWQYNPKMRPSFLEIISSIKEEMEPGFREVSFYYSEENK
COc1nc2c(cn(c2cc1OC)C)C1=CC2=C(Cl)CC=NC2=N1
0.002
8.69897
COc1cc2c(nc1OC)c(C1=CC3=C(Cl)CC=NC3=N1)cn2C
1.405838
GLLALGTPLQWFESRTYNEHIRDEGIEQLLYIFQAAGKRDNDPLFWGDELEYMVVDFDDKERNSMLDVCHDKILTELNMEDSSLCEANDVSFHPEYGRYMLEATPASPYLNYVGSYVEVNMQKRRAIAEYKLSEYARQDSKNNLHVGSRSVPLTLTVFPRMGCPDFINIKDPWNHKNAASRSLFLPDEVINRHVRFPNLTASIRTRRGEKVCMNVPMYKDIATPETDDSIYDRDWFLPEDKEAKLASKPGFIYMDSMGFGMGCSCLQVTFQAPNINKARYLYDALVNFAPIMLAFSAAAPAFKGWLADQDVRWNVISGAVDDRTPKERGVAPLLPKYNKNGFGGIAKDVQDKVLEIPKSRYSSVDLFLGGSKFFNRTYNDTNVPINEKVLGRLLENDKAPLDYDLAKHFAHLYIRDPVSTFEELLNQDNKTSSNHFENIQSTNWQTLRFKPPTQQATPDKKDSPGWRVEFRPFEVQLLDFENAAYSVLIYLIVDSILTFSDNINAYIHMSKVWENMKIAHHRDAILFEKFHWKKSFRNDTDVETEDYSISEIFHNPENGIFPQFVTPILCQKGFVTKDWKELKHSSKHERLYYYLKLISDRASGELPTTAKFFRNFVLQHPDYKHDSKISKSINYDLLSTCDRLTHLDDSKGELTSFLGAEIAEYVKKNKPS
SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N
2,120
2.673664
N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O
-2.456859
AADVYVPDEWEVAREKITMSRELGQGSFGMVYEGVAKGVVKDEPETRVAIKTVNEAASMRERIEFLNEASVMKEFNCHHVVRLLGVVSQGQPTLVIMELMTRGDLKSYLRSLRPPPSLSKMIQMAGEIADGMAYLNANKFVHRDLAARNCMVAEDFTVKIGDFGMTRDIYETDYYRKGLLPVRWMSPESLKDGVFTTYSDVWSFGVVLWEIATLAEQPYQGLSNEQVLRFVMEGGLLDKPDNCPDMLFELMRMCWQYNPKMRPSFLEIISSIKEEMEPGFREVSFYYSEENK
N#Cc1ccc2c(c1)[C@H](CCCCN1CC[C@H](CC1)NC(=O)c1cccc3c1N=C[C@@H]3C#N)C=N2
0.4
6.39794
N#Cc1ccc2c(c1)[C@H](CCCCN1CCC(NC(=O)c3cccc4c3N=C[C@@H]4C#N)CC1)C=N2
-0.069304
AADVYVPDEWEVAREKITMSRELGQGSFGMVYEGVAKGVVKDEPETRVAIKTVNEAASMRERIEFLNEASVMKEFNCHHVVRLLGVVSQGQPTLVIMELMTRGDLKSYLRSLRPPPSLSKMIQMAGEIADGMAYLNANKFVHRDLAARNCMVAEDFTVKIGDFGMTRDIYETDYYRKGLLPVRWMSPESLKDGVFTTYSDVWSFGVVLWEIATLAEQPYQGLSNEQVLRFVMEGGLLDKPDNCPDMLFELMRMCWQYNPKMRPSFLEIISSIKEEMEPGFREVSFYYSEENK
N#C[C@H]1C=CC2=NC=C(C2=C1)CCCCN1CC[C@H](CC1)NC(=O)C1=C2N=CC(=C2C=CC1)C#N
0.4
6.39794
N#CC1=C2C=CCC(C(=O)NC3CCN(CCCCC4=CN=C5C=C[C@H](C#N)C=C45)CC3)=C2N=C1
-0.069304
AADVYVPDEWEVAREKITMSRELGQGSFGMVYEGVAKGVVKDEPETRVAIKTVNEAASMRERIEFLNEASVMKEFNCHHVVRLLGVVSQGQPTLVIMELMTRGDLKSYLRSLRPPPSLSKMIQMAGEIADGMAYLNANKFVHRDLAARNCMVAEDFTVKIGDFGMTRDIYETDYYRKGLLPVRWMSPESLKDGVFTTYSDVWSFGVVLWEIATLAEQPYQGLSNEQVLRFVMEGGLLDKPDNCPDMLFELMRMCWQYNPKMRPSFLEIISSIKEEMEPGFREVSFYYSEENK
N#Cc1ccc2c(c1)[C@@H](CCCCN1CC[C@H](CC1)NC(=O)C1=C3N=CC(=C3C=CC1)C#N)C=N2
0.4
6.39794
N#CC1=C2C=CCC(C(=O)NC3CCN(CCCC[C@H]4C=Nc5ccc(C#N)cc54)CC3)=C2N=C1
-0.069304
AADVYVPDEWEVAREKITMSRELGQGSFGMVYEGVAKGVVKDEPETRVAIKTVNEAASMRERIEFLNEASVMKEFNCHHVVRLLGVVSQGQPTLVIMELMTRGDLKSYLRSLRPPPSLSKMIQMAGEIADGMAYLNANKFVHRDLAARNCMVAEDFTVKIGDFGMTRDIYETDYYRKGLLPVRWMSPESLKDGVFTTYSDVWSFGVVLWEIATLAEQPYQGLSNEQVLRFVMEGGLLDKPDNCPDMLFELMRMCWQYNPKMRPSFLEIISSIKEEMEPGFREVSFYYSEENK
N#CC1=CC2=C(CCCCN3CC[C@H](CC3)NC(=O)C3=CC=CC4=C(C=N[C@@H]34)C#N)C=N[C@@H]2C=C1
0.4
6.39794
N#CC1=CC2=C(CCCCN3CCC(NC(=O)C4=CC=CC5=C(C#N)C=N[C@@H]45)CC3)C=N[C@@H]2C=C1
-0.069304
GAMGSMERASLIQKAKLAEQAERYEDMAAFMKGAVEKGEELSCEERNLLSVAYKNVVGGQRAAWRVLSSIEQKSNEEGSEEKGPEVREYREKVETELQGVCDTVLGLLDSHLIKEAGDAESRVFYLKMKGDYYRYLAEVATGDKKRIIDSARSAYQEAMDISKKEMPPTNPIRLGLALNFSVFHYEIANSPEEAISLAKTTFDEAMADLHTLSEDSYKDSTLIMQLLRDNLTLWT
NCCCC[C@@H](C(=O)N[C@@H]([C@H](OP(=O)(O)O)C)C(=O)N[C@H](C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C=O)CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)N
16.299999
4.787812
C[C@@H](OP(=O)(O)O)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@H](C=O)CC(=O)O
-1.101523
WGYDDKNGPEQWSKLYPIANGNNQSPVDIKTSETKHDTSLKPISVSYNPATAKEIINVGHSFHVNFEDNDNRSVLKGGPFSDSYRLFQFHFHWGSTNEHGSEHTVDGVKYSAELHVAHWNSAKYSSLAEAASKADGLAVIGVLMKVGEANPKLQKVLDALQAIKTKGKRAPFTNFDPSTLLPSSLDFWTYPGSLTHPPLYESVTWIICKESISVSSEQLAQFRSLLSNVEGDNAVPMQHNNRPTQPLKGRTVRASF
NS(OC[C@]12OC[C@@H]3[C@H]([C@@H]2OC(O1)(C)C)OC(O3)(C)C)(O)O
0.25
6.60206
CC1(C)O[C@@H]2CO[C@@]3(COS(N)(O)O)OC(C)(C)O[C@H]3[C@@H]2O1
0.061553
QKHRVAPPPHVPGHLIREIDAYDLDGLEQGFHEAWKRVQQPDTPPLVWTPFTGGHWIATRGTLIDEIYRSPERFSSRVIWVPREAGEAYDMVPTKLDPPEHTPYRKAIDKGLNLAEIRKLEDQIRTIAVEIIEGFADRGHCEFGSEFSTVFPVRVFLALAGLPVEDATKLGLLANEMTRPSGNTPEEQGRSLEAANKGFFEYVAPIIAARRGGSGTDLITRILNVEIDGKPMPDDRALGLVSLLLLGGLDTVVNFLGFMMIYLSRHPETVAEMRREPLKLQRGVEELFRRFAVVSDARYVVSDMEFHGTMLKEGDLILLPTALHGLDDRHHDDPMTVDLSRRDVTHSTFAQGPHRCAGMHLARLEVTVMLQEWLARIPEFRLKDRAVPIYHSGIVAAVENIPLEWEPQ
O[C@H]1C[C@@H]2C([C@@]1(C)CC2)(C)C
9.1
5.040958
CC1(C)[C@@H]2CC[C@@]1(C)[C@@H](O)C2
-0.939236
KHRVAPPPHVPGHLIREIDAYDLDGLEQGFHEAWKRVQQPDTPPLVWTPFTGGHWIATRGTLIDEIYRSPERFSSRVIWVPREAGEAYDMVPTKLDPPEHTPYRKAIDKGLNLAEIRKLEDQIRTIAVEIIEGFADRGHCEFGSEFSTVFPVRVFLALAGLPVEDATKLGLLANEMTRPSGNTPEEQGRSLEAANKGFFEYVAPIIAARRGGSGTDLITRILNVEIDGKPMPDDRALGLVSLLLLGGLDTVVNFLGFMMIYLSRHPETVAEMRREPLKLQRGVEELFRRFAVVSDARYVVSDMEFHGTMLKEGDLILLPTALHGLDDRHHDDPMTVDLSRRDVTHSTFAQGPHRCAGMHLARLEVTVMLQEWLARIPEFRLKDRAVPIYHSGIVAAVENIPLEWEPQ
O[C@@H]1C[C@@H]2C([C@@]1(C)CC2)(C)C
9.1
5.040958
CC1(C)[C@@H]2CC[C@@]1(C)[C@H](O)C2
-0.939236
TIFEERHLKYISQLGKGNFGSVELCRYDPLGDNTGALVAVKQLQHSGPDQQRDFQREIQILKALHSDFIVKYRGVSYGPGRQSLRLVMEYLPSGCLRDFLQRHRARLDASRLLLYSSQICKGMEYLGSRRCVHRDLAARNILVESEAHVKIADFGLAKLLPLDKDYYVVREPGQSPIFWYAPESLSDNIFSRQSDVWSFGVVLYELFTYCDKSCSPSAEFLRMMVPALSRLLELLEEGQRLPAPPACPAEVHELMKLCWAPSPQDRPSFSALGPQLDML
N#CCC(=O)N1CC[C@H]([C@H](C1)N(c1nc[nH]c2-c1ccn2)C)C
0.0002
9.69897
C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1nc[nH]c2nccc1-2
2.046916
PTIFEERHLKYISQLGKGNFGSVELCRYDPLGDNTGALVAVKQLQHSGPDQQRDFQREIQILKALHSDFIVKYRGVSYGPGRQSLRLVMEYLPSGCLRDFLQRHRARLDASRLLLYSSQICKGMEYLGSRRCVHRDLAARNILVESEAHVKIADFGLAKLLPLDKDYYVVREPGQSPIFWYAPESLSDNIFSRQSDVWSFGVVLYELFTYCDKSCSPSAEFLRMMGVPALSRLLELLEEGQRLPAPPACPAEVHELMKLCWAPSPQDRPSFSALGPQLDML
Fc1ccc2c(c1)c1C(=O)N=CCc1c1c2nc([nH]1)C(C)(C)C
0.005
8.30103
CC(C)(C)c1nc2c([nH]1)c1c(c3cc(F)ccc32)C(=O)N=CC1
1.150727
DPTVFHKRYLKKIRDLGEGHFGKVSLYCYDPTNDGTGEMVAVKALKADAGPQHRSGWKQEIDILRTLYHEHIIKYKGCCEDAGAASLQLVMEYVPLGSLRDYLPRHSIGLAQLLLFAQQICEGMAYLHAQHYIHRDLAARNVLLDNDRLVKIGDFGLAKAVPEGHEYYRVGDSPVFWYAPECLKEYKFYYASDVWSFGVTLYELLTHCDSSQSPPTKFLELIGIAQGQMTVLRLTELLERGERLPRPDKCPAEVYHLMKNCWETEASFRPTFENLIPILKTVHEKYQG
N#CCC(=O)N1CC[C@H]([C@H](C1)N(c1nc[nH]c2-c1ccn2)C)C
0.0044
8.356547
C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1nc[nH]c2nccc1-2
1.186318
APAAVDWRARGAVTAVKDQGQCGSCWAFSAIGNVECQWFLAGHPLTNLSEQMLVSCDKTDSGCSGGLMNNAFEWIVQENNGAVYTEDSYPYASGEGISPPCTTSGHTVGATITGHVELPQDEAQIAAWLAVNGPVAVAVDASSWMTYTGGVMTSCVSEQLDHGVLLVGYNDSAAVPYWIIKNSWTTQWGEEGYIRIAKGSNQCLVKEEASSAVVG
CN1CCN(CC1)C(=O)N[C@H](C(=O)N[C@H](CCS(=O)(=O)c1ccccc1)CCc1ccccc1)CCCN=C(N)N
0.008
8.09691
CN1CCN(C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCc2ccccc2)CCS(=O)(=O)c2ccccc2)CC1
1.01987
MREDTKVYDITIIGGGPVGLFTAFYGGMRQASVKIIESLPQLGGQLSALYPEKYIYDVAGFPKIRAQELINNLKEQMAKFDQTICLEQAVESVEKQADGVFKLVTNEETHYSKTVIITAGNGAFKPRKLELENAEQYEGKNLHYFVDDLQKFAGRRVAILGGGDSAVDWALMLEPIAKEVSIIHRRDKFRAHEHSVENLHASKVNVLTPFVPAELIGEDKIEQLVLEEVKGDRKEILEIDDLIVNYGFVSSLGPIKNWGLDIEKNSIVVKSTMETNIEGFFAAGDICTYEGKVNLIASGFGEAPTAVNNAKAYMDPKARVQPLHSTSLF
O[C@@H]1[C@H](O)[C@H](O[C@H]1N1C=CC=C(C1)C(=O)N)CO[P@@](=O)(O[P@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)OP(=O)(O)O)n1cnc2c1ncnc2N)O)O
14
4.853872
NC(=O)C1=CC=CN([C@@H]2O[C@H](CO[P@](=O)(O)O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C1
-1.059173
EEVKRLIALYELTPHPASGGWFRETYRSDVQVEAEGFDGKRSVLTMIYYLMQAGQPDPFHRVKSDETFVHNLGGSMKIHMIHPDGSYSCSILGNPLEHPEARHQVVVPRRVWFAQEVDGYCLASVLVAPGFDFKDFSLGKREELIKEYPQHRDVIMRCTSS
O[C@@H]1[C@@H](CO[P@](=O)(OP(=O)(O)O)O)O[C@H]([C@@H]1O)n1cnc2c1[nH]c(N)nc2=O
146
3.835647
Nc1nc(=O)c2ncn([C@@H]3O[C@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1
-1.711936
EEVKRLIALYELTPHPASGGWFRETYRSDVQVEAEGFDGKRSVLTMIYYLMQAGQPDPFHRVKSDETFVHNLGGSMKIHMIHPDGSYSCSILGNPLEHPEARHQVVVPRRVWFAQEVDGYCLASVLVAPGFDFKDFSLGKREELIKEYPQHRDVIMRCTSS
O[C@@H]1[C@@H](CO[P@@](=O)(OP(=O)(O)O)O)O[C@H]([C@@H]1O)n1cnc2c1[nH]c(N)nc2=O
146
3.835647
Nc1nc(=O)c2ncn([C@@H]3O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1
-1.711936
TLSILVAHDLQRVIGFENQLPWHLPNDLKHVKKLSTGHTLVMGRKTFESIGKPLPNRRNVVLTSDTSFNVEGVDVIHSIEDIYQLPGHVFIFGGQTLFEEMIDKVDDMYITVIEGKFRGDTFFPPYTFEDWEVASSVEGKLDEKNTIPHTFLHLIRKAVPR
CCC[C@@H]1N(NCc2c1cccc2)C(=O)/C=C/c1cc(CC2=C(N)NC(=NC2)N)cc(c1OC)OC
0.00185
8.732828
CCC[C@H]1c2ccccc2CNN1C(=O)/C=C/c1cc(CC2=C(N)NC(N)=NC2)cc(OC)c1OC
1.427544
RQWALEDFEIGRPLGKGKFGNVYLAREKQSKFILALKVLFKAQLEKAGVEHQLRREVEIQSHLRHPNILRLYGYFHDATRVYLILEYAPLGTVYRELQKLSKFDEQRTATYITELANALSYCHSKRVIHRDIKPENLLLGSAGELKIADFGWSVHGTLDYLPPEMIEGRMHDEKVDLWSLGVLCYEFLVGKPPFEANTYQETYKRISRVEFTFPDFVTEGARDLISRLLKHNPSQRPMLREVLEHPWITANSSKPS
O=C(Nc1ccccc1)Nc1ccc(cc1)CCNC1=NCN=C2[C@H]1C(=C(O2)c1ccccc1)c1ccccc1
0.043
7.366531
O=C(Nc1ccccc1)Nc1ccc(CCNC2=NCN=C3OC(c4ccccc4)=C(c4ccccc4)[C@@H]23)cc1
0.55164
SKVTTVVATPGQGPDRPQEVSYTDTKVIGNGSFGVVYQAKLCDSGELVAIKKVLQDKRFKNRELQIMRKLDHCNIVRLRYFFYSSEKKDEVYLNLVLDYVPETVYRVARHYSRAKQTLPVIYVKLYMYQLFRSLAYIHSFGICHRDIKPQNLLLDPDTAVLKLCDFGSAKQLVRGEPNVSYICSRYYRAPELIFGATDYTSSIDVWSAGCVLAELLLGQPIFPGDSGVDQLVEIIKVLGTPTREQIREMNPNYTFFPQIKAHPWTKVFRPRTPPEAIALCSRLLEYTPTARLTPLEACAHSFFDELRDPNVKLPNGRDTPALFNFTTQELSSNPPLATILIPPHARIQ
OC[Ru@@]1([C@@H]2C=CC=C2)N2[C@@H]3C=CC(=CC3=c3c2c2N1C=CC=c2c1c3C(=O)NC1=O)O
0.001
9
O=C1NC(=O)c2c1c1c3c4c2=C2C=C(O)C=C[C@H]2N4[Ru@@](CO)(C2C=CC=C2)N3C=CC=1
1.598822
HVKSGLQIKKNAIIDDYKVTSQVLGLGINGKVLQIFNKRTQEKFALKMLQDCPKARREVELHWRASQCPHIVRIVDVYENLYAGRKCLLIVMECLDGGELFSRIQDRGDQAFTEREASEIMKSIGEAIQYLHSINIAHRDVKPENLLYTSKRPNAILKLTDFGFAKETTGEKYDKSCDMWSLGVIMYILLCGYPPFYSPGMKTRIRMGQYEFPNPEWSEVSEEVKMLIRNLLKTEPTQRMTITEFMNHPWIMQSTKVPQTPLHTSRVLKEDKERWEDVKEEMTSALATMR
CN1CC2(C1)C=NC(=O)c1c2[nH]c2-c3cc(ncc3CCc12)c1ccccc1F
0.102
6.9914
CN1CC2(C=NC(=O)c3c2[nH]c2c3CCc3cnc(-c4ccccc4F)cc3-2)C1
0.311151
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN
NCc1cccc(c1)n1nc(cc1C(=O)Nc1ccc(cc1F)c1ccccc1S(=O)(=O)C)C(F)(F)F
0.06
7.221849
CS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2cccc(CN)c2)c(F)c1
0.458886
MQGVNIYNISAGTSVDLAAPVTTGDIVTFFSSALNLNAGAGNPNNTTLNLFAENGAYLLHIAFRLQENVIIFNSRQPDGPWLVEQRVSDVANQFAGIDGKAMVTVFDHGDKYQVVINEKTVIQYTKQISGLTSSLSYNATEETSIFSTVVEAVTYTGLA
OC[C@H]1OC[C@@H]([C@H]([C@H]1O)O)O
86.209999
4.064442
OC[C@H]1OC[C@H](O)[C@@H](O)[C@H]1O
-1.56526
HWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK
O[C@@H](c1ccc(c(c1)S(=O)(=O)N)Cl)CSc1nc2c([nH]1)cc1c(c2)OCCO1
0.18
6.744728
NS(=O)(=O)c1cc([C@H](O)CSc2nc3cc4c(cc3[nH]2)OCCO4)ccc1Cl
0.153014
MLLNSNELEHIHSTNHSVNDISIRWGVIGAGQKGNKEADLFAGYKFSNGTTCYPTLAVNFAESDMMHLQNIIKEDRIHFVVTDLFDPETNPNANGYLDKLAQELGRKFTNEEGEVIVDQFLICLGAGGGVGTGWGSLVLQLIREQFFPCPVSMLISLPSGDPDEINNALVLLSEIDEFMREQDRLFGNSDIKPLANVIVNDNTQMQRIIESQKGTKDLKNRYVNWKEVANDNVVSTLHEINIIPENYGSDNVTYDPSDLIKLLSIPGRFLTIGKARIAKFDLHSLENSIKRSLDEGFFSAEHQFETATMYGGFVLRPSNADFFKDVNTENRIRNTLGEYKRLDEIAGKFGDPIWDNEYAVCYTIFAGMTMPKRYISLAREGKELAEKQEQLRA
O[C@@H]1[C@@H](CO[P@](=O)(O[P@@](=O)(O[P@](=O)(S)O)O)O)O[C@H]([C@@H]1O)n1cnc2c1[nH]c(N)nc2=O
0.69
6.161151
Nc1nc(=O)c2ncn([C@@H]3O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)O[P@@](=O)(O)S)[C@@H](O)[C@H]3O)c2[nH]1
-0.221105
DKTFINCVSRSPTGFSPALVMDGISYNASSQQVYNRLVEFKRGSTDIEPALAESWTVSDDGLTYTFNLRKGVKFHSNKEFTPSRDFNADDVVFSFQRQLDPNHPYHNVSKATYPYFKAMKFSTLLKSVEKVDMHTVKITLNRQDATFLASLGMDFISIYSAEYADKMLAAGKPETIDTTPIGTGPFLFAGYQVDQKSRYLAHKEYWKGKADIDRLIFEIVPDATARYAKLQAGACDLIDFPNAADLEKMKTDPKVNLHSQSGLNIAYIAFNTEKAPFDNVKVRQALNYAVDKNAIIDAVYRGAGVAAKNPLPPTIWGYNNEITGYEYSPEKAKQLLKEAGFENGFETDIWVQPVVRASNPNPRRMAELVQSDWEKVGVKSKLVSYEWGDYIKRTKAGELTAGTYGWSGDNGDPDNFLSPLFGSENVGNSNYARFKNPELDALLHKAVGLSDKAERAKIYEQAQVLLKEQAPWINVAHSINFAPTSKRVQDYKQSPFGYTYLYGTKLAD
O=C(N[C@H](C(=O)NCC(=O)O)CSSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)CC[C@@H](C(=O)O)N
12.9
4.88941
N[C@@H](CCC(=O)N[C@@H](CSSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)C(=O)NCC(=O)O)C(=O)O
-1.036391
MRHPLQCHWALWYLKADRSKDWEDCLKQVAVFDTVEDFWSLYNHIQAASGLTWGSDYYLFKEGIKPMWEDENNVKGGRWLVVVDKQKRAQLLDHYWLELLMAIIGEQFEDNGEYICGAVVNVRQKGDKVSLWTRDSLKDDVNLRIGQILKAKLEIPDTEPIRYEVHTGSMVKPRIVIPSK
O[C@@H]1[C@@H](CO[P@](=O)(OP(=O)(O)O)O)O[C@H]([C@@H]1O)N1CN(c2c1[nH]c(N)nc2=O)C
0.24
6.619789
CN1CN([C@@H]2O[C@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c2[nH]c(N)nc(=O)c21
0.072919
MRHPLQCHWALWYLKADRSKDWEDCLKQVAVFDTVEDFWSLYNHIQAASGLTWGSDYYLFKEGIKPMWEDENNVKGGRWLVVVDKQKRAQLLDHYWLELLMAIIGEQFEDNGEYICGAVVNVRQKGDKVSLWTRDSLKDDVNLRIGQILKAKLEIPDTEPIRYEVHKTGSMVKPRIVIPS
O[C@@H]1[C@@H](CO[P@](=O)(OP(=O)(O)O)O)O[C@H]([C@@H]1O)N1CN(c2c1[nH]c(nc2=O)N(C)C)C
8.4
5.075721
CN(C)c1nc(=O)c2c([nH]1)N([C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O)CN2C
-0.916951
HWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK
O=C(c1ccc(c(c1)S(=O)(=O)N)Cl)Cn1cnc2c1cccc2
1.6
5.79588
NS(=O)(=O)c1cc(C(=O)Cn2cnc3ccccc32)ccc1Cl
-0.455272
VKIGMAIDDLRLERWQKDRDIFVKKAESLGAKVFVQSANGNEETQMSQIENMINRGVDVLVIIPYNGQVLSNVVKEAKQEGIKVLAYDRMINDADIDFYISFDNEKVGELQAKALVDIVPQGNYFLMGGSPVDNNAKLFRAGQMKVLKPYVDSGKIKVVGDQWVDGWLPENALKIMENALTANNNKIDAVVASNDATAGGAIQALSAQGLSGKVAISGQDADLAGIKRIAAGTQTMTVYKPITLLANTAAEIAVELGNGQEPKADTTLNNGLKDVPSRLLTPIDVNKNNIKDTVIKDGFHKESEL
O[C@@H]1CO[C@H]([C@@H]([C@H]1O)O)O
0.13
6.886056
O[C@H]1[C@H](O)CO[C@@H](O)[C@@H]1O
0.243617
AKKKVCYYYDGDIGNYYYGQGHPMKPHRIRMTHNLLLNYGLYRKMEIYRPHKATAEEMTKYHSDEYIKFLRSIRPDNMSEYSKQMQRFNVGEDCPVFDGLFEFCQLSTGGSVAGAVKLNRQQTDMAVNWAGGLHHAKKSEASGFCYVNDIVLAILELLKYHQRVLYIDIDIHHGDGVEEAFYTTDRVMTVSFHKYGEYFPGTGDLRDIGAGKGKYYAVNFPMRDGIDDESYGQIFKPIISKVMEMYQPSAVVLQCGADSLSGDRLGCFNLTVKGHAKCVEVVKTFNLPLLMLGGGGYTIRNVARCWTYETAVALDCEIPNELPYNDYFEYFGPDFKLHISPSNMTNQNTPEYMEKIKQRLFENLRML
O=C(c1ccccc1)Nc1cc(ccc1N)c1ccccc1
0.4635
6.33395
Nc1ccc(-c2ccccc2)cc1NC(=O)c1ccccc1
-0.110327
MELKDDDFEKISELGAGNGGVVFKVSHKPSGLVMARKLIHLEIKPAIRNQIIRELQVLHECNSPYIVGFYGAFYSDGEISICMEHMDGGSLDQVLKKAGRIPEQILGKVSIAVIKGLTYLREKHKIMHRDVKPSNILVNSRGEIKLCDFGVSGQLIDSMANSFVGTRSYMSPERLQGTHYSVQSDIWSMGLSLVEMAVGRYPIPPPDAKELELMFPMAIFELLDYIVNEPPPKLPSGVFSLEFQDFVNKCLIKNPAERADLKQLMVHAFIKRSDAEEVDFAGWLCSTIGL
OCCONC(=O)c1cc(n(c1Nc1ccc(cc1F)I)C)C(=O)C
0.018
7.744728
CC(=O)c1cc(C(=O)NOCCO)c(Nc2ccc(I)cc2F)n1C
0.794093
KIEEGKLVIWINGDKGYNGLAEVGKKFEKDTGIKVTVEHPDKLEEKFPQVAATGDGPDIIFWAHDRFGGYAQSGLLAEITPDKAFQDKLYPFTWDAVRYNGKLIAYPIAVEALSLIYNKDLLPNPPKTWEEIPALDKELKAKGKSALMFNLQEPYFTWPLIAADGGYAFKYENGKYDIKDVGVDNAGAKAGLTFLVDLIKNKHMNADTDYSIAEAAFNKGETAMTINGPWAWSNIDTSKVNYGVTVLPTFKGQPSKPFVGVLSAGINAASPNKELAKEFLENYLLTDEGLEAVNKDKPLGAVALKSYEEELAKDPRIAATMENAQKGEIMPNIPQMSAFWYAVRTAVINAASGRQTVDEALKDAQTRITK
OC[C@H]1OC[C@@H]([C@H]([C@@H]1O)O)O
0.16
6.79588
OC[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O
0.185807
KIEEGKLVIWINGDKGYNGLAEVGKKFEKDTGIKVTVEHPDKLEEKFPQVAATGDGPDIIFWAHDRFGGYAQSGLLAEITPDKAFQDKLYPFTWDAVRYNGKLIAYPIAVEALSLIYNKDLLPNPPKTWEEIPALDKELKAKGKSALMFNLQEPYFTWPLIAADGGYAFKYENGKYDIKDVGVDNAGAKAGLTFLVDLIKNKHMNADTDYSIAEAAFNKGETAMTINGPWAWSNIDTSKVNYGVTVLPTFKGQPSKPFVGVLSAGINAASPNKELAKEFLENYLLTDEGLEAVNKDKPLGAVALKSYEEELAKDPRIAATMENAQKGEIMPNIPQMSAFWYAVRTAVINAASGRQTVDEALKDAQTRITK
OC[C@H]1O[C@H](O)[C@@H]([C@H]([C@@H]1O)O)O
0.16
6.79588
OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O
0.185807
EAPAAVVTGAAKRIGRAIAVKLHQTGYRVVIHYHNSAEAAVSLADELNKERSNTAVVCQADLTNSNVLPASCEEIINSCFRAFGRCDVLVNNASAFYPTPLVQGKTVETQVAELIGTNAIAPFLLTMSFAQRQSSNLSIVNLCDAMVDQPCMAFSLYNMGKHALVGLTQSAALELAPYGIRVNGVAPGVSLLPVAMGEEEKDKWRRKVPLGRREASAEQIADAVIFLVSGSAQYITGSIIKVDGGLSLVHA
COc1ccc(cc1CCc1csc2c1[C@H](N)N=C(N2)N)OC
0.07
7.154902
COc1ccc(OC)c(CCc2csc3c2[C@H](N)N=C(N)N3)c1
0.415968
VLQDVFLDWAKKYGPVVRVNVFHKTSVIVTSPESVKKFLMSTKYNKDSKMYRALQTVFGERLFGQGLVSECNYERWHKQRRVIDLAFSRSSLVSLMETFNEKAEQLVEILEAKADGQTPVSMQDMLTYTAMDILAKAAFGMETSMLLGAQKPLSQAVKLMLEGITASRNTKRKQLREVRESIRFLRQVGRDWVQRRREALKRGEEVPADILTQILKAEEGAQDDEGLLDNFVTFFIAGHETSANHLAFTVMELSRQPEIVARLQAEVDEVIGSKRYLDFEDLGRLQYLSQVLKESLRLYPPAWGTFRLLEEETLIDGVRVPGNTPLLFSTYVMGRMDTYFEDPLTFNPDRFGPGAPKPRFTYFPFSLGHRSCIGQQFAQMEVKVVMAKLLQRLEFRLVPGQRFGLQEQATLKPLDPVLCTLRPR
Fc1ccc(c(c1)F)[C@]([C@H](c1ncncc1F)C)(Cn1cncn1)O
0.005
8.30103
C[C@@H](c1ncncc1F)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
1.150727
VLQDVFLDWAKKYGPVVRVNVFHKTSVIVTSPESVKKFLMSTKYNKDSKMYRALQTVFGERLFGQGLVSECNYERWHKQRRVIDLAFSRSSLVSLMETFNEKAEQLVEILEAKADGQTPVSMQDMLTYTAMDILAKAAFGMETSMLLGAQKPLSQAVKLMLEGITASRNTKRKQLREVRESIRFLRQVGRDWVQRRREALKRGEEVPADILTQILKAEEGAQDDEGLLDNFVTFFIAGHETSANHLAFTVMELSRQPEIVARLQAEVDEVIGSKRYLDFEDLGRLQYLSQVLKESLRLYPPAWGTFRLLEEETLIDGVRVPGNTPLLFSTYVMGRMDTYFEDPLTFNPDRFGPGAPKPRFTYFPFSLGHRSCIGQQFAQMEVKVVMAKLLQRLEFRLVPGQRFGLQEQATLKPLDPVLCTLRPR
Clc1ccccc1C(n1cncc1)(c1ccccc1)c1ccccc1
0.004
8.39794
Clc1ccccc1C(c1ccccc1)(c1ccccc1)n1ccnc1
1.212854
HMSYTWTGALITPCAAEESKLPINALSNSLLRHHNMVYATTSRSAGLRQKKVTFDRLQVLDDHYRDVLKEMKAKASTVKAKLLSVEEACKLTPPHSAKSKFGYGAKDVRNLSSKAVNHIHSVWKDLLEDTVTPIDTTIMAKNEVFCVQRKPARLIVFPDLGVRVCEKMALYDVVSTLPQVVMGSSYGFQYSPGQRVEFLVNTWKSKKNPMGFSYDTRCFDSTVTENDIRVEESIYQCCDLAPEARQAIKSLTERLYIGGPLTNSKGQNCGYRRCRASGVLTTSCGNTLTCYLKASAACRAAKLQDCTMLVNGDDLVVICESAGTQEDAASLRVFTEAMTRYSAPPGDPPQPEYDLELITSCSSNVSVAHDASGKRVYYLTRDPTTPLARAAWETARHTPVNSWLGNIIMYAPTLWARMILMTHFFSILLAQEQLEKALDCQIYGACYSIEPLDLPQIIERLHGLSAFSLHSYSPGEINRVASCLRKLGVPPLRVWRHRARSVRARLLSQGGRAATCGKYLFNWAVKTKLKLTPIPAASRLDLSGWFVAGYSGGDIYH
C[C@@H]1CC[C@H](CC1)c1ccccc1c1cc(sc1C(=O)O)c1ccccc1
2.181
5.661345
C[C@H]1CC[C@H](c2ccccc2-c2cc(-c3ccccc3)sc2C(=O)O)CC1
-0.54152
RTIGIIGAPFSKGQPRGGVEEGPTVLRKAGLLEKLKEQECDVKDYGDLPFADIPNDSPFQIVKNPRSVGKASEQLAGKVAEVKKNGRISLVLGGDHSLAIGSISGHARVHPDLGVIWVDAHTDINTPLTTTSGNLHGQPVSFLLKELKGKIPDVPGFSWVTPCISAKDIVYIGLRDVDPGEHYILKTLGIKYFSMTEVDRLGIGKVMEETLSYLLGRKKRPIHLSFDVDGLDPSFTPATGTPVVGGLTYREGLYITEEIYKTGLLSGLDIMEVNPSLGKTPEEVTRTVNTAVAITLACFGLAREGNHKPIDYL
N[C@H](C(=O)O)CCc1c[nH]c(n1)N
3,000
2.522879
Nc1nc(CC[C@H](N)C(=O)O)c[nH]1
-2.553524
SRTIGIIGAPFSKGQPRGGVEEGPTVLRKAGLLEKLKEQECDVKDYGDLPFADIPNDSPFQIVKNPRSVGKASEQLAGKVAEVKKNGRISLVLGGDHSLAIGSISGHARVHPDLGVIWVDAHTDINTPLTTTSGNLHGQPVSFLLKELKGKIPDVPGFSWVTPCISAKDIVYIGLRDVDPGEHYILKTLGIKYFSMTEVDRLGIGKVMEETLSYLLGRKKRPIHLSFDVDGLDPSFTPATGTPVVGGLTYREGLYITEEIYKTGLLSGLDIMEVNPSLGKTPEEVTRTVNTAVAITLACFGLAREGNHKPIDYLN
N[C@H](C(=O)O)CC1=NC(=NC1)N
300
3.522879
NC1=NCC(C[C@H](N)C(=O)O)=N1
-1.912445
TTTLAFRFQGGIIVAVDSRATAGNWVASQTVKKVIEINPFLLGTMAGGAADCQFWETWLGSQCRLHELREKERISVAAASKILSNLVYQYKGAGLSMGTMICGYTRKEGPTIYYVDSDGTRLKGDIFCVGSGQTFAYGVLDSNYKWDLSVEDALYLGKRSILAAAHRDAYSGGSVNLYHVTEDGWIYHGNHDVGELFWKVKEEEGSFNNVIG
Cc1ccc(cc1)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCc1ccccc1)N)CCc1ccccc1)CCc1ccccc1
0.0005
9.30103
Cc1ccc(CNC(=O)[C@H](CCc2ccccc2)NC(=O)[C@H](CCc2ccccc2)NC(=O)[C@@H](N)CCc2ccccc2)cc1
1.791806
TTTLAFRFQGGIIVAVDSRATAGNWVASQTVKKVIEINPFLLGTMAGGAADCQFWETWLGSQCRLHELREKERISVAAASKILSNLVYQYKGAGLSMGTMICGYTRKEGPTIYYVDSDGTRLKGDIFCVGSGQTFAYGVLDSNYKWDLSVEDALYLGKRSILAAAHRDAYSGGSVNLYHVTEDGWIYHGNHDVGELFWKVKEEEGSFNNVIG
O=C(C[C@@H](C(=O)N[C@H](C(=O)NCc1ccccc1C)Cc1ccncc1)NC(=O)C(=O)C1=C2CC=CC=C2N=C1)NCC(C)(C)C
0.0012
8.920818
Cc1ccccc1CNC(=O)[C@H](Cc1ccncc1)NC(=O)[C@H](CC(=O)NCC(C)(C)C)NC(=O)C(=O)C1=C2CC=CC=C2N=C1
1.54806
HWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK
O=N(=O)[C@@H]1C(=NCN=C1NCc1ccccc1)NCc1ccc(cc1)S(=O)(=O)N
0.1
7
NS(=O)(=O)c1ccc(CNC2=NCN=C(NCc3ccccc3)[C@@H]2[N+](=O)[O-])cc1
0.316664
NPSDFLSRVNNFSIIESTLREGEQFANAFFDTEKKIQIAKALDNFGVDYIELTSPVASEQSRQDCEAICKLGLKCKILTHIRCHMDDARVAVETGVDGVDVVIGTSMTYIIDSATEVINFVKSKGIEVRFSSEDSFRSDLVDLLSLYKAVDKIGVNRVGIADTVGCATPRQVYDLIRTLRGVVSCDIECHFHNDTGMAIANAYCALEAGATHIDTSILGIGERNGITPLGALLARMYVTDREYITHKYKLNQLRELENLVADAVEVQIPFNNYITGMCAFTHKAGIHAKAILANPSTYEILKPEDFGMSRYVHVGSRLTGWNAIKSRAEQLNLHLTDAQAKELTVRIKKLADVRTLAMDDVDRVLREYHA
NCCCC[C@@H](C(=O)O)N
3.56
5.44855
NCCCC[C@H](N)C(=O)O
-0.677938
GSVIDPSELTFVQEIGSGGLVHLGYWLNKDKVAIKTISEEDFIEEAEVMMKLSHPKLVQLYGVCLEQAPICLVFEFMEHGCLSDYLRTQRGLFAAETLLGMCLDVCEGMAYLEEASVIHRDLAARNCLVGENQVIKVSDFPVKWASPEVFSFSRYSSKSDVWSFGVLMWEVFSEGKIPYENRSNSEVVEDISTGFRLYKPRLASTHVYQIMNHCWKERPEDRPAFSRLLRQLAAIAASG
CCN(CCNC(=O)[C@H]1C(=NC(=C1C)/C=C/1\C(=O)Nc2c1cc(F)cc2)C)CC
0.021
7.677781
CCN(CC)CCNC(=O)[C@H]1C(C)=NC(/C=C2\C(=O)Nc3ccc(F)cc32)=C1C
0.751175