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SMILES
stringlengths 10
140
⌀ | Molecule Name
stringlengths 15
20
⌀ | Target Name
stringclasses 3
values | Type
stringclasses 2
values | label
float64 0
1
⌀ | LF_score
float64 -13.7
0
⌀ | GN_score
float64 -16.23
34.6
⌀ | DD_score
float64 -7.55
1.09
⌀ | RMSD_Energy
float64 -30.15
99
⌀ | __index_level_0__
int64 82.6k
194k
⌀ |
|---|---|---|---|---|---|---|---|---|---|
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH]nc(O)c2[C@@H]3c2ccnc3ccccc23)cc1OC
|
C18200582_decoy
|
MK14
|
Decoy
| 0
| -6.27087
| -5.35
| -2.17
| -3.103597
| 168,712
|
CC1CCC(NC(=O)[C@@]2(C)Cn3c(cc4sccc43)C(=O)N2CCC[NH+]2C[C@@H](C)C[C@H](C)C2)CC1
|
C37442806_decoy
|
MK14
|
Decoy
| 0
| -7.66285
| -5.04
| -3.97
| -3.829586
| 191,871
|
COc1cc([C@@H]2CC(O)=Nc3c2c(C)nn3-c2nc(C)cc(C)n2)ccc1OCC(N)=O
|
C09486157_decoy
|
MK14
|
Decoy
| 0
| -8.5183
| -5.42
| -1.2
| -4.447006
| 181,870
|
COc1cc(OC)c(CNc2ccc3cn[nH]c3c2)cc1Br
|
C08565632_decoy
|
MK14
|
Decoy
| 0
| -8.26835
| -4.11
| -2
| -3.491844
| 169,588
|
Cc1ccc(S(=O)(=O)O[C@@H]2CC[C@@]3(C)[C@@H](CC[C@@H]4[C@H]3CC[C@]3(C)C(=O)CC[C@@H]43)C2)cc1
|
C12659136_decoy
|
MK14
|
Decoy
| 0
| -8.36276
| -5.71
| -4.03
| -4.100362
| 172,290
|
Cc1nc(N[C@@H](C)CCc2ccccc2)c2sc3nc4c(cc3c2n1)COC(C)(C)C4
|
C01833070_decoy
|
MK14
|
Decoy
| 0
| -6.89894
| -7.43
| -1.91
| -3.949683
| 165,480
|
C1=C(CS/C(=N\C2CCCCC2)NC2CCCCC2)N2CCN=C2S1
|
CHEMBL452864_active
|
CXCR4
|
Active
| 1
| -9.07129
| -7.15
| -2.4
| -3.766489
| 82,604
|
CCC[C@@]1(C(=O)OCC)[NH2+][C@@H](c2ccccc2F)[C@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@@H]21
|
C12498158_decoy
|
MK14
|
Decoy
| 0
| -6.08485
| -6.08
| -2.32
| -4.352316
| 163,830
|
C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[NH+](C)C4CC[NH+](C)CC4)[C@H]3C=C12
|
C12659844_decoy
|
CXCR4
|
Decoy
| 0
| -9.6678
| -7.34
| -3.66
| -3.34605
| 83,594
|
CCC[NH+](CC(=O)Nc1ccc(F)c(F)c1F)Cc1nc([O-])c2ccc(Cl)cc2n1
|
C23777693_decoy
|
MK14
|
Decoy
| 0
| -6.61443
| -5.38
| -2.5
| -3.507773
| 178,397
|
O=[N+]([O-])c1ccc(NCCO)c([N-]S(=O)(=O)c2cc(Br)ccc2Br)c1
|
C26540641_decoy
|
MK14
|
Decoy
| 0
| -6.8278
| -2.37
| -2.38
| -2.482951
| 186,593
|
CC1=NC2=NC(NCCc3c[nH]c4ccccc34)=[NH+][C@H]([C@@H]3CC=CCC3)N2C([O-])=C1
|
C20344167_decoy
|
MK14
|
Decoy
| 0
| -6.5661
| -6.75
| -5.11
| -3.958734
| 190,006
|
Cc1ccsc1[C@H](c1sc2ncnn2c1[O-])N1CC[NH+](C)CC1
|
C41636430_decoy
|
MK14
|
Decoy
| 0
| -6.3736
| -5.14
| -1.29
| -2.761245
| 171,297
|
CCOC(=O)C1CC[NH+](CC(=O)Nc2oc3ccc(Cl)cc3c(=O)c2-c2ccccc2)CC1
|
C11691992_decoy
|
MK14
|
Decoy
| 0
| -9.67333
| -5.68
| -3.09
| -4.866284
| 164,824
|
C=CCNC(=O)NC(=O)[C@@H](C)[NH+]1CCC([NH+]2CCCC2)CC1
|
C51952849_decoy
|
CXCR4
|
Decoy
| 0
| -8.24594
| -7.8
| -1.58
| -7.661859
| 84,764
|
CCc1cccc2c1NC(=O)[C@]21[NH+]2CCC[C@@H]2[C@@H](C(=O)c2cccc(OC)c2)[C@]12C(=O)Nc1ccccc12
|
C35806896_decoy
|
MK14
|
Decoy
| 0
| -6.08237
| -5.46
| -3.08
| -3.101564
| 176,837
|
C[C@H](NC(=O)c1ccc(Br)o1)C12CC3CC(CC(C3)C1)C2
|
C05443997_decoy
|
MK14
|
Decoy
| 0
| -8.88576
| -5.47
| -1.19
| -3.599497
| 157,985
|
CCc1ccc2c(c1)/C(=N/c1ccc3nc(SC)sc3c1)C(=O)N2
|
C59392522_decoy
|
MK14
|
Decoy
| 0
| -6.33021
| -5.46
| -1.33
| -3.028462
| 188,817
|
COCCCN(Cc1cc(=O)n2cc(Cl)ccc2n1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
|
C22406557_decoy
|
MK14
|
Decoy
| 0
| -7.25622
| -6.12
| -3.71
| -3.898809
| 191,293
|
CCn1/c(=N/C(=O)c2ccn(C)n2)sc2cccc(Br)c21
|
C13668131_decoy
|
MK14
|
Decoy
| 0
| -8.12789
| -4.33
| -1.51
| -3.782896
| 188,434
|
COc1cc(C[NH2+]CC2CC[NH2+]CC2)cc(Cl)c1OCc1ccc(Cl)cc1Cl
|
C40719348_decoy
|
MK14
|
Decoy
| 0
| -8.01004
| -4.65
| -1.31
| -4.748346
| 158,144
|
COC(=O)c1ccoc1CN(CCC1=CCCCC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
|
C25152848_decoy
|
MK14
|
Decoy
| 0
| -6.19561
| -6.39
| -1.08
| -3.700272
| 182,100
|
CC(C)(C)CC(C)(C)NC(=O)[C@@H](c1ccco1)N(C(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)C(C)(C)C
|
C36579528_decoy
|
MK14
|
Decoy
| 0
| -5.78564
| -4.18
| -3.17
| -3.036338
| 165,009
|
CCOc1cccc2c1O[C@@]1(C)C[C@@H]2NC(=S)N1c1ccc(CC)cc1
|
C02963397_decoy
|
MK14
|
Decoy
| 0
| -5.89127
| -4.35
| -1.47
| -2.729794
| 158,872
|
O=S(=O)(c1cccc(S(=O)(=O)N2CCCC2)c1)c1cccc(S(=O)(=O)N2CCCC2)c1
|
C01230530_decoy
|
MK14
|
Decoy
| 0
| -8.90826
| -5.42
| -5.13
| -4.321155
| 189,354
|
CN(C[C@@H](CC[NH+]1CC[C@@H]2[C@H](CCN2C(=O)OC(C)(C)C)C1)c1ccccc1)S(=O)(=O)c1ccccc1
|
C38152417_decoy
|
WEE1
|
Decoy
| 0
| -8.94011
| -7.83
| -3.52
| -7.769799
| 111,980
|
CC1(C)CNC(NN=C(/C=C/c2ccc(C(F)(F)F)cc2)/C=C/c2ccc(C(F)(F)F)cc2)=[NH+]C1
|
C08655619_decoy
|
MK14
|
Decoy
| 0
| -9.18578
| -5.84
| -2.59
| -4.817912
| 172,523
|
O=C(NCCc1ccc(Cl)cc1)[C@@H]1CSC[C@H](c2ccc(Cl)cc2)[NH2+]1
|
C44164205_decoy
|
MK14
|
Decoy
| 0
| -8.50015
| -4.82
| -1.09
| -3.916976
| 169,107
|
C=C1N=C([O-])[C@@H](c2ccccc2)[C@@H](C)[NH+]1CCc1c[nH]c2ccc(OC)cc12
|
C39232743_decoy
|
MK14
|
Decoy
| 0
| -6.36802
| -5.01
| -1.35
| -3.167379
| 169,599
|
C[NH+](C)[C@@H](CNC(=O)NNC(=O)Cc1ccc(Cl)cc1)c1ccsc1
|
C46347485_decoy
|
CXCR4
|
Decoy
| 0
| -9.30201
| -8.26
| -1.94
| -4.613761
| 84,354
|
O=C(Nc1ccccc1SC(F)(F)F)N1CCN(c2cccc[nH+]2)CC1
|
C47863184_decoy
|
MK14
|
Decoy
| 0
| -7.67427
| -6.77
| -3.32
| -3.566859
| 167,257
|
CCC(C)(C)[C@H]1CCc2c(sc3c2C(O)=N[C@@H](c2cccc(C)c2O)N3)C1
|
C04553445_decoy
|
WEE1
|
Decoy
| 0
| -7.93644
| -7.52
| -0.79
| -6.148126
| 114,799
|
Cc1ccc(-c2nnc3n2N=C(c2ccc(OC(F)F)cc2)CS3)cc1
|
C01432470_decoy
|
MK14
|
Decoy
| 0
| -8.14054
| -7.48
| -3.12
| -3.646474
| 187,524
|
O=[P@@]1(Cc2ccccc2)N[NH+]2C[C@@H]3C=C(Br)C(Cc4ccccc4)=C[C@H]3C[C@H]2CO1
|
C39466500_decoy
|
MK14
|
Decoy
| 0
| -8.64272
| -5.44
| -1.41
| -4.613489
| 172,902
|
CCCOc1ccc(-c2n[nH]c3c2[C@@H](c2ccc(Br)cc2)C(C#N)=C(N)O3)cc1
|
C09242496_decoy
|
WEE1
|
Decoy
| 0
| -8.9417
| -5.48
| 0.25
| -5.879906
| 114,485
|
O=C(CCSc1nc2ccccc2c2ncnn12)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1
|
C48229488_decoy
|
MK14
|
Decoy
| 0
| -7.60709
| -8.23
| -3.32
| -5.734071
| 184,564
|
COc1ccc(-c2nc3n(c(=[NH2+])c2C#N)NC(=[NH2+])/C3=N\Nc2ccc3c(c2)OCO3)cc1
|
C17173069_decoy
|
CXCR4
|
Decoy
| 0
| -10.5343
| -7.5
| -2.98
| -6.851302
| 83,258
|
Nc1c(-c2nnc(SCC(=O)Nc3ccccc3)n2-c2ccccc2)sc2ncccc12
|
C64793880_decoy
|
MK14
|
Decoy
| 0
| -8.31401
| -8.8
| -2.06
| -8.06632
| 168,920
|
O=C(Nn1c(=S)[nH]c2sc(-c3ccccc3)cc2c1=O)c1ccc(Br)o1
|
C19646858_decoy
|
MK14
|
Decoy
| 0
| -8.21573
| -5
| -1.39
| -4.191362
| 192,538
|
CCC(C)(C)n1nnnc1[C@@H](c1cc2cc(OC)ccc2[nH]c1=O)[NH+](Cc1cccs1)C[C@@H]1CCCO1
|
C06149188_decoy
|
MK14
|
Decoy
| 0
| -7.32585
| -4.49
| -4.12
| -4.376011
| 164,872
|
O=C(Oc1ccc(I)cc1)c1ccc([N+](=O)[O-])cc1
|
C01509549_decoy
|
MK14
|
Decoy
| 0
| -6.3101
| -4.53
| -1.12
| -3.217951
| 187,530
|
O=c1[nH]c(C[NH+]2CCN(Cc3ccc4c(c3)OCO4)CC2)nc2sc3c(c12)CCC3
|
C22801539_decoy
|
MK14
|
Decoy
| 0
| -10.0216
| -8.61
| -2.9
| -7.297314
| 171,504
|
CCc1ccc2c(c1)=C[C@@H]([C@H]([C@@H]1N=NNN1C(C)(C)C)[NH+]1CCN(c3ccccc3F)CC1)C(=O)[NH+]=2
|
C39710450_decoy
|
MK14
|
Decoy
| 0
| -5.80476
| -4.82
| -1.85
| -2.964157
| 167,395
|
Cc1cc(NS(=O)(=O)c2ccc(-c3ccc(=O)[nH]n3)s2)ccc1Br
|
C20574743_decoy
|
MK14
|
Decoy
| 0
| -8.28908
| -4.57
| -1.9
| -3.567342
| 177,149
|
C[C@@H]1CCc2c(sc(NC(=O)c3ccccc3C(F)(F)F)c2C(N)=O)C1
|
C14250121_decoy
|
MK14
|
Decoy
| 0
| -9.22232
| -8.32
| -4.88
| -4.563518
| 165,879
|
CCOc1cc(C[NH2+]CCSc2nnnn2C)cc(Cl)c1OCc1ccc(Cl)cc1Cl
|
C16688577_decoy
|
MK14
|
Decoy
| 0
| -10.5808
| -4.63
| -5.04
| -4.023609
| 161,935
|
O=C(N/N=C/c1c[nH]c2ccccc12)c1cc(C23CC4CC(CC(C4)C2)C3)n[nH]1
|
C05033447_decoy
|
WEE1
|
Decoy
| 0
| -8.67944
| -9.24
| -1.52
| -7.672444
| 114,757
|
NC(=O)CSC1=Nc2ccccc2C2=N[C@@H](CC3=c4ccccc4=[NH+]C3)C(=O)N12
|
C63707979_decoy
|
MK14
|
Decoy
| 0
| -7.53153
| -6.54
| -1.9
| -4.944794
| 189,011
|
NS(=O)(=O)c1ccc(CCNc2ncnc3sc4c(c23)CCCC4)cc1
|
C03290694_decoy
|
MK14
|
Decoy
| 0
| -7.60689
| -5.21
| -4.05
| -4.621271
| 158,424
|
Oc1ccc(CNc2cccc(I)c2)cc1O
|
C20479141_decoy
|
MK14
|
Decoy
| 0
| -8.30757
| -4.49
| -0.39
| -3.628534
| 172,334
|
Cc1ccc(C)c(OCC(=O)N/N=C/c2cc(Cl)cc(Cl)c2O)c1
|
C06029048_decoy
|
MK14
|
Decoy
| 0
| -9.47145
| -7.05
| -1.74
| -5.666237
| 186,888
|
CCN(C)S(=O)(=O)c1c(Cl)cc(C#CC[NH3+])cc1Cl
|
C37581960_decoy
|
MK14
|
Decoy
| 0
| -8.17149
| -3.74
| -2.72
| -2.572062
| 158,788
|
Nn1c(SCC(=O)Nc2ccccc2Br)nnc1-c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
|
C59046330_decoy
|
MK14
|
Decoy
| 0
| -6.99464
| -5.53
| -0.72
| -4.288056
| 191,316
|
COCc1nc(N2CCc3c(sc(N)c3C#N)C2)c2c(-c3ccccc3)csc2n1
|
C60277629_decoy
|
MK14
|
Decoy
| 0
| -8.96173
| -5.17
| -1.35
| -3.911774
| 174,463
|
CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@@H](C(=O)n2nnc4ccccc42)N2c4ccccc4C=C[C@H]32)cc1
|
C08738587_decoy
|
MK14
|
Decoy
| 0
| -8.22322
| -5.96
| -2.65
| -4.221183
| 189,220
|
COc1ccc([C@H]2NCCC3=c4cc(OCc5ccccc5)ccc4=[NH+][C@H]32)cc1COc1c(C)cccc1C
|
C63349897_decoy
|
WEE1
|
Decoy
| 0
| -9.6557
| -6.92
| -3.35
| -6.205989
| 116,550
|
C[NH+]1CCN(C(=O)CN2c3ccccc3NC3=C(C(=O)CC(C)(C)C3)[C@@H]2c2ccc(Cl)cc2)CC1
|
C09483347_decoy
|
MK14
|
Decoy
| 0
| -6.6159
| -5.28
| -1.93
| -3.178595
| 173,128
|
O=C1/C(=C/c2ccccc2O)S/C(=N/N=C/c2ccccc2O)N1c1ccc(O)cc1
|
C15932097_decoy
|
MK14
|
Decoy
| 0
| -10.6354
| -7.44
| -2.68
| -6.137023
| 168,846
|
CC[C@@H](C)[C@H]1[NH2+]C2(CCN(S(=O)(=O)c3cccc4cccnc34)CC2)N(CCCOC)C1=O
|
C36028158_decoy
|
MK14
|
Decoy
| 0
| -5.87602
| -4.78
| -2.73
| -3.242278
| 183,163
|
Cc1cc2nc[nH]c2c(NC(=O)CC23CC4CC(CC(C4)C2)C3)c1C
|
C45221965_decoy
|
MK14
|
Decoy
| 0
| -8.58084
| -5.42
| -1.7
| -4.437892
| 187,460
|
CCc1cccc2c1NC(=O)[C@]21[C@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]2[C@H]2CCC[NH+]21
|
C35855242_decoy
|
MK14
|
Decoy
| 0
| -8.16878
| -4.79
| -1.36
| -2.947638
| 192,405
|
O=C(NCCCC(=O)N1CCN(c2cccc(Cl)c2)CC1)[C@H]1C=c2ccccc2=[NH+]1
|
C63282028_decoy
|
MK14
|
Decoy
| 0
| -6.8439
| -4.8
| -1.83
| -3.355701
| 190,608
|
CCn1c(=O)n(-c2ccccc2)c(=O)c2c3c(sc21)CO[C@](C)(CC)C3
|
C04791733_decoy
|
MK14
|
Decoy
| 0
| -7.25961
| -4.75
| -1.13
| -3.052071
| 191,373
|
CCOc1ccc2nc(N(CCC[NH+](C)C)C(=O)CCCS(=O)(=O)c3ccc(OC)cc3)sc2c1
|
C36718315_decoy
|
MK14
|
Decoy
| 0
| -9.2094
| -5.73
| -3.06
| -5.577304
| 181,445
|
CC1(C)C[C@@H]2C[C@@](C)(C[NH+]2CN2C(=O)/C(=N\NC(=O)c3ccc(C(C)(C)C)cc3)c3ccccc32)C1
|
C39939200_decoy
|
MK14
|
Decoy
| 0
| -9.16091
| -5.66
| -2.13
| -4.18991
| 191,801
|
CC[NH+]1CCN(CC[NH2+]Cc2cn(C)nc2-c2ccncc2)CC1
|
C67187698_decoy
|
CXCR4
|
Decoy
| 0
| -8.90428
| -7.61
| -1.76
| -11.465889
| 85,035
|
C[NH2+][C@H](c1ccc(Cl)s1)c1cc2c(cc1Cl)OCCCO2
|
C51171570_decoy
|
MK14
|
Decoy
| 0
| -8.64011
| -7.02
| -1.45
| -10.29994
| 165,958
|
CC[C@H](C)NC(=O)[C@@H](NC(=O)c1ccc2c(c1)OCO2)C1CCN(C(=O)c2ccc3c(c2)OCO3)CC1
|
C36211566_decoy
|
WEE1
|
Decoy
| 0
| -8.91253
| -10.41
| -4.14
| -8.288929
| 114,243
|
COC(=O)[C@H]1[NH+]=c2ccc(Cl)cc2=C1NC(=O)c1cc(C)c(C)cc1C
|
C38612383_decoy
|
MK14
|
Decoy
| 0
| -7.33455
| -6.95
| -2.16
| -4.183925
| 164,588
|
CCO[C@H]1C[NH+]([C@@H](CNSC)c2ccc(Cc3ccccc3)cc2)CCN1
|
C39531386_decoy
|
MK14
|
Decoy
| 0
| -8.01577
| -4.03
| -4.06
| -3.723651
| 168,491
|
O=C(CN1CCSc2ccccc21)N[C@@H]1CCCCNC1=O
|
C51320145_decoy
|
MK14
|
Decoy
| 0
| -7.71324
| -4.7
| -1.04
| -3.469394
| 171,604
|
CCCCCCC(=O)N1C[C@H](C(=O)NC[C@@H](C)Oc2ccc(C)cc2)C2(CC[NH2+]CC2)C1
|
C39666152_decoy
|
WEE1
|
Decoy
| 0
| -8.80939
| -7.31
| -3.94
| -6.354139
| 115,734
|
CCCOc1nc(Oc2ccc(Br)cc2Cl)ccc1N
|
C37077402_decoy
|
MK14
|
Decoy
| 0
| -8.38715
| -4.17
| -0.05
| -3.768734
| 181,003
|
CCc1cccc(CC)c1NS(=O)(=O)c1ccc(N)[nH+]c1
|
C50632976_decoy
|
MK14
|
Decoy
| 0
| -10.0569
| -6.51
| -3.18
| -4.990113
| 167,557
|
O=C(CCNC(=O)c1n[nH]c2ccccc12)NC[C@]1(O)CCCc2ccccc21
|
C66929391_decoy
|
MK14
|
Decoy
| 0
| -8.06871
| -5.48
| -2.12
| -3.981116
| 180,165
|
C[C@@H]1C[NH+]=C(c2ccc(NC(=O)Nc3ccc(NC(=O)c4ccc(C5=[NH+]C[C@H](C)N5)cc4)cc3)cc2)N1
|
C17353362_decoy
|
CXCR4
|
Decoy
| 0
| -8.78027
| -6.68
| -2.24
| -4.602921
| 82,693
|
COc1ccc(C(=O)N[C@H](c2ccccc2)C2[NH+]=c3ccccc3=[NH+]2)cc1OC
|
C63478222_decoy
|
CXCR4
|
Decoy
| 0
| -8.15337
| -7.73
| -1.54
| -7.237501
| 85,562
|
O=C(N/N=C/c1cccc(OC(=O)c2cccc(F)c2)c1)/C(=C\c1cccs1)NC(=O)c1ccccc1
|
C08861164_decoy
|
MK14
|
Decoy
| 0
| -9.98033
| -5.92
| -1.75
| -4.946172
| 162,523
|
Cc1c(C(=O)NC2CC[NH+](Cc3ccccc3)CC2)sc2[nH]cnc(=O)c12
|
C33073362_decoy
|
MK14
|
Decoy
| 0
| -8.56966
| -5.14
| -1.25
| -4.923821
| 191,034
|
CCN1C[C@@H](C(=O)N[C@@H](C)C(=O)NCCc2c[nH]c3ccc(OC)cc23)C(=O)c2cc3c(cc21)OCO3
|
C39041405_decoy
|
MK14
|
Decoy
| 0
| -7.58053
| -7.29
| -2.27
| -4.642731
| 191,303
|
CC(=O)Oc1ccc(N2C(=O)[C@H]3[C@H](ON(c4ccc(Cl)cc4)[C@H]3c3cc[nH+]cc3)C2=O)cc1
|
C11582553_decoy
|
MK14
|
Decoy
| 0
| -6.77324
| -4.54
| -3.73
| -3.147486
| 166,864
|
COc1ccc([C@H](NC(=O)CN2C(=O)N[C@@]3(CCc4ccccc43)C2=O)C(C)C)cc1
|
C45630265_decoy
|
MK14
|
Decoy
| 0
| -7.55498
| -6.08
| -3.98
| -5.490788
| 175,901
|
CCn1ncc(/C=C2/C[C@H]3[C@H]4CC[C@@H]5CCCC[C@]5(C)[C@@H]4CC[C@]3(C)C2=O)c1C
|
C04178725_decoy
|
MK14
|
Decoy
| 0
| -8.404
| -4.88
| -1.8
| -3.856803
| 173,925
|
CC(C)(C)[C@H]1CCc2sc(C(=O)N3CCC[C@H](c4nnc5n4CCCCC5)C3)cc2C1
|
C58648413_decoy
|
MK14
|
Decoy
| 0
| -8.15988
| -5.47
| -3.09
| -3.559161
| 185,066
|
CCOC(=O)c1c(NC(=O)C(c2ccccc2)c2ccccc2)sc2c1CC[C@@H](C)C2
|
C02737440_decoy
|
MK14
|
Decoy
| 0
| -9.34908
| -6.88
| -2.09
| -5.005986
| 185,628
|
Cc1ccc(C)c(N[C@@H]2c3cccc4cccc(c34)[C@@H]2NS(=O)(=O)c2ccccc2)c1
|
C39856917_decoy
|
MK14
|
Decoy
| 0
| -6.28823
| -8.47
| -2.97
| -4.166351
| 166,108
|
CC[NH+](CC)C1CCN(C(=O)c2sc(S(N)(=O)=O)cc2C)CC1
|
C66395275_decoy
|
WEE1
|
Decoy
| 0
| -8.99275
| -6.91
| -2.06
| -9.604855
| 112,244
|
Cc1ccc(NC(=O)c2cc3ccc(O)cc3o/c2=[NH+]\c2cc(F)ccc2F)nc1
|
C67294318_decoy
|
MK14
|
Decoy
| 0
| -6.75287
| -7.19
| -1.28
| -4.417271
| 171,968
|
N#CC1=C(N)OC2=NN=C(CSc3ccccc3)[C@H]2[C@@H]1Cc1ccccc1
|
C00804029_decoy
|
MK14
|
Decoy
| 0
| -6.28855
| -4.39
| -0.48
| -3.134273
| 178,868
|
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH]nc(O)c2[C@H]3c2cc(Cl)ccc2O)cc1OC
|
C18197750_decoy
|
MK14
|
Decoy
| 0
| -8.16629
| -4.97
| -1.14
| -3.558036
| 176,586
|
Cc1ccc(C)c(C(=O)N2CCC[C@@H](Cn3cc(C(C)(C)[NH3+])nn3)C2)c1
|
C48196064_decoy
|
MK14
|
Decoy
| 0
| -7.34102
| -8.74
| -2.3
| -5.676649
| 168,391
|
O=S1(=O)CC[C@H]([NH2+][C@H]2CCOc3c(Cl)cc(Cl)cc32)C1
|
C37188023_decoy
|
MK14
|
Decoy
| 0
| -6.81063
| -4.61
| -0.47
| -2.914929
| 171,437
|
COc1c(F)cc(NC(=O)C[C@H](C)NC(=O)C2CCCCC2)cc1F
|
C66331263_decoy
|
MK14
|
Decoy
| 0
| -7.44096
| -6.54
| -2.21
| -4.344858
| 187,016
|
NCc1cc(N2CCN(c3ccc(Cl)cc3)CC2)cc[nH+]1
|
C51396566_decoy
|
MK14
|
Decoy
| 0
| -8.48982
| -4.49
| -1.46
| -3.589494
| 158,214
|
CC(C)[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)Nc1cccc(S(=O)(=O)NC2CC2)c1
|
C26062032_decoy
|
WEE1
|
Decoy
| 0
| -9.90059
| -9.35
| -4.42
| -6.100546
| 114,580
|
C[C@H]1Oc2cc(OC(=O)[C@H](N)CC3=c4ccccc4=[NH+]C3)ccc2C(=O)[C@@H]1c1ccc2c(c1)OCCCO2
|
C64428108_decoy
|
MK14
|
Decoy
| 0
| -8.25943
| -7.94
| -2.56
| -4.359498
| 179,969
|
CCCOc1ccccc1C(=O)NNC(=S)NC(=O)CCCOc1ccc(Cl)cc1Cl
|
C14026368_decoy
|
MK14
|
Decoy
| 0
| -8.17532
| -5.98
| -1.73
| -4.442176
| 179,630
|
O[C@@H](C[NH+]1CCC(O)(c2ccccc2F)CC1)c1ccc(Cl)c(Cl)c1
|
C12292330_decoy
|
MK14
|
Decoy
| 0
| -7.44638
| -5.09
| -0.95
| -3.499204
| 169,773
|
CC(C)OC(=O)c1sc2[nH+]c(N3CCCCC3)c3c(c2c1N)CC(C)(C)OC3
|
C04825570_decoy
|
MK14
|
Decoy
| 0
| -9.67003
| -5.64
| -3.78
| -4.337602
| 171,926
|
Cc1csc2c(NCc3ccc[nH+]c3N3CCC[C@@H](O)C3)ncnc12
|
C67561117_decoy
|
MK14
|
Decoy
| 0
| -8.39677
| -6.18
| -2.31
| -3.95906
| 168,420
|
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