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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
⌀ |
|---|---|---|---|---|---|---|---|---|---|
O=C(NCc1ccc(F)cc1)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[NH+](Cc3ccc(F)cc3)C[C@H]12
|
C35894805_decoy
|
MK14
|
Decoy
| 0
| -5.6317
| -5.38
| -2.03
| -3.035493
| 173,146
|
Clc1cnc(NC[C@H]2Cc3ccccc3O2)c(Cl)c1
|
C37986026_decoy
|
MK14
|
Decoy
| 0
| -7.66252
| -7.25
| -1.33
| -6.977683
| 185,843
|
CC(=O)c1ccc(NC(=O)CSC2=[NH+]C3(CCCCC3)NN2c2ccccc2)cc1
|
C59564912_decoy
|
MK14
|
Decoy
| 0
| -7.25631
| -5.05
| -3.84
| -3.556745
| 169,009
|
C[C@H](CCc1ccccc1)NC(=O)c1cccc(N2C(=O)N3CCC4=c5ccccc5=[NH+][C@@H]4[C@@]3(C)C2=O)c1
|
C63362502_decoy
|
MK14
|
Decoy
| 0
| -7.14348
| -5.55
| -3.08
| -4.096612
| 161,962
|
Cc1cc(O)oc2cc(=[NH+]C(=O)c3cccnc3SCc3c(C)noc3C)ccc1-2
|
C32531429_decoy
|
MK14
|
Decoy
| 0
| -6.0527
| -5.48
| -3.88
| -4.068345
| 182,397
|
CCn1c2ccccc2c2cc(C[NH2+]CCNc3ccc([N+](=O)[O-])cc3Cl)ccc21
|
C06871184_decoy
|
MK14
|
Decoy
| 0
| -6.98219
| -5.17
| -3.14
| -4.065122
| 168,733
|
N#CC(=C\c1cn(-c2ccccc2)nc1-c1cccs1)/C([O-])=N/c1cc2c(cc1[N+](=O)[O-])OCCO2
|
C09631028_decoy
|
WEE1
|
Decoy
| 0
| -8.77755
| -6.4
| -0.81
| -5.538415
| 111,898
|
CCON(C(=O)[C@@H]1CC(S(=O)(=O)c2ccccc2)=C2Nc3ccccc3C[NH+]21)S(=O)(=O)C(C)C
|
C39546043_decoy
|
MK14
|
Decoy
| 0
| -7.1686
| -4.56
| -1.94
| -3.512762
| 193,203
|
C[C@H](NC(=O)[C@@H](C)OC(=O)c1ccc(C#N)cc1)c1ccc(F)cc1
|
C06638313_decoy
|
CXCR4
|
Decoy
| 0
| -7.60167
| -8.99
| -1.3
| -8.693492
| 84,394
|
CC(=O)Nc1ccc(NC(=O)[C@H](C)Sc2nc3sc4c(c3c(=O)n2C2CCCC2)CCCC4)cc1
|
C03220312_decoy
|
WEE1
|
Decoy
| 0
| -8.07602
| -9.25
| -3.39
| -8.393134
| 111,561
|
C[C@@H](NC(=O)N1CCC(NC(=O)CC2CCCCC2)CC1)c1nncn1C
|
C66926712_decoy
|
WEE1
|
Decoy
| 0
| -8.157
| -6.97
| -2.52
| -4.635986
| 112,296
|
C[NH2+][C@@H](c1ccc(OC)cc1Br)[C@H]1COCCO1
|
C55300940_decoy
|
MK14
|
Decoy
| 0
| -5.10106
| -4.39
| -1.6
| -2.449863
| 171,463
|
C[C@H]1CCCCN1S(=O)(=O)N1CCCC[C@@H]1c1nc2ccccc2s1
|
C27962378_decoy
|
MK14
|
Decoy
| 0
| -9.09878
| -7.26
| -3.1
| -7.53953
| 191,389
|
O=C(CC1=c2ccccc2=[NH+]C1)N1CCC[C@@H]([C@H]2[NH+]=C(c3ccc(Cl)cc3)NO2)C1
|
C64128616_decoy
|
CXCR4
|
Decoy
| 0
| -9.08021
| -10.62
| -0.97
| -4.157729
| 85,228
|
Cc1[nH+]n(C)c(N(C)Cc2ccccc2Br)c1N
|
C42441031_decoy
|
MK14
|
Decoy
| 0
| -5.86952
| -5.21
| -1.89
| -2.919024
| 158,846
|
Cn1/c(=N/NC(=O)CNS(=O)(=O)c2cccs2)sc2ccccc21
|
C32978287_decoy
|
MK14
|
Decoy
| 0
| -8.30582
| -4.77
| -3.58
| -4.210495
| 182,241
|
Cc1ccccc1CC(=O)N1CCN(c2ccc(NC(=O)NC34CC5CC(CC(C5)C3)C4)cc2)CC1
|
C35338193_decoy
|
WEE1
|
Decoy
| 0
| -9.66566
| -10.53
| -4.92
| -5.638094
| 116,822
|
COc1ccc(CC[C@H](C)NC(=O)[C@H]2CN(C(=O)c3ccc(OC)cc3OC)CC23CC[NH2+]CC3)cc1
|
C39675252_decoy
|
WEE1
|
Decoy
| 0
| -8.80257
| -8.59
| -3.28
| -8.445683
| 111,287
|
Cc1nc(C)c([C@H](C)[NH2+]Cc2ccc(Br)cc2)s1
|
C40445931_decoy
|
MK14
|
Decoy
| 0
| -8.09919
| -6.33
| -0.82
| -8.25203
| 171,139
|
COc1ccc2cc3n(c2c1)C[C@@](C)(C(=O)NC1CCCCC1)N(c1ccc2c(c1)OCO2)C3=O
|
C21856102_decoy
|
MK14
|
Decoy
| 0
| -7.01798
| -6.36
| -0.64
| -4.697915
| 168,248
|
CCSc1ccc(CC(=O)Nc2nnc(-c3ccsc3)o2)cc1
|
C49449231_decoy
|
CXCR4
|
Decoy
| 0
| -9.43222
| -7.41
| -1.61
| -11.068592
| 84,420
|
Cc1ccc([C@H](O)CNC(=O)CCC(=O)O[C@@H]2CC[C@@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@@H]4CC[C@@]32C)cn1
|
C12660463_decoy
|
WEE1
|
Decoy
| 0
| -9.05062
| -8.68
| -3.04
| -9.750967
| 114,018
|
O=C(NCCc1c[nH]c[nH+]1)c1ccc2c(c1)N[C@H](c1ccc(C(F)(F)F)cc1)O2
|
C53654629_decoy
|
MK14
|
Decoy
| 0
| -8.49536
| -5.97
| -1.46
| -4.629963
| 167,657
|
C[C@H](C(=O)Nc1cc(Cl)ccc1N)[NH+](C)Cc1ccsc1
|
C35718416_decoy
|
CXCR4
|
Decoy
| 0
| -9.2431
| -7.48
| -1.38
| -7.86725
| 84,542
|
COc1ccc(NS(=O)(=O)c2ccc3[nH]c(COc4ccc5ccccc5c4)nc3c2)cc1
|
C06181566_decoy
|
MK14
|
Decoy
| 0
| -9.65449
| -6.13
| -2.38
| -4.748964
| 183,197
|
CC[NH+]1CCC([C@@H](C)[NH2+]CCC[NH+]2CCC(C)CC2)CC1
|
C37221319_decoy
|
CXCR4
|
Decoy
| 0
| -8.19048
| -6.3
| -2.24
| -7.255236
| 83,737
|
O=C([C@H](Cc1ccccc1)N1C(=O)[C@H]2CCCC[C@@H]2C1=O)N1c2ccccc2Sc2ccccc21
|
C18122317_decoy
|
MK14
|
Decoy
| 0
| -4.92443
| -5.12
| -3.72
| -2.687393
| 174,805
|
Cc1ccc(C2=NN(C(=[NH2+])S[C@@H]3CC(=O)N(c4cccc(C)c4)C3=O)[C@@H](c3ccc(Cl)cc3)C2)cc1
|
C18180816_decoy
|
WEE1
|
Decoy
| 0
| -9.21719
| -8.18
| -3.94
| -6.846968
| 112,092
|
Cc1cc(Sc2cc(N)cc(S(N)(=O)=O)c2)n(C)n1
|
C52308422_decoy
|
WEE1
|
Decoy
| 0
| -8.68684
| -6.99
| -0.47
| -7.881078
| 112,490
|
O=C(N[C@@H]1CCC[C@H]1OCc1ccccc1)[C@@H]1CN(C(=O)[C@@H]2COc3ccccc3O2)CC12CC[NH2+]CC2
|
C39609096_decoy
|
WEE1
|
Decoy
| 0
| -9.54618
| -5.79
| -2.27
| -5.713799
| 111,267
|
COc1cc(Cl)c(C)cc1-n1nnc(C#N)c1C(F)(F)F
|
C62242135_decoy
|
MK14
|
Decoy
| 0
| -4.73749
| -4.79
| -1.96
| -2.514497
| 188,519
|
CC(=O)Nc1ccc(S(=O)(=O)N2C[C@@H]3C[C@H](C2)c2ccc(-c4ccco4)c(=O)n2C3)cc1
|
C04237184_decoy
|
MK14
|
Decoy
| 0
| -6.86114
| -8.2
| -3.57
| -4.445528
| 163,873
|
CCC[C@@H](O)C[NH+](Cc1ccco1)Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(F)c1
|
C36306991_decoy
|
MK14
|
Decoy
| 0
| -5.71716
| -4.51
| -1.99
| -3.174703
| 188,952
|
C=CCN1C(=O)c2[nH]nc(-c3c(C)cc(C)cc3O)c2[C@@H]1c1ccc(OCc2ccccc2)c(OCC)c1
|
C38705890_decoy
|
MK14
|
Decoy
| 0
| -6.64678
| -5.56
| -2.9
| -3.66742
| 186,967
|
C[C@H](Oc1ccc(Br)cc1C[C@@H](C)[NH3+])C(=O)NC(C)(C)C
|
C37725293_decoy
|
CXCR4
|
Decoy
| 0
| -7.82502
| -6.53
| -2.17
| -3.585648
| 84,552
|
Cc1ccc2nc(N3C(=O)C([O-])=C(C(=O)c4ccncc4)[C@@H]3c3ccc(Br)cc3)sc2c1
|
C33599952_decoy
|
WEE1
|
Decoy
| 0
| -9.24
| -9.52
| -2.15
| -11.433214
| 111,868
|
C[C@H]1CCCC[NH+]1CCCNC(=O)Cc1csc(NC(=O)CN(C(=O)c2ccc(F)cc2)C2CC2)n1
|
C35416146_decoy
|
MK14
|
Decoy
| 0
| -7.43985
| -5.37
| -3.6
| -4.033735
| 182,846
|
C[C@]1(NNC(=O)NCc2ccccc2C[NH+]2CCCC2)CCS(=O)(=O)C1
|
C45192068_decoy
|
MK14
|
Decoy
| 0
| -6.17684
| -5.04
| -4.66
| -3.274029
| 169,951
|
CC[C@@H]([NH3+])[C@H](Sc1nc2ccccc2[nH]1)c1ccc(C)o1
|
C43367278_decoy
|
MK14
|
Decoy
| 0
| -6.42758
| -4.26
| -2.02
| -3.053653
| 159,191
|
CC[NH+]1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N(CC(C)C)CC(C)C)cc3)c2C(=O)NC)C1
|
C08920490_decoy
|
WEE1
|
Decoy
| 0
| -11.2634
| -9.52
| -3.84
| -11.360005
| 111,206
|
O=C([O-])c1cc(NC23CC4CC(CC(C4)C2)C3)cc[nH+]1
|
C37323921_decoy
|
MK14
|
Decoy
| 0
| -6.77286
| -5.31
| -0.86
| -3.791037
| 176,490
|
CCc1nc(N2CCN(C(=S)Nc3ccccc3)CC2)c2c3c(sc2n1)C[C@H](C(C)(C)C)CC3
|
C12638488_decoy
|
MK14
|
Decoy
| 0
| -8.81432
| -4.92
| -2.98
| -4.455922
| 179,437
|
CC(C)c1ccc(S(=O)(=O)N2CCC3(CC2)NCC[NH+]=C3NCc2ccc3c(c2)OCO3)cc1
|
C65074841_decoy
|
WEE1
|
Decoy
| 0
| -9.53421
| -8.11
| -2.21
| -9.425046
| 114,952
|
O=C(CCCC[C@@H]1SC[C@H]2NC(=O)N[C@@H]12)NCCc1cn2ccccc2[nH+]1
|
C67142606_decoy
|
MK14
|
Decoy
| 0
| -7.14869
| -4.74
| -1.97
| -3.44254
| 189,066
|
COc1cc2c(cc1OC)C[NH+](Cc1cccc(O[C@H](C)CNC(=O)c3cc4ncccn4n3)c1)CC2
|
C14987388_decoy
|
MK14
|
Decoy
| 0
| -9.03641
| -5.58
| -2.78
| -5.485219
| 164,094
|
O=C(C[C@H]1SC([N-]N=C2CCCCCCCCCCC2)=NC1=O)NC[C@H]1CCCO1
|
C22505830_decoy
|
WEE1
|
Decoy
| 0
| -8.48061
| -8.19
| -2.86
| -7.078844
| 112,846
|
CC(C)c1ccc2c(c1)[C@@H](N1CCOCC1)[C@H](O)CO2
|
C62189598_decoy
|
MK14
|
Decoy
| 0
| -6.08677
| -5.77
| -2.03
| -3.930925
| 163,714
|
C[C@@H](OC(=O)c1cc2ccccc2[nH]1)C(=O)Nc1ccc(Br)cc1
|
C05530864_decoy
|
MK14
|
Decoy
| 0
| -8.22295
| -5.77
| -0.92
| -4.507522
| 177,977
|
N#Cc1c(/N=C\c2cc(Br)cc(Cl)c2O)sc2c1CC[NH+](Cc1ccccc1)C2
|
C09934865_decoy
|
MK14
|
Decoy
| 0
| -6.19606
| -5.18
| -1.22
| -2.934215
| 172,878
|
C=CCn1c(N/N=C/C2=Cc3ccccc3O[C@@H]2C)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2
|
C40036905_decoy
|
MK14
|
Decoy
| 0
| -8.11748
| -6.29
| -1.84
| -4.371094
| 193,510
|
CCO[C@H]1CCC[C@]2(CCC[C@H](Br)C2)N1OC
|
C39521970_decoy
|
MK14
|
Decoy
| 0
| -5.03144
| -3.46
| -3.93
| -2.109708
| 174,892
|
CC[C@](C)(O)CNc1ccc(S(=O)(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1[N+](=O)[O-]
|
C62594921_decoy
|
MK14
|
Decoy
| 0
| -6.02829
| -5.86
| -1.34
| -3.471577
| 191,321
|
Cc1cc(C)c(O)c(-c2n[nH]c3c2[C@@H](c2cccc(OCc4ccccc4)c2)N(CCO)C3=O)c1
|
C39911519_decoy
|
MK14
|
Decoy
| 0
| -6.26176
| -6.52
| -2.97
| -3.825079
| 190,460
|
COc1cccc([C@@H]2C(C#N)=C(N)Oc3cc(OC(=O)/C=C/c4ccccc4Cl)ccc32)c1
|
C38650156_decoy
|
MK14
|
Decoy
| 0
| -9.00446
| -6.61
| -2.43
| -5.066624
| 178,444
|
CCOC(=O)C[NH+]1[C@@H](c2ccccc2)c2cc(Br)ccc2N[C@H]1c1ccccc1F
|
C11667229_decoy
|
WEE1
|
Decoy
| 0
| -8.1386
| -4.44
| -3.1
| -5.527549
| 116,857
|
Cc1ccc([C@H](C(=O)NC(C)(C)CC(C)(C)C)N(C(=O)c2c(O)cccc2O)c2ccccc2)cc1
|
C36610231_decoy
|
MK14
|
Decoy
| 0
| -5.62993
| -4.54
| -4.32
| -3.107971
| 187,766
|
CCCCNC(=O)C[NH+]1CCN(Cc2ccc(Br)s2)CC1
|
C46167814_decoy
|
MK14
|
Decoy
| 0
| -9.28675
| -4.91
| -3.13
| -3.963444
| 173,503
|
Cc1cc(CNC(=O)N[C@H](C)c2ccccn2)c2[nH]c(C)c(C)c2c1
|
C60322557_decoy
|
MK14
|
Decoy
| 0
| -6.12439
| -5.59
| -2.63
| -3.591281
| 190,405
|
COc1ccc(/N=C2\S/C(=C/c3ccc(N4CCCCC4)o3)C(=O)N2CCC2=c3ccccc3=[NH+]C2)cc1
|
C63537989_decoy
|
MK14
|
Decoy
| 0
| -7.04079
| -6.59
| -2.24
| -4.656567
| 172,570
|
O=[N+]([O-])c1c(Nc2ccc(/N=N/c3ccccc3)cc2)ncnc1NC(c1ccccc1)c1ccccc1
|
C40645887_decoy
|
MK14
|
Decoy
| 0
| -8.30036
| -6.28
| -2.79
| -5.354024
| 181,121
|
CCOC(=O)c1c(NC(=O)C[NH+]2CCC(C(=O)N3CCCCCC3)CC2)sc2c1CC[C@H](C)C2
|
C15544035_decoy
|
MK14
|
Decoy
| 0
| -8.57326
| -5.21
| -3.69
| -5.146135
| 191,833
|
CC[C@H](C(=O)N(CC(=O)N1c2ccccc2-n2cccc2[C@@H]1c1ccc(OC)cc1)C1CC1)c1ccccc1
|
C16569300_decoy
|
MK14
|
Decoy
| 0
| -5.21409
| -4.79
| -3.95
| -3.100066
| 174,239
|
N#C/C(=C/[C@H]1CN(Cc2ccc(F)cc2Cl)c2ccccc21)C1[NH+]=c2ccccc2=[NH+]1
|
C39964526_decoy
|
CXCR4
|
Decoy
| 0
| -9.33272
| -10.86
| -3.45
| -9.865026
| 83,857
|
CCC(=O)N[C@H]1[C@H](C2[NH+]=c3ccccc3=[NH+]2)[C@H](C)C(C)=[N+]1CC(C)C
|
C63491103_decoy
|
CXCR4
|
Decoy
| 0
| -8.01162
| -7.99
| -2.53
| -3.658369
| 83,770
|
N#C/C(=C\c1ccc(-c2ccc(S(N)(=O)=O)cc2)o1)C(=O)Nc1sc2c(c1C#N)CCCC2
|
C39992739_decoy
|
MK14
|
Decoy
| 0
| -9.80406
| -5.62
| -2.73
| -4.852424
| 182,009
|
O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)Nc1ccc(OCCN2CCOCC2)c2ccccc12
|
CHEMBL1213925_active
|
MK14
|
Active
| 1
| -9.22463
| -7.96
| -1.47
| -11.61603
| 157,276
|
COc1ccc(Br)cc1COc1ccc(Cl)cc1CC[NH3+]
|
C49600078_decoy
|
MK14
|
Decoy
| 0
| -10.3895
| -7.2
| -2.24
| -11.54453
| 169,801
|
COCCNC(=O)CC1=c2ccccc2=[NH+][C@H]1Sc1ccc(Cl)cc1
|
C63743249_decoy
|
MK14
|
Decoy
| 0
| -8.60012
| -5.51
| -1.94
| -4.398631
| 173,513
|
Cc1ccc(CNc2c(/C=C3\SC(=S)N(Cc4ccc(C)cc4)C3=O)c(C)c(C#N)c(=O)n2C)cc1
|
C38731624_decoy
|
MK14
|
Decoy
| 0
| -7.73513
| -6.71
| -2.29
| -4.187677
| 180,959
|
CC(C)CN(C(=O)[C@H]1CC(=O)N(c2ccccc2F)C1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
|
C24833725_decoy
|
MK14
|
Decoy
| 0
| -5.3429
| -4.66
| -2.25
| -2.770705
| 179,193
|
Cc1c(C)c2ccc(O)c(CNCCc3ccc(Cl)cc3)c2oc1=O
|
C20650129_decoy
|
MK14
|
Decoy
| 0
| -6.52726
| -5.34
| -2.95
| -3.384518
| 165,794
|
COc1cccc([C@H](Nc2cccc(C)[nH+]2)c2c(NC(=O)c3ccco3)sc(C)c2C)c1OC
|
C38547701_decoy
|
WEE1
|
Decoy
| 0
| -7.35437
| -4.57
| -2.73
| -4.152693
| 115,936
|
Cc1n[nH]c2c1[C@H](c1ccccc1OCc1ccc(Br)cc1)C(C#N)=C(N)O2
|
C59447010_decoy
|
WEE1
|
Decoy
| 0
| -7.15502
| -8.33
| -1.99
| -7.207077
| 115,300
|
N#C[C@H]1C(=O)Nc2nn(-c3ccccc3)c(O)c2[C@@H]1c1cccc(Br)c1
|
C14163250_decoy
|
MK14
|
Decoy
| 0
| -6.23365
| -5.43
| -0.24
| -2.944009
| 175,335
|
O=C(NCc1cccc2cccnc12)NC[C@H](O)c1ccc2ccccc2c1
|
C67462769_decoy
|
MK14
|
Decoy
| 0
| -7.80872
| -6.34
| -1.84
| -4.27774
| 190,521
|
COc1ccc2c(c1)=[NH+][C@H](/C(C#N)=C\c1ccc(OCc3ccc(Br)cc3)cc1)[NH+]=2
|
C39369758_decoy
|
MK14
|
Decoy
| 0
| -8.00186
| -4.97
| -0.5
| -3.961416
| 158,134
|
Cc1cc2cc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)ccc2[nH]1
|
C31721971_decoy
|
MK14
|
Decoy
| 0
| -4.06902
| -5.9
| -1.22
| -3.283868
| 182,287
|
COc1ccc(NC(=O)CS[C@@H]2N/C(=C\C(=O)NCCC3=c4ccccc4=[NH+]C3)CS2)cc1
|
C63687969_decoy
|
CXCR4
|
Decoy
| 0
| -10.1558
| -7.96
| -3.73
| -4.890014
| 82,677
|
COc1cc(Cl)cc(C[NH2+]CC2CC[NH2+]CC2)c1OC(C)C
|
C40719560_decoy
|
CXCR4
|
Decoy
| 0
| -8.9651
| -7.38
| -1.37
| -9.447123
| 83,050
|
CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)NCc1n[nH]c(=S)n1C(C)C
|
C66639432_decoy
|
MK14
|
Decoy
| 0
| -5.50103
| -3.6
| -5.47
| -2.238426
| 182,965
|
CC(C)CC(=O)N1CCC(NC(=O)[C@H]2CN(C(=O)c3ccccc3C(F)(F)F)CC23CC[NH2+]CC3)CC1
|
C39686185_decoy
|
MK14
|
Decoy
| 0
| -8.68998
| -5.09
| -4.25
| -4.575143
| 163,455
|
CC1=C(C(=O)OC2CCCCC2)[C@@H](c2ccc(Cl)cc2)C2=C(C[C@H](c3ccc(Cl)cc3)CC2=O)N1
|
C02926096_decoy
|
MK14
|
Decoy
| 0
| -8.09647
| -4.47
| -4
| -3.243017
| 175,640
|
CN(C)c1ccc(/C=N/NC(=O)c2nc3ccccc3[nH]c2=O)cc1
|
C05728207_decoy
|
MK14
|
Decoy
| 0
| -6.70257
| -6.54
| -1
| -3.804102
| 184,825
|
O=C1[NH+]=c2ccc(Cl)cc2=C(c2ccccc2)[C@H]1C1=NN(C(=O)c2ccccc2F)[C@H](c2ccco2)C1
|
C39988949_decoy
|
MK14
|
Decoy
| 0
| -6.25807
| -5.71
| -1.99
| -2.929986
| 172,498
|
O=C(NCc1ccsc1)N1CC[NH+](Cc2cc(=O)n3ccsc3[nH+]2)CC1
|
C46028261_decoy
|
MK14
|
Decoy
| 0
| -9.33785
| -4.9
| -3.08
| -3.931698
| 160,442
|
CS(=O)(=O)N(CC(=O)NC[C@H]1CCCO1)c1ccc(I)cc1
|
C01137001_decoy
|
MK14
|
Decoy
| 0
| -6.34235
| -4.97
| -0.96
| -3.555783
| 174,924
|
Cc1ccc(C(C)C)c(OC(=O)c2oc3c(c2C)/C(=N/NC(=O)c2ccc(Br)cc2)CCC3)c1
|
C40811816_decoy
|
MK14
|
Decoy
| 0
| -7.67102
| -6.75
| -4.34
| -4.122413
| 184,908
|
Cc1[nH]n(-c2ccccc2)c(=O)c1[C@@H]1Nc2ccccc2-c2nnc(SCc3ccccc3)nc2O1
|
C08452627_decoy
|
MK14
|
Decoy
| 0
| -6.97146
| -6.25
| -2.68
| -3.574321
| 191,168
|
O=C(c1ccccc1[N-]S(=O)(=O)c1ccc(F)cc1)N1CCN(c2nc3ccc(F)cc3s2)CC1
|
C20571924_decoy
|
WEE1
|
Decoy
| 0
| -8.83159
| -9.54
| -4.98
| -7.438849
| 111,866
|
O=C(CC1(C(=O)[O-])CCCCCC1)Nc1ccc(S(=O)(=O)/N=C2\CCCCCN2)cc1
|
C13249924_decoy
|
MK14
|
Decoy
| 0
| -7.47335
| -5.5
| -4.09
| -4.907426
| 186,579
|
O=C(N/N=C/c1cccc2ccccc12)c1ccc(Cl)cc1O
|
C05949085_decoy
|
MK14
|
Decoy
| 0
| -9.06116
| -5.51
| -1.07
| -3.903599
| 184,232
|
Cc1ccc(N2C(=O)c3oc4cc(C)cc(C)c4c(=O)c3[C@H]2c2ccc(Br)cc2)nc1
|
C40057586_decoy
|
MK14
|
Decoy
| 0
| -5.95359
| -5.06
| -3.47
| -2.814831
| 174,798
|
C[C@@]1(C(=O)Nc2ccc(Br)cn2)Cc2ccccc2C(=O)O1
|
C67183704_decoy
|
MK14
|
Decoy
| 0
| -8.05175
| -7.59
| -1.77
| -6.850836
| 174,170
|
Cc1cccc(N[C@H](c2ccccc2F)c2c(NC(=O)c3ccccc3)sc(C)c2C)[nH+]1
|
C35476887_decoy
|
WEE1
|
Decoy
| 0
| -11.1621
| -5.52
| -3.41
| -6.340769
| 114,328
|
O=C(CSC1=NCCS1)NC(=O)Nc1ccc(Br)cc1
|
C13023369_decoy
|
MK14
|
Decoy
| 0
| -8.25808
| -5.99
| -0.49
| -5.373399
| 193,379
|
Cc1ccc(NS(=O)(=O)c2ccc(N3C(=O)C(C)(C)CS3(=O)=O)cc2)c(Br)c1
|
C16661522_decoy
|
MK14
|
Decoy
| 0
| -7.0266
| -5.4
| -2.48
| -3.249339
| 175,447
|
O=C(CCl)N[C@H](NC(=S)Nc1ccc(Cl)cc1Cl)C(Cl)(Cl)Cl
|
C03130791_decoy
|
MK14
|
Decoy
| 0
| -10.2221
| -6.37
| -1.88
| -8.2321
| 173,524
|
Cc1ccccc1/[NH+]=c1\oc2cc(O)ccc2cc1C(N)=S
|
C59170804_decoy
|
MK14
|
Decoy
| 0
| -7.0589
| -4.85
| -0.77
| -2.989042
| 167,563
|
Cc1ccc(CN(C(=O)c2c(O)cccc2O)[C@H](C(=O)NC(C)(C)C)c2ccc(C(F)(F)F)cc2)o1
|
C36597478_decoy
|
WEE1
|
Decoy
| 0
| -6.92844
| -5.44
| -1.5
| -4.264635
| 114,587
|
Cc1ccc(NC(=O)NNC(=O)CC(c2ccccc2)c2ccccc2)c(C)c1
|
C17079115_decoy
|
MK14
|
Decoy
| 0
| -6.98335
| -6.86
| -1.1
| -4.81565
| 188,184
|
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