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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(NCCc1ccccc1Br)[C@H]1CN(C(=O)[C@H]2COc3ccccc3O2)CC12CC[NH2+]CC2
|
C39683740_decoy
|
MK14
|
Decoy
| 0
| -6.99793
| -5.66
| -2.92
| -3.499607
| 163,452
|
N#C/C(=C/Nc1ccc2oc(=O)ccc2c1)c1nc(-c2cc3cc(Br)ccc3oc2=O)cs1
|
C01791753_decoy
|
MK14
|
Decoy
| 0
| -8.6469
| -6.44
| -1.3
| -4.156806
| 168,063
|
O=C1C2=C(C(c3ccccc3)=[NH+]CCN2)[C@@H](c2ccc3c(c2)OCO3)N1c1ccccc1
|
C20494780_decoy
|
MK14
|
Decoy
| 0
| -5.82246
| -5.22
| -3.06
| -2.847219
| 166,884
|
O=C(C1=C([O-])C(=O)N(CCO)[C@H]1c1ccccc1)c1ccc(S(=O)(=O)N2CCCC2)cc1
|
C40111638_decoy
|
WEE1
|
Decoy
| 0
| -7.96147
| -7.76
| -1.88
| -6.427428
| 111,447
|
CC(C)NC(=O)c1ccccc1NC(=O)C[NH2+][C@H](c1cccs1)C(C)(C)C
|
C52838958_decoy
|
CXCR4
|
Decoy
| 0
| -8.45528
| -7.47
| -3.1
| -8.132881
| 84,270
|
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc4c(c3)C[C@H](C)O4)c(=O)n2[C@H]1/C=C/c1ccccc1
|
C40016862_decoy
|
MK14
|
Decoy
| 0
| -5.39786
| -8.11
| -2.75
| -4.563496
| 170,362
|
CC[NH+]1CCN(c2c(Cl)cccc2NC(=S)NC(=O)c2ccc(OC)c(Br)c2)CC1
|
C20977574_decoy
|
CXCR4
|
Decoy
| 0
| -10.4074
| -7.33
| -1.84
| -8.614934
| 84,297
|
C[C@@H]1c2cc3c(cc2C2(CCCC2)C[NH+]1CC(=O)NCc1ccc(OCC(N)=O)cc1)OCCO3
|
C59392325_decoy
|
MK14
|
Decoy
| 0
| -8.61924
| -6.14
| -3.51
| -5.309006
| 174,404
|
OC1=Nc2c(Cl)cc(Cl)cc2/C1=N\NC(=S)NCc1ccccc1
|
C20786116_decoy
|
MK14
|
Decoy
| 0
| -9.91169
| -5.56
| -1.44
| -4.920733
| 173,543
|
Cc1sc2nc(C[NH+]3CCN(S(=O)(=O)/C=C/c4ccccc4)CC3)[nH]c(=O)c2c1C
|
C09463432_decoy
|
MK14
|
Decoy
| 0
| -10.2753
| -5.65
| -2.23
| -4.555503
| 171,477
|
Cn1cc(Br)cc1C(=O)NNC(=O)CCN1C(=O)NC2(CCCCC2)C1=O
|
C33234659_decoy
|
MK14
|
Decoy
| 0
| -6.86756
| -5.78
| -2.76
| -4.348974
| 181,793
|
CNC(=O)c1ccc(C)c(Nc2ncnc3c2cnn3Cc2ccccc2)c1
|
CHEMBL440406_active
|
MK14
|
Active
| 1
| -8.06282
| -5.98
| -0.05
| -5.177929
| 157,507
|
O=c1[nH]c2cc(Br)c([C@@H](O)Cc3ccc(Cl)cc3)cc2[nH]1
|
C52094887_decoy
|
MK14
|
Decoy
| 0
| -5.56697
| -4.44
| -0.78
| -2.983626
| 159,463
|
CCCCOc1cccc([C@H]2C(C#N)=C(N)Oc3cc(OC(=O)COc4ccccc4Cl)ccc32)c1
|
C38685150_decoy
|
MK14
|
Decoy
| 0
| -7.74212
| -5.8
| -2.5
| -4.407617
| 181,257
|
Cc1cc(I)ccc1NC(=O)c1ccc(S(=O)(=O)N2C[C@@H](C)O[C@@H](C)C2)cc1
|
C12562034_decoy
|
WEE1
|
Decoy
| 0
| -8.82299
| -7.97
| -1.65
| -6.96213
| 114,879
|
Cc1c(C(=O)[O-])sc2ncn([C@H](C(=O)c3c[nH]c4ccccc34)c3ccccc3)c(=O)c12
|
C13417699_decoy
|
MK14
|
Decoy
| 0
| -5.03752
| -6.2
| -2.47
| -3.875685
| 179,066
|
CCc1ccc2c(CC(=O)NNC(=O)c3cc(Cl)ccc3Cl)coc2c1
|
C06982861_decoy
|
MK14
|
Decoy
| 0
| -8.04686
| -5.09
| -0.82
| -3.783274
| 176,683
|
COc1ccc2cc(C[NH+](C3CCCC3)[C@H](c3nnnn3C(C)(C)C)C(C)C)c(=O)[nH]c2c1
|
C13498710_decoy
|
MK14
|
Decoy
| 0
| -6.84696
| -4.62
| -2.6
| -3.392874
| 182,697
|
Cc1cc(O[C@H]2N=C3C=CC=CN3C(=O)[C@@H]2/C=C(\C#N)C2[NH+]=c3ccccc3=[NH+]2)ccc1Cl
|
C39747247_decoy
|
CXCR4
|
Decoy
| 0
| -9.70341
| -8.32
| -3.13
| -8.633744
| 83,511
|
Cc1ccc(C)c(-c2csc3nc(C[NH+](Cc4ccccc4)C[C@@H](O)COC(C)C)[nH]c(=O)c23)c1
|
C36206512_decoy
|
MK14
|
Decoy
| 0
| -9.23399
| -7.42
| -2.9
| -8.078281
| 180,799
|
CC[C@@H](C)NC(=O)c1nn2c(C(F)(F)F)cc(-c3ccc(Cl)cc3)nc2c1Cl
|
C00848593_decoy
|
MK14
|
Decoy
| 0
| -8.88358
| -5
| -0.8
| -5.617002
| 165,477
|
Cc1cc(Br)c(OCC(=O)N/N=C/c2ccccc2OCC(=O)[O-])c(Br)c1
|
C12445012_decoy
|
MK14
|
Decoy
| 0
| -8.4826
| -4.42
| -1.93
| -4.044533
| 165,024
|
Cc1cc([N-]S(=O)(=O)c2ccc(NC(=O)c3csc4ccccc34)cc2)no1
|
C01055753_decoy
|
WEE1
|
Decoy
| 0
| -7.84617
| -8.12
| -2.1
| -6.469799
| 112,829
|
Cn1c(SCCOc2ccc(Cl)cc2Br)nnc1C1CC1
|
C60973246_decoy
|
MK14
|
Decoy
| 0
| -8.76507
| -4.83
| -1.25
| -4.535659
| 174,666
|
CCSc1sc(CC)cc1[C@H]1C(C#N)=C(N)N(c2ccc([N+](=O)[O-])cc2)C2=C1C(=O)CCC2
|
C27550678_decoy
|
WEE1
|
Decoy
| 0
| -8.05923
| -4.14
| -2.55
| -4.668013
| 113,180
|
COc1ccc(C(C)C)cc1C[NH+]1CCCC[C@@H]1C(=O)Nc1ccc(NS(=O)(=O)c2ccc(C)cc2)cc1
|
C38737878_decoy
|
MK14
|
Decoy
| 0
| -7.14942
| -5.7
| -3.57
| -4.111119
| 170,754
|
O=S(=O)(NCC1(c2c(F)cccc2Cl)CCOCC1)c1cccc2ccccc12
|
C44068774_decoy
|
MK14
|
Decoy
| 0
| -6.29527
| -4.6
| -3.22
| -3.044129
| 185,214
|
CSc1ncc(C[NH+](Cc2ccncc2)CC2CC[NH+](C3CCN(C)CC3)CC2)cn1
|
C20389195_decoy
|
CXCR4
|
Decoy
| 0
| -11.934
| -7.64
| -2.34
| -4.667331
| 85,843
|
Cc1cc(C)c2c(c1)=[NH+]C(=O)[C@H]([C@@H]([C@@H]1NN=NN1C1CCCC1)[NH+](Cc1ccccc1)Cc1ccco1)C=2
|
C39711134_decoy
|
MK14
|
Decoy
| 0
| -7.76327
| -6.1
| -3.46
| -4.114959
| 167,347
|
COC(=O)c1c(NC(=O)c2ccc([N-]S(=O)(=O)c3ccccc3)cc2Cl)sc2c1CCCC2
|
C44848602_decoy
|
WEE1
|
Decoy
| 0
| -9.8738
| -9.18
| -2.02
| -10.516836
| 116,743
|
CNS(=O)(=O)c1cccc([C@H](C)/[NH+]=C/c2c(O)ccc3ccccc23)c1
|
C66255574_decoy
|
MK14
|
Decoy
| 0
| -9.7663
| -6.17
| -3.18
| -4.609302
| 176,817
|
CCOc1ccc(C2C3=C(CC(C)(C)CC3=O)[NH+](CC(=O)[O-])C3=C2C(=O)CC(C)(C)C3)cc1Br
|
C16692165_decoy
|
MK14
|
Decoy
| 0
| -6.42252
| -5.04
| -3.3
| -3.065392
| 189,293
|
CCC(CC)C(=O)N1C[C@@H](C(=O)NC[C@@H](C)Oc2ccccc2Cl)C2(CC[NH2+]CC2)C1
|
C39666470_decoy
|
MK14
|
Decoy
| 0
| -6.85451
| -4.79
| -2.19
| -3.551701
| 178,994
|
NC(=O)[C@@H]1CC(C(=O)Nc2cc(Cl)ccc2O)=NN1c1ccccc1
|
C67145609_decoy
|
MK14
|
Decoy
| 0
| -7.68952
| -5.48
| -2.4
| -3.798699
| 182,468
|
NC(=O)c1c(NC(=O)CCc2ccc(Cl)cc2)sc2c1CCCC2
|
C40995110_decoy
|
MK14
|
Decoy
| 0
| -8.30519
| -5.05
| -3.6
| -4.109932
| 184,347
|
Cc1ccc(C)c(COC(=O)c2cc(S(N)(=O)=O)ccc2Br)c1
|
C06914535_decoy
|
MK14
|
Decoy
| 0
| -8.86571
| -5.98
| -1.43
| -5.019729
| 169,472
|
CCCN(C(=O)Nc1c(C(C)C)cccc1C(C)C)[C@H](CC)c1nc2ccccc2c(=O)[nH]1
|
C40356576_decoy
|
MK14
|
Decoy
| 0
| -6.79869
| -4.38
| -2.93
| -3.515346
| 178,457
|
CC[C@H](c1nnnn1C(C)(C)CC)[NH+](Cc1cc2cc(C)cc(C)c2[nH]c1=O)C1CCCCC1
|
C13501082_decoy
|
MK14
|
Decoy
| 0
| -6.13534
| -4.74
| -4.84
| -2.525991
| 162,687
|
COc1cc([C@@H]2NC(=S)NC(C)=C2C(=O)Nc2ccc(C)cc2C)ccc1OCc1ccc(Cl)cc1
|
C59210842_decoy
|
WEE1
|
Decoy
| 0
| -9.09116
| -5.08
| -2.34
| -5.456675
| 115,349
|
CCOC(=O)C1=C(C[NH+]2CCCN(C(=O)c3ccc(C)cc3)CC2)N(CC)C(=O)N[C@@H]1c1cccc(F)c1
|
C35664213_decoy
|
WEE1
|
Decoy
| 0
| -8.32117
| -9.03
| -3.65
| -8.850268
| 111,970
|
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH2+][C@@H](Cc4ccccc4)[C@@H]4CCOC(C)(C)C4)[C@H]3C[C@H]12
|
C38555867_decoy
|
MK14
|
Decoy
| 0
| -7.61145
| -5.8
| -2.96
| -3.886766
| 170,841
|
CC(C)C[NH2+]Cc1cc(Br)cnc1OCC[NH+]1CCCC1
|
C51548972_decoy
|
CXCR4
|
Decoy
| 0
| -8.84481
| -6.74
| -4.2
| -4.562127
| 83,958
|
O=C(Nc1ccc(NC(=O)[C@H]2CCCO2)cc1)c1cc(S(=O)(=O)N2CCCC2)c[nH]1
|
C23151325_decoy
|
MK14
|
Decoy
| 0
| -7.83032
| -5.79
| -2.05
| -4.082218
| 181,788
|
COc1cc([C@@H]2Nc3c(Cl)cc(Cl)c(Cl)c3[C@H]3C=CC[C@@H]32)ccc1O
|
C14459065_decoy
|
MK14
|
Decoy
| 0
| -8.37453
| -5.43
| -3.22
| -2.956636
| 159,989
|
CCOC(=O)N(c1ccccc1)[P@]1(=S)OCC[C@@H](C)O1
|
C00238259_decoy
|
MK14
|
Decoy
| 0
| -4.06234
| -4.03
| -2.6
| -2.596179
| 188,478
|
CO/C([O-])=C1/C(c2ccc(Cl)cc2)=NC(=S)N[C@@H]1c1ccc(OCc2ccc(Cl)cc2)cc1
|
C59227839_decoy
|
MK14
|
Decoy
| 0
| -7.9467
| -4.17
| -1.61
| -3.246545
| 160,408
|
CC[C@@H]1CO[C@H](C)CN1S(=O)(=O)c1ccc(F)c(N)c1
|
C36128815_decoy
|
MK14
|
Decoy
| 0
| -6.73949
| -4.24
| -1.53
| -2.90768
| 171,584
|
CCCC[C@H](CC)C(=O)N1CCCN(C(=O)[C@H](C)[NH+]2CCc3sccc3[C@@H]2c2ccccc2C)CC1
|
C34830411_decoy
|
MK14
|
Decoy
| 0
| -6.25054
| -4.64
| -3.77
| -3.236595
| 187,957
|
C[C@@H](c1ccccc1)n1c(=C(C#N)C#N)s/c(=C/c2ccccc2Cl)c1=O
|
C55802351_decoy
|
MK14
|
Decoy
| 0
| -9.10477
| -5.41
| -0.31
| -4.241261
| 179,416
|
C[C@@H]1c2cc3c(-c4ccc(Cl)cc4)coc3cc2OC(=O)[C@@H]1CC(=O)NCCc1c[nH+]c[nH]1
|
C53627417_decoy2
|
MK14
|
Decoy
| 0
| -10.2621
| -6.37
| null | -6.463406
| 190,266
|
O=C1NC2=C(C(=O)c3ccccc32)[C@@H](c2ccc(Oc3ccccc3)cc2)N1
|
C28465812_decoy
|
MK14
|
Decoy
| 0
| -7.69388
| -6.97
| -1.5
| -4.815631
| 186,840
|
CC#CCN1C(=O)N[C@](Cc2cccc(F)c2)(C2CCN(Cc3[nH]cc[nH+]3)CC2)C1=O
|
C42453718_decoy
|
MK14
|
Decoy
| 0
| -6.7987
| -6.01
| -1.7
| -3.929758
| 179,902
|
CCN1C[C@@H](/C=C(\NC(=O)c2ccc(C)cc2)C(=O)NCCC2=c3ccccc3=[NH+]C2)c2ccccc21
|
C63514451_decoy
|
WEE1
|
Decoy
| 0
| -7.61199
| -8.49
| -2.3
| -9.084817
| 115,949
|
Oc1c(Br)cc(Br)cc1/C=N/N1C(=S)N=[NH+][C@@H]1c1ccccc1Cl
|
C38966169_decoy
|
WEE1
|
Decoy
| 0
| -9.80946
| -8.92
| -1.03
| -8.453468
| 111,632
|
Cc1cc(C)c(C2(C)CC(/C(=N\OC[C@H](O)C[NH2+]C(C)C)c3cc4ccccc4o3)C2)c(C)c1
|
C15230099_decoy
|
MK14
|
Decoy
| 0
| -4.53639
| -5.78
| -3
| -3.054572
| 157,931
|
C[NH+]1CCN(Cc2cc(-c3ccc(F)cc3)ccc2OCC(=O)NCc2ccc(C(F)(F)F)cc2)CC1
|
C23362331_decoy
|
WEE1
|
Decoy
| 0
| -8.19333
| -9.81
| -2.56
| -7.643813
| 116,544
|
CC(C)(C(=O)N[C@H]1C[C@H]2CC[C@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)C2(C)C)c1c[nH]cn1
|
C27325815_decoy
|
MK14
|
Decoy
| 0
| -8.20904
| -7.8
| -2.64
| -5.628498
| 162,138
|
O=S(=O)(NC[C@@H]1CCCC[NH2+]1)c1ccc(Br)cc1Br
|
C44492806_decoy
|
MK14
|
Decoy
| 0
| -8.23856
| -5.68
| -1.03
| -3.973896
| 171,910
|
CN(C(=O)CCC1=c2ccccc2=[NH+][C@H]1c1ccc(F)cc1)c1cccc(C#N)c1
|
C63974734_decoy
|
CXCR4
|
Decoy
| 0
| -8.85819
| -10.11
| -2.44
| -8.183052
| 83,927
|
O=C1c2ccccc2N[C@@H](c2cc3ccccc3[nH]c2=O)N1Cc1ccco1
|
C28511765_decoy
|
MK14
|
Decoy
| 0
| -7.59032
| -5.48
| -2.12
| -3.996781
| 192,743
|
C[C@@H]1CN(C(=O)CC[NH+]2CCc3sccc3[C@@H]2c2ccccc2)CCN1C(=O)c1ccc([N+](=O)[O-])cc1
|
C34830082_decoy
|
MK14
|
Decoy
| 0
| -7.9995
| -5.9
| -4.76
| -5.403066
| 192,788
|
O=C(N/N=C/c1c[nH]c2ccccc12)C1=NNC(c2ccccc2)(c2ccccc2)C1
|
C00847923_decoy
|
MK14
|
Decoy
| 0
| -8.70942
| -5.95
| -3.45
| -4.262916
| 165,076
|
COC(=O)[C@H]1[NH+]=c2ccccc2=C1NC(=O)C[NH+]1CCC(Cc2ccccc2)CC1
|
C38591464_decoy
|
MK14
|
Decoy
| 0
| -6.44535
| -4.91
| -1.35
| -3.256607
| 161,686
|
COc1ccccc1/C=C/C[NH+]1CC[C@@H](c2ccc3c(c2)OCO3)[C@H](O)C1
|
C65396487_decoy
|
MK14
|
Decoy
| 0
| -7.54978
| -5.31
| -0.93
| -4.484063
| 166,013
|
CCCCCCC(=O)N(CCC(C)C)CC(=O)N1CCc2sccc2[C@H]1c1ccc(Cl)cc1Cl
|
C35808699_decoy
|
MK14
|
Decoy
| 0
| -7.76828
| -3.42
| -5.39
| -3.227609
| 174,251
|
Clc1ccc(CSc2ncnc3sccc23)cn1
|
C23374686_decoy
|
MK14
|
Decoy
| 0
| -8.15674
| -6.42
| -0.49
| -12.62134
| 171,532
|
CCc1ccc2c(c1)[C@]1(C(=O)N2)[C@H]2C(=O)N(c3cc(C(F)(F)F)ccc3Cl)C(=O)[C@H]2[C@H]2CCC[NH+]21
|
C35895172_decoy
|
MK14
|
Decoy
| 0
| -6.63149
| -5.67
| -3.9
| -3.313112
| 191,854
|
C[C@H]1CN(C(=O)c2ccccc2NS(=O)(=O)c2ccc3c(c2)OCCO3)C[C@H](C)O1
|
C22960740_decoy
|
MK14
|
Decoy
| 0
| -6.90149
| -5.42
| -3.5
| -3.93557
| 163,892
|
[NH3+]Cc1ccccc1CSc1nnnn1-c1ccccc1
|
C35724458_decoy
|
MK14
|
Decoy
| 0
| -8.00576
| -5.21
| -0.74
| -4.344922
| 158,678
|
CC[C@H](C)N1C(=O)[C@H]2[C@@H](C1=O)[C@]1(N[C@@H]2CC2=c3ccccc3=[NH+]C2)C(=O)Nc2ccc(C)cc21
|
C63376149_decoy
|
WEE1
|
Decoy
| 0
| -8.3244
| -6.19
| -3.31
| -4.899254
| 111,547
|
CCOc1ccccc1C(=O)N1C[C@H](C(=O)N[C@H](C)CCCC(C)(C)O)C2(CC[NH2+]CC2)C1
|
C39631615_decoy
|
MK14
|
Decoy
| 0
| -6.72075
| -5.72
| -1.88
| -3.252872
| 163,405
|
CC(=O)Nc1cc(NC(=O)NCC(C)(C)[NH+]2C[C@H](C)C[C@H](C)C2)c(F)cc1F
|
C66981891_decoy
|
CXCR4
|
Decoy
| 0
| -9.05363
| -8.71
| -1.6
| -4.391571
| 84,883
|
C[C@H](NC(=O)[C@@H]1CN(C(=O)C2CCC2)CC12CC[NH2+]CC2)C(C)(C)C
|
C39684439_decoy
|
MK14
|
Decoy
| 0
| -6.27092
| -4.32
| -2.66
| -2.464482
| 175,149
|
Cc1ccc(CN2C(=O)[C@](O)(CC(=O)c3ccc(C(C)C)cc3)c3cc(Br)ccc32)c(C)c1
|
C59272846_decoy
|
MK14
|
Decoy
| 0
| -7.31964
| -4.19
| -1.35
| -3.199611
| 173,018
|
CCCC[NH+]1CCCC[C@@H]1CNC(=O)NC[C@@H]1CC[NH+](CCC)C1
|
C66701236_decoy
|
CXCR4
|
Decoy
| 0
| -9.54361
| -6.54
| -1.67
| -7.709893
| 84,032
|
CC[C@H]1CCCC[NH+]1CC(=O)N1Cc2[nH]c3ccccc3c2C[C@@H]1C(=O)OC
|
C02106347_decoy
|
MK14
|
Decoy
| 0
| -7.5032
| -4.55
| -1.12
| -3.509305
| 161,574
|
CCc1c(C)sc2nc(Cc3nc4ccccc4o3)[nH]c(=O)c12
|
C54752216_decoy
|
MK14
|
Decoy
| 0
| -7.78894
| -4.98
| -1.02
| -3.310614
| 177,361
|
CCOC(=O)c1c(NC(=O)CCSc2nnc(-c3cccc(Cl)c3)n2N)sc2c1CCCC2
|
C59794292_decoy
|
MK14
|
Decoy
| 0
| -9.46903
| -7.41
| -2.59
| -8.519482
| 181,170
|
O=C(c1cccs1)N1CCCN(c2nc(C[NH+]3CCN(Cc4ccc(Cl)cc4)CC3)cc(=O)[nH]2)CC1
|
C35926622_decoy
|
MK14
|
Decoy
| 0
| -7.76812
| -5.57
| -2.91
| -3.397917
| 179,842
|
CCOC(=O)C1=C(CN2Cc3ccccc3[C@H](c3ccccc3)C2)NC(=O)N[C@H]1c1ccco1
|
C45549360_decoy
|
MK14
|
Decoy
| 0
| -6.88009
| -6.65
| -2.59
| -3.898242
| 178,513
|
COc1ccccc1[C@H]1NN(C(=O)c2cccc(Br)c2)[C@@H]2C(=O)N(c3cccc(C)c3)C(=O)[C@@H]12
|
C09673413_decoy
|
MK14
|
Decoy
| 0
| -6.45648
| -5.82
| -3.12
| -3.400682
| 168,068
|
COc1ccc2c(c1OC)C(=O)O[C@H]2Nc1ccc(Br)c[nH+]1
|
C04906837_decoy
|
MK14
|
Decoy
| 0
| -6.9749
| -6.56
| -0.46
| -5.431537
| 190,972
|
CCOC(=O)c1sc(N)c(C#N)c1CSc1nc2sc(C)c(C)c2c(=O)n1C(C)C
|
C36821689_decoy
|
MK14
|
Decoy
| 0
| -9.72417
| -6.92
| -1.67
| -11.383121
| 178,507
|
CC[NH+](CC)CCCn1c(-c2ccccc2)nc(=S)c2c1CC(C)(C)OC2
|
C02401374_decoy
|
MK14
|
Decoy
| 0
| -7.2185
| -4.27
| -0.56
| -3.322042
| 161,023
|
CCc1ccccc1NC(=S)N(Cc1ccc(C)o1)C1CC(C)(C)[NH2+]C(C)(C)C1
|
C20213712_decoy
|
MK14
|
Decoy
| 0
| -7.10469
| -3.75
| -2.88
| -3.226124
| 167,093
|
CCC(C)Nc1cc(-c2c(-c3ccc(F)cc3)noc2C(C)C)ccn1
|
CHEMBL569551_active
|
MK14
|
Active
| 1
| -6.35098
| -6.96
| 0.08
| -5.564993
| 157,607
|
C[C@@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)N[C@@H](c2ccccc2)c2cc3ccccc3o2)C1=O
|
C39548331_decoy
|
WEE1
|
Decoy
| 0
| -6.63776
| -9.23
| -2.85
| -7.758975
| 113,191
|
O=C([C@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1)N1CCCCc2ccccc21
|
C12377425_decoy
|
MK14
|
Decoy
| 0
| -7.04392
| -5.4
| -1.84
| -4.11032
| 192,133
|
CC[C@@H](C)Oc1ccccc1[C@H]1Nc2ccccc2NC2=C1C(=O)C[C@@H](c1cc(OC)c(OC)c(OC)c1)C2
|
C20881715_decoy
|
MK14
|
Decoy
| 0
| -7.53599
| -5.05
| -3.43
| -3.80406
| 162,133
|
COc1ccc(OC)c(CN2C(=O)N[C@]3(CCCc4ccccc43)C2=O)c1
|
C07185785_decoy
|
MK14
|
Decoy
| 0
| -4.33664
| -4.81
| -3.03
| -2.384481
| 188,375
|
CC1=c2ccccc2=[NH+]C(=O)[C@@H]1Sc1nnc(S[C@H]2C(=O)[NH+]=c3ccccc3=C2C)s1
|
C39933447_decoy
|
CXCR4
|
Decoy
| 0
| -9.72179
| -10.54
| -3.36
| -9.370806
| 85,314
|
Cc1ccnc(N2C(=O)c3oc4ccc(C)cc4c(=O)c3[C@H]2c2cccc(Br)c2)c1
|
C09209663_decoy
|
MK14
|
Decoy
| 0
| -6.0958
| -4.57
| -2.72
| -2.588993
| 185,026
|
COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2cccc([N+](=O)[O-])c2)ccc1OC(C)C
|
C21258303_decoy
|
MK14
|
Decoy
| 0
| -6.26796
| -4.81
| -4.57
| -3.223341
| 176,084
|
C[NH+]1CCc2c(sc3c2C(O)=N[C@@H](c2cc4c(cc2Br)OCO4)N3)C1
|
C36093593_decoy
|
MK14
|
Decoy
| 0
| -7.74416
| -4.42
| -1.63
| -3.413879
| 161,987
|
CC1(C)C[C@H]2C[C@](C)(CN2C(=O)NCCCCCCNC(=O)N2C[C@@]3(C)C[C@@H]2CC(C)(C)C3)C1
|
C19075043_decoy
|
MK14
|
Decoy
| 0
| -6.90196
| -5.51
| -2.44
| -3.02918
| 187,684
|
Cc1ccc2c(c1)-c1c(ssc1=S)C(C)(C)N2C(=O)N1c2ccccc2Sc2ccccc21
|
C58834723_decoy
|
MK14
|
Decoy
| 0
| -3.30525
| -5.77
| -1.63
| -2.032345
| 184,617
|
COc1ccccc1CN(C(=S)NC1CCCCCC1)C1CC(C)(C)[NH2+]C(C)(C)C1
|
C59273364_decoy
|
MK14
|
Decoy
| 0
| -8.01013
| -4.43
| -1.32
| -3.592753
| 168,508
|
O=C(NCCC(c1ccccc1)c1ccccc1)[C@@H]1CS[C@H](C2CCCCC2)N1C(=O)c1ccc(F)cc1
|
C35192020_decoy
|
MK14
|
Decoy
| 0
| -5.33935
| -4.76
| -3.19
| -3.071215
| 179,499
|
CO[C@H]1CC(=O)c2c(c3nc4cccc(O)c4cc3c(=O)n2SC)N1
|
C39452853_decoy
|
MK14
|
Decoy
| 0
| -8.20214
| -4.34
| -1.91
| -4.051643
| 184,843
|
Cc1cc2cc([C@H](c3nnnn3Cc3ccccc3)[NH+]3CCN(c4cccc(C)c4C)CC3)c(=O)[nH]c2cc1C
|
C06443079_decoy
|
MK14
|
Decoy
| 0
| -7.34354
| -5.24
| -1.51
| -3.707772
| 190,190
|
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