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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
⌀ |
|---|---|---|---|---|---|---|---|---|---|
CC(C)(C)SCCNC(=O)[C@@H]1CN(C(=O)c2cc(Cl)ccc2F)CC12CC[NH2+]CC2
|
C39696490_decoy
|
MK14
|
Decoy
| 0
| -7.16952
| -4.84
| -4.4
| -3.697015
| 173,356
|
CN(C)C(=O)[C@@H](S[C@H]1NN=C(C2=c3ccccc3=[NH+]C2)N1C1CC1)c1ccccc1
|
C39995916_decoy
|
MK14
|
Decoy
| 0
| -8.18246
| -4.51
| -1.15
| -3.649873
| 158,316
|
Cc1sc2nc(S[C@@H](C)C(=O)NCC(C)C)n(C(C)C)c(=O)c2c1C
|
C07620768_decoy
|
MK14
|
Decoy
| 0
| -7.65703
| -4.5
| -1.55
| -3.826502
| 173,856
|
C=CC[NH+]1C[C@H](C(=O)N(CCC[NH+](C)C)C(=O)NCC)C[C@@H]2C3=CC=CC4=NC=C(C[C@H]21)[C@@H]34
|
C39936948_decoy
|
MK14
|
Decoy
| 0
| -7.29394
| -4.84
| -2.59
| -3.093267
| 168,138
|
NS(=O)(=O)c1ccc(N2N=C(c3ccc(I)cc3)C[C@@H]2c2ccccc2)cc1
|
C20414216_decoy
|
WEE1
|
Decoy
| 0
| -9.82645
| -5.21
| -4.14
| -5.446149
| 116,025
|
CCN(C[C@H]1C=c2cc(C)ccc2=[NH+]C1=O)c1ccc(N2CC[NH+](C)CC2)cc1
|
C38790068_decoy
|
CXCR4
|
Decoy
| 0
| -8.19372
| -8.62
| -1.28
| -8.131762
| 85,293
|
C[C@H](c1cccs1)[NH+](C)Cc1ccc(C(=O)NC2c3ccccc3-c3ccccc32)c(=O)[nH]1
|
C11815904_decoy
|
MK14
|
Decoy
| 0
| -7.46755
| -5.62
| -2.97
| -4.839447
| 189,532
|
COc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N(CCC[NH+](C)C)c2nc3ccc(C)cc3s2)cc1
|
C36660396_decoy
|
MK14
|
Decoy
| 0
| -6.85505
| -5.94
| -5.25
| -1.947775
| 192,804
|
CC[NH+]1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCCC[C@@H]4C)cc3)c2C(=O)NC)C1
|
C08920348_decoy
|
WEE1
|
Decoy
| 0
| -11.3346
| -7.49
| -1.37
| -8.145099
| 111,254
|
CC1(C)Cc2c(C#N)c(SCC(=O)NC[C@@H]3CCCO3)nc(N3CCOCC3)c2CO1
|
C21150626_decoy
|
MK14
|
Decoy
| 0
| -7.15586
| -5.55
| -1.02
| -3.757004
| 193,042
|
COC(=O)c1c(NC(=O)CCCS(=O)(=O)c2ccc(OC)cc2)sc2c1CC(C)(C)[NH2+]C2(C)C
|
C09911744_decoy
|
WEE1
|
Decoy
| 0
| -9.74835
| -8.73
| -3.34
| -8.191371
| 111,255
|
COc1ccccc1Nc1nnc(SCc2nc3sc(C(C)=O)c(C)c3c(=O)[nH]2)s1
|
C09632179_decoy
|
MK14
|
Decoy
| 0
| -9.57384
| -6.76
| -1.54
| -5.318112
| 181,667
|
O=C(Cn1cnc2c(sc3nc(-c4cccs4)ccc32)c1=O)Nc1ccc(F)c(F)c1
|
C33284021_decoy
|
MK14
|
Decoy
| 0
| -7.40921
| -5.2
| -1.26
| -3.355519
| 181,347
|
COc1ccc(NC(=O)[C@@H](C)[NH2+]CC2(N3CCSCC3)CCCC2)cc1
|
C30514225_decoy
|
MK14
|
Decoy
| 0
| -8.11241
| -0.56
| -1.87
| -3.134248
| 169,432
|
Cc1cccc(O[C@H](C)C(=O)NNC(=O)CCCCCNC2=NS(=O)(=O)c3ccccc32)c1C
|
C18103167_decoy
|
MK14
|
Decoy
| 0
| -7.20285
| -5.86
| -3.28
| -5.156233
| 166,435
|
C[NH+]1CCN([C@@H](CNC(=O)COc2ccc(Cl)cc2)c2cccs2)CC1
|
C36089908_decoy
|
MK14
|
Decoy
| 0
| -7.89625
| -5.23
| -1.42
| -4.085335
| 160,639
|
CC(C)C[C@H](CNc1ccc(S(=O)(=O)NC(C)(C)C)cc1[N+](=O)[O-])[NH+](C)C
|
C12796991_decoy
|
MK14
|
Decoy
| 0
| -7.52143
| -5.26
| -4.13
| -3.585357
| 183,482
|
COc1cc(Br)ccc1OCC(=O)N/N=C/c1cc(Cl)cc(Br)c1O
|
C01433749_decoy
|
MK14
|
Decoy
| 0
| -9.5221
| -6.92
| -1.36
| -5.541234
| 183,740
|
CC[C@@H](NC(=O)Cc1c(C)c2cc3c(cc2oc1=O)OC1(CCCCC1)CC3)C(=O)[O-]
|
C13629244_decoy
|
WEE1
|
Decoy
| 0
| -8.98639
| -8.86
| -1.66
| -14.473831
| 112,827
|
Clc1ccc(OCC2=NN3C(=NN[C@@H]3[C@@H]3C=C(c4ccc(Cl)cc4)N=N3)S2)cc1
|
C39592886_decoy
|
MK14
|
Decoy
| 0
| -8.58602
| -6.59
| -1.19
| -4.525645
| 177,405
|
O=C1Nc2c(Cl)cc(Cl)cc2/C1=N\NC(=O)c1ccccc1O
|
C06513785_decoy
|
MK14
|
Decoy
| 0
| -9.85265
| -8.2
| -1.2
| -7.645668
| 165,165
|
CN1CCCc2cc([C@@H](CNC(=O)C(=O)NC3CCCC3)[NH+](C)C)ccc21
|
C13008518_decoy
|
MK14
|
Decoy
| 0
| -7.09278
| -5.37
| -2.27
| -4.039142
| 158,330
|
C[C@@H]([NH2+]C[C@H](O)Cn1c2c(c3cccc(Cl)c31)CCCC2)c1ccccc1
|
C28296804_decoy
|
MK14
|
Decoy
| 0
| -6.21876
| -6.78
| -4.98
| -3.797389
| 167,101
|
O=C(c1nn([C@@H]2CCS(=O)(=O)C2)c2c1CCCC2)N(Cc1ccc(Cl)cc1)C[C@@H]1CCCO1
|
C40987998_decoy
|
MK14
|
Decoy
| 0
| -7.34238
| -4.96
| -2.84
| -3.534762
| 189,263
|
CCn1c(SCc2csc(-c3ccccc3Cl)n2)nc2cc(S(N)(=O)=O)ccc21
|
C08708141_decoy
|
MK14
|
Decoy
| 0
| -8.72746
| -5.49
| -2.86
| -3.850939
| 178,376
|
CC1(C)CC(=O)C2=C(C1)N(c1nnc(SCC(N)=O)s1)C(N)=C(C#N)[C@H]2c1ccccc1
|
C39425929_decoy
|
MK14
|
Decoy
| 0
| -10.2401
| -6.68
| -1.53
| -5.114138
| 182,999
|
CSc1cc2c(cc1S(=O)(=O)C(C)C)/C(=C/c1ccccc1)N(F)C2
|
C39499336_decoy
|
MK14
|
Decoy
| 0
| -8.06809
| -4.39
| -1.84
| -3.675021
| 193,543
|
CCc1cccc(CC)c1N1C(=O)[C@@H]2[C@@H](C1=O)[C@@](C(=O)[O-])(c1ccccc1)[NH2+][C@H]2c1ccc(O)c(OC)c1
|
C33708589_decoy
|
MK14
|
Decoy
| 0
| -6.43075
| -5.94
| -4.38
| -3.847972
| 181,903
|
Cc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)c(C)n1-c1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1
|
C09264696_decoy
|
MK14
|
Decoy
| 0
| -7.81121
| -5.55
| -1.46
| -4.433569
| 189,227
|
O=C(N/N=C/C1=c2ccccc2=[NH+]C1)c1[nH]c2ccc(Cl)cc2c1-c1ccccc1
|
C39357549_decoy
|
MK14
|
Decoy
| 0
| -9.08516
| -6.11
| -3.29
| -4.121242
| 167,113
|
Cc1cccc(-n2[nH]c(C)c(C(c3ccccc3O)c3c(C)[nH]n(-c4cccc(C)c4)c3=O)c2=O)c1
|
C08456148_decoy
|
MK14
|
Decoy
| 0
| -6.13701
| -5.48
| -3.21
| -4.32435
| 177,815
|
Cc1cccc(COc2ccccc2[C@H]2c3sc(=O)[nH]c3S[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]23)c1
|
C47146938_decoy
|
MK14
|
Decoy
| 0
| -8.13167
| -6.93
| -2.21
| -6.496671
| 179,564
|
COc1ccc([C@H](CNC(=O)CN2C(=O)N[C@]3(CCCC[C@@H]3C)C2=O)[NH+]2CCCCC2)cc1
|
C36684928_decoy
|
MK14
|
Decoy
| 0
| -5.87107
| -6.47
| -1.63
| -4.289375
| 168,295
|
CC(C)c1ccc(/C=N/c2ccc(S(=O)(=O)Nc3ccc(I)cc3)cc2)cc1
|
C12482494_decoy
|
MK14
|
Decoy
| 0
| -7.2472
| -5.07
| -1.74
| -3.327413
| 172,930
|
C[C@H]1N[C@@H](n2cccc2)S[C@@H]1C(=O)NCCC1=c2cc(F)ccc2=[NH+]C1
|
C63294223_decoy
|
MK14
|
Decoy
| 0
| -8.32485
| -7.17
| -2.56
| -6.27244
| 162,016
|
O=C(COc1ccc(F)cc1)Nc1nnc(-c2cc(Cl)sc2Cl)o1
|
C38934610_decoy
|
MK14
|
Decoy
| 0
| -9.08127
| -5.33
| -2.44
| -4.133357
| 190,804
|
COc1cccc(/C=N/c2cccc(Br)c2)c1O
|
C05273506_decoy
|
MK14
|
Decoy
| 0
| -7.4369
| -4.76
| -0.69
| -3.578943
| 158,726
|
CSc1nc(Nc2ccc(S(=O)(=O)/N=C(/C)[O-])cc2)c2c3c(sc2n1)CCCC3
|
C12211601_decoy
|
WEE1
|
Decoy
| 0
| -10.0577
| -8.42
| -1.67
| -11.426619
| 116,499
|
CC[C@@H]1CO[C@H](C)CN1C(=O)c1cc(N)c(Cl)c(Cl)c1
|
C40304524_decoy
|
MK14
|
Decoy
| 0
| -8.01544
| -4.5
| -0.65
| -4.470367
| 159,047
|
C[C@@H](Sc1nnc(Nc2ccc(SC(F)F)cc2)s1)C(=O)Nc1ccccc1F
|
C36795555_decoy
|
MK14
|
Decoy
| 0
| -7.73651
| -4.73
| -3.73
| -3.776281
| 178,206
|
CCCOc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc(OCc3ccccc3)cc2)cc1
|
C21254147_decoy
|
MK14
|
Decoy
| 0
| -7.61149
| -5.3
| -2.81
| -3.90698
| 165,698
|
Cc1c(C(=O)OCc2nc(N)c3c4c(sc3n2)CCCCC4)sc2nc3n(c(=O)c12)CCC3
|
C10532819_decoy
|
MK14
|
Decoy
| 0
| -10.7981
| -6.17
| -2.06
| -5.165714
| 162,975
|
COc1c(F)cc(NC(=O)N(C)[C@@H](C)c2ccc(S(N)(=O)=O)cc2)cc1F
|
C56718073_decoy
|
MK14
|
Decoy
| 0
| -8.00491
| -4.48
| -2.92
| -3.612802
| 166,510
|
COC(=O)[C@H]([NH2+][C@H]1C2=C(CCCC2)C(=O)N1CCc1ccc(Cl)cc1)c1cccc(OC)c1
|
C09434847_decoy
|
MK14
|
Decoy
| 0
| -7.00094
| -4.62
| -4.7
| -3.276162
| 180,726
|
CC(=O)NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccc(-c3ccc(Cl)cc3Cl)o2)cc1
|
C14274129_decoy
|
MK14
|
Decoy
| 0
| -10.9655
| -8.15
| -2.12
| -6.173361
| 186,676
|
C[NH2+][C@@H](C)c1sc(-c2cc(Br)c(Br)o2)nc1C
|
C50359146_decoy
|
MK14
|
Decoy
| 0
| -9.19645
| -3.53
| -1.65
| -3.533993
| 165,955
|
CC[NH+](CC(=O)NCC(=O)Nc1ccc(F)c(F)c1F)Cc1ccc(Br)s1
|
C20814921_decoy
|
MK14
|
Decoy
| 0
| -7.14304
| -6.45
| -2.05
| -4.138649
| 171,033
|
Cc1coc2c1[C@@H](OC(=O)C(C)C)[C@@]1(C)[C@H](C2=O)[C@@H](O)CC[C@@H]1C
|
C36379000_decoy
|
MK14
|
Decoy
| 0
| -6.29468
| -4.73
| -1.36
| -2.684656
| 167,753
|
Cc1ccc(C(=O)Nc2ccon2)cc1NC(=O)c1cnc(NC(C)C)s1
|
CHEMBL403200_active
|
MK14
|
Active
| 1
| -9.45719
| -7.36
| -0.38
| -14.415625
| 157,364
|
Cc1ccc(C[NH+]2CCC(C[NH+](C)Cc3ccc(C#CCCO)cc3)CC2)o1
|
C12304214_decoy
|
MK14
|
Decoy
| 0
| -8.63763
| -5.52
| -2.16
| -4.902285
| 160,426
|
NS(=O)(=O)c1ccc(NC(=O)N2CCN(Cc3csc(-c4ccsc4)n3)CC2)cc1
|
C25453501_decoy
|
MK14
|
Decoy
| 0
| -8.89816
| -7.25
| -3.36
| -5.508238
| 162,188
|
COC(=O)[C@H](CC(C)C)n1c(CCl)nc2cc(Br)ccc21
|
C43436959_decoy
|
MK14
|
Decoy
| 0
| -7.02465
| -5.43
| -1.13
| -3.868997
| 174,662
|
COc1ccc2c(c1)=C[C@@H]([C@@H]1[NH2+]CCc3cc(OC)c(OC)cc31)C(=O)[NH+]=2
|
C40011055_decoy
|
CXCR4
|
Decoy
| 0
| -9.21429
| -7.5
| -0.58
| -7.172887
| 85,147
|
COc1ccc(/C=C/C(=O)N[C@@H](C)C(=O)NN2C(=O)NC3(CCC(C)CC3)C2=O)cc1
|
C36685036_decoy
|
MK14
|
Decoy
| 0
| -8.49311
| -5.16
| -1.1
| -3.839869
| 181,799
|
CCCCCCN(C(=O)Cc1ccccc1C)[C@@H](C(=O)NCS(=O)(=O)c1ccc(C)cc1)c1ccco1
|
C36509236_decoy
|
MK14
|
Decoy
| 0
| -5.79521
| -5.14
| -2.23
| -3.318578
| 164,998
|
O=C(Oc1ccc(Cl)c2cccnc12)[C@@H]1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2
|
C32666038_decoy
|
MK14
|
Decoy
| 0
| -9.29784
| -8.65
| -3.83
| -8.261796
| 185,042
|
CCCCN(C(=O)CN1CCN(C(=O)OCC)CC1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O
|
C34874303_decoy
|
MK14
|
Decoy
| 0
| -7.29626
| -6.6
| -3.34
| -4.951015
| 181,854
|
CCOc1cc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)ccc1OCc1ccc(Cl)cc1
|
C06196145_decoy
|
MK14
|
Decoy
| 0
| -8.08319
| -6.35
| -2.13
| -4.262676
| 179,294
|
O=C(CSc1nnc(-c2ccc(Cl)cc2)n1C1CCCCC1)NNC(=S)Nc1ccccc1
|
C09113689_decoy
|
WEE1
|
Decoy
| 0
| -8.99963
| -7.93
| -1.81
| -6.464625
| 113,708
|
C[C@@H]1CCc2c(sc3ncnc(SCC(=O)N/N=C/c4ccc5c(c4)OCO5)c23)C1
|
C01034571_decoy
|
MK14
|
Decoy
| 0
| -8.01228
| -5.4
| -2.87
| -4.010494
| 177,573
|
Cc1cc(C)cc(CNC(=O)[C@@H]2CN(C(=O)C(C)C)CC23CC[NH2+]CC3)c1
|
C39694692_decoy
|
MK14
|
Decoy
| 0
| -6.75158
| -5.66
| -2.35
| -3.464248
| 162,004
|
CCc1nnc(NC(=O)c2ccc([C@@H]3CCC[NH+]3CC(C)C)s2)s1
|
C20778012_decoy
|
CXCR4
|
Decoy
| 0
| -10.4494
| -7.24
| -2.48
| -4.256102
| 82,889
|
COc1cc(Nc2ncnc(-n3c(Nc4c(C)cccc4C)nc4ccccc43)n2)cc(OC)c1OC
|
CHEMBL270692_active
|
MK14
|
Active
| 1
| -6.31332
| -5.96
| -2.91
| -3.516662
| 157,737
|
O=C1N/C(=N/c2ccc(F)cc2)S/C1=C\c1ccc(O)cc1
|
C05376335_decoy
|
MK14
|
Decoy
| 0
| -3.94465
| -8.47
| -0.77
| -3.706624
| 187,432
|
COCCOC(=O)C1C(C)=NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc(OC)c(O)c1
|
C06015435_decoy
|
MK14
|
Decoy
| 0
| -8.10343
| -6.04
| -4.45
| -5.226518
| 181,478
|
CCC[NH+](Cc1ccc(C(O)(c2ccc(F)cc2)c2ccc(F)cc2)o1)Cc1cccc(OC)c1OC
|
C35745191_decoy
|
MK14
|
Decoy
| 0
| -7.54154
| -6.68
| -2.61
| -4.171544
| 180,694
|
Cc1ccc([C@@H]([NH2+]CC(=O)Nc2cc(Cl)ccc2-n2cncn2)c2cccs2)cc1
|
C09530623_decoy
|
MK14
|
Decoy
| 0
| -8.37089
| -5.75
| -3.02
| -4.144799
| 189,527
|
C[C@H]1C=C(/C=C(/C#N)C2[NH+]=c3ccccc3=[NH+]2)[C@H](C)N1c1cccc([N+](=O)[O-])c1
|
C39943301_decoy
|
CXCR4
|
Decoy
| 0
| -8.67664
| -7.27
| -1.33
| -3.804589
| 83,499
|
Cc1c(NC(=O)COC(=O)c2ccccc2SCC(=O)N2CCCC2)c(=O)n(-c2ccccc2)n1C
|
C12530461_decoy
|
MK14
|
Decoy
| 0
| -9.20456
| -7.41
| -3.51
| -7.175639
| 164,334
|
N/C(=N/O)[C@@H]1CCC[C@@H]1NS(=O)(=O)Cc1ccccc1
|
C61888210_decoy
|
WEE1
|
Decoy
| 0
| -6.89624
| -7.52
| -3.37
| -6.577457
| 112,498
|
COc1cccc([C@@H]2Nc3ccc([N+](=O)[O-])cc3[C@H]3c4ccccc4C[C@H]32)c1OC
|
C05065209_decoy
|
MK14
|
Decoy
| 0
| -5.58459
| -6.71
| -1.7
| -2.952442
| 189,876
|
COc1cccc(/C=N/Nc2nc3ccccc3c(=O)n2-c2ccccc2)c1O
|
C05662039_decoy
|
MK14
|
Decoy
| 0
| -5.78343
| -8.13
| -3.44
| -3.782645
| 182,254
|
Cc1ccc(C2=[NH+][C@@H](CSc3nnc(C4=c5ccccc5=[NH+]C4)o3)ON2)cc1F
|
C63180015_decoy
|
MK14
|
Decoy
| 0
| -10.4069
| -6.23
| -2.4
| -5.086397
| 167,698
|
C[C@@H](NC(=O)CCn1cnc2sc3c(c2c1=O)CCCC3)c1nnc2n1CCCCC2
|
C29255558_decoy
|
MK14
|
Decoy
| 0
| -6.88909
| -7.37
| -1.99
| -4.302466
| 163,898
|
CC[NH+]1CCc2c(sc3c2C(O)=N[C@@H](c2ccc(OC)c(Br)c2)N3)C1
|
C08927640_decoy
|
MK14
|
Decoy
| 0
| -7.77787
| -4.39
| -2.68
| -3.043263
| 171,873
|
O=C(C1=C(O)C(=O)N([C@@H]2CCS(=O)(=O)C2)[C@H]1c1ccccc1F)c1ccc(Cl)cc1
|
C11913816_decoy
|
MK14
|
Decoy
| 0
| -5.65182
| -5.33
| -2.68
| -3.022516
| 174,933
|
CC1CCN(C(=O)c2cn(C(C)C)cc(C(=O)NCC3(N4CCOCC4)CCCCC3)c2=O)CC1
|
C23128816_decoy
|
MK14
|
Decoy
| 0
| -6.88561
| -5.13
| -2.89
| -3.533409
| 192,899
|
COc1ccc(/N=C2\S[C@@](c3ccc(C)cc3)(C(F)(F)F)NC(=O)N2c2ccc(OC)cc2)cc1
|
C03177393_decoy
|
MK14
|
Decoy
| 0
| -5.6326
| -3.78
| -1.09
| -2.56358
| 184,885
|
CC[C@]1(C)Cc2ccccc2-c2nc(N/N=C/C3=Cc4ccccc4OC3)n(-c3ccc(C)cc3)c(=O)c21
|
C40035729_decoy
|
MK14
|
Decoy
| 0
| -7.7543
| -5.61
| -2.02
| -4.279686
| 172,953
|
O=C(Nc1cccc(I)c1)[C@@H]1CS[C@H](Cc2ccc(F)cc2)C(=O)N1
|
C25144139_decoy
|
MK14
|
Decoy
| 0
| -8.01418
| -5.3
| -1.38
| -3.646128
| 184,698
|
O=C1O[C@@H]2C=CC=C[C@H]2C=C1c1cn2cc(Cc3cccc(Cl)c3Cl)sc2n1
|
C01452990_decoy
|
MK14
|
Decoy
| 0
| -10.0848
| -5.5
| -0.15
| -4.033399
| 172,245
|
Cc1cc2c(cc1C)=[NH+][C@H](CSc1ccc(NC(=O)COc3ccccc3C)cc1)C(=O)[NH+]=2
|
C63751620_decoy
|
MK14
|
Decoy
| 0
| -7.8485
| -6.51
| -2.92
| -4.742744
| 189,416
|
Cc1ccc(-c2nn3c(C)nnc3s2)cc1NC(=S)NC(=O)c1ccc(F)cc1
|
C32127688_decoy
|
WEE1
|
Decoy
| 0
| -9.15658
| -9.2
| -1.63
| -8.353537
| 113,627
|
COC(=O)c1c(NC(=O)CC(c2ccccc2)c2ccccc2)sc2c1CC(C)(C)[NH2+]C2(C)C
|
C38806156_decoy
|
WEE1
|
Decoy
| 0
| -9.03746
| -7.75
| -1.25
| -7.930073
| 111,478
|
O=C(NCCC1=c2ccccc2=[NH+]C1)C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1
|
C63486384_decoy
|
MK14
|
Decoy
| 0
| -6.80852
| -5.59
| -2.83
| -4.610961
| 182,816
|
CCC[C@@H](C)C(=O)N1C[C@H](C(=O)NCc2cccc(C)c2C)C2(CC[NH2+]CC2)C1
|
C39667462_decoy
|
MK14
|
Decoy
| 0
| -6.67878
| -4.18
| -3.14
| -2.914356
| 160,899
|
CCOC(=O)c1c(NC(=O)/C=C/c2ccc(C(C)C)cc2)sc2c1CCCC2
|
C01776645_decoy
|
MK14
|
Decoy
| 0
| -9.53604
| -5.61
| -1.28
| -5.586037
| 189,628
|
COc1ccc([C@@H]2C3=C([NH+]=C4N=C(SC)NN42)c2cc(Cl)ccc2O[C@@H]3c2ccc(F)cc2)cc1
|
C02251945_decoy
|
MK14
|
Decoy
| 0
| -7.97134
| -5.24
| -2.21
| -3.631822
| 175,697
|
CC1=C(C)[C@@H](c2nc3cc4c(cc3[nH]2)OCCO4)[C@H](N)S1
|
C39575061_decoy
|
WEE1
|
Decoy
| 0
| -9.42114
| -4.52
| 0.11
| -3.17781
| 115,538
|
COC(=O)c1ccccc1NC(=S)N(Cc1ccc(N(C)C)cc1)C1CC(C)(C)[NH2+]C(C)(C)C1
|
C59092630_decoy
|
WEE1
|
Decoy
| 0
| -8.99608
| -8.49
| -2.81
| -9.130251
| 113,797
|
C=CCN1C(=O)N[C@H](c2ccc(C)cc2)C(C(=O)OCC)=C1C[NH+]1CCCN(C(=O)NCCC)CC1
|
C36019115_decoy
|
MK14
|
Decoy
| 0
| -6.66333
| -4.42
| -4.77
| -3.532463
| 180,795
|
CCC(C)(C)n1nnnc1[C@H](c1cc2ccc(C)cc2[nH]c1=O)[NH+]1CCN(c2ccc(F)cc2)CC1
|
C06077794_decoy
|
MK14
|
Decoy
| 0
| -8.12955
| -4.9
| -2.26
| -3.622049
| 191,872
|
Clc1ccc(-c2noc(CSc3nnc4n3CCCCC4)n2)cc1
|
C07426227_decoy
|
MK14
|
Decoy
| 0
| -8.31167
| -5.46
| -1.47
| -4.60709
| 171,733
|
CCCCC(=O)NC(=S)Nc1nc(-c2ccc(Br)cc2)cs1
|
C06203204_decoy
|
MK14
|
Decoy
| 0
| -10.3442
| -3.8
| -1.73
| -4.261433
| 178,128
|
C[C@@H]1CCCN(c2nc3ccccc3n(Cc3nc(C4CC4)no3)c2=O)C1
|
C40841360_decoy
|
MK14
|
Decoy
| 0
| -7.72631
| -6.15
| -1.63
| -4.311472
| 171,801
|
CC(C)=C1[C@H]2CC[C@@H]1[C@@H](C(=O)NNC(=O)c1csc3c1CC[C@H](C(C)(C)C)C3)[C@@H]2C(=O)[O-]
|
C20161394_decoy
|
MK14
|
Decoy
| 0
| -7.66498
| -4.65
| -2.64
| -3.357098
| 186,230
|
COc1ccc2cc3n(c2c1)C[C@](C)(C(=O)NC1CCCCC1)N(c1cccc(SC)c1)C3=O
|
C20902925_decoy
|
MK14
|
Decoy
| 0
| -6.86354
| -4.54
| -4.79
| -3.259021
| 184,545
|
Cc1cccc(CSc2nnc(N/N=C/c3cc(Br)cc(Br)c3[O-])n2N)c1
|
C21320418_decoy
|
MK14
|
Decoy
| 0
| -8.11456
| -5.82
| -2.61
| -4.409352
| 186,534
|
Cc1ccccc1C(=O)Oc1ccc2c(c1)OC(N)=C(C#N)[C@@H]2c1cccc(OCc2ccc(F)cc2)c1
|
C38686839_decoy
|
MK14
|
Decoy
| 0
| -7.19793
| -6.66
| -1.63
| -4.772161
| 180,598
|
Cc1ccc(C)c(NC(=O)[C@H](C)OC(=O)/C=C/c2ccc(Cl)cc2)c1
|
C15688717_decoy
|
MK14
|
Decoy
| 0
| -8.09795
| -4.93
| -1.91
| -4.931586
| 188,163
|
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