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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
⌀ |
|---|---|---|---|---|---|---|---|---|---|
CSC1=C[C@H]2C[NH+]3N[P@@](=O)(c4ccccc4O)OC[C@@H]3C[C@@H]2C=C1S(=O)(=O)Oc1ccccc1
|
C39467574_decoy
|
WEE1
|
Decoy
| 0
| -9.36474
| -6.19
| -2.51
| -5.61925
| 111,668
|
Cc1nc2cc(NC(=O)[C@@H]3C[C@H](Sc4nc5ccccc5[nH]4)C[NH+]3CC3CCCCC3)ccc2s1
|
C11912044_decoy
|
MK14
|
Decoy
| 0
| -8.1535
| -7.47
| -4.22
| -5.495209
| 160,778
|
C[C@@H](NC(=O)CCCNC(=O)C(C)(C)C)c1cc(F)c(Cl)cc1Cl
|
C55473307_decoy
|
MK14
|
Decoy
| 0
| -8.5676
| -5.35
| -3.7
| -4.292043
| 178,917
|
Cc1ccc(/C=C2/Sc3ccc(C(=O)N[C@@H](C)CCc4ccccc4)cc3NC2=O)cc1
|
C20355261_decoy
|
MK14
|
Decoy
| 0
| -9.29305
| -5.57
| -0.26
| -4.426999
| 169,198
|
CCn1c(SCC(=O)Nc2cc(Cl)c(Cl)cc2Cl)nnc1[C@H]1C[C@@H]1c1ccc(Cl)cc1
|
C20214320_decoy
|
MK14
|
Decoy
| 0
| -9.85994
| -6.87
| -2.49
| -5.143501
| 179,445
|
CCCCNC(=O)[C@@H]1[NH+]=c2cc(C)ccc2=C1Sc1ccc(Cl)cc1
|
C63530669_decoy
|
MK14
|
Decoy
| 0
| -6.13279
| -4.18
| -1.37
| -2.994521
| 167,266
|
Cc1cc2c(cc1S(=O)(=O)N1CCC(C(=O)NC(C)(C)C)CC1)O[C@@H](C)C(=O)N2
|
C32958862_decoy
|
WEE1
|
Decoy
| 0
| -8.3912
| -8.74
| -1.03
| -12.980782
| 112,325
|
CC(=O)N[C@H](Cc1cccc(C)c1)C(=O)NC1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1
|
C13565560_decoy
|
WEE1
|
Decoy
| 0
| -7.89908
| -8.8
| -2.87
| -7.794933
| 116,312
|
N#CC1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1ccccc1OCc1ccc(Cl)cc1
|
C04994420_decoy
|
MK14
|
Decoy
| 0
| -7.27285
| -5.23
| -0.86
| -3.382341
| 177,680
|
C#CCn1/c(=N/C(=O)c2cc(=O)c3ccccc3o2)sc2ccc(Cl)c(Cl)c21
|
C08957807_decoy
|
MK14
|
Decoy
| 0
| -10.2527
| -4.91
| -1.07
| -3.83261
| 181,274
|
C[C@@H]1CCC[NH+]([C@@H](C)CNC(=O)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)C1
|
C46364863_decoy
|
MK14
|
Decoy
| 0
| -6.87528
| -4.97
| -3.5
| -3.394114
| 161,351
|
COc1ccc(-c2n[nH]c(SCC(=O)N3N=C(c4cccs4)C[C@@H]3c3cccs3)n2)cc1
|
C24639616_decoy
|
MK14
|
Decoy
| 0
| -7.89815
| -5.34
| -3.63
| -4.021052
| 185,941
|
O=[N+]([O-])c1ccccc1[C@@H]1Nc2ccc(S(=O)(=O)N3CCc4ccccc43)cc2[C@@H]2C=CC[C@H]21
|
C20713111_decoy
|
MK14
|
Decoy
| 0
| -6.94793
| -6.71
| -0.28
| -4.652745
| 177,541
|
Cc1ccc(C)c(OCC(=O)NNC(=S)NCC(F)(F)F)c1
|
C64081048_decoy
|
MK14
|
Decoy
| 0
| -6.38821
| -5.37
| -3.23
| -3.402907
| 179,167
|
Cc1cc(C)c2c(N)c(C(=O)O[C@@H](C)C(=O)Nc3ccccc3-c3ccccc3)sc2n1
|
C10645082_decoy
|
MK14
|
Decoy
| 0
| -5.72179
| -6.16
| -2.01
| -3.580807
| 193,316
|
Cc1ccccc1NC(=O)[C@@H](CC1=c2ccccc2=[NH+]C1)NC(=O)C(c1ccccc1)c1ccccc1
|
C63182518_decoy
|
MK14
|
Decoy
| 0
| -6.37927
| -5.7
| -3.65
| -3.648637
| 189,709
|
CCOC(=O)c1c(NC(=O)CO/N=C2\C=CN=C3[C@H]2C(=O)N(C)C(=O)N3C)sc2c1CCCC2
|
C39729162_decoy
|
MK14
|
Decoy
| 0
| -6.75691
| -5.52
| -3.91
| -3.71108
| 193,116
|
COc1cc2c3c(c1OC)Cc1cc(=O)c(OC)cc(c1-3)[C@H](NC(=O)C(F)(F)F)CC2
|
C22067278_decoy
|
MK14
|
Decoy
| 0
| -6.48843
| -6.1
| -1.3
| -3.664077
| 174,941
|
O=C(N/N=C/c1nc(-c2ccccc2)oc1Cl)c1cc2ccccc2cc1O
|
C59378365_decoy
|
MK14
|
Decoy
| 0
| -8.21682
| -5.55
| -2.48
| -3.784958
| 180,465
|
NC(=O)c1c(NC(=O)CSc2nnc(N3CCCCC3)n2-c2ccccc2)sc2c1CCCC2
|
C12543749_decoy
|
MK14
|
Decoy
| 0
| -6.93032
| -5.36
| -3.46
| -4.827085
| 186,635
|
CC(C)(C)NC(=O)[C@@H](c1ccc(O)cc1)N(Cc1ccco1)C(=O)[C@H]1CCCN1C(=O)OCc1ccccc1
|
C36493995_decoy
|
MK14
|
Decoy
| 0
| -6.1913
| -5.78
| -4.35
| -3.769867
| 181,948
|
C[C@@H]1NN(CC(=O)NCC2[NH+]=c3ccccc3=[NH+]2)[C@@H](C)[C@H]1Br
|
C63529250_decoy
|
CXCR4
|
Decoy
| 0
| -8.35992
| -8.57
| -3.11
| -8.359797
| 83,725
|
CCCCOc1c(Cl)cc([C@@H](C[NH3+])[NH+]2CCCC2)cc1OC
|
C32087752_decoy
|
CXCR4
|
Decoy
| 0
| -8.61423
| -6.45
| -4.13
| -8.068327
| 82,987
|
CCOC(=O)C1=C(CN2CCC(NC(=O)OC(C)(C)C)CC2)NC(=O)N[C@H]1c1cccs1
|
C57416069_decoy
|
MK14
|
Decoy
| 0
| -8.86059
| -6.37
| -1.28
| -4.749826
| 181,163
|
O=C1NC(=O)c2c1c(-c1c(Cl)cccc1Cl)cc1c2c2cc(O)ccc2n1CCC(=O)N1CCOCC1
|
CHEMBL486101_active
|
WEE1
|
Active
| 1
| -12.6906
| -13.17
| -0.56
| -14.39005
| 110,881
|
COc1ccc([C@]2(C)NC(=O)N(CC(=O)NNC(=O)[C@H](C)Oc3ccc4ccccc4c3)C2=O)cc1
|
C18051050_decoy
|
MK14
|
Decoy
| 0
| -6.28265
| -5.22
| -3.51
| -3.88933
| 166,390
|
Cc1cccc(-n2c(=O)c3ccccc3n3c(SCC(=O)NC4(C#N)CCCCC4)nnc23)c1C
|
C22021883_decoy
|
MK14
|
Decoy
| 0
| -9.00997
| -6.15
| -2.87
| -4.980108
| 168,249
|
COc1cc2c(c3oc(=O)c(CC(=O)Nc4cccc(F)c4)c(C)c13)CCC(C)(C)O2
|
C13689773_decoy
|
MK14
|
Decoy
| 0
| -6.5287
| -6.28
| -1.24
| -3.98798
| 189,932
|
COC(=O)[C@@H]1[NH+]=c2cc(OC)ccc2=C1NC(=O)CCN1CC[NH+](C2CCCCC2)CC1
|
C38664286_decoy
|
CXCR4
|
Decoy
| 0
| -8.83893
| -7.93
| -0.27
| -10.170876
| 82,792
|
CCCOc1ccc(/C=C2\S/C(=N\c3ccc(C)cc3O)NC2=O)cc1
|
C16937247_decoy
|
MK14
|
Decoy
| 0
| -9.07244
| -7.99
| -1.27
| -7.216169
| 186,437
|
C[C@H](C(=O)Nc1sccc1C(N)=O)[NH+]1CCC(c2nc3ccccc3s2)CC1
|
C08533047_decoy
|
MK14
|
Decoy
| 0
| -9.23538
| -5.34
| -1.17
| -5.102682
| 159,476
|
CC(=O)NC1=C(C#N)[C@H](c2ccccc2Cl)c2c(ccc3ccccc23)O1
|
C36612729_decoy
|
MK14
|
Decoy
| 0
| -6.23752
| -7.28
| -4.78
| -3.651184
| 159,758
|
Cc1ccc(OC[C@H](O)C[NH2+]CCC[NH+](C)C)c(Br)c1
|
C37851710_decoy
|
CXCR4
|
Decoy
| 0
| -8.65036
| -6.37
| -1.06
| -9.178292
| 85,711
|
Oc1cccc([C@@H]2c3[nH]c4ccccc4c3CCN2Cc2cccc3nccnc23)c1
|
C20785381_decoy
|
MK14
|
Decoy
| 0
| -7.36532
| -5.99
| -1.73
| -3.428764
| 186,394
|
CNS(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccc(C)s3)ns2)o1
|
C67174443_decoy
|
WEE1
|
Decoy
| 0
| -10.0226
| -8.38
| -0.21
| -8.357847
| 112,302
|
CNS(=O)(=O)c1cccc([C@H](C)NC(=O)N2CC3C[C@@H]4CC2C[C@H](C3)C4)c1
|
C67469723_decoy
|
MK14
|
Decoy
| 0
| -8.79136
| -2.85
| -2.6
| -4.895265
| 192,571
|
O=C1S/C(=C/c2ccccc2)C(=O)N1C[C@H](O)Cn1c2ccc(Cl)cc2c2cc(Cl)ccc21
|
C06445969_decoy
|
MK14
|
Decoy
| 0
| -7.61343
| -5.66
| -1.7
| -3.615121
| 173,036
|
CC1(C)CN(I)C(=O)N1CC1(C2CCCCC2)CCN(Cl)CC1
|
C39486982_decoy
|
MK14
|
Decoy
| 0
| -7.98734
| -4.39
| -3.4
| -2.596616
| 172,313
|
C[C@@H](C(=O)NC(N)=O)[NH+](C)Cc1ccc(OCc2ccc(Cl)cc2)cc1
|
C12905607_decoy
|
CXCR4
|
Decoy
| 0
| -8.52366
| -7.86
| -2.15
| -7.651403
| 84,843
|
COc1cc(C)cc2oc(=O)c(CC(=O)NCC3(N4CC[NH+](C)CC4)CCCCC3)c(C)c12
|
C22933392_decoy
|
MK14
|
Decoy
| 0
| -6.98085
| -5.74
| -2.28
| -3.496092
| 165,307
|
COc1ccc2c(c1)=C1CCN(C(=O)Nc3cccc(SC)c3)[C@@H](c3ccc(F)cc3)[C@H]1[NH+]=2
|
C64623204_decoy
|
MK14
|
Decoy
| 0
| -7.28339
| -5.13
| -1.87
| -4.202542
| 170,470
|
c1cncc(-c2nc(Sc3ncnc4sccc34)c3c4c(sc3n2)CCC4)c1
|
C13008286_decoy
|
MK14
|
Decoy
| 0
| -6.96806
| -5.36
| -4.93
| -3.133958
| 170,044
|
Cc1ccc(CN2C(=O)[C@@]3(CC(=O)Nc4[nH]ncc43)c3ccccc32)cc1
|
C20744491_decoy
|
MK14
|
Decoy
| 0
| -5.9201
| -7.91
| -0.71
| -3.462862
| 170,404
|
Cc1ccc(CNC(=O)[C@H]2CN(C(=O)Cc3ccc(C)cc3)CC23CC[NH2+]CC3)cc1
|
C39634443_decoy
|
MK14
|
Decoy
| 0
| -7.44884
| -4.72
| -2.16
| -3.449947
| 173,340
|
CCn1c(NCCc2ccccc2)c(/C=C2/SC(=S)N(Cc3ccccc3)C2=O)c(C)c(C#N)c1=O
|
C39851329_decoy
|
MK14
|
Decoy
| 0
| -3.07311
| -5.53
| -2.98
| -2.596725
| 180,961
|
Cc1cc(S(=O)(=O)N2CCCC2)ccc1N
|
C11755771_decoy
|
WEE1
|
Decoy
| 0
| -6.69184
| -6.78
| -2.12
| -6.661724
| 116,959
|
Cc1cc(I)ccc1NC(=O)CCC(=O)N/N=C/c1cc([N+](=O)[O-])ccc1O
|
C36020495_decoy
|
MK14
|
Decoy
| 0
| -7.384
| -6.6
| -3.79
| -4.310054
| 162,256
|
C[C@@H](OC(=O)c1ccccc1O)C(=O)Nc1nc(-c2ccccc2)cs1
|
C03301246_decoy
|
MK14
|
Decoy
| 0
| -7.78588
| -5.41
| -1.69
| -4.542876
| 165,727
|
O=C(CSc1nc2ccc(NC(=O)C(F)(F)F)cc2s1)c1ccc([N+](=O)[O-])cc1
|
C59857640_decoy
|
MK14
|
Decoy
| 0
| -6.9554
| -5.57
| -0.77
| -3.803545
| 191,569
|
CC[C@@H]([NH3+])Cc1cc(Cl)ccc1OCCn1cc[nH+]c1C
|
C49331401_decoy
|
CXCR4
|
Decoy
| 0
| -7.80665
| -6.91
| -0.5
| -8.963072
| 83,019
|
O=C(Nc1ccc(CCC2[NH+]=c3ccccc3=[NH+]2)cc1)[C@@H]1Cc2ccccc2OC1=O
|
C63600656_decoy
|
MK14
|
Decoy
| 0
| -8.12668
| -5.97
| -2.65
| -4.661044
| 162,107
|
Cc1ccc(-c2nc3cc(NC(=S)NC(=O)c4ccc5c(c4)OCCO5)ccc3o2)cc1C
|
C14269416_decoy
|
WEE1
|
Decoy
| 0
| -11.3164
| -10.26
| -3.34
| -9.200467
| 113,669
|
COc1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3ccc(C(C)C)cc3)[nH]c2=O)cc1Cl
|
C20861025_decoy
|
MK14
|
Decoy
| 0
| -8.34641
| -5.29
| -2.81
| -4.413209
| 183,992
|
CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)COC(=O)c1cc(NS(=O)(=O)c2cccs2)ccc1O
|
C34657459_decoy
|
MK14
|
Decoy
| 0
| -8.27642
| -5.93
| -3.1
| -4.301587
| 180,638
|
Cc1ccc(NC(=O)[C@@H]2C(=O)C[C@](C)(O)[C@@H](C(=O)Nc3ccc(C)cc3C)[C@H]2c2ccncc2)c(C)c1
|
C35074101_decoy
|
MK14
|
Decoy
| 0
| -7.33237
| -5.06
| -3.53
| -3.549128
| 177,807
|
O=S(=O)(N[C@@H]1CCCC[C@H]1O)c1ccc2c(c1)CCCN2
|
C52010982_decoy
|
WEE1
|
Decoy
| 0
| -8.75393
| -8.71
| -1.52
| -7.533231
| 112,686
|
O=C(C[C@@H]1C(=O)NCC[NH+]1Cc1ccc2ccccc2c1)NCCc1cscn1
|
C20514814_decoy
|
MK14
|
Decoy
| 0
| -9.15749
| -5.17
| -3.36
| -4.26055
| 192,489
|
C[C@H](NC(=O)/C(C#N)=c1\s/c(=C/c2ccc(-c3ccccc3)o2)c(=O)n1-c1ccccc1)c1ccccc1
|
C08828082_decoy
|
MK14
|
Decoy
| 0
| -7.1442
| -7.17
| -3.64
| -4.366441
| 179,526
|
CCCCn1cnc2sc3c(c2c1=O)CC[C@H]([NH2+]CC1(N2CC[NH+](C)CC2)CCCCC1)C3
|
C23361557_decoy
|
MK14
|
Decoy
| 0
| -9.27989
| -6.75
| -1.97
| -8.59509
| 162,094
|
Cc1ccc(C(=O)N2CCN(c3ccc(NC(=S)NC(=O)c4cc(C)cc(C)c4)cc3)CC2)cc1
|
C22744656_decoy
|
WEE1
|
Decoy
| 0
| -7.95514
| -8.29
| -3.09
| -5.935879
| 115,251
|
C=CCOc1cccc([C@H]2C(C#N)=C(N)Oc3cc(OC(=O)COc4ccc(C(C)(C)C)cc4)ccc32)c1
|
C38684582_decoy
|
MK14
|
Decoy
| 0
| -7.88246
| -6.23
| -4.07
| -5.473788
| 181,254
|
C[C@]12C[C@H]([NH+]3CCOCC3)[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](O)[C@@H]([NH+]3CCCC3)C[C@@H]12
|
C22011078_decoy
|
MK14
|
Decoy
| 0
| -7.97624
| -5.22
| -2.14
| -3.143516
| 159,776
|
Cc1cc(O)c(CN2CCN(c3cccc[nH+]3)CC2)c2c1C(=O)/C(=C/c1cccc(Br)c1)O2
|
C41585847_decoy
|
MK14
|
Decoy
| 0
| -7.57606
| -6.1
| -1.54
| -3.602247
| 172,911
|
CC(=O)N(CCC1=c2ccccc2=[NH+][C@@H]1C)[C@@H](C(=O)Nc1c(C)cccc1C)c1ccc(Cl)cc1
|
C63506923_decoy
|
MK14
|
Decoy
| 0
| -5.58568
| -4.93
| -4.11
| -4.007099
| 161,567
|
Nc1c(Nc2ccc(Br)cc2)ncnc1Oc1ccc2ccccc2c1
|
C40687825_decoy
|
MK14
|
Decoy
| 0
| -6.52834
| -5.55
| -0.69
| -3.407949
| 191,355
|
Cc1cc(C)c(NC(=O)CSCC2[NH+]=c3ccccc3=[NH+]2)c(C)c1
|
C63533476_decoy
|
CXCR4
|
Decoy
| 0
| -8.46707
| -8.96
| -2.58
| -8.843314
| 83,825
|
Cc1ccc(OCCOc2ccc(Br)cc2/C=N\O)c(C)c1
|
C11828215_decoy
|
MK14
|
Decoy
| 0
| -8.21062
| -5.08
| -3.04
| -4.497488
| 188,145
|
CC(C)CC(=O)NNC(=O)c1nn(-c2ccc(F)cc2)c2c1CCCCC2
|
C14337510_decoy
|
MK14
|
Decoy
| 0
| -7.42166
| -4.89
| -1.74
| -4.394069
| 178,784
|
CC1=C(C#N)c2nc(N)c(C#N)c(C)c2/C1=C/c1ccc(OCc2ccccc2)cc1
|
C23411418_decoy
|
MK14
|
Decoy
| 0
| -6.82793
| -5.96
| -1.17
| -3.335398
| 186,395
|
CC(C)(C)c1ccc([C@@H]2NC(=O)N[C@](O)(C(F)(F)F)[C@@H]2C(=O)c2cccs2)cc1
|
C11024106_decoy
|
MK14
|
Decoy
| 0
| -7.29304
| -4.69
| -1.11
| -3.358036
| 177,282
|
O=C(/C=C1/CS[C@H](SCC(=O)Nc2ccc(Cl)cc2)N1)NCCC1=c2ccccc2=[NH+]C1
|
C64652821_decoy
|
CXCR4
|
Decoy
| 0
| -11.3813
| -8.38
| -4.71
| -4.879737
| 82,678
|
NNC(=O)[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1)C12CC3CC(CC(C3)C1)C2
|
C05073739_decoy
|
MK14
|
Decoy
| 0
| -6.29627
| -5.26
| -2.61
| -4.136363
| 190,673
|
CSc1nncn1-c1cccc(NS(=O)(=O)c2c(C)c(C)c(C)c(C)c2C)c1
|
C12521416_decoy
|
MK14
|
Decoy
| 0
| -7.023
| -6.03
| -3.59
| -3.527917
| 172,039
|
CC(C)C[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1)C(=O)Nc1ccc(C(C)C)cc1
|
C35374841_decoy
|
MK14
|
Decoy
| 0
| -8.58669
| -5.28
| -2.93
| -5.105722
| 187,353
|
CN(C)C(=O)C1(C)COC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(NCc4ccccn4)n3)[nH]2)OC1
|
CHEMBL309802_active
|
MK14
|
Active
| 1
| -7.21481
| -5.83
| -3.07
| -4.57871
| 157,367
|
CCOc1cc(C(=O)Nc2sc3c(c2C(=O)OC)CC(C)(C)[NH2+]C3(C)C)cc(OCC)c1OCC
|
C38806066_decoy
|
MK14
|
Decoy
| 0
| -10.2637
| -4.92
| -2.64
| -5.924496
| 168,346
|
Nc1c[nH+]c2ccc(Br)cc2c1NC[C@@H]1CCOC1
|
C61146737_decoy
|
MK14
|
Decoy
| 0
| -5.90748
| -4.54
| -0.82
| -2.732288
| 167,565
|
NC(=S)C1=C(N)Oc2c(c(=O)oc3ccccc23)[C@@H]1c1ccc(Br)cc1
|
C05954980_decoy
|
MK14
|
Decoy
| 0
| -7.39743
| -6.61
| -0.44
| -3.5269
| 174,025
|
CC[C@@H](C)NC(=O)NCCc1cc2cc(OC)c(Cl)cc2[nH]c1=O
|
C62222594_decoy
|
MK14
|
Decoy
| 0
| -6.67933
| -4.65
| -1.53
| -3.423275
| 189,108
|
C[NH+](CCNC(=O)CC1CCN(C(=O)[C@H]2C=c3ccccc3=[NH+]2)CC1)C1CCCCC1
|
C63737892_decoy
|
MK14
|
Decoy
| 0
| -8.43249
| -7.28
| -4.32
| -4.771745
| 168,151
|
CCC[C@@H](C)C(=O)N1C[C@@H](C(=O)NCCc2c[nH]c3ccc(C)cc23)C2(CC[NH2+]CC2)C1
|
C39655791_decoy
|
MK14
|
Decoy
| 0
| -6.38407
| -6.85
| -1.9
| -4.127036
| 174,396
|
Cc1cc(C)c(NC(=O)CNC(=O)CN2C(=O)NC3(CCC(C(C)(C)C)CC3)C2=O)c(C)c1
|
C36727634_decoy
|
MK14
|
Decoy
| 0
| -7.66916
| -5.92
| -2.94
| -5.397191
| 168,697
|
CCOC(=O)C1=C(C)N=C2SC(/C([O-])=N/c3ccc(Cl)cc3)=CC(=O)N2[C@H]1c1cc(OC)c(OC)c(OC)c1
|
C01442109_decoy
|
MK14
|
Decoy
| 0
| -7.87037
| -4.39
| -3.26
| -3.801173
| 186,117
|
CCOC(=O)c1c(/[NH+]=c2\oc3ccccc3cc2C(=O)Nc2ccccc2F)sc2c1CCCC2
|
C02088698_decoy
|
MK14
|
Decoy
| 0
| -6.98949
| -5.22
| -4.33
| -3.528244
| 191,816
|
CC(C)c1ccc(O[C@@H](C)C(=O)Oc2ccc3c(c2)OC(N)=C(C#N)[C@@H]3c2cccc(Cl)c2)cc1
|
C38651251_decoy
|
MK14
|
Decoy
| 0
| -7.69538
| -6.21
| -2.62
| -5.334109
| 180,645
|
CC[C@H]1CO[C@@H](C)CN1[C@@H](c1cccc(Br)c1)[C@H]([NH3+])CC
|
C43020720_decoy
|
MK14
|
Decoy
| 0
| -6.27025
| -3.59
| -1.26
| -2.821775
| 159,381
|
C[C@H]([NH3+])[C@@H]1CCCCN1C(=O)c1cc(Br)cn1C1CC1
|
C63192800_decoy
|
MK14
|
Decoy
| 0
| -8.23451
| -5.37
| -1.97
| -3.781508
| 158,820
|
CCOC(=O)c1c(NC(=O)[C@@H]2COc3ccccc3C2)sc2c1CCCC2
|
C08843833_decoy
|
MK14
|
Decoy
| 0
| -7.79191
| -4.78
| -3.61
| -4.056593
| 190,738
|
O=C(Nc1nc2c(s1)CC[C@@H]2C(=O)NCC1CCCCC1)c1ccc2c(c1)OCO2
|
C09300964_decoy
|
WEE1
|
Decoy
| 0
| -8.72505
| -9.66
| -1.27
| -12.595888
| 110,911
|
Cc1cc(C(=O)[O-])cc(S(=O)(=O)NNC(=O)c2ccc(-n3c(C)ccc3C)cc2)c1C
|
C13078648_decoy
|
WEE1
|
Decoy
| 0
| -8.31591
| -10.57
| -1.67
| -8.717688
| 113,457
|
C=CCOc1cccc([C@@H]2C(C#N)=C(N)Oc3cc(OC(=O)[C@@H]4COc5ccccc5O4)ccc32)c1
|
C38701061_decoy
|
MK14
|
Decoy
| 0
| -7.54872
| -7.01
| -2.36
| -4.522736
| 191,152
|
C[C@]12C(=O)N(CCCCCO)CC(=O)N1C[C@@H](c1ccc(Br)cc1)C1=c3ccccc3=[NH+][C@@H]12
|
C63372754_decoy
|
MK14
|
Decoy
| 0
| -8.19171
| -7.06
| -1.78
| -5.795241
| 179,868
|
C=CC[NH+](CC=C)Cc1c(O)ccc2c(=O)c(Oc3ccccc3Cl)c(C(F)(F)F)oc12
|
C01871080_decoy
|
MK14
|
Decoy
| 0
| -8.20128
| -5.68
| -4.16
| -3.785543
| 180,674
|
Cc1ccc(-c2csc3nc(CSc4nc(-c5ccccc5F)n[nH]4)[nH]c(=O)c23)s1
|
C57781985_decoy
|
MK14
|
Decoy
| 0
| -9.05144
| -8.37
| -2.6
| -8.060128
| 177,114
|
C[C@@H](OC[C@@H](O)C[NH+](C)CC(=O)NC(C)(C)C)c1ccc(Cl)cc1
|
C53402338_decoy
|
CXCR4
|
Decoy
| 0
| -8.48918
| -7.54
| -2.1
| -10.17889
| 86,010
|
C[C@H](S[C@@H]1NN=C(C2=c3ccccc3=[NH+]C2)N1c1ccc(Cl)cc1)C(=O)Nc1cccc(Cl)c1
|
C39945691_decoy
|
WEE1
|
Decoy
| 0
| -8.87723
| -9.43
| -2.87
| -7.953338
| 111,498
|
Nc1c(Nc2ccc(OC(F)(F)F)cc2)ncnc1Sc1cccc2cccnc12
|
C40799886_decoy
|
MK14
|
Decoy
| 0
| -6.32661
| -7.55
| -1.77
| -5.353741
| 193,313
|
O=C(CCc1ncc(-c2ccc(Cl)cc2)o1)NC[C@H](c1ccccc1Cl)[NH+]1CCCC1
|
C27345455_decoy
|
MK14
|
Decoy
| 0
| -6.32771
| -6.48
| -3.52
| -3.863127
| 174,333
|
CCNC(=S)NNC(=O)c1cc(-c2cc(C)ccc2C)nc2ccccc12
|
C08828888_decoy
|
MK14
|
Decoy
| 0
| -6.62427
| -5.97
| -2.43
| -3.62204
| 188,193
|
Cc1nc2ccccc2nc1C[NH+]1CCOc2ccc(C3(O)CCN(c4ccccc4F)CC3)cc2C1
|
C12130145_decoy
|
MK14
|
Decoy
| 0
| -7.93079
| -6.17
| -2.32
| -3.678741
| 191,827
|
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