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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
⌀ |
|---|---|---|---|---|---|---|---|---|---|
CCn1cc([C@@H](O)C[NH+]2CCC3(CC2)C[C@@H](O)c2cc(C)c(C)cc2O3)c2ccccc21
|
C19524757_decoy
|
MK14
|
Decoy
| 0
| -7.75729
| -5.39
| -2.51
| -3.440068
| 160,881
|
CCC(C)(C)n1nnnc1[C@H](c1cc2c(C)ccc(C)c2[nH]c1=O)[NH+]1CCN(c2ccc([N+](=O)[O-])cc2)CC1
|
C06077658_decoy
|
MK14
|
Decoy
| 0
| -6.78713
| -5.43
| -4.47
| -3.523666
| 162,425
|
O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)[C@H]1Cc2cc(Cl)ccc2O1
|
C35392652_decoy
|
MK14
|
Decoy
| 0
| -8.0746
| -7.25
| -2.38
| -5.074251
| 191,694
|
C[NH+]1CCN([C@@H](CNc2nc(-c3cccnc3)nc3sc4c(c23)CCCC4)c2cccs2)CC1
|
C22917274_decoy
|
WEE1
|
Decoy
| 0
| -11.4251
| -5.66
| -2.86
| -7.001206
| 116,167
|
C=CCOc1c(Br)cc(Br)cc1/C=C(\C#N)C1[NH+]=c2ccccc2=[NH+]1
|
C39702208_decoy
|
MK14
|
Decoy
| 0
| -7.31193
| -4.84
| -0.83
| -3.581667
| 158,137
|
Cc1nc([C@H]2N[C@@H](C)[C@H]3CN(C[C@@H]4C=NN=C4C4CCCCC4)CC[NH+]23)cs1
|
C39337791_decoy
|
MK14
|
Decoy
| 0
| -7.94786
| -5.01
| -2.72
| -3.430888
| 158,263
|
COc1ccc(/C=C/C(=O)NC(=S)Nc2ccc(NC(=O)c3ccc(C(C)(C)C)cc3)cc2)cc1OC
|
C13632786_decoy
|
WEE1
|
Decoy
| 0
| -10.3167
| -9.76
| -2.25
| -8.015707
| 113,715
|
Cc1cc(Oc2c(C(F)(F)F)oc3c(CN4C[C@@H](C)O[C@H](C)C4)c(O)ccc3c2=O)cc(C)c1Cl
|
C19793139_decoy
|
MK14
|
Decoy
| 0
| -7.44315
| -6.61
| -1.7
| -3.847432
| 172,938
|
Cc1ccc([C@H](C(=O)NC[C@@H]2CCCO2)N(Cc2cccs2)C(=O)c2ccc(-c3ccccc3)[nH]2)o1
|
C00885838_decoy
|
MK14
|
Decoy
| 0
| -6.77638
| -4.57
| -2.59
| -3.447912
| 180,037
|
Cc1nc(NC(=O)C2=Cc3ccccc3OC=C2)sc1Cc1ccc(Cl)cc1
|
C36639732_decoy
|
MK14
|
Decoy
| 0
| -9.46339
| -5.45
| -2.94
| -4.364522
| 163,659
|
CN1CCCc2cc([C@@H](CNC(=O)Nc3cccs3)[NH+]3CCCC3)ccc21
|
C36705358_decoy
|
MK14
|
Decoy
| 0
| -7.2355
| -4.95
| -2.49
| -3.549265
| 158,502
|
CC1=CC[C@@]2(C)CC[C@@](O)(C(C)C)[C@H]2[C@H](OC(=O)c2ccc(O)cc2)C1
|
C14956386_decoy
|
MK14
|
Decoy
| 0
| -6.39701
| -5.76
| -2.9
| -3.603407
| 169,295
|
C[C@@H](NC(=O)[C@H]1CN(C(=O)C2CCC2)CC12CC[NH2+]CC2)C(C)(C)C
|
C39684442_decoy
|
MK14
|
Decoy
| 0
| -6.11713
| -4
| -1.67
| -2.877399
| 175,150
|
CCOc1cc([C@@H](C[NH3+])N2C[C@@H](C)O[C@H](C)C2)cc(Cl)c1O
|
C36112800_decoy
|
MK14
|
Decoy
| 0
| -6.6414
| -5.1
| -1.27
| -3.409001
| 159,680
|
NNc1nc(-c2ccncc2)nc2sc3c(c12)CCCC3
|
C51151381_decoy
|
WEE1
|
Decoy
| 0
| -9.11304
| -8.82
| -0.49
| -7.551353
| 112,681
|
Cc1cc(C)cc(NS(=O)(=O)c2ccc3c(c2)[C@H]2C=CC[C@@H]2[C@@H](c2c(O)ccc4ccccc24)N3)c1
|
C20751744_decoy
|
WEE1
|
Decoy
| 0
| -9.10117
| -11.03
| -2.52
| -8.212563
| 115,330
|
CCOC(=O)c1nc(NCCC2=c3cc(C)ccc3=[NH+]C2)c2c(-c3ccc(Cl)cc3)noc2n1
|
C64539586_decoy
|
MK14
|
Decoy
| 0
| -8.96453
| -6.6
| -1.98
| -5.67764
| 190,220
|
CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccc(OC(=O)c2ccco2)c(OC)c1
|
C00913316_decoy
|
MK14
|
Decoy
| 0
| -5.16156
| -5.87
| -1.94
| -3.469782
| 191,595
|
C[C@H](Sc1ncc(-c2ccc(Br)cc2)[nH]1)C(=O)NC(=O)NC(C)(C)C
|
C18597318_decoy
|
WEE1
|
Decoy
| 0
| -8.53002
| -8.11
| -3.33
| -9.416061
| 115,271
|
NC(=O)[C@@H]([NH2+]C[C@H]1CCCO1)c1cc(Br)c2c(c1)OCO2
|
C37943258_decoy
|
MK14
|
Decoy
| 0
| -6.51195
| -3.96
| -1.92
| -3.002689
| 160,239
|
CN(C)c1ccc(/C=C/c2cccc(/C=C/c3ccc(N(C)C)cc3)[n+]2[O-])cc1
|
C08672808_decoy
|
MK14
|
Decoy
| 0
| -6.22884
| -4.82
| -2.04
| -3.803386
| 174,646
|
CC(C)c1ccc(OCC(=O)NNC(=S)NC(=O)/C=C/c2ccccc2)c(Br)c1
|
C12489367_decoy
|
MK14
|
Decoy
| 0
| -7.42551
| -6.52
| -3.61
| -4.231536
| 160,727
|
CC1=C2[C@@H](c3ccccc3OCc3ccc(Cl)cc3)C(C#N)=C(N)O[C@@H]2N=N1
|
C38903698_decoy
|
MK14
|
Decoy
| 0
| -6.0552
| -5.05
| -0.93
| -2.959643
| 192,550
|
CN(C)c1ccc([C@@H](CNC(=O)C(=O)NC(C)(C)C)[NH+]2CCc3ccccc3C2)cc1
|
C05350446_decoy
|
MK14
|
Decoy
| 0
| -6.50388
| -5.33
| -3.51
| -3.518607
| 192,474
|
Cc1cc(C)cc(NC(=O)CSc2nn3c(SCC(=O)Nc4cc(C)cc(C)c4)nnc3s2)c1
|
C58825026_decoy
|
MK14
|
Decoy
| 0
| -9.22973
| -4.32
| -2.96
| -4.922785
| 176,112
|
COc1cccc(C[NH+](Cc2ccc(C(O)(c3cccc(F)c3)c3cccc(F)c3)o2)C(C)C)c1OC
|
C36202368_decoy
|
MK14
|
Decoy
| 0
| -6.32729
| -5.84
| -4.26
| -3.730394
| 161,549
|
COc1ccc(OC)c([C@@H]2CCCN2C(=O)N[C@@H](c2ccccc2)C2CC2)c1
|
C58467221_decoy
|
MK14
|
Decoy
| 0
| -5.56168
| -6.08
| -2.47
| -3.447682
| 190,866
|
O=C(NC[C@H]1C[C@@H]2CC[NH+]1C[C@@H]2C[NH+]1CCOCC1)c1ccc(C(F)(F)F)cc1
|
C08635544_decoy
|
CXCR4
|
Decoy
| 0
| -7.75682
| -6.75
| -2.39
| -5.562007
| 85,137
|
CCN1C(=O)/C(=C2\SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)c2cc(Br)ccc21
|
C16733293_decoy
|
MK14
|
Decoy
| 0
| -6.88438
| -4.89
| -4.38
| -3.087902
| 189,240
|
CCOc1cccc([C@H]2CC(c3ccc(Cl)cc3)=N[C@H](c3ccc(C)cc3C)[NH2+]2)c1O
|
C09542403_decoy
|
MK14
|
Decoy
| 0
| -6.92029
| -5.37
| -2.3
| -3.388057
| 167,086
|
O=C(OCc1ccc(Br)cc1)c1ccccc1[N-]S(=O)(=O)c1ccc(O)c([N+](=O)[O-])c1
|
C15981630_decoy
|
MK14
|
Decoy
| 0
| -6.89314
| -5.3
| -2.83
| -3.733597
| 186,188
|
C[C@H]1[NH+]=c2c(Cl)c(Cl)ccc2=C1CCN1C(=O)OC(C)(C)[C@@]1(C)O
|
C63521466_decoy
|
MK14
|
Decoy
| 0
| -5.9783
| -6.03
| -2.47
| -3.131178
| 166,008
|
Cc1c(O[C@H](C)C(=O)NC[C@@H](O)c2ccccc2)ccc2c(-c3ccccc3)cc(=O)oc12
|
C08790881_decoy
|
MK14
|
Decoy
| 0
| -9.32746
| -9.38
| -2.1
| -11.086168
| 178,377
|
Cc1cc(NC(=O)NC(=O)c2ccccc2NC(=O)[C@H](C)[NH3+])ccc1Oc1ncc(Br)cn1
|
C17219391_decoy
|
CXCR4
|
Decoy
| 0
| -10.857
| -7.47
| -3.39
| -4.449821
| 84,808
|
CC1(C)SC(=S)N(/N=C/c2ccccc2O)[C@H]1N(O)C(=O)Nc1ccccc1
|
C13638819_decoy
|
MK14
|
Decoy
| 0
| -7.60668
| -5.05
| -3.75
| -4.538353
| 190,019
|
CCOc1ccccc1N[C@H]1[NH+]=c2ccccc2=N/C1=N\S(=O)(=O)c1cc(Cl)ccc1Cl
|
C38984083_decoy
|
MK14
|
Decoy
| 0
| -5.86641
| -5.97
| -3.82
| -3.156287
| 162,621
|
CC(=O)N[C@H](Cc1ccccc1F)C(=O)NC1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
|
C13565634_decoy
|
WEE1
|
Decoy
| 0
| -8.13813
| -8.96
| -3.4
| -6.749004
| 114,021
|
C=C1NC(=O)N[C@H](c2ccc(C(C)(C)C)cc2)[C@H]1C(=O)Nc1ccccc1C(F)(F)F
|
C03284622_decoy
|
MK14
|
Decoy
| 0
| -5.60028
| -4.67
| -4.17
| -2.976709
| 176,313
|
CCOc1ccc(OCC)c(N2C(=O)N=C([O-])/C(=C\c3ccc(Sc4nc5ccccc5[nH]4)o3)C2=O)c1
|
C59104104_decoy
|
MK14
|
Decoy
| 0
| -8.17781
| -6.61
| -2.1
| -5.439196
| 186,217
|
COc1ccc2nc(N(C[C@H]3CCCO3)C(=O)[C@H]3CCCCN3S(=O)(=O)c3cccs3)sc2c1
|
C10786371_decoy
|
MK14
|
Decoy
| 0
| -7.42422
| -4.35
| -4.11
| -3.434051
| 189,281
|
Cc1nc2sc([C@H](c3ccc(F)cc3)N3CCN(c4ccc(F)cc4)CC3)c(O)n2n1
|
C23157545_decoy
|
MK14
|
Decoy
| 0
| -7.07584
| -5.57
| -2.52
| -3.163669
| 189,943
|
O=C(CN1CCN(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)CC1)Nc1ccccc1-c1ccccc1
|
C40149530_decoy
|
MK14
|
Decoy
| 0
| -7.02589
| -6.81
| -3.71
| -3.622151
| 193,061
|
Cc1ccc(N[C@@H](NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)C(Cl)(Cl)Cl)c(C)c1
|
C01787051_decoy
|
MK14
|
Decoy
| 0
| -7.8475
| -5.17
| -3.84
| -4.263892
| 163,072
|
CC(C)(C)OC(=O)N[C@H]1CCCC[C@H]1NC(=O)C(=O)N[C@@H]1CCCC[C@H]1NC(=O)OC(C)(C)C
|
C06006437_decoy
|
MK14
|
Decoy
| 0
| -6.47701
| -4.45
| -4.35
| -3.723738
| 181,024
|
O=C(Nc1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1)c1ccc(Br)s1
|
C59102460_decoy
|
MK14
|
Decoy
| 0
| -4.98465
| -4.38
| -2.2
| -2.658859
| 165,516
|
N#CC1=C(N)OC2=NN=C(c3ccc(Cl)cc3)[C@@H]2[C@H]1c1ccc(OCc2ccccc2)cc1
|
C00623033_decoy
|
MK14
|
Decoy
| 0
| -6.084
| -6.35
| -0.43
| -3.486634
| 173,418
|
C[C@H](CCc1ccccc1)NC(=O)[C@@H]1N[C@H](CC2=c3ccccc3=[NH+]C2)NO1
|
C63295356_decoy
|
CXCR4
|
Decoy
| 0
| -8.1321
| -8.95
| -1.46
| -7.161043
| 84,878
|
COc1ccc2[nH]c(=O)c(CNc3ccc([NH+]4C[C@H](C)C[C@H](C)C4)cc3)cc2c1
|
C57718371_decoy
|
MK14
|
Decoy
| 0
| -8.79454
| -5.91
| -2.03
| -4.162682
| 168,503
|
NS(=O)(=O)Cc1ccc(C[NH2+][C@@H](C(=O)N2CCCC2)c2ccccc2)cc1
|
C32851177_decoy
|
MK14
|
Decoy
| 0
| -8.44621
| -6.1
| -3
| -4.956212
| 169,936
|
N#C[C@@H]1C2=C(CCCC2)S[C@@H]1NC(=O)CS[C@H]1N=NC(N/N=C/c2ccc(Cl)cc2)=[NH+]1
|
C39439797_decoy
|
MK14
|
Decoy
| 0
| -10.833
| -5.49
| -1.85
| -5.151552
| 176,843
|
NC(=O)Cn1c(C[NH+]2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)nc2ccccc2c1=O
|
C09594131_decoy
|
MK14
|
Decoy
| 0
| -8.05409
| -5.44
| -3.51
| -4.009131
| 183,074
|
CCCOc1ccc([C@@H]2C(C#N)=C(N)Oc3cc(OC(=O)c4sc5ccccc5c4Cl)ccc32)cc1
|
C38687486_decoy
|
MK14
|
Decoy
| 0
| -9.30381
| -5.69
| -1.84
| -5.138646
| 180,501
|
Cc1cc(C)cc(C[C@H]2CC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)c1
|
C04644556_decoy
|
MK14
|
Decoy
| 0
| -6.65782
| -5.12
| -2.8
| -3.60897
| 171,763
|
CCc1ccccc1N1C[C@@H](C2[NH+]=c3ccccc3=[NH+]2)CC1=O
|
C63838975_decoy
|
CXCR4
|
Decoy
| 0
| -7.48714
| -9.04
| -0.95
| -7.508018
| 83,879
|
CN(Cc1cccc(Cl)c1)Cc1cc(=O)oc2ccc3ccccc3c12
|
C58167075_decoy
|
MK14
|
Decoy
| 0
| -6.23907
| -5.67
| -1.92
| -3.227153
| 173,966
|
CCCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc(SC)cc1
|
C19892682_decoy
|
MK14
|
Decoy
| 0
| -7.78949
| -4.27
| -2.87
| -3.651767
| 180,526
|
Clc1ccccc1C[NH+]1CCN(c2nc(SCc3ccccc3)nc3sc4c(c23)CCCC4)CC1
|
C34756230_decoy
|
MK14
|
Decoy
| 0
| -8.24435
| -5.04
| -1.74
| -3.767202
| 172,546
|
COc1c(Br)cc(Br)cc1C[NH2+][C@H](C)CC[NH+](C)C
|
C49554042_decoy
|
CXCR4
|
Decoy
| 0
| -8.95645
| -5.8
| -2.54
| -7.962978
| 85,306
|
Cc1ccc(C(=O)[C@H]2[C@@H]3CCC[NH+]3[C@@]3(C(=O)Nc4ccc(Cl)cc43)[C@]23C(=O)Nc2ccccc23)cc1
|
C35807479_decoy
|
MK14
|
Decoy
| 0
| -6.08695
| -7.68
| -3.35
| -3.061966
| 172,644
|
COc1cccc([C@H]2[C@@H]3C[C@@H](C(C)(C)C)CC=C3C(C#N)=C(N)C2(C#N)C#N)c1O
|
C04115287_decoy
|
MK14
|
Decoy
| 0
| -4.91825
| -4.99
| 0.39
| -2.451973
| 165,433
|
C[C@H](C[NH2+]Cc1cn(C)nc1-c1cc2ccccc2o1)Cn1cc[nH+]c1
|
C67500397_decoy
|
CXCR4
|
Decoy
| 0
| -8.31946
| -7.15
| -1.83
| -8.591173
| 85,186
|
Cc1ccccc1C[C@]1(CO)CCC[NH+](C[C@@H]2C=NN=C2c2ccc(Cl)cc2)C1
|
C39541211_decoy
|
MK14
|
Decoy
| 0
| -7.1712
| -5.7
| -2.37
| -3.697076
| 187,652
|
Cc1cc(-n2c(C)cc(/C=N/c3cccc([N+](=O)[O-])c3)c2C)ccc1I
|
C09311169_decoy
|
MK14
|
Decoy
| 0
| -7.33595
| -5.1
| -1.56
| -3.450406
| 174,778
|
CCC(CC)C[NH2+]CCC1=c2cc(OC(F)(F)F)ccc2=[NH+][C@@H]1C
|
C63514317_decoy
|
CXCR4
|
Decoy
| 0
| -7.63238
| -7.69
| -1.11
| -7.033743
| 83,824
|
Cc1ccc(S(=O)(=O)N(CCC/[NH+]=c2\cc(O)oc3ccccc23)Cc2ccccc2)cc1
|
C22473243_decoy
|
MK14
|
Decoy
| 0
| -7.10268
| -5.47
| -4.77
| -4.519303
| 180,745
|
Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=Cc4ccccc4N2[C@H]3C(=O)c2ccccc2)cc1
|
C16037547_decoy
|
MK14
|
Decoy
| 0
| -8.72827
| -6.3
| -2.05
| -4.182066
| 185,041
|
C[NH+]1C[C@H](c2cccc([N+](=O)[O-])c2)[C@H](C(=O)c2ccncc2)[C@]12C(=O)Nc1c(C(F)(F)F)cccc12
|
C09043201_decoy
|
MK14
|
Decoy
| 0
| -5.51469
| -5.63
| -1.54
| -3.098157
| 172,627
|
COc1ccccc1CN(C(=S)Nc1ccc(C(C)=O)cc1)C1CC(C)(C)[NH2+]C(C)(C)C1
|
C59169078_decoy
|
WEE1
|
Decoy
| 0
| -7.79564
| -6.89
| -2.88
| -6.102532
| 114,548
|
CN(C)S(=O)(=O)c1ccc(CNS(=O)(=O)c2cccc(Br)c2)s1
|
C10678689_decoy
|
MK14
|
Decoy
| 0
| -9.2782
| -4.26
| -0.9
| -4.044347
| 174,930
|
CC[C@@H](C)c1ccccc1OCC(=O)NNC(=S)NC(=O)c1ccc(-c2ccccc2)cc1
|
C13980493_decoy
|
MK14
|
Decoy
| 0
| -6.91288
| -8
| -3
| -7.475803
| 160,733
|
N#Cc1ccc(OS(=O)(=O)c2ccccc2Br)c([N+](=O)[O-])c1
|
C65886374_decoy
|
MK14
|
Decoy
| 0
| -7.12565
| -7.11
| -0.95
| -7.305956
| 171,815
|
COc1c(Br)cc(C[NH2+]CC(C)C)cc1Br
|
C20927238_decoy
|
MK14
|
Decoy
| 0
| -5.65416
| -3.49
| -1.81
| -2.537425
| 171,123
|
N#C[C@H](c1cccc([N+](=O)[O-])c1)N1N=C(c2ccccc2)C[C@@H]1c1ccccc1
|
C12342299_decoy
|
MK14
|
Decoy
| 0
| -5.66134
| -5.4
| 0.06
| -3.154068
| 193,242
|
O=C(Nc1cccc2ccccc12)c1ccccc1NC(=O)[C@@H]1CC=CC[C@H]1C(=O)[O-]
|
C00627372_decoy
|
WEE1
|
Decoy
| 0
| -7.58024
| -11.49
| -1.95
| -10.049719
| 113,454
|
O=C(Nc1ccccc1F)[C@@H]1[C@H]2C(=O)N(Cc3cccs3)[C@H](C(=O)NCc3ccccc3)[C@]23C=C[C@H]1O3
|
C01380905_decoy
|
WEE1
|
Decoy
| 0
| -8.85019
| -6.63
| -4.02
| -6.128058
| 116,311
|
COc1cc([N+](=O)[O-])ccc1NC(=S)NNC(=O)[C@@]1(C)CC1(Cl)Cl
|
C04999187_decoy
|
MK14
|
Decoy
| 0
| -8.55285
| -4.13
| -2.02
| -4.344927
| 184,277
|
CC(=O)N/C(=C/c1ccccc1)C(=O)NCc1ccc(N2CCC(C)CC2)[nH+]c1
|
C61900158_decoy
|
WEE1
|
Decoy
| 0
| -7.89923
| -8.1
| -2.68
| -6.814791
| 111,133
|
N#C/C(=C\c1ccc(OCc2ccc(Br)cc2)cc1)C1[NH+]=c2ccccc2=[NH+]1
|
C38737943_decoy
|
MK14
|
Decoy
| 0
| -7.33487
| -6.09
| -0.98
| -4.560976
| 160,087
|
COC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)sc2c1CC[NH+](C(C)C)C2
|
C03007119_decoy
|
WEE1
|
Decoy
| 0
| -10.8441
| -9.28
| -2.87
| -12.892488
| 111,955
|
COc1cc(C)ccc1O[C@@H](c1ccc(C)o1)[C@H](C)[NH3+]
|
C43366250_decoy
|
CXCR4
|
Decoy
| 0
| -6.45659
| -7.13
| -3.36
| -7.184825
| 85,416
|
CCC[C@H](c1nnnn1Cc1ccco1)[NH+](Cc1cc2c(C)cc(C)cc2[nH]c1=O)C1CCCCC1
|
C13499611_decoy
|
MK14
|
Decoy
| 0
| -7.2267
| -5.43
| -2.92
| -3.618762
| 162,581
|
CC(C)(C)c1cc(O)c2o/c(=[NH+]\c3ccc(F)cc3)c(C(N)=S)cc2c1
|
C59171069_decoy
|
MK14
|
Decoy
| 0
| -9.37015
| -5.49
| -0.6
| -4.500146
| 165,418
|
CN(C)S(=O)(=O)c1ccc(/C=C/C(=O)Nc2ccc(NC(N)=O)cc2)cc1
|
C32937358_decoy
|
MK14
|
Decoy
| 0
| -6.67419
| -4.69
| -4.19
| -4.053697
| 182,995
|
CC1CCN(c2ccc(NC(=S)NC(=O)c3ccc(-c4cc(Cl)cc(Cl)c4)o3)cc2)CC1
|
C16609324_decoy
|
WEE1
|
Decoy
| 0
| -9.97073
| -6.81
| 0.05
| -6.191746
| 116,022
|
C=CCOc1ccc(C(=O)Oc2ccc3c(c2)OC(N)=C(C#N)[C@H]3c2ccc(C(=O)OC)cc2)cc1
|
C38683500_decoy
|
MK14
|
Decoy
| 0
| -7.07494
| -5.02
| -1.79
| -3.623357
| 181,198
|
O=S(=O)(N[C@@H]1Cc2ccccc2[C@H]1[NH+]1CCCCCCC1)c1ccccc1
|
C06651957_decoy
|
MK14
|
Decoy
| 0
| -5.74483
| -4.39
| -0.95
| -3.480911
| 164,426
|
CCOc1ccc(N2C(=O)Nc3ccccc3[C@@]2(O)C(=O)NCCC2=CCCCC2)cc1
|
C09836167_decoy
|
MK14
|
Decoy
| 0
| -5.81444
| -6.42
| -1.75
| -3.523436
| 190,430
|
COc1ccc(/C=C2\SC(=S)N([C@H]3CC(=O)N(c4ccc(S(N)(=O)=O)cc4)C3=O)C2=O)cc1
|
C15051194_decoy
|
MK14
|
Decoy
| 0
| -8.04554
| -5.86
| -2.6
| -4.5967
| 193,213
|
C=CCOC(=O)C1=C(C)N=C2SC=C(/C=C(\[O-])NC[C@@H]3CCCO3)N2[C@H]1c1cccc([N+](=O)[O-])c1
|
C35701520_decoy
|
MK14
|
Decoy
| 0
| -6.06565
| -4.53
| -3.2
| -3.517937
| 186,199
|
Cc1cccc(C[NH+]2CCC(CNc3cc(C(=O)[O-])c4ccccc4[nH+]3)CC2)c1
|
C21715322_decoy
|
MK14
|
Decoy
| 0
| -6.34246
| -5.2
| -2.49
| -3.295638
| 188,328
|
CC(C)CN(C(=O)C[NH+]1CCCCCCC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
|
C16484764_decoy
|
MK14
|
Decoy
| 0
| -6.96793
| -5.82
| -1.32
| -5.48338
| 174,381
|
O=C(CSc1nc(-c2ccco2)nc2ccccc12)N[C@@H]1CC[NH+](Cc2ccccc2)C1
|
C22188946_decoy
|
MK14
|
Decoy
| 0
| -6.54897
| -5.95
| -1.62
| -3.936046
| 162,740
|
Cc1cc(C)c2nc(N(CCC[NH+](C)C)C(=O)c3cc4c(ccc5ccccc54)oc3=O)sc2c1
|
C36643689_decoy
|
MK14
|
Decoy
| 0
| -7.0032
| -4.87
| -1.94
| -3.378832
| 187,846
|
Cc1c(/C=N/NC(=O)CC[C@@H](O)c2ccccc2)c2ccccc2n1Cc1ccc(Br)cc1
|
C58888722_decoy
|
MK14
|
Decoy
| 0
| -7.63893
| -6.34
| -3.23
| -4.758459
| 177,767
|
Cc1ccc(S(=O)(=O)O[C@@H]2CC[C@]3(C)[C@@H](CC[C@H]4[C@H]5CCC(=O)[C@]5(C)CC[C@@H]43)C2)cc1
|
C39941826_decoy
|
MK14
|
Decoy
| 0
| -7.56426
| -5.51
| -1.95
| -3.301235
| 172,258
|
COc1ccc2[nH]cc(CCNC(=O)[C@H]3[C@H](c4ccc(Cl)cc4)c4cc(Cl)ccc4N3C)c2c1
|
C39331136_decoy
|
MK14
|
Decoy
| 0
| -9.74325
| -6.26
| -1.5
| -5.620801
| 178,258
|
CC(C)(C)c1ccc(Oc2ccc([N+](=O)[O-])cc2CCC[NH3+])cc1
|
C44279657_decoy
|
MK14
|
Decoy
| 0
| -5.1595
| -4.04
| -1.24
| -2.712403
| 188,343
|
Cc1ccc(N(CC(=O)N/N=C/c2cc(C)n(-c3ccc(C)cc3C)c2C)S(C)(=O)=O)cc1
|
C58915255_decoy
|
MK14
|
Decoy
| 0
| -7.11306
| -4.97
| -2.57
| -3.498145
| 185,967
|
Cc1csc([C@@H]([NH2+]C2CC2)c2ccc3c(c2)OCCO3)n1
|
C41198965_decoy
|
MK14
|
Decoy
| 0
| -6.30588
| -5.89
| -2.7
| -2.881988
| 171,445
|
O=c1[nH]c(CSc2nc3nn(-c4ccccc4)c(O)c3c3[n+]2CCCCC3)nc2ccsc12
|
C49573912_decoy
|
MK14
|
Decoy
| 0
| -10.4812
| -7.3
| -3.28
| -5.304254
| 168,612
|
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