Search is not available for this dataset
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
⌀ |
|---|---|---|---|---|---|---|---|---|---|
FC(F)(F)COCCOc1c(Br)cccc1CBr
|
C49311425_decoy
|
MK14
|
Decoy
| 0
| -8.34621
| -5.75
| -3.5
| -3.61788
| 174,713
|
Clc1ccc2c(c1)C1=Nc3ncnn3[C@@H](c3cccs3)[C@@H]1[C@H](c1ccccc1)O2
|
C49937862_decoy
|
MK14
|
Decoy
| 0
| -7.21358
| -5.18
| -0.55
| -2.919496
| 170,059
|
COc1ccccc1NC(=O)C1=C(C)NC(SCC(=O)Nc2nccs2)=C(C#N)[C@H]1c1ccccc1
|
C08743948_decoy
|
WEE1
|
Decoy
| 0
| -10.7701
| -8.41
| -1.47
| -17.020613
| 113,866
|
CCOC(=O)N1CCN(Cc2ccc(OC[C@H]3CCCN(C(=O)c4ccc(C(F)(F)F)cc4)C3)cc2)CC1
|
C20600501_decoy
|
WEE1
|
Decoy
| 0
| -9.17473
| -8.58
| -2.95
| -6.961878
| 116,571
|
C[C@H](Oc1cccc(Br)c1)C(=O)NNC(=O)c1ccc2c(c1)OCO2
|
C08242675_decoy
|
WEE1
|
Decoy
| 0
| -7.70766
| -8.25
| -3.3
| -7.292698
| 113,514
|
CCCCc1ccc(-n2nc3cc(N)c(Cl)cc3n2)cc1
|
C05671702_decoy
|
MK14
|
Decoy
| 0
| -7.97305
| -0.74
| -1.03
| -2.622651
| 187,478
|
Cc1[nH]c2ccccc2c1/C=N/NC(=O)c1nc(Cl)c(Cl)c(N)c1Cl
|
C45330475_decoy
|
MK14
|
Decoy
| 0
| -9.66442
| -4.9
| -0.47
| -4.001764
| 160,858
|
Cc1ccc(C)c(Cn2c(C)c(C[NH2+]Cc3cccc(F)c3)c(C(=O)[O-])c2C)c1
|
C21024458_decoy
|
MK14
|
Decoy
| 0
| -7.00118
| -5.55
| -4.24
| -3.264399
| 178,892
|
CCCc1ccc(S(=O)(=O)N2CC[NH+](C)C[C@@H]2c2ccccc2)cc1
|
C09052674_decoy
|
MK14
|
Decoy
| 0
| -6.79819
| -7.05
| -0.7
| -8.897059
| 161,076
|
COc1ccc(-n2nc(C)c3c2N=C(O)C[C@@H]3c2ccc(Cl)c(Cl)c2)nn1
|
C32103565_decoy
|
MK14
|
Decoy
| 0
| -7.05133
| -6.22
| -1.18
| -3.706519
| 161,319
|
CC[C@@H](C)CNC(=O)[C@H]1CN(C(=O)C2(C)CCCCC2)CC12CC[NH2+]CC2
|
C39606072_decoy
|
MK14
|
Decoy
| 0
| -6.254
| -4.22
| -3.69
| -2.666258
| 169,435
|
COCCCNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CC2=c3ccccc3=[NH+][C@H]2[C@H]2c3ccccc3C(=O)N21
|
C63383546_decoy
|
MK14
|
Decoy
| 0
| -6.35427
| -5.41
| -2.21
| -3.69684
| 162,317
|
CCOC(=O)c1ccc2[nH]/c(=N\C(=S)NC(=O)c3ccc(Cl)cc3)sc2c1
|
C30827686_decoy
|
MK14
|
Decoy
| 0
| -8.15998
| -5.43
| -1.27
| -4.849501
| 168,946
|
[NH3+][C@@H](c1ccc2c(c1)NC(=O)CO2)c1ccc(Br)cc1F
|
C37371494_decoy
|
CXCR4
|
Decoy
| 0
| -7.48014
| -7.8
| -5.59
| -2.235922
| 84,601
|
O=C(CC1=c2ccccc2=[NH+]C1)Nc1sc2c(c1C(=O)NC[C@H]1CCCO1)CCCC2
|
C64048349_decoy
|
MK14
|
Decoy
| 0
| -8.60366
| -6.14
| -3.21
| -4.295914
| 190,319
|
C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@@H]2CC[C@H]3[C@@H](C)CCCC(C)(C)O)C[C@@H](O)C[C@@H]1O
|
C27644174_decoy
|
MK14
|
Decoy
| 0
| -8.63728
| -5.27
| -4.05
| -3.760925
| 177,651
|
C[C@H]([NH2+]CC(=O)Nc1cc(Cl)ccc1-n1cncn1)c1cccs1
|
C14142355_decoy
|
MK14
|
Decoy
| 0
| -6.22359
| -4.28
| -1.41
| -3.080108
| 188,876
|
C[NH+](C)CCN1C[C@@H](C(=O)NC[C@H]2C=c3cc(F)ccc3=[NH+]2)CCC1=O
|
C64093868_decoy
|
CXCR4
|
Decoy
| 0
| -8.65495
| -8.19
| -2.26
| -7.179564
| 85,879
|
O=C1[C@H]2OC[C@H](O2)[C@H]2[C@@H]1[C@H]1C=Cc3ccccc3N1[C@@H]2C(=O)C12CC3CC(CC(C3)C1)C2
|
C39932456_decoy
|
MK14
|
Decoy
| 0
| -7.42989
| -6.8
| -1.68
| -4.467388
| 192,154
|
COc1cc(Br)cc(C)c1NC(=O)NC[C@H](c1ccco1)[NH+](C)C
|
C65752271_decoy
|
WEE1
|
Decoy
| 0
| -7.41921
| -6.36
| -2.03
| -8.547613
| 111,144
|
COC(=O)c1c(NC(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)sc2c1CC(C)(C)[NH2+]C2(C)C
|
C38806112_decoy
|
MK14
|
Decoy
| 0
| -8.63811
| -4.9
| -3.86
| -4.636347
| 192,301
|
C[C@@H]1C[C@H](C)C[NH+](Cc2c([O-])ccc3c2O/C(=C\c2c[nH]c4ccccc24)C3=O)C1
|
C13680914_decoy
|
MK14
|
Decoy
| 0
| -6.03439
| -5.87
| -0.85
| -2.961903
| 186,393
|
CCOc1ccccc1C(=O)N1C[C@H](C(=O)NCCC2=c3cc(C#N)ccc3=[NH+][C@H]2C)C2(CC[NH2+]CC2)C1
|
C39674734_decoy
|
MK14
|
Decoy
| 0
| -8.33802
| -7.28
| -4.25
| -6.140506
| 163,196
|
Cc1cccc(CCNC(=O)[C@H]2CN(C(=O)c3ccc(Br)c(C)c3)CC23CC[NH2+]CC3)c1
|
C39689397_decoy
|
MK14
|
Decoy
| 0
| -7.8254
| -5.18
| -0.67
| -3.627358
| 179,013
|
CC(/C=N/NC(=O)c1n[nH]c2c1CCc1ccccc1-2)=C\c1ccccc1
|
C05296942_decoy
|
MK14
|
Decoy
| 0
| -7.97729
| -4.95
| -0.92
| -3.415146
| 186,984
|
CCCNC(=O)N1CCc2cc(OC)c(OC)cc2[C@H]1[C@H](CC)NC(=O)c1ccc(C)cc1
|
C35674681_decoy
|
WEE1
|
Decoy
| 0
| -9.05475
| -5.14
| -4.4
| -5.639751
| 111,734
|
O=S(=O)(/N=C1\[NH+]=c2ccccc2=[NH+][C@H]1NCc1ccco1)c1ccc(F)cc1
|
C38980436_decoy
|
CXCR4
|
Decoy
| 0
| -8.20824
| -8.34
| -3.61
| -8.949415
| 84,057
|
CC(C)C[NH+]1CCN(CN2C(=O)N[C@](C)(c3ccc4ccccc4c3)C2=O)CC1
|
C42912287_decoy
|
MK14
|
Decoy
| 0
| -8.30863
| -5.37
| -3.94
| -4.621784
| 158,271
|
Cc1ccc(/C=C/C(=O)N2CCC[NH+](C3CC3)CC2)s1
|
C61605407_decoy
|
MK14
|
Decoy
| 0
| -8.17062
| -4.07
| -0.37
| -3.45683
| 158,557
|
C[C@H]1Oc2ccccc2N(CC(=O)NC[C@H](c2ccccc2)c2c[nH]c3ccccc23)C1=O
|
C10699947_decoy
|
MK14
|
Decoy
| 0
| -6.29888
| -6.23
| -1.73
| -3.490913
| 182,584
|
COc1cccc2c1O[C@H](C)C(/C=C1\SC(N3CCC(C)CC3)=NC1=O)=C2
|
C08470833_decoy
|
MK14
|
Decoy
| 0
| -8.7865
| -4.97
| -1.72
| -3.576786
| 175,004
|
Cc1ccc(NC(=O)C2CCC(CNC(=O)[C@H]3Cc4ccccc4CN3)CC2)c(C)c1
|
C16021446_decoy
|
WEE1
|
Decoy
| 0
| -8.37611
| -9.98
| -4.11
| -5.00346
| 115,285
|
O=c1cc(CN2CCC[C@@H]2c2nc3ccccc3s2)nc2ccc(Br)cn12
|
C58160432_decoy
|
MK14
|
Decoy
| 0
| -8.66325
| -4.93
| -3.41
| -4.065179
| 192,158
|
CCCCNC(=O)N1CCN(C(=O)c2cc(-c3ccc(OC)cc3)n(-c3ccc(C)cc3)c2C)CC1
|
C35490618_decoy
|
MK14
|
Decoy
| 0
| -6.3374
| -4.92
| -2.24
| -3.708572
| 185,951
|
CCCC[C@H](C)C(=O)N1C[C@H](C(=O)NC(c2ccc(OC)cc2)c2ccc(OC)cc2)C2(CC[NH2+]CC2)C1
|
C39676585_decoy
|
MK14
|
Decoy
| 0
| -7.96543
| -4.84
| -1.1
| -3.956225
| 180,805
|
CC[C@H](NC(=O)c1ccc(CNC(C)=O)cc1)C12CC3CC(CC(C3)C1)C2
|
C36760988_decoy
|
MK14
|
Decoy
| 0
| -7.551
| -4.85
| -3.63
| -3.659671
| 178,089
|
O=C([C@@H]1CC=CC[C@H]1C(=O)N1CCC(O)(c2ccc(Cl)cc2)CC1)N1CCN(c2cccc[nH+]2)CC1
|
C38733490_decoy
|
WEE1
|
Decoy
| 0
| -9.86174
| -5.27
| -2.04
| -6.084095
| 116,175
|
N#Cc1ccc(Oc2ccc(N[C@@H](C(N)=O)c3ccc(F)cc3)cc2Cl)cc1
|
C66940004_decoy
|
MK14
|
Decoy
| 0
| -8.0355
| -4.85
| -0.83
| -3.871988
| 187,370
|
C/C(=N\NC(=O)CSc1nnc(SCc2ccc(C)cc2)s1)c1ccc(Cl)cc1Cl
|
C12467663_decoy
|
MK14
|
Decoy
| 0
| -10.934
| -6.02
| -2.16
| -5.721784
| 179,434
|
Cc1ccc2c(c1)=C(NC(=O)c1ccc(F)cc1)[C@@H](C(=O)NCc1ccc(C)o1)[NH+]=2
|
C64677129_decoy
|
WEE1
|
Decoy
| 0
| -8.17195
| -6.39
| -1.15
| -6.081635
| 113,050
|
C[C@@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3sc4c(c3C#N)CC(C)(C)[NH2+]C4(C)C)cc2)C1
|
C08881771_decoy
|
MK14
|
Decoy
| 0
| -8.00019
| -6.14
| -3.06
| -3.839309
| 159,277
|
CC(C)C[C@@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)NCCc1cccc(O)c1
|
C60210898_decoy
|
MK14
|
Decoy
| 0
| -9.40882
| -6.23
| -5.22
| -5.161975
| 178,764
|
CC1=C(C(=O)Nc2ccc(Br)cn2)[C@@H](c2ccc3c(c2)OCO3)C2=C(CC(C)(C)CC2=O)N1
|
C09861215_decoy
|
MK14
|
Decoy
| 0
| -8.12024
| -5.13
| -2.96
| -3.69746
| 170,597
|
Cc1ccc(-c2csc3ncnc(NC[C@@H](c4ccccc4Cl)[NH+](C)C)c23)cc1
|
C06881357_decoy
|
MK14
|
Decoy
| 0
| -6.16372
| -5.03
| -1.81
| -3.110673
| 172,124
|
COc1cc([C@@H]2C(C#N)=C(N)Oc3[nH]nc(-c4ccc(C)cc4)c32)ccc1OCc1ccccc1F
|
C20368446_decoy
|
MK14
|
Decoy
| 0
| -6.30141
| -5.56
| -3.58
| -3.36235
| 166,616
|
COc1cc2cc(C=O)c(Cl)nc2cc1Br
|
C41511350_decoy
|
MK14
|
Decoy
| 0
| -6.9332
| -3.83
| -0.85
| -3.302
| 174,895
|
COc1ccc([C@H]2[C@H](C(=O)c3ccc(C)cc3)N3c4ccccc4C=C[C@@H]3[C@]2(C#N)C(N)=O)cc1OC
|
C12447568_decoy
|
MK14
|
Decoy
| 0
| -6.45623
| -5.3
| -3.35
| -3.328156
| 183,925
|
Cc1ccccc1Nc1nc(N)nc(C[NH+]2CCCC[C@@H]2c2nc3ccccc3s2)n1
|
C09672491_decoy
|
MK14
|
Decoy
| 0
| -8.66186
| -8.97
| -3.73
| -11.388097
| 166,979
|
CC(C)c1ccc(NC(=O)[C@H](C2CCCC2)[NH+]2CCN(C(=O)c3ccc(C(C)(C)C)cc3)CC2)cc1
|
C36311730_decoy
|
WEE1
|
Decoy
| 0
| -8.88224
| -7.9
| -3.46
| -7.961966
| 116,078
|
C#C[C@]1(O)CC[C@@H]2[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@@]4(C)[C@@H]3CC[C@]21C
|
C03843601_decoy
|
MK14
|
Decoy
| 0
| -7.21468
| -5.34
| -2.32
| -3.159514
| 173,422
|
CC(C)n1cc(NC(=O)CN2C(=O)N[C@@]3(C[C@H](C)CC(C)(C)C3)C2=O)cn1
|
C66412249_decoy
|
WEE1
|
Decoy
| 0
| -7.93589
| -8.78
| -3.29
| -9.509236
| 112,393
|
NC(=O)[C@H]1C[C@H](O)C[NH+]1CC(=O)N(Cc1ccc(F)cc1)C1CCCCC1
|
C67129440_decoy
|
MK14
|
Decoy
| 0
| -5.94759
| -5.32
| -1.76
| -3.269558
| 166,568
|
O=C(NC(=S)/N=c1\[nH]c2ccc(O)cc2s1)c1cccc(Cl)c1
|
C17074842_decoy
|
MK14
|
Decoy
| 0
| -10.3316
| -4.8
| -1.45
| -4.807161
| 187,367
|
Cc1ccc(S(=O)(=O)NC[C@H]2CCC[NH+](CC(=O)NC[C@@H]3CN(CC(C)C)CCO3)C2)cc1
|
C58298255_decoy
|
MK14
|
Decoy
| 0
| -8.66192
| -5.44
| -3.14
| -3.51417
| 162,368
|
Cc1cc(Br)cc(C)c1OCC(=O)N/N=C/c1cc(I)ccc1O
|
C03136520_decoy
|
MK14
|
Decoy
| 0
| -8.94494
| -6.53
| -0.74
| -4.895815
| 165,682
|
NNC(=O)c1ccc(-c2ccc(F)cc2)o1
|
C09434568_decoy
|
WEE1
|
Decoy
| 0
| -5.83047
| -7.74
| 0.66
| -6.346175
| 112,610
|
CCCN1CCC(C[NH3+])([NH+](C)Cc2ccccc2Br)CC1
|
C48892264_decoy
|
MK14
|
Decoy
| 0
| -6.77347
| -3.93
| -3.66
| -2.48892
| 160,296
|
Cc1ccc2cc(CNc3ccc4c(c3)N(C(=O)C[NH+](C)C)c3ccccc3CC4)c(=O)[nH]c2c1
|
C57709874_decoy
|
MK14
|
Decoy
| 0
| -6.86671
| -6.77
| -1.58
| -3.764554
| 190,259
|
NNc1ccc(C(=O)N[C@H]2CCc3ccccc3C2)cn1
|
C51634303_decoy
|
WEE1
|
Decoy
| 0
| -7.05422
| -5.11
| -0.84
| -4.157037
| 112,745
|
C[C@H]([NH2+][C@@H](C)c1ccc(OC(F)(F)F)cc1)C(=O)NC(=O)NC1CC1
|
C46817868_decoy
|
MK14
|
Decoy
| 0
| -6.63487
| -7.95
| -2.68
| -4.479833
| 167,639
|
Cc1cc(Cl)cc(C)c1OCc1c(C)nn(C)c1NN
|
C51148573_decoy
|
MK14
|
Decoy
| 0
| -7.77051
| -7.44
| -0.62
| -7.800372
| 159,162
|
CC(C)COc1ccc(C(=O)C2=C([O-])C(=O)N(CCO)[C@H]2c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc1
|
C40080905_decoy
|
MK14
|
Decoy
| 0
| -6.44541
| -5.5
| -1.73
| -3.633368
| 186,557
|
C[C@@H]1CCc2c(sc3ncn([C@H](C)C(=O)N/N=C/c4cccc5ccccc45)c(=O)c23)C1
|
C06166479_decoy
|
MK14
|
Decoy
| 0
| -10.4781
| -2.22
| -2.44
| -3.664327
| 172,025
|
CN(C)c1ccc([C@@H](CNC(=O)CNC(=O)c2ccc(Br)cc2)C2=c3ccccc3=[NH+]C2)cc1
|
C63240987_decoy
|
MK14
|
Decoy
| 0
| -7.41344
| -6.76
| -5.3
| -4.24103
| 180,813
|
O=C(NCc1ccc(OC(F)F)cc1)[C@H]1CN(C(=O)c2cccc(Br)c2)CC12CC[NH2+]CC2
|
C39673276_decoy
|
WEE1
|
Decoy
| 0
| -8.58796
| -9.79
| -2.97
| -8.600746
| 113,936
|
CCCCn1c(SCc2cc(O)oc3c/c(=[NH+]\C(C)=O)ccc2-3)nc2sc(C)c(C)c2c1=O
|
C36821210_decoy
|
MK14
|
Decoy
| 0
| -7.25879
| -6.15
| -5.01
| -4.774045
| 170,538
|
CC(C)CN(C(=O)C[NH+](C)Cc1cccc(Cl)c1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O
|
C03361221_decoy
|
MK14
|
Decoy
| 0
| -6.26629
| -5.44
| -3.23
| -3.754639
| 163,376
|
C[C@@H](Oc1ccc(C#N)cc1)C(=O)NNC(=S)NC1CCCCC1
|
C15874510_decoy
|
MK14
|
Decoy
| 0
| -7.84973
| -4.44
| -1.44
| -4.42999
| 189,095
|
COc1ccc(C[NH2+][C@H]2CCCc3c2cnn3-c2cccc(C)c2C)cc1Cn1cccn1
|
C12297499_decoy
|
MK14
|
Decoy
| 0
| -8.87903
| -7.64
| -2.37
| -7.48278
| 192,333
|
CCc1nc(CN2C(=O)N[C@@](C)(c3cc4ccccc4o3)C2=O)cs1
|
C60805384_decoy
|
MK14
|
Decoy
| 0
| -6.34091
| -5.05
| -2
| -3.471205
| 171,348
|
CCc1ccc([C@@H]2C(C#N)=C(N)N(c3ccccc3[N+](=O)[O-])C3=C2C(=O)CCC3)s1
|
C04143471_decoy
|
WEE1
|
Decoy
| 0
| -6.50217
| -5.28
| -0.98
| -4.556991
| 110,904
|
O=C1CSC(=S)N1/N=C/C=C\c1ccccc1
|
C34888753_decoy
|
MK14
|
Decoy
| 0
| -7.22017
| -4.35
| -1.13
| -3.750204
| 171,414
|
CC[C@H]1CCCCN1S(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc1
|
C10342380_decoy
|
MK14
|
Decoy
| 0
| -7.05355
| -5.04
| -1.25
| -3.722108
| 184,730
|
Cc1cccc(C[C@@H]2CN(CCO)c3ccc(O)cc3O2)c1C
|
C62498198_decoy
|
MK14
|
Decoy
| 0
| -8.72124
| -4.89
| -0.79
| -3.847205
| 184,218
|
Cc1cccc2c1NC(=O)[C@]21[NH+]2CCC[C@@H]2[C@@H](C(=O)c2ccc3ccccc3c2)[C@]12C(=O)Nc1ccccc12
|
C09242703_decoy
|
MK14
|
Decoy
| 0
| -7.7542
| -5.53
| -3.83
| -3.322317
| 170,539
|
CC[C@H](C)C(=O)N1C[C@H](C(=O)NCc2ccc(Cl)c(Cl)c2)C2(CC[NH2+]CC2)C1
|
C39609689_decoy
|
MK14
|
Decoy
| 0
| -8.30453
| -4.43
| -1.34
| -3.825899
| 171,899
|
CCN(CC)c1ccc([C@H]2[C@H]3CCCC[C@@]3(O)CCN2C(=O)CCc2ccccc2)cc1
|
C26772096_decoy
|
MK14
|
Decoy
| 0
| -6.44939
| -4.47
| -4.12
| -2.94883
| 185,650
|
O=C(NC[C@H]1CCCO1)[C@H]1CN(C(=O)c2cc(F)cc(C(F)(F)F)c2)CC12CC[NH2+]CC2
|
C39604699_decoy
|
MK14
|
Decoy
| 0
| -5.99623
| -8.96
| -1.75
| -4.504841
| 161,832
|
CC(C)S(=O)(=O)C1=C[C@H]2C[C@H]3CO[P@](=O)(S(=O)(=O)C(C)C)NN3C[C@@H]2C=C1Br
|
C39470064_decoy
|
MK14
|
Decoy
| 0
| -7.36465
| -4.8
| -2.47
| -3.230193
| 192,907
|
Cc1ccc(S(=O)(=O)N2CCN(C(=O)CSC3[NH+]=c4ccccc4=[NH+]3)C2)cc1
|
C63541383_decoy
|
MK14
|
Decoy
| 0
| -6.26604
| -4.96
| -1.16
| -3.312496
| 158,606
|
O=C(N/N=C/c1ccc(-c2ccc(S(=O)(=O)Nc3ncccn3)cc2)o1)c1n[nH]c(=O)c2ccccc12
|
C13134768_decoy
|
MK14
|
Decoy
| 0
| -8.65878
| -6.42
| -3.6
| -5.029852
| 191,286
|
CCC(=O)N[C@@H]1c2ccccc2C2(CC[NH+](C[C@H]3[NH+]=c4c(Cl)cccc4=C3C)CC2)[C@H]1OC
|
C64002325_decoy
|
MK14
|
Decoy
| 0
| -7.70619
| -7.55
| -2.84
| -4.444249
| 162,112
|
O=C(N/N=C/c1ccccc1O)c1ccc([C@@H]2Nc3ccccc3[C@H]3C=CC[C@H]32)cc1
|
C59471597_decoy
|
MK14
|
Decoy
| 0
| -8.52586
| -5.59
| -0.79
| -4.208453
| 177,670
|
Cc1c(C#N)c(N)nc(SCc2ccc([N+](=O)[O-])cc2)c1C#N
|
C39335782_decoy
|
MK14
|
Decoy
| 0
| -6.76398
| -4.94
| -1.24
| -3.298425
| 182,293
|
O=C(NC[C@H](c1ccccc1)[NH+]1CCCCCC1)c1ccc(S(=O)(=O)c2ccc(Cl)cc2)o1
|
C40322223_decoy
|
MK14
|
Decoy
| 0
| -9.66698
| -6.19
| -1.18
| -5.524194
| 165,261
|
Oc1ccc([C@@H]2NC[C@H](c3ccc(Cl)cc3Cl)c3c2[nH]c2ccccc32)cc1
|
C24204162_decoy
|
MK14
|
Decoy
| 0
| -5.26204
| -4.77
| -2.71
| -2.477779
| 177,647
|
C[C@H](C[NH2+]C1CC1)n1cnc2ccc(Br)cc2c1=O
|
C53529948_decoy
|
MK14
|
Decoy
| 0
| -6.71218
| -5.92
| -1.27
| -6.374518
| 171,460
|
CCOc1ccc(C[NH+]2CCNC(=O)[C@H]2CC(=O)NCC(C)(C)CO)cc1
|
C12718884_decoy
|
MK14
|
Decoy
| 0
| -7.95383
| -5.09
| -3.11
| -3.630614
| 189,027
|
CC(C)[C@@H]1CC[C@H](O)[C@H](CN2C[C@@H](C)O[C@H](C)C2)C1
|
C54560807_decoy
|
MK14
|
Decoy
| 0
| -7.27436
| -4.16
| -4.47
| -2.637254
| 185,815
|
C[C@@H](O)[C@@H](NC(=O)c1ccc(COc2ccc(Cl)c3cccnc23)cc1)C(N)=O
|
C33701464_decoy
|
MK14
|
Decoy
| 0
| -9.73418
| -5.6
| -2.28
| -5.219688
| 160,592
|
CC[C@H]([NH3+])[C@H](c1ccccc1Br)[NH+](CC)CCOC
|
C43092914_decoy
|
CXCR4
|
Decoy
| 0
| -7.14688
| -6.47
| -2.19
| -9.116592
| 82,953
|
CC[C@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)N(C)CC(=O)Nc2ccccc2C(F)(F)F)C1=O
|
C08891813_decoy
|
MK14
|
Decoy
| 0
| -6.83091
| -5
| -3.08
| -4.364654
| 183,876
|
S=C(NCc1ccc2c(c1)=C1CCCC[C@H]1[NH+]=2)Nc1cccc(Br)c1
|
C63663742_decoy
|
MK14
|
Decoy
| 0
| -8.24661
| -5.22
| -3.46
| -3.915803
| 169,268
|
CC[C@H](C(=O)Nc1ccc(S(=O)(=O)N(C)C)cc1)n1c(N)nnc1SCc1ccccc1Cl
|
C40173184_decoy
|
MK14
|
Decoy
| 0
| -6.42099
| -4.31
| -2.71
| -3.194478
| 191,215
|
CCN(CC)c1ccc2cc(C(N)=S)/c(=[NH+]/c3cccc(Cl)c3)oc2c1
|
C59170897_decoy
|
MK14
|
Decoy
| 0
| -6.65291
| -5.23
| -3.37
| -3.459404
| 166,062
|
Cc1ccc(CSc2ncc(C(=O)NC[C@H](c3ccc(N(C)C)cc3)[NH+](C)C)c(Cl)n2)cc1
|
C40985842_decoy
|
MK14
|
Decoy
| 0
| -7.66519
| -7.71
| -2.51
| -6.787677
| 165,266
|
Cc1ccccc1NC(=O)[C@@H](C)Sc1nnc(-c2ccoc2C)n1N
|
C23972868_decoy
|
MK14
|
Decoy
| 0
| -7.1919
| -5.15
| -1.22
| -3.919018
| 190,532
|
CN1C(=O)c2cccc3c(S(=O)(=O)Nc4cc(SCC(=O)[O-])c(O)c5ccccc45)ccc1c23
|
C08870448_decoy
|
MK14
|
Decoy
| 0
| -6.3121
| -6.09
| -1.3
| -3.332863
| 186,472
|
COc1cc2cc(CN(CCc3ccccc3)S(=O)(=O)c3c(C)cc(C)cc3C)c(=O)[nH]c2cc1OC
|
C00923380_decoy
|
MK14
|
Decoy
| 0
| -5.6344
| -5.67
| -1.74
| -4.058579
| 164,975
|
CC(C)c1ccc(NC(=O)CN2C(=O)C=C(c3ccccc3)Nc3ccccc32)cc1
|
C21631879_decoy
|
MK14
|
Decoy
| 0
| -8.9469
| -4.84
| -0.99
| -3.924683
| 186,440
|
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.