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
⌀ |
|---|---|---|---|---|---|---|---|---|---|
COc1cccc([C@@H]2C(C#N)=C(N)O[C@@H]3N=NC(C)=C23)c1OCc1ccc(Br)cc1
|
C38610792_decoy
|
WEE1
|
Decoy
| 0
| -7.2946
| -5.56
| -2.98
| -5.393714
| 112,937
|
CC[C@H](c1nnnn1C(C)(C)CC)[NH+](Cc1ccccc1)Cc1cc2ccc(C)c(C)c2[nH]c1=O
|
C13065008_decoy
|
MK14
|
Decoy
| 0
| -6.59816
| -5.45
| -3.67
| -3.55371
| 164,831
|
C[C@@H]1C[C@H](C)C[NH+](CC(=O)Nc2nc(-c3c[nH]c4ccccc34)cs2)C1
|
C09578818_decoy
|
MK14
|
Decoy
| 0
| -9.28925
| -4.76
| -1.15
| -5.21412
| 173,628
|
COc1cc(/C=N/NC(=O)c2ccc([N+](=O)[O-])cc2)ccc1OCc1ccc(Cl)cc1Cl
|
C59425667_decoy
|
WEE1
|
Decoy
| 0
| -8.79678
| -7.86
| -1.52
| -6.663181
| 116,452
|
C[C@H](c1ccccc1)N1C(=O)[C@@H](C)[NH2+]C12CCN(S(=O)(=O)c1cccc(C(F)(F)F)c1)CC2
|
C36027162_decoy
|
WEE1
|
Decoy
| 0
| -8.69485
| -6.34
| -1.62
| -6.199547
| 111,641
|
O=C(NC[C@@H]1CCN(c2ccccc2)C1)C(=O)Nc1cc(Cl)ccc1F
|
C41895192_decoy
|
MK14
|
Decoy
| 0
| -6.41068
| -6.44
| -1.41
| -4.012379
| 180,242
|
O=C(NCCSCc1ccccc1)[C@H]1CN(C(=O)c2ccc(Cl)cc2Cl)CC12CC[NH2+]CC2
|
C39658288_decoy
|
MK14
|
Decoy
| 0
| -8.00493
| -3.96
| -2.38
| -3.58269
| 178,988
|
CCCc1nc(-c2ccc(N3CCC[C@H](C(=O)N4CCC(C(N)=O)([NH+]5CCCCC5)CC4)C3)c(F)c2)no1
|
C40876413_decoy
|
WEE1
|
Decoy
| 0
| -8.83607
| -7.52
| -2.96
| -6.921793
| 111,795
|
CCOc1ccc2oc(-c3ccc(C)cc3)c/c(=[NH+]\CC[NH+](CC)CC)c2c1
|
C28302767_decoy
|
CXCR4
|
Decoy
| 0
| -7.93511
| -8.05
| -0.86
| -8.516404
| 83,646
|
O=C(OCC[NH+]1CCN(c2[nH+]cc(C(F)(F)F)cc2Cl)CC1)c1cccs1
|
C08782010_decoy
|
CXCR4
|
Decoy
| 0
| -9.63258
| -7.52
| -1.56
| -9.080225
| 85,538
|
CC[NH+]1CCC[C@H]1CN(Cc1ccco1)C(=S)NC1CC(C)(C)[NH2+]C(C)(C)C1
|
C21264292_decoy
|
MK14
|
Decoy
| 0
| -7.08489
| -4.08
| -4.43
| -3.941235
| 160,189
|
C=CCN1C(=O)[C@@H](Cc2cc(C)ccc2C)Oc2cc(N)ccc21
|
C62496098_decoy
|
MK14
|
Decoy
| 0
| -5.66951
| -4.9
| -2
| -2.820344
| 159,866
|
Cc1cc(C)c(C(=O)C[C@@]2(O)C(=O)N(Cc3ccccc3)c3ccc(Cl)cc32)c(C)c1
|
C08922018_decoy
|
MK14
|
Decoy
| 0
| -6.82036
| -5.62
| -1.32
| -3.353077
| 185,181
|
CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccc([NH+](CC)CC)cc3)C2)[C@H]1c1ccco1
|
C08818345_decoy
|
WEE1
|
Decoy
| 0
| -9.23192
| -5.92
| -2.23
| -5.363731
| 116,952
|
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3SCC[NH3+]
|
C05492863_decoy
|
CXCR4
|
Decoy
| 0
| -10.8746
| -9.14
| -2.35
| -4.612936
| 84,794
|
Cc1cc([N+](=O)[O-])ccc1NC(=S)NC(=O)/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1
|
C14274986_decoy
|
MK14
|
Decoy
| 0
| -9.00858
| -5.49
| -2.81
| -4.118746
| 162,530
|
CCC(C)(C)n1nnnc1C[NH+](Cc1ccc(C)cc1)Cc1cc2c(C)ccc(C)c2[nH]c1=O
|
C13033369_decoy
|
MK14
|
Decoy
| 0
| -6.45594
| -6.29
| -2.71
| -3.779618
| 163,835
|
CCOC(=O)C1=C(COC(=O)CNC(=O)COc2ccccc2)NC(=O)N[C@@H]1c1ccc(OC)cc1
|
C08625789_decoy
|
MK14
|
Decoy
| 0
| -8.08031
| -5.87
| -3.36
| -5.701757
| 166,424
|
COc1ccc(N2CC[NH+](Cc3ccc(F)cc3F)[C@H](C)C2=O)c(OC)c1
|
C35798825_decoy
|
CXCR4
|
Decoy
| 0
| -8.61572
| -7.45
| -1.2
| -7.2987
| 85,800
|
O=S(=O)(/N=c1/[nH]c2c(s1)C[NH2+]CC2)c1cc(Br)sc1Br
|
C36233273_decoy
|
MK14
|
Decoy
| 0
| -7.05732
| -4.83
| -2.4
| -3.870075
| 158,501
|
O=C(Nc1nc(C23CC4CC(CC(C4)C2)C3)cs1)[C@H]1C(=O)N(Cc2ccco2)[C@@H]2CCCCC2=C1O
|
C63426686_decoy
|
WEE1
|
Decoy
| 0
| -9.21368
| -7.66
| -2.02
| -9.865318
| 115,051
|
C[C@H](Sc1nnc(Nc2ccccc2)s1)C(=O)NC1(C#N)CCCCC1
|
C06560014_decoy
|
MK14
|
Decoy
| 0
| -7.68348
| -4.72
| -1.76
| -3.982112
| 187,317
|
O=C1OC(c2ccccc2F)=N/C1=C\Nc1ccc(Cl)cc1Cl
|
C01513212_decoy
|
MK14
|
Decoy
| 0
| -8.26927
| -5.97
| -1.16
| -4.385892
| 188,660
|
CC1(C)Cc2cccc(O[C@@H]3CCCCC[C@H]3O)c2O1
|
C44195924_decoy
|
MK14
|
Decoy
| 0
| -8.32096
| -7.02
| -0.77
| -6.499231
| 185,807
|
Cc1ccc(S(=O)(=O)CNC(=O)[C@H]([C@H](C)c2ccccc2)N(C)C(=O)c2c(O)cccc2O)cc1
|
C36531037_decoy
|
MK14
|
Decoy
| 0
| -8.87227
| -6.86
| -3.85
| -6.161459
| 186,695
|
COc1ccc(-c2cc(C)cc3c2O[C@H](CNC(=O)[C@H]2CCCC4=c5ccccc5=[NH+][C@H]42)C3)nn1
|
C64023991_decoy
|
MK14
|
Decoy
| 0
| -6.90972
| -7.3
| -2.57
| -5.021957
| 170,918
|
CC[C@H](C(=O)Nc1scc(-c2ccc3c(c2)OCCO3)c1C(=O)OC)n1c(N)nnc1SCC#N
|
C40173518_decoy
|
MK14
|
Decoy
| 0
| -9.25426
| -5.1
| -1.47
| -5.575162
| 191,307
|
O=C1C[C@@H](c2cccs2)CC2=C1[C@@H](c1cccc(Cl)c1Cl)Nc1ccccc1N2
|
C21231130_decoy
|
MK14
|
Decoy
| 0
| -7.11852
| -4.83
| -3.26
| -2.801087
| 159,998
|
CC(C)C(=O)Nc1ccc(NC(=O)NC[C@]2([NH+](C)C)CCC[C@@H](C)C2)cc1
|
C65513925_decoy
|
MK14
|
Decoy
| 0
| -7.56945
| -4.96
| -2.44
| -3.687687
| 167,019
|
COc1cccc(NC(=O)c2sc3[nH+]c(N4CCCC4)c4c(c3c2N)CC(C)(C)OC4)c1
|
C13557158_decoy
|
CXCR4
|
Decoy
| 0
| -9.02752
| -11.29
| -0.65
| -8.765354
| 82,638
|
O=C(Cn1ccc2cc(OCc3ccccc3)ccc21)NCCc1c[nH]c2ccc(Cl)cc12
|
C40266809_decoy
|
MK14
|
Decoy
| 0
| -8.74866
| -6.35
| -2.81
| -5.353035
| 178,211
|
C[C@@H]([C@H]1CCCO1)N1C(=O)/C(=C/c2cc3ccccc3o2)SC1=S
|
C66145506_decoy
|
MK14
|
Decoy
| 0
| -8.48383
| -5.16
| -1.4
| -4.063982
| 174,214
|
CC1(C)C(=O)Nc2ccccc2N1C(=O)COC(=O)CNC(=O)c1sc2ccccc2c1Cl
|
C09595549_decoy
|
MK14
|
Decoy
| 0
| -2.57567
| -6.62
| -3.64
| -2.956314
| 191,127
|
CC(C)N1C(=O)[C@H](NC(=O)C(=O)NCCC2=c3cc(F)ccc3=[NH+]C2)c2ccccc21
|
C64417478_decoy
|
MK14
|
Decoy
| 0
| -7.03545
| -4.89
| -3.92
| -4.417285
| 179,919
|
CC[NH+]1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N(C)C4CCCCC4)cc3)c2C(=O)OC)C1
|
C08880886_decoy
|
WEE1
|
Decoy
| 0
| -10.2441
| -9.3
| -1.92
| -9.345634
| 111,969
|
O=C(NCc1cccc(OC(F)F)c1)[C@@H]1CN(C(=O)c2ccc(Cl)cc2Cl)CC12CC[NH2+]CC2
|
C39678404_decoy
|
WEE1
|
Decoy
| 0
| -9.01499
| -9.2
| -1.29
| -10.206966
| 111,680
|
Cc1cccc(NC(=S)NNC(=O)c2ccc(-c3cc(Cl)ccc3Cl)o2)c1
|
C15428416_decoy
|
MK14
|
Decoy
| 0
| -9.23249
| -4.82
| -1.94
| -4.169376
| 187,339
|
C=CCNC(=O)c1cccc2c1N[C@H](c1ccc(Cl)c([N+](=O)[O-])c1)[C@@H]1CC=C[C@@H]21
|
C20704392_decoy
|
MK14
|
Decoy
| 0
| -5.55655
| -6.87
| -2.12
| -3.630861
| 175,491
|
Cc1ccc([C@H]2C[C@@H](c3ccc(F)cc3)n3nnnc3N2)cc1C
|
C15866366_decoy
|
MK14
|
Decoy
| 0
| -5.66633
| -4.87
| -1.12
| -2.569046
| 164,686
|
Cc1nn(-c2ccccc2)c(Cl)c1/C=C/c1ccc2cccc(O)c2n1
|
C04151172_decoy
|
MK14
|
Decoy
| 0
| -9.38735
| -6.71
| -0.66
| -4.991605
| 188,722
|
NC(=O)[C@H]1CCC[NH+](Cc2ccc3c(c2)C[NH+](Cc2cc4c(cc2Cl)OCO4)CCO3)C1
|
C11872017_decoy
|
MK14
|
Decoy
| 0
| -7.38128
| -5.76
| -2.22
| -3.512151
| 163,525
|
Cc1ccc(CNC(=O)CC2CCN(C(=O)[C@@H]3C=c4cc(Cl)ccc4=[NH+]3)CC2)o1
|
C64605565_decoy
|
MK14
|
Decoy
| 0
| -8.89205
| -5.81
| -3.37
| -5.820071
| 190,617
|
CC(C)CC(=O)N(Cc1ccco1)[C@H](C(=O)NC1CCCCC1)c1c(O)cc(O)cc1O
|
C36494681_decoy
|
MK14
|
Decoy
| 0
| -6.03136
| -4.55
| -2.88
| -3.121948
| 184,094
|
CCCCCCN(C(=O)CC(C)(C)C)[C@@H](C)c1nc2ccccc2c(=O)n1-c1ccc(Br)cc1
|
C35040077_decoy
|
MK14
|
Decoy
| 0
| -6.50565
| -4.67
| -2.68
| -3.195538
| 174,245
|
COc1ccc([C@@H]2CC(=O)C3=C(C2)N[C@@H]2N=NC(O)=C2[C@H]3c2ccc(OC)c(OC)c2OC)cc1OC
|
C39359255_decoy
|
MK14
|
Decoy
| 0
| -7.8542
| -4.76
| -3.04
| -3.597592
| 164,055
|
C[C@@H]1CN(C(=O)NCCc2c[nH]c3ccccc23)C[C@H](c2ccccc2)O1
|
C67589507_decoy
|
MK14
|
Decoy
| 0
| -7.54566
| -1.17
| -1.39
| -2.501663
| 187,020
|
CCc1ccc2c(CN3Cc4ccccc4C[C@H]3C(N)=O)cc(=O)oc2c1
|
C15028016_decoy
|
MK14
|
Decoy
| 0
| -8.99822
| -6.15
| -1.06
| -4.812324
| 173,803
|
O=c1cc(CSc2nnc(-c3ccco3)n2Cc2ccccc2)c2ccc(Br)cc2o1
|
C08619829_decoy
|
MK14
|
Decoy
| 0
| -6.53513
| -6.69
| -1.81
| -3.850232
| 170,327
|
Cc1sc2ncnc(N[C@H]3CCCCC[C@H]3[NH3+])c2c1C
|
C63214708_decoy
|
MK14
|
Decoy
| 0
| -6.62418
| -4.91
| -1.58
| -2.768869
| 159,220
|
CN(CC[NH+](C)C1CCCCC1)C(=O)c1ccc(Br)s1
|
C65910812_decoy
|
MK14
|
Decoy
| 0
| -8.29274
| -6.01
| -2.55
| -4.321425
| 161,120
|
CCc1cccc(CC)c1NC(=O)COc1ccc2c(=O)c(Oc3cc(C)c(Cl)c(C)c3)coc2c1
|
C01993571_decoy
|
MK14
|
Decoy
| 0
| -9.37895
| -6.57
| -3.54
| -6.152049
| 184,878
|
COC(=O)c1ccc([C@H]2C(C#N)=C(N)OC3=NN=C(C(C)C)[C@H]32)cc1
|
C05633487_decoy
|
MK14
|
Decoy
| 0
| -5.54701
| -4.45
| -0.28
| -2.661217
| 182,317
|
NS(=O)(=O)c1ccc(/[NH+]=c2\oc3ccc(Cl)cc3cc2C(=O)Nc2ccccc2F)cc1
|
C59170693_decoy
|
MK14
|
Decoy
| 0
| -6.63592
| -5.67
| -2.47
| -3.487681
| 173,115
|
CC(C)(C)NC(=O)CNC(=O)/C=C/c1ccc(I)o1
|
C15175677_decoy
|
MK14
|
Decoy
| 0
| -7.25094
| -4.62
| -1.91
| -3.966383
| 193,407
|
O=C1NC2(CCCC2)Nc2c1sc1nc(-c3cccs3)cc(C(F)(F)F)c21
|
C01017334_decoy
|
MK14
|
Decoy
| 0
| -8.77418
| -4.78
| 0.15
| -3.266303
| 179,325
|
Cc1nc2sc3c(c2c2nnc(SCC(=O)Nc4nc(C(C)(C)C)cs4)n12)CC[C@H](C)C3
|
C13499740_decoy
|
MK14
|
Decoy
| 0
| -10.2148
| -5.58
| -2.73
| -4.955417
| 167,480
|
Cc1cc(C)c(S(=O)(=O)NC2C[C@H]3CC[C@@H](C2)[NH2+]3)c(C)c1
|
C40746350_decoy
|
MK14
|
Decoy
| 0
| -5.0603
| -7.22
| -1.73
| -5.163337
| 159,090
|
Cc1cc(Br)c(NC(=O)C[NH2+]C(C)C)c(Br)c1
|
C37386072_decoy
|
MK14
|
Decoy
| 0
| -7.01208
| -5.85
| -1.97
| -5.446634
| 169,778
|
COc1ccc(CN(C(=O)CN2C(=O)C(=O)c3ccccc32)[C@@H](C(=O)Nc2ccc(N(C)C)cc2)[C@H]2CC=CCC2)cc1
|
C08695761_decoy
|
MK14
|
Decoy
| 0
| -7.32513
| -5.59
| -3.74
| -5.119968
| 183,784
|
COc1ccc(-n2cc(-c3ccc(Cl)cc3)nc2NC(=O)CN(CC(C)C)C(=O)C(C)C)cc1
|
C36060935_decoy
|
MK14
|
Decoy
| 0
| -8.30141
| -5.09
| -2.14
| -4.33175
| 166,349
|
Cc1ccc(/C=N/NC(=O)CNC(=O)c2sc3ccccc3c2Cl)o1
|
C04210668_decoy
|
MK14
|
Decoy
| 0
| -8.05105
| -5.47
| -0.98
| -4.301612
| 187,973
|
Cc1ccc([C@H](C)NC(=O)NC[C@H](O)COc2c(C)cccc2C)o1
|
C67590224_decoy
|
MK14
|
Decoy
| 0
| -7.93498
| -6.46
| -2.54
| -5.49416
| 189,121
|
CCS(=O)(=O)NCCNC(=O)NCC(C)(C)[NH+]1C[C@H](C)C[C@@H](C)C1
|
C65523923_decoy
|
MK14
|
Decoy
| 0
| -7.50303
| -6.39
| -3.32
| -4.278555
| 189,055
|
C[C@H]1CCC[C@](CNC(=O)COc2ccc(N(C)S(=O)(=O)c3cccs3)cc2)([NH+](C)C)C1
|
C59890624_decoy
|
MK14
|
Decoy
| 0
| -7.4303
| -4.92
| -4.24
| -4.225765
| 163,766
|
O=C(c1ccc(C#CC2(O)CCCCC2)cc1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1
|
C02820168_decoy
|
MK14
|
Decoy
| 0
| -7.85153
| -5.9
| -3.83
| -3.601197
| 191,732
|
COc1ccc(N2C(=O)[C@@H]3[C@H](CC4=c5ccccc5=[NH+]C4)N[C@@]4(C(=O)Nc5ccc(C)cc54)[C@@H]3C2=O)cc1
|
C63375961_decoy
|
MK14
|
Decoy
| 0
| -6.08776
| -5.35
| -1.16
| -2.905753
| 176,910
|
C/C(=C/C(=O)c1c(O)c2ccccc2n(C)c1=O)N1CCCCC1
|
C06691180_decoy
|
MK14
|
Decoy
| 0
| -7.75016
| -4.92
| -1.67
| -4.272153
| 164,641
|
CN1c2ccccc2N[C@H]1CCc1ccc(NC(=O)[C@@H]2C=c3cc(Cl)ccc3=[NH+]2)cc1
|
C63600718_decoy
|
MK14
|
Decoy
| 0
| -9.48368
| -6.73
| -1.54
| -5.625235
| 169,267
|
C[C@@H](Sc1nnc(NCCc2cccs2)s1)C(=O)Nc1sc2c(c1C#N)CCCCC2
|
C24720037_decoy
|
MK14
|
Decoy
| 0
| -10.108
| -5.26
| -1.59
| -5.792238
| 183,698
|
CCCc1cc2c(c(=O)n1C)[C@@H](c1cccc(Cl)c1)C(C(=O)OC)=C(N)O2
|
C40569603_decoy
|
MK14
|
Decoy
| 0
| -5.8938
| -6.76
| -2.79
| -4.409952
| 178,040
|
COc1ccccc1[C@H](C)NC(=O)N(C)C1CC[NH+](C2CCC(C)CC2)CC1
|
C66174212_decoy
|
MK14
|
Decoy
| 0
| -6.84023
| -3.95
| -4.2
| -3.141588
| 164,614
|
N#CC(C#N)=Cc1ccc(SC2CCCCC2)c([N+](=O)[O-])c1
|
C00049116_decoy
|
MK14
|
Decoy
| 0
| -4.4251
| -4.46
| -2.25
| -2.294642
| 188,486
|
Cc1ccc(C)c2[nH]c(=O)c([C@H](c3nnnn3C[C@@H]3CCCO3)[NH+]3CCC(Cc4ccccc4)CC3)cc12
|
C06405705_decoy
|
MK14
|
Decoy
| 0
| -6.58221
| -5.65
| -3.96
| -3.40631
| 179,830
|
CCc1nc(SCC(=O)c2ccc(O)c(O)c2)c(C#N)c2c1CCCC2
|
C20120569_decoy
|
MK14
|
Decoy
| 0
| -9.35208
| -5.45
| -0.63
| -4.842523
| 178,836
|
O=C(CS[C@H]1NN=C(Nc2ccccc2)S1)NCCC1=c2ccccc2=[NH+]C1
|
C64713725_decoy
|
MK14
|
Decoy
| 0
| -8.27367
| -6.48
| -1.76
| -5.475327
| 174,421
|
CC(C)(C)NC(=O)[C@H](c1c(O)cc(O)cc1O)N(C(=O)Cc1ccc(Br)cc1)C(C)(C)C
|
C36583878_decoy
|
MK14
|
Decoy
| 0
| -5.80688
| -4.4
| -3.3
| -3.461422
| 167,455
|
O=C(Nc1nc2ccc(Br)cc2s1)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
|
C11121511_decoy
|
MK14
|
Decoy
| 0
| -9.11759
| -5.08
| -1.14
| -4.396222
| 158,078
|
C#CC[NH+]1CCC(Nc2ccc(Br)cc2[N+](=O)[O-])CC1
|
C37318415_decoy
|
MK14
|
Decoy
| 0
| -7.73261
| -5.84
| -1.98
| -7.830298
| 167,784
|
O=C(Nc1ccc(Br)cc1C(=O)[O-])c1cccc(S(=O)(=O)NC2CC2)c1
|
C13260397_decoy
|
WEE1
|
Decoy
| 0
| -10.0897
| -8.77
| -0.75
| -9.078039
| 113,459
|
COc1ccc([C@H]([NH3+])c2ccc(Br)cc2Cl)c(OC)c1
|
C37365737_decoy
|
MK14
|
Decoy
| 0
| -6.01817
| -0.31
| -0.89
| -1.514482
| 165,839
|
S=C(NCc1ccccc1)N/[NH+]=c1/oc2ccccc2cc1-c1ccc(Br)cc1
|
C39916658_decoy
|
WEE1
|
Decoy
| 0
| -8.0456
| -6.66
| -2.48
| -5.304314
| 114,336
|
CC1(C)C[C@H](NC(=O)C2CC2)[C@@]2(CCC(=O)NCc3ccco3)CC[C@](C)(O)C[C@@H]12
|
C12531700_decoy
|
MK14
|
Decoy
| 0
| -7.36115
| -5.04
| -3.47
| -3.10832
| 159,656
|
CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1cc(COc2ccc(F)cc2Cl)c(C)s1
|
C01085012_decoy
|
MK14
|
Decoy
| 0
| -8.41214
| -6.85
| -1.46
| -5.749861
| 183,676
|
O=S(=O)(Nc1ccc(Cl)cn1)c1cccc(S(=O)(=O)c2ccc(Cl)cc2)c1
|
C06088986_decoy
|
MK14
|
Decoy
| 0
| -9.13092
| -7.41
| -1.37
| -12.758572
| 174,741
|
CCOC(=O)Cc1csc(NC(=O)CCc2csc(NC(=O)c3ccc[nH]c3=O)n2)n1
|
C21689893_decoy
|
MK14
|
Decoy
| 0
| -9.11145
| -5.82
| -0.71
| -5.934766
| 181,842
|
CC[C@@H](C)Sc1nnc(NC(=O)CSc2n[nH]c(N/N=C(\C)c3ccc(F)cc3)n2)s1
|
C21081991_decoy
|
MK14
|
Decoy
| 0
| -9.59504
| -5.91
| -2.69
| -5.214106
| 184,987
|
COc1ccc(-c2csc(NC(=O)CSc3nc4sc5c(c4c(=O)[nH]3)CCCC5)n2)cc1OC
|
C32697563_decoy
|
MK14
|
Decoy
| 0
| -9.5575
| 14.73
| -1.92
| 0.782818
| 184,646
|
C[C@H](NC(=O)[C@@H](C)NC(=O)c1ccco1)c1cc(F)c(Cl)cc1Cl
|
C07990823_decoy
|
MK14
|
Decoy
| 0
| -8.18805
| -4.38
| -2.36
| -3.77354
| 169,486
|
[H]/N=C1C(=C\c2ccc(OCCOc3ccccc3)cc2)/C(=O)N=C2SC(S(=O)(=O)CC(C)C)=NN2/1
|
C20208611_decoy
|
MK14
|
Decoy
| 0
| -10.0649
| -6.06
| -2.83
| -6.048143
| 170,171
|
Cc1ccc2oc(C(=O)Oc3ccc4c(c3)OC(N)=C(C#N)[C@@H]4c3cccc([N+](=O)[O-])c3)c(C)c2c1
|
C38688193_decoy
|
MK14
|
Decoy
| 0
| -5.76226
| -8.22
| -2.39
| -3.91177
| 181,054
|
C=CCOc1ccc([C@H]2C(C(=O)c3ccc(Br)cc3)=C([O-])C(=O)N2CCCn2ccnc2)cc1
|
C09045641_decoy
|
MK14
|
Decoy
| 0
| -6.02738
| -4.59
| -3.67
| -3.177127
| 186,075
|
CC1=C(C(=O)Nc2cc(C)on2)[C@H](c2ccc(OC(F)(F)F)cc2)NC(=S)N1c1ccccc1
|
C10353145_decoy
|
WEE1
|
Decoy
| 0
| -7.66243
| -5.42
| -3.7
| -5.055173
| 115,859
|
CC[NH+](CC)CCNC(=O)c1ccc(C[NH+]2CCn3cccc3[C@H]2c2ccccc2OC)o1
|
C35594701_decoy
|
MK14
|
Decoy
| 0
| -8.53604
| -4.61
| -2.81
| -4.670828
| 163,179
|
Cc1ccc(-c2n[nH]cc2/C=N/Nc2ncnc3sc(C)c(C)c23)o1
|
C11252397_decoy
|
MK14
|
Decoy
| 0
| -5.23892
| -5.16
| -2.37
| -2.839528
| 182,308
|
CC(C)=C[C@H]1[C@H](C(=O)Nc2ccc(C(=O)NC(C)(C)C)cc2)C1(C)C
|
C31073699_decoy
|
MK14
|
Decoy
| 0
| -6.18845
| -4.49
| -1.26
| -3.041152
| 184,248
|
CCc1cccc2c([C@H](CC(=O)N3CCC(C(N)=O)CC3)c3ccc(C)cc3C)c[nH]c12
|
C35560040_decoy
|
MK14
|
Decoy
| 0
| -5.95721
| -5.84
| -2.46
| -3.612539
| 178,604
|
Cc1cc(=O)oc2cc(OCc3nnsc3Cl)c(Cl)cc12
|
C26594989_decoy
|
MK14
|
Decoy
| 0
| -7.57714
| -4.28
| -1.87
| -3.065569
| 188,444
|
CC[C@H]([NH3+])[C@@H](c1cc(Br)cs1)n1cc[nH+]c1C(C)C
|
C43287998_decoy
|
CXCR4
|
Decoy
| 0
| -8.58576
| -6.72
| -0.49
| -7.995416
| 83,152
|
CN(CC1=NC(=O)[C@@H]2SC=CC2=N1)C(=O)COc1ccc(Br)cc1Br
|
C64182311_decoy
|
MK14
|
Decoy
| 0
| -9.06054
| -4.49
| -0.83
| -3.895225
| 189,268
|
Oc1ccc[nH+]c1N[C@H](c1ccccc1Cl)c1ccc2cccnc2c1O
|
C05813870_decoy
|
MK14
|
Decoy
| 0
| -7.4542
| -7.67
| -4.12
| -4.166005
| 166,981
|
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.