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
⌀ |
|---|---|---|---|---|---|---|---|---|---|
COc1ccc(OC)c(C[NH+]2CCCn3cccc3[C@H]2c2ccccc2)c1
|
C36347924_decoy
|
MK14
|
Decoy
| 0
| -6.02434
| -4.69
| -2.3
| -2.950009
| 161,097
|
COc1cc(/C=N/Nc2nnc(SCC(=O)C3C4CC5CC(C4)CC3C5)n2N)cc(OC)c1OC
|
C20827174_decoy
|
MK14
|
Decoy
| 0
| -7.5302
| -6.51
| -2.59
| -4.555751
| 180,091
|
Cc1cc(C[NH2+][C@H](C)c2cnn(-c3cccc4ccccc34)c2C)[nH]n1
|
C12300383_decoy
|
MK14
|
Decoy
| 0
| -8.64695
| -5.13
| -1.92
| -4.10557
| 175,183
|
Cc1noc2c1N=C(c1ccccc1)C[C@H](c1ccccc1)C2
|
C06483998_decoy
|
MK14
|
Decoy
| 0
| -5.85052
| -4.53
| -0.91
| -2.569025
| 187,584
|
c1ccc(CCC[NH+]2CCN(c3nc(SCc4ccccc4)nc4sc5c(c34)CCCC5)CC2)cc1
|
C34756240_decoy
|
MK14
|
Decoy
| 0
| -9.99036
| -6.19
| -3.32
| -5.348033
| 172,547
|
CC1CCC2(CC1)NC(=O)N(CC(=O)NC(c1ccccc1)c1ccccc1)C2=O
|
C03458042_decoy
|
MK14
|
Decoy
| 0
| -5.62223
| -6.33
| -1.78
| -4.286597
| 177,122
|
C[NH+](C)Cc1ccccc1CNC(=O)NNC(=O)COc1ccccc1F
|
C54398690_decoy
|
MK14
|
Decoy
| 0
| -7.29458
| -5.69
| -3.17
| -3.873778
| 189,044
|
Cc1ccc(Cl)cc1NC(=O)C(=O)NC[C@@H](c1cccn1C)[NH+]1CCCC1
|
C11898336_decoy
|
MK14
|
Decoy
| 0
| -8.29649
| -5.89
| -1.72
| -6.964027
| 158,326
|
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2[nH+]c4ccccc4n2[C@H]3c2c[nH]c3ccccc23)cc1OC
|
C22748735_decoy
|
MK14
|
Decoy
| 0
| -5.97441
| -5.49
| -2.95
| -2.994043
| 159,286
|
CCCCCCC(=O)N1C[C@H](C(=O)N[C@@H]2C[NH+]3CCC2CC3)C2(CC[NH2+]CC2)C1
|
C39663173_decoy
|
MK14
|
Decoy
| 0
| -7.28019
| -6.96
| -4.48
| -3.786234
| 160,197
|
CCCCn1c(SCC(=O)c2c(N)n(CC(C)C)c(=O)[nH]c2=O)nc2sc(C)c(C)c2c1=O
|
C22060385_decoy
|
MK14
|
Decoy
| 0
| -8.97476
| -6.06
| -2.31
| -5.409175
| 182,095
|
O=c1cc(CSc2nc3ccccc3c(=O)n2C2CCCC2)c2ccc(O)cc2o1
|
C20884323_decoy
|
MK14
|
Decoy
| 0
| -5.63081
| -6.22
| -4.41
| -4.085498
| 167,844
|
C=CCN1C(SCC2[NH+]=c3ccccc3=[NH+]2)=NN[C@H]1c1ccncc1
|
C63596516_decoy
|
CXCR4
|
Decoy
| 0
| -8.14624
| -8.02
| -2.04
| -3.731406
| 85,171
|
NC(=O)Nc1ccc(NC(=O)[C@H]2CCN(c3ccc(F)c(F)c3)C2=O)cc1
|
C53234680_decoy
|
MK14
|
Decoy
| 0
| -8.02025
| -7.24
| -2.18
| -4.481737
| 182,451
|
Cc1ccccc1NCN1C(=O)/C(=C/c2ccc(C(C)C)cc2)SC1=S
|
C03102879_decoy
|
MK14
|
Decoy
| 0
| -7.9814
| -7.53
| -1.9
| -6.811005
| 185,223
|
C[C@]1(C2CC2)NC(=O)N(CC(=O)N2CCCN(c3ccc(C(F)(F)F)cn3)CC2)C1=O
|
C25877133_decoy
|
MK14
|
Decoy
| 0
| -7.49905
| -5.44
| -2.45
| -4.348165
| 163,896
|
COc1cc(C[NH+]2CC[C@@H](N3CC[NH+](C)CC3)[C@H](O)C2)cc(Cl)c1O
|
C20233185_decoy
|
CXCR4
|
Decoy
| 0
| -9.32648
| -8.75
| -2.54
| -8.006402
| 83,691
|
Cc1ccc2c(c1)=C(CCNC(=O)CCC(=O)N1CCS[C@H]3[C@H]1[C@H](C)NN3c1ccccc1)C[NH+]=2
|
C63666772_decoy
|
MK14
|
Decoy
| 0
| -8.19874
| -4.27
| -2.32
| -3.684542
| 168,312
|
O[C@@H](C[NH2+]CCc1ccc(-c2csc(-c3ccccc3)n2)cc1)c1cccnc1
|
C28958888_decoy
|
MK14
|
Decoy
| 0
| -8.82731
| -5.41
| -2.91
| -4.107569
| 157,782
|
CN(C)c1ccc([C@@H](CNC(=O)CC2CCCC2)C2=c3ccccc3=[NH+]C2)cc1
|
C63830731_decoy
|
MK14
|
Decoy
| 0
| -6.4683
| -5.17
| -2.71
| -3.537468
| 187,670
|
Cc1cc(Br)ccc1NC[C@@H](O)c1ccc2c(c1)OCO2
|
C37875640_decoy
|
MK14
|
Decoy
| 0
| -8.25509
| -5.01
| -1.09
| -3.665384
| 159,354
|
CC(C)[C@@H](C)NC(=O)COc1ccc(Br)cc1C[C@H](C)[NH3+]
|
C49309164_decoy
|
MK14
|
Decoy
| 0
| -7.8495
| -6.64
| -3.81
| -3.808631
| 167,596
|
O=C(Nc1ccccc1)Nc1ccc(NC(=O)c2ccccc2SCc2cscn2)cc1
|
C23182370_decoy
|
WEE1
|
Decoy
| 0
| -9.37174
| -5.57
| -4.52
| -5.40103
| 114,472
|
C[NH+](Cc1ccc(Br)cc1)[C@@H](C[NH3+])c1ccc(Br)o1
|
C48881918_decoy
|
MK14
|
Decoy
| 0
| -9.04351
| -3.91
| -1.1
| -3.5964
| 157,836
|
Cc1cc(C(=O)N(NC(=O)C(O)(c2ccccc2)c2ccccc2)[C@H](c2ccccc2)c2ccco2)cs1
|
C02208082_decoy
|
WEE1
|
Decoy
| 0
| -7.66699
| -4.98
| -2.48
| -5.893862
| 111,824
|
CC(C)c1cc(Br)ccc1OCC(=O)Nc1sc2c(c1C(N)=O)CC[C@@H](C)C2
|
C01984261_decoy
|
MK14
|
Decoy
| 0
| -7.71015
| -4.96
| -1.22
| -3.679607
| 177,259
|
O=C(Cn1cnc2scc(-c3cccs3)c2c1=O)Nc1ccc(-c2cn3ccsc3n2)cc1
|
C23244856_decoy
|
MK14
|
Decoy
| 0
| -7.1826
| -5.15
| -0.47
| -3.740174
| 168,046
|
CCN(CC)c1ccc([C@@H]2C(C#N)=C(N)N(c3ccc([N+](=O)[O-])cc3Cl)C3=C2C(=O)CCC3)cc1
|
C15218665_decoy
|
MK14
|
Decoy
| 0
| -7.2221
| -4.62
| -1.29
| -3.270996
| 188,083
|
Cc1sc2nc(-c3ccc(Cn4cccn4)cc3)[nH]c(=O)c2c1C
|
C53843392_decoy
|
MK14
|
Decoy
| 0
| -6.50129
| -5.14
| -0.36
| -3.146443
| 167,758
|
O=S(=O)(c1ccc(/N=C/c2c(O)ccc3ccccc23)cc1)N1CCOCC1
|
C02707807_decoy
|
MK14
|
Decoy
| 0
| -8.95336
| -5.77
| -2.32
| -4.134754
| 189,827
|
C[C@H]1C[C@H](C)C[NH+](CCCNC(=O)[C@]2(C)Cn3c(cc4ccccc43)C(=O)N2Cc2cccs2)C1
|
C37443823_decoy
|
MK14
|
Decoy
| 0
| -6.91428
| -5.85
| -1.63
| -3.590293
| 191,845
|
CC(C)[C@H]1CC[C@@H](C)[C@@H](C(O)(C(F)(F)F)C(F)(F)F)C1=O
|
C05160380_decoy
|
MK14
|
Decoy
| 0
| -3.4712
| -2.02
| -3.12
| -1.543282
| 171,073
|
CC(C)[NH+](CCN1C(=O)c2ccccc2N[C@H]1SCc1nc2ccc(Cl)cc2c(=O)[nH]1)C(C)C
|
C39462481_decoy
|
MK14
|
Decoy
| 0
| -6.91105
| -5.47
| -1.06
| -3.666117
| 190,087
|
Cc1ccc(N2C(=O)/C(=C\C3[NH+]=c4ccccc4=[NH+]3)SC2=S)cc1C
|
C39156564_decoy
|
CXCR4
|
Decoy
| 0
| -8.72927
| -9.62
| -2.5
| -7.217613
| 83,598
|
CCN(C1CCCCC1)S(=O)(=O)c1ccc(S(N)(=O)=O)cc1F
|
C60496342_decoy
|
MK14
|
Decoy
| 0
| -7.5924
| -4.47
| -1.7
| -4.044461
| 166,305
|
CCc1ccc([C@@H]2NCCc3c2sc2ncnn32)cc1
|
C28428960_decoy
|
MK14
|
Decoy
| 0
| -6.79692
| -4.47
| -1.2
| -2.876692
| 170,635
|
O=C(C[C@@H](c1ccccc1)c1ccccc1O)NC[C@@H]1OCCc2ccccc21
|
C00892581_decoy
|
MK14
|
Decoy
| 0
| -8.44599
| -4.53
| -4.69
| -3.80789
| 178,873
|
CCCCOC(=O)C1=C(N)N2C(=O)[C@H](C)SC2=C(C(=O)OCC)[C@@H]1c1ccc(Cl)cc1Cl
|
C03624575_decoy
|
MK14
|
Decoy
| 0
| -7.10107
| -5.98
| -1.79
| -4.845577
| 186,126
|
CCCN(C(=O)/C(=C/c1ccccc1)c1ccccc1)[C@H](C(=O)NC(C)(C)C)c1ccc(O)c(OC)c1
|
C36559880_decoy
|
MK14
|
Decoy
| 0
| -5.06834
| -5.47
| -2.3
| -3.256717
| 175,954
|
COc1cc([C@H]2C(C#N)=C(N)O[C@H]3N=NC(C)=C23)cc(Br)c1OCc1cccc(F)c1
|
C39962536_decoy
|
WEE1
|
Decoy
| 0
| -9.31906
| -6.07
| -2.26
| -5.358121
| 115,891
|
O=C(NC[C@@H]1CCCO1)c1ccccc1NS(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1
|
C09203148_decoy
|
MK14
|
Decoy
| 0
| -8.21326
| -5.38
| -2.08
| -4.59071
| 164,174
|
COc1ccc(C(=O)N2C[C@@H]3C[C@H](C2)c2ccc(NC(=O)Nc4cc(OC)cc(OC)c4)c(=O)n2C3)cc1
|
C04236425_decoy
|
WEE1
|
Decoy
| 0
| -7.4013
| -7.92
| -2.17
| -5.826939
| 114,204
|
Nc1c(-c2nc(-c3ccc4c(c3)OCO4)cs2)nnn1-c1cc(C(F)(F)F)ccc1Cl
|
C64948721_decoy
|
WEE1
|
Decoy
| 0
| -9.43179
| -8.9
| -1.06
| -6.71238
| 112,953
|
O=C(c1cccc(Br)c1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1
|
C15692928_decoy
|
MK14
|
Decoy
| 0
| -8.50146
| -5.19
| -0.81
| -3.743059
| 189,336
|
C[C@H]([NH2+]Cc1c[nH]nc1C(C)(C)C)c1ccc(S(=O)(=O)N(C)C)cc1
|
C67220426_decoy
|
MK14
|
Decoy
| 0
| -8.18019
| -6.36
| -1.75
| -5.723682
| 188,920
|
CNC(=O)NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccc(C)cc1
|
C05736328_decoy
|
WEE1
|
Decoy
| 0
| -7.8273
| -8.7
| -2.82
| -8.451695
| 113,524
|
N/C(=N/O)C1(C(=O)N2CCO[C@H]3CCCC[C@@H]32)CCCC1
|
C44792805_decoy
|
WEE1
|
Decoy
| 0
| -7.49047
| -8.63
| -0.99
| -9.134622
| 112,579
|
CCn1c(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)nc2sc(C)c(C)c2c1=O
|
C02368859_decoy
|
MK14
|
Decoy
| 0
| -9.46003
| -5.12
| -2.84
| -5.112832
| 162,173
|
COc1ccc(C2[NH+](Cc3ccccc3O)CC[NH+]2Cc2ccccc2O)cc1
|
C19326854_decoy
|
MK14
|
Decoy
| 0
| -5.89403
| -5.7
| -1.91
| -3.704968
| 157,838
|
O=C(CSc1nnc(NC(=O)c2ccccc2Br)s1)Nc1ccc2c(c1)oc1ccccc12
|
C08443508_decoy
|
MK14
|
Decoy
| 0
| -8.72979
| -7.3
| -1.41
| -5.015409
| 162,126
|
C[C@@H](OC(=O)c1ccc2c(c1)NC(=O)CS2)C(=O)Nc1ccc([N+](=O)[O-])cc1
|
C09074883_decoy
|
MK14
|
Decoy
| 0
| -7.30383
| -5.53
| -1.81
| -5.213801
| 191,582
|
Cc1[nH]c2ccccc2c1CCNC(=O)N1CCO[C@@H](c2ccc(F)c(F)c2)C1
|
C67082683_decoy
|
MK14
|
Decoy
| 0
| -8.50415
| -5.93
| -2.31
| -4.240424
| 177,719
|
Nn1c(N/N=C/c2ccc(Cl)cc2)nnc1SCC(=O)c1ccc(Br)cc1
|
C20528278_decoy
|
WEE1
|
Decoy
| 0
| -9.31662
| -8.46
| -2.07
| -11.623478
| 111,325
|
O=C([O-])c1ccc(NC(=O)[C@@H]2CC(=O)N(Cc3ccc(F)cc3)/C(=N/c3ccc(F)cc3)S2)cc1
|
C58944018_decoy
|
WEE1
|
Decoy
| 0
| -7.76504
| -5.11
| -1.72
| -4.872881
| 116,746
|
Cc1cc(C(=O)N[C@H](C)c2cccc(NC(=O)c3ccccc3)c2)c2nc3n(c2n1)CCCCC3
|
C46757757_decoy
|
WEE1
|
Decoy
| 0
| -9.30411
| -6.53
| -2.38
| -5.87239
| 113,691
|
C[C@H](c1ccccc1)[C@H](C(=O)NC1CCCCC1)N(C)C(=O)C(O)(c1ccccc1)c1ccccc1
|
C36534616_decoy
|
WEE1
|
Decoy
| 0
| -8.99945
| -4.72
| -3.6
| -4.351078
| 116,035
|
CCC[C@@H](c1nnnn1C(C)(C)C)N(Cc1ccccc1)Cc1cc2cc(C)c(C)cc2[nH]c1=O
|
C13499428_decoy
|
MK14
|
Decoy
| 0
| -7.73382
| -5.59
| -2.15
| -3.847185
| 166,360
|
CCc1ccccc1NC(=O)C[C@H]1C(=O)NCCN1C(=O)C[NH+]1CCN(C(=O)c2ccco2)CC1
|
C19961825_decoy
|
MK14
|
Decoy
| 0
| -8.21931
| -5.89
| -2.4
| -4.48219
| 183,083
|
C/C=C/C=C/C(=O)Nc1ccc(S(=O)(=O)/N=C2\CCCCCN2)cc1
|
C15355746_decoy
|
MK14
|
Decoy
| 0
| -6.74115
| -4.43
| -4.57
| -3.276096
| 166,278
|
CCCCOc1cccc(C(=O)Oc2ccc3c(c2)OC(N)=C(C#N)[C@@H]3c2cc(OC)ccc2OC)c1
|
C38659914_decoy
|
MK14
|
Decoy
| 0
| -6.7328
| -7.52
| -1.77
| -4.591371
| 186,938
|
Cc1ccc(-c2ccc(/C=N/NC(=O)CNc3ccc(I)cc3)o2)c([N+](=O)[O-])c1
|
C04108737_decoy
|
MK14
|
Decoy
| 0
| -7.91174
| -5.09
| -1.52
| -4.210585
| 188,023
|
COc1cc(C(N)=S)cc(Cl)c1OCCOc1ccc(C)c(C)c1
|
C11861447_decoy
|
MK14
|
Decoy
| 0
| -7.31786
| -6.68
| -2.27
| -6.143982
| 178,135
|
Cc1ccc(CN(C(=O)C(O)(c2ccccc2)c2ccccc2)[C@H](C(=O)NC(C)(C)C)c2ccccc2O)o1
|
C36599008_decoy
|
WEE1
|
Decoy
| 0
| -7.21547
| -3.5
| -4.05
| -4.873128
| 113,880
|
O=C(CNc1ccc(I)cc1)N/N=C/C1=c2ccccc2=[NH+]C1
|
C39188288_decoy
|
MK14
|
Decoy
| 0
| -7.88826
| -4.81
| -1.46
| -3.586419
| 171,897
|
Cn1cc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(C4CCCCC4)cc3)CC2)cc1C(N)=O
|
C22023832_decoy
|
WEE1
|
Decoy
| 0
| -10.0341
| -7.38
| -1.16
| -7.187398
| 114,235
|
[H]/N=C1C(=C\c2ccc(OCCOc3cc(C)cc(C)c3)cc2)/C(=O)N=C2SC(S(=O)(=O)CC)=NN2/1
|
C20208339_decoy
|
MK14
|
Decoy
| 0
| -9.46969
| -6.03
| -2.71
| -5.766601
| 170,170
|
CC[C@H](Oc1ccc(C)cc1)C(=O)NNC(=O)COc1c(C)cc(Br)cc1Br
|
C14013896_decoy
|
MK14
|
Decoy
| 0
| -9.33741
| -5.24
| -3.24
| -4.364914
| 183,686
|
Cc1nc(NC(=O)COc2ccc(Cl)cc2)sc1Cc1ccc(S(N)(=O)=O)cc1
|
C36639491_decoy
|
MK14
|
Decoy
| 0
| -9.69335
| -5.35
| -3.02
| -5.299204
| 161,810
|
CCC(=O)NCCc1c(/C=C2/C(=O)NC(=S)N([C@@H](C)CC)C2=O)[nH]c2ccccc12
|
C09281262_decoy
|
MK14
|
Decoy
| 0
| -5.78436
| -6.26
| -3.03
| -3.626987
| 192,178
|
NC(=O)c1cc(C2=Nn3c(nc4scc(-c5ccccc5)c4c3=O)SC2)ccc1O
|
C12777445_decoy
|
MK14
|
Decoy
| 0
| -7.95018
| -8.95
| -3.53
| -5.8151
| 166,713
|
c1ccc(-c2noc(CCC3[NH+]=c4ccccc4=[NH+]3)n2)cc1
|
C63279654_decoy
|
CXCR4
|
Decoy
| 0
| -7.38147
| -8.33
| -3.91
| -3.552605
| 83,871
|
CCc1ccc([C@@H]2C(C#N)=C(N)OC(CSc3nc(C)c(C)c(C)c3C#N)=C2C(=O)OC(C)C)cc1
|
C08934633_decoy
|
MK14
|
Decoy
| 0
| -7.12153
| -5.05
| -1.92
| -3.587538
| 186,927
|
COc1ccc(Br)cc1[C@H](C[NH3+])[NH+](C)[C@H](C)CC(C)C
|
C42577562_decoy
|
CXCR4
|
Decoy
| 0
| -7.93609
| -6.95
| -2.37
| -9.32286
| 82,951
|
C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CNc1ccc(SC(F)F)cc1
|
C26796079_decoy
|
MK14
|
Decoy
| 0
| -6.53121
| -5.53
| -0.68
| -4.211136
| 186,862
|
CCCOc1ccc(/C=C/C(=O)c2ccc3c(c2)=[NH+]C(=O)[NH+]=3)cc1OC
|
C64181990_decoy
|
CXCR4
|
Decoy
| 0
| -7.9661
| -7.54
| -2.53
| -9.780961
| 83,829
|
Cc1c(Cl)cccc1-c1ccc(/C=N/N=C2\NC(=O)CS2)o1
|
C12372479_decoy
|
MK14
|
Decoy
| 0
| -8.02296
| -4.81
| -0.7
| -3.580393
| 177,506
|
CC(=O)Nc1s/c(=[NH+]\c2ccccc2)n(C[C@H]2CCCO2)c1-c1ccccc1
|
C19898755_decoy
|
MK14
|
Decoy
| 0
| -9.00206
| -5.13
| -3.33
| -4.227847
| 164,581
|
Cc1cc(C)cc(OCC(=O)N2C[C@H](C(N)=O)Oc3ccccc32)c1
|
C29360180_decoy
|
MK14
|
Decoy
| 0
| -6.33284
| -7.61
| -1.23
| -3.933675
| 191,091
|
CCc1ccccc1NC(=O)CSc1nnc(-c2ccc(C)c(C)c2)n1C
|
C39761893_decoy
|
MK14
|
Decoy
| 0
| -8.0986
| -5.43
| -2.07
| -4.090865
| 190,853
|
Cc1ccccc1-c1c(C(F)(F)F)oc2c(C)c(O)c(C[NH+](C)C)cc2c1=O
|
C01158990_decoy
|
MK14
|
Decoy
| 0
| -8.41165
| -5.06
| -3.15
| -3.76937
| 164,424
|
C/C(=N/Nc1nc(SCC(=O)Nc2ccc(OC(F)(F)F)cc2)n[nH]1)c1ccc([N+](=O)[O-])cc1
|
C20157474_decoy
|
MK14
|
Decoy
| 0
| -5.8628
| -5.11
| -3.07
| -3.508731
| 166,391
|
O=C(NN1C(=O)/C(=C\c2ccc([N+](=O)[O-])cc2)SC1=S)c1ccccc1Cl
|
C09012726_decoy
|
MK14
|
Decoy
| 0
| -8.60406
| -7.23
| -3.2
| -4.144096
| 184,383
|
CN(C)c1cc(NCCc2ccccc2)c2c(c1N)C(=O)c1ccccc1C2=O
|
C06664852_decoy
|
MK14
|
Decoy
| 0
| -6.3687
| -5.79
| -1.14
| -3.316845
| 186,344
|
CC[C@@H](C)C(=O)N1C[C@@H](C(=O)NC(c2ccc(OC)cc2)c2ccc(OC)cc2)C2(CC[NH2+]CC2)C1
|
C39676560_decoy
|
WEE1
|
Decoy
| 0
| -8.72624
| -9.45
| -1.98
| -8.830854
| 111,790
|
C/C(=N\NC(=O)C(c1ccccc1)c1ccccc1)c1ccc(NC(=O)c2ccc(Br)o2)cc1
|
C08861302_decoy
|
MK14
|
Decoy
| 0
| -9.02126
| -5.28
| -1.56
| -4.850546
| 175,922
|
CC[NH2+][C@H](c1cccc(I)c1)c1ccc2[nH]c(=O)[nH]c2c1
|
C35545825_decoy
|
MK14
|
Decoy
| 0
| -6.2585
| -4.54
| -1.96
| -3.033291
| 165,391
|
COC(=O)c1c(NC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)[C@@H]2c2ccccc2)sc2c1CCCC2
|
C19858033_decoy
|
WEE1
|
Decoy
| 0
| -9.17768
| -8.98
| -3.37
| -7.107709
| 116,928
|
CC[C@@H](Oc1ccc(-c2ccccc2)cc1)C(=O)NNC(=O)COc1ccc(Cl)cc1Br
|
C14768886_decoy
|
MK14
|
Decoy
| 0
| -9.21022
| -7.14
| -3.08
| -4.99819
| 164,486
|
CCOc1cc([C@H]2C(C#N)=C(N)OC3=NN=C(c4cc(OC)ccc4OC)[C@@H]32)cc(Br)c1O
|
C00987186_decoy2
|
MK14
|
Decoy
| 0
| -5.55581
| -4.82
| null | -3.173275
| 162,269
|
C1=C(C[NH2+]C[C@@H](c2ccccn2)N2CCOCC2)[C@H](c2cccc3ccccc23)[NH+]=N1
|
C39460927_decoy
|
MK14
|
Decoy
| 0
| -6.88617
| -5.63
| -2
| -4.786557
| 161,690
|
C=CCn1c(CNc2ccc(I)cc2)nnc1S[C@@H](C)C(=O)N/N=C(\C)CC
|
C59914693_decoy
|
MK14
|
Decoy
| 0
| -8.2706
| -5.9
| -2.29
| -5.538168
| 184,020
|
Cc1ccn2c(NC(C)(C)C)c(-c3cccc(OS(=O)(=O)c4ccc(Br)cc4)c3)[nH+]c2c1
|
C04157270_decoy
|
MK14
|
Decoy
| 0
| -7.61305
| -5.38
| -2.98
| -3.643111
| 173,237
|
COc1c(C)cc(Br)cc1C(=O)NC(=S)N[C@H](C)C12CC3CC(CC(C3)C1)C2
|
C09142378_decoy
|
MK14
|
Decoy
| 0
| -7.75659
| -5.89
| -3.45
| -3.957062
| 164,777
|
Clc1ccc(-c2n[nH]cc2C[NH2+]Cc2ccc(N3CCOCC3)cc2)cc1
|
C67222153_decoy
|
MK14
|
Decoy
| 0
| -7.17769
| -7.85
| -1.71
| -6.529405
| 169,469
|
COc1cc(C)c(Cl)c(C)c1S(=O)(=O)NCCc1c(C)[nH]c2ccc(OC(F)(F)F)cc12
|
C01424307_decoy
|
MK14
|
Decoy
| 0
| -5.95981
| -5.12
| -1.89
| -3.244753
| 183,675
|
C[C@@H]1CCc2c(sc3nc([C@H](C)[NH+](C)Cc4ccc(Br)cc4)[nH]c(=O)c23)C1
|
C23819536_decoy
|
MK14
|
Decoy
| 0
| -8.34504
| -4.81
| -1.94
| -3.662838
| 170,894
|
CN1C(=O)/C(=C/c2ccc(N(C)C)cc2)S/C1=N\c1cccc(O)c1
|
C16937133_decoy
|
MK14
|
Decoy
| 0
| -7.96802
| -7.05
| -1.96
| -6.179845
| 188,692
|
Cc1ccc(Nc2nc(C)c(CCSCC(C)C)c(=O)[nH]2)cc1
|
C16854565_decoy
|
MK14
|
Decoy
| 0
| -8.04396
| -4.51
| -2.78
| -4.160648
| 188,233
|
COc1ccc([C@@H]2Nc3c(O)cccc3[C@H]3C=CC[C@H]32)cc1OC
|
C14479281_decoy
|
MK14
|
Decoy
| 0
| -6.18218
| -5.14
| -0.06
| -2.972368
| 184,179
|
CC1(C)Cc2c(sc(NC(=O)c3c(F)cccc3F)c2C#N)C(C)(C)[NH2+]1
|
C04281269_decoy
|
MK14
|
Decoy
| 0
| -9.00764
| -8.13
| -0.03
| -14.910647
| 173,623
|
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.