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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
⌀ |
|---|---|---|---|---|---|---|---|---|---|
CCc1c(C)c2ccc(NC(=O)/C=C\c3ccccc3)cc2[nH]c1=O
|
C49472048_decoy
|
MK14
|
Decoy
| 0
| -7.01149
| -5.2
| -3.09
| -3.136827
| 159,366
|
CCNC(=O)[C@@H]1C2=C(CCCC2)S[C@H]1NC(=O)/C(C#N)=C/C1=c2ccccc2=[NH+]C1
|
C39992136_decoy
|
WEE1
|
Decoy
| 0
| -9.13878
| -7.45
| -1.87
| -8.14453
| 111,038
|
CS(=O)(=O)N1CCCc2ccc(NC(=O)C(=O)NC[C@@H](c3ccco3)N3CCc4ccccc4C3)cc21
|
C49490837_decoy
|
WEE1
|
Decoy
| 0
| -9.54804
| -8.11
| -2.14
| -8.141431
| 114,250
|
C=CCN(Cc1cccs1)C(=O)[C@@H](C)[NH+]1CCN(c2ccccc2O)CC1
|
C25521521_decoy
|
MK14
|
Decoy
| 0
| -8.78725
| -5.67
| -1.97
| -4.353627
| 160,637
|
Cc1c(/C=C2\SC(=S)N(C[C@@H]3CCCO3)C2=O)c(N2C[C@H](C)C[C@H](C)C2)n(C)c(=O)c1C#N
|
C33812213_decoy
|
MK14
|
Decoy
| 0
| -6.07951
| -6.73
| -1.97
| -5.062505
| 189,260
|
O=C(CSc1nc2ccccc2[nH]1)N/N=C/c1ccc(OCc2ccc(Cl)cc2Cl)cc1
|
C32519907_decoy
|
MK14
|
Decoy
| 0
| -8.29716
| -5.3
| -2.19
| -4.283586
| 180,585
|
C[C@@H](OC(=O)C[C@@H](NC(N)=O)c1ccc(Cl)cc1)C(=O)Nc1cc(Cl)ccc1Cl
|
C20982275_decoy
|
MK14
|
Decoy
| 0
| -7.54076
| -7
| -3.45
| -4.45407
| 160,586
|
Cc1cc(N[C@@H](c2cccc(Br)c2)c2ccc3cccnc3c2O)no1
|
C01463260_decoy
|
MK14
|
Decoy
| 0
| -9.64573
| -5.45
| -1.19
| -4.252065
| 176,673
|
CC[NH+](CC)CCCNC(=S)N(Cc1ccc2c(c1)OCO2)Cc1cc2ccc(C)cc2[nH]c1=O
|
C06193206_decoy
|
MK14
|
Decoy
| 0
| -6.44877
| -4.92
| -0.63
| -3.516015
| 162,273
|
Cc1ccsc1/C=N/NC(=O)COc1ccc(Br)cc1Br
|
C00673693_decoy
|
MK14
|
Decoy
| 0
| -8.99741
| -4.21
| -2.47
| -3.852406
| 185,537
|
NC(=O)N[C@H](CC(=O)N[C@H](c1ccc(F)cc1)c1cccs1)c1ccccc1F
|
C30134859_decoy
|
MK14
|
Decoy
| 0
| -6.61128
| -5.29
| -2.27
| -3.702362
| 159,542
|
Cc1ccc(S(=O)(=O)CNC(=O)[C@H](c2ccccc2C)N(C(=O)CO)c2cccc(Cl)c2)cc1
|
C36552208_decoy
|
MK14
|
Decoy
| 0
| -5.42774
| -6.6
| -4.24
| -3.562671
| 180,056
|
COc1ccccc1NC(=O)CSc1nc(N)c2c3c(sc2n1)CO[C@H](C(C)C)C3
|
C02365282_decoy
|
MK14
|
Decoy
| 0
| -9.74112
| -5.1
| -1.63
| -4.220483
| 190,423
|
O=C(/C=C/c1c(Cl)nc2sccn12)N1CCO[C@@H](c2ccccc2F)C1
|
C66690934_decoy
|
MK14
|
Decoy
| 0
| -7.50763
| -4.44
| -1.43
| -3.326997
| 192,120
|
CC1CC[NH+]([C@@H](C)CNC(=O)C(=O)Nc2ccccc2OC(C)C)CC1
|
C65601793_decoy
|
MK14
|
Decoy
| 0
| -7.87809
| -5.87
| -2.24
| -4.734327
| 188,914
|
COC(CN1CC(=O)N2[C@@H](CC3=c4ccccc4=[NH+][C@H]3[C@@H]2c2ccc([N+](=O)[O-])cc2)C1=O)OC
|
C63141849_decoy
|
MK14
|
Decoy
| 0
| -6.65412
| -5.08
| -2.34
| -3.429879
| 168,566
|
Cc1ccc2c(c1)Cc1c(nc(-c3ccccn3)[nH]c1=S)O2
|
C15830914_decoy
|
MK14
|
Decoy
| 0
| -7.28269
| -5.14
| -0.48
| -2.929767
| 170,630
|
COc1cccc([C@@H]2Nc3c(cccc3[N+](=O)[O-])[C@H]3C=CC[C@H]32)c1
|
C06954619_decoy
|
MK14
|
Decoy
| 0
| -4.35976
| -4.62
| -0.79
| -2.044513
| 177,332
|
CCOC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)COc1ccc(C)cc1Br
|
C01935461_decoy
|
MK14
|
Decoy
| 0
| -8.46873
| -5.6
| -0.68
| -4.869237
| 179,603
|
NC(=S)c1nccnc1Oc1cccc(Br)c1
|
C54398563_decoy
|
MK14
|
Decoy
| 0
| -7.49185
| -6.68
| -0.63
| -9.640982
| 159,060
|
Cc1ccc2c(Sc3ccc(Cl)cc3)c(C(=O)NCCC(C)C)[nH]c2c1
|
C06798820_decoy
|
MK14
|
Decoy
| 0
| -6.24193
| -5.06
| -4.23
| -3.055884
| 167,158
|
N#CC1=C([NH3+])Nc2nc(N3CCCCC3)nc([O-])c2[C@@H]1c1ccc(Cl)cc1
|
C30874435_decoy
|
MK14
|
Decoy
| 0
| -7.32205
| -5.11
| -0.83
| -3.096348
| 174,047
|
O=C1Nc2ccc(Br)c3c2[C@@]1(CCCC[NH+]1CC=C(c2ccccc2)CC1)CCC3
|
C13473723_decoy
|
MK14
|
Decoy
| 0
| -9.27333
| -4.7
| -1.38
| -4.811636
| 172,578
|
CCOC(=O)[C@H]1C(=O)[NH+]=c2cc(Cl)ccc2=C1NCc1ccccc1C(F)(F)F
|
C64392955_decoy
|
MK14
|
Decoy
| 0
| -7.27303
| -5.9
| -1.29
| -3.901477
| 188,871
|
Oc1ccc(/N=C/c2ccc(-c3cccc(Br)c3)o2)cc1-c1nc2ccccc2s1
|
C03211260_decoy
|
MK14
|
Decoy
| 0
| -10.3524
| -7.38
| -1.74
| -5.179013
| 193,464
|
CC[C@@H](C)NS(=O)(=O)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1ccc(O)c(OC)c1)N2
|
C20693524_decoy
|
WEE1
|
Decoy
| 0
| -9.4934
| -8.59
| -1.86
| -8.713437
| 115,122
|
Cc1ccc2c(CC(=O)N[C@H](c3ccc(F)cc3)c3cccs3)coc2c1
|
C17369759_decoy
|
MK14
|
Decoy
| 0
| -6.8985
| -4.75
| -1.84
| -3.254919
| 185,252
|
CC[C@@H](C)[NH+](CCNc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(Cl)cc1)[C@H](C)CC
|
C13561512_decoy
|
MK14
|
Decoy
| 0
| -6.31853
| -4.84
| -3.45
| -3.513136
| 163,281
|
CN(C)c1ccc(/C=N/NC(=O)CNC(=O)c2sc3ccccc3c2Cl)cc1
|
C04210860_decoy
|
MK14
|
Decoy
| 0
| -7.92831
| -4.65
| -1.61
| -4.006497
| 193,322
|
CCOC1=C2Nc3ccccc3C[NH+]2[C@@H](C(=O)N(Cl)Cc2ccccc2)C1
|
C39542703_decoy
|
MK14
|
Decoy
| 0
| -5.63073
| -5.47
| -1.84
| -3.064985
| 169,355
|
CCCOc1ccccc1[C@H]1C(C#N)=C(N)Oc2cc(OC(=O)c3cc4ccccc4oc3=O)ccc21
|
C38700630_decoy
|
MK14
|
Decoy
| 0
| -6.43038
| -6.39
| -1.9
| -3.853351
| 188,062
|
COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3nc(SCc4ccccc4C)nc([O-])c32)cc1
|
C09608825_decoy
|
MK14
|
Decoy
| 0
| -7.80303
| -5.27
| -4.09
| -4.39758
| 160,409
|
COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2C[C@H]([NH2+]CCN(C)C)C[C@@H](c3ccc(C(C)C)cc3)N21
|
C22927075_decoy
|
MK14
|
Decoy
| 0
| -9.28048
| -5.29
| -3.88
| -5.311956
| 157,959
|
O=[N+]([O-])c1ccc(NCC[NH2+]Cc2ccc(-c3ccccc3Cl)o2)c(Cl)c1
|
C20876045_decoy
|
MK14
|
Decoy
| 0
| -7.9829
| -4.82
| -2.56
| -4.085655
| 168,740
|
CC(C)c1ccc([C@H](C)NC(=O)CN2C(=O)N[C@@]3(CCc4ccccc43)C2=O)cc1
|
C36730548_decoy
|
MK14
|
Decoy
| 0
| -7.96326
| -6.85
| -2.21
| -5.496094
| 187,301
|
CC[C@H](C(=O)N1C[C@@H](C(=O)N[C@@H](C#N)c2ccccc2)C2(CC[NH2+]CC2)C1)c1ccccc1
|
C39662452_decoy
|
WEE1
|
Decoy
| 0
| -7.99054
| -7.19
| -4.18
| -7.656722
| 112,170
|
O=C(/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)N[C@H](CO)[C@@H](O)c1ccc([N+](=O)[O-])cc1
|
C03231087_decoy
|
MK14
|
Decoy
| 0
| -6.87684
| -5.63
| -3.83
| -4.725778
| 181,822
|
CC[NH2+][C@@](C)(CCSc1ccc(C(F)(F)F)cn1)C(N)=O
|
C45559318_decoy
|
CXCR4
|
Decoy
| 0
| -7.3067
| -6.98
| -0.95
| -10.377134
| 84,569
|
Cc1nc(C)c(CC(=O)Nc2cc(-c3cc(Cl)cc(Cl)c3)[nH]n2)c(=O)[nH]1
|
C66097241_decoy
|
MK14
|
Decoy
| 0
| -7.48803
| -5.15
| -0.57
| -3.58136
| 166,517
|
Cc1ccc(NC(=O)c2c(C)oc(C)c2C)cc1S(=O)(=O)Nc1ccc(Br)cc1
|
C15666039_decoy
|
WEE1
|
Decoy
| 0
| -8.10626
| -9.64
| -1.94
| -8.31116
| 115,221
|
O=S(=O)(N[C@H]1Cc2ccccc2[C@H]1[NH+]1CCN(Cc2ccc(Cl)cc2)CC1)c1ccccc1
|
C22920505_decoy
|
MK14
|
Decoy
| 0
| -6.49508
| -4.44
| -2.44
| -4.228998
| 191,836
|
Cc1ccc(NC2=NN=C(c3ccc4c(c3)CC(=O)N4C)CS2)cc1C
|
C12608878_decoy
|
MK14
|
Decoy
| 0
| -8.19653
| -5.49
| -2.4
| -4.084437
| 188,687
|
C/C(=N\NC(=O)Cn1nnc2ccccc21)C12CC3CC(CC(C3)C1)C2
|
C07855727_decoy
|
MK14
|
Decoy
| 0
| -7.69798
| -7.74
| -2.98
| -7.227975
| 188,408
|
CC1=C(CC(=O)NC[C@H](C2=c3ccccc3=[NH+][C@@H]2c2ccccc2)c2ccccc2)[C@H](C)ON1
|
C64046559_decoy
|
MK14
|
Decoy
| 0
| -5.75706
| -5.05
| -3.85
| -3.406595
| 166,066
|
CSc1nc(N)nc(SCC(=O)C23CC4CC(CC(C4)C2)C3)c1C#N
|
C04325945_decoy
|
MK14
|
Decoy
| 0
| -6.74595
| -7.54
| -2.87
| -5.05868
| 169,485
|
CCOC(=O)[C@H](C)Nc1c(N)c[nH+]c2ccc(Br)cc12
|
C49371863_decoy
|
MK14
|
Decoy
| 0
| -5.42698
| -6
| -1.17
| -3.324505
| 166,144
|
CCc1ccc(-c2noc(CSc3ncnc4ccsc34)n2)cc1
|
C24713381_decoy
|
MK14
|
Decoy
| 0
| -7.49154
| -5.22
| -1.73
| -4.474087
| 172,000
|
CS(=O)(=O)CC[C@@H]([NH3+])C(=O)Nc1cc(Cl)c(Cl)cc1Cl
|
C20021735_decoy
|
CXCR4
|
Decoy
| 0
| -9.34147
| -7.12
| -2.28
| -8.856513
| 84,539
|
COc1cc(C[NH2+]CCC2CCCCC2)cc(Br)c1O
|
C37501014_decoy
|
MK14
|
Decoy
| 0
| -8.45635
| -5.03
| -1.45
| -4.167545
| 165,840
|
Cc1ccc(/C=C/C(=O)Nc2cccc3cn[nH]c23)s1
|
C26915461_decoy
|
MK14
|
Decoy
| 0
| -7.31507
| -5.02
| -2.08
| -3.387705
| 176,480
|
C[C@H](c1ccc(S(N)(=O)=O)cc1)[NH+](C)CC(=O)Nc1ccccc1OCC(F)(F)F
|
C12773252_decoy
|
MK14
|
Decoy
| 0
| -8.13175
| -5.27
| -1.17
| -4.250692
| 192,630
|
O=S(=O)(c1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@@H](c1c(Cl)cccc1Cl)N2)N1CCCCCC1
|
C14546668_decoy
|
MK14
|
Decoy
| 0
| -7.32647
| -5.59
| -2.16
| -3.339414
| 193,434
|
CCC[C@@H](C)C(=O)N1C[C@@H](C(=O)NCc2ccccc2N2CCCCC2)C2(CC[NH2+]CC2)C1
|
C39678226_decoy
|
WEE1
|
Decoy
| 0
| -8.97895
| -6.05
| -2.49
| -6.732838
| 113,082
|
CCCn1cc(C(=O)Nc2ccc(S(N)(=O)=O)cc2)c2nn(-c3ccccc3)c(=O)c-2c1
|
C10062689_decoy
|
MK14
|
Decoy
| 0
| -8.11517
| -5.11
| -1.68
| -3.963194
| 181,777
|
CNS(=O)(=O)c1cccc([C@H](C)NC(=O)NCC[NH+]2C[C@@H](C)C[C@H](C)C2)c1
|
C67389775_decoy
|
MK14
|
Decoy
| 0
| -8.14718
| -4.74
| -2.75
| -3.793808
| 190,367
|
O=C1c2cccc(N3CC[NH+](C4Cc5ccccc5C4)CC3)c2C(=O)N1Cc1nc(-c2ccccc2)cs1
|
C12247171_decoy
|
MK14
|
Decoy
| 0
| -10.5631
| -6.3
| -2.29
| -5.112059
| 192,828
|
COc1ccc(C[NH+]2CCNC(=O)[C@@H]2CC(=O)N2CCc3sccc3C2)c(C)c1C
|
C12299130_decoy
|
MK14
|
Decoy
| 0
| -7.23321
| -5.42
| -3.01
| -3.29581
| 160,979
|
O=C(Cc1ccccc1)NCC(=O)N[C@H](c1ccc(Cl)cc1)c1ccsc1
|
C57312063_decoy
|
MK14
|
Decoy
| 0
| -7.92104
| -3.17
| -2.02
| -3.325556
| 169,764
|
CC[C@@H](C)[NH+]1CCN([C@@H](c2ccc(C)cc2)[C@@H](C)[NH3+])CC1
|
C55063592_decoy
|
CXCR4
|
Decoy
| 0
| -8.37579
| -6.44
| -0.17
| -7.623355
| 83,214
|
CCC1CCC2(CC1)NC(=O)N(CC(=O)N[C@@H](C)c1ccccc1C)C2=O
|
C39570243_decoy
|
MK14
|
Decoy
| 0
| -7.6587
| -7.11
| -2.15
| -9.994975
| 188,002
|
COc1ccc([C@H](Nc2cccc[nH+]2)c2c(NC(=O)c3ccco3)sc3c2CCCC3)c(OC)c1
|
C38550662_decoy
|
WEE1
|
Decoy
| 0
| -11.917
| -5.51
| -1.86
| -7.708038
| 115,943
|
COc1ccc([C@H]2Nc3ccc(S(=O)(=O)NC[C@@H]4CCCO4)cc3[C@H]3C=CC[C@@H]32)cc1O
|
C14457454_decoy
|
MK14
|
Decoy
| 0
| -10.2527
| -6.01
| -2.27
| -5.539135
| 166,686
|
COc1ccc([C@H]2[NH+]=NC(=S)N2/N=C/c2cc(Br)ccc2O)cc1OC
|
C38925704_decoy
|
MK14
|
Decoy
| 0
| -7.21683
| -4.04
| -4.74
| -3.10727
| 182,400
|
CCOC(=O)C1=C(C(F)(F)F)N=C2SC=C(/C=C(\[O-])NC[C@@H]3CCCO3)N2[C@H]1c1cc(C)ccc1C
|
C35705159_decoy
|
WEE1
|
Decoy
| 0
| -6.98267
| -4.88
| -3.04
| -4.238605
| 115,474
|
O=C(CNc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1)Nc1cccc(OC[C@H]2CCCO2)c1
|
C66107044_decoy
|
WEE1
|
Decoy
| 0
| -9.95731
| -10.44
| -2.59
| -10.697545
| 113,752
|
CCCCCCC(=O)N1C[C@@H](C(=O)NCc2cn3cc(C)ccc3[nH+]2)C2(CC[NH2+]CC2)C1
|
C39670519_decoy
|
MK14
|
Decoy
| 0
| -8.5153
| -6.9
| -3.69
| -4.300396
| 163,195
|
O=C1[NH+]=c2ccc(Cl)cc2=C(c2ccccc2)/C1=C1/C[C@H](/C=C/c2ccccc2)NN1
|
C27469065_decoy
|
MK14
|
Decoy
| 0
| -7.08889
| -5.2
| 0.54
| -3.134874
| 169,262
|
O=C(NNC(=O)[C@@H]1COc2ccccc2O1)c1ccc(NC(=O)c2cc(Cl)cc(Cl)c2)cc1
|
C46621258_decoy
|
WEE1
|
Decoy
| 0
| -9.43749
| -8.85
| -1.68
| -7.100751
| 114,598
|
CCCN(C(=O)Cc1cccc(Cl)c1Cl)[C@@H](C(=O)NC1CCCCC1)c1cccc(O)c1
|
C36571485_decoy
|
MK14
|
Decoy
| 0
| -5.93935
| -5.06
| -2.46
| -3.178411
| 178,254
|
CCOC(=O)c1c(NC(=S)NC(=O)c2cccc3ccccc23)sc2c1CC[C@H](C(C)(C)CC)C2
|
C13898443_decoy
|
MK14
|
Decoy
| 0
| -8.97179
| -6.48
| -1.33
| -5.520499
| 165,679
|
Fc1ccccc1COc1ccc(Cl)cc1C[NH2+]CCCSc1nnnn1-c1ccccc1
|
C22108997_decoy
|
MK14
|
Decoy
| 0
| -7.72712
| -4.28
| -3.06
| -3.776096
| 165,240
|
CC[C@@H](c1nnnn1C[C@H]1CCCO1)[NH+](Cc1ccc(OC)cc1)Cc1cc2ccc(OC)cc2[nH]c1=O
|
C33937005_decoy
|
MK14
|
Decoy
| 0
| -7.4
| -5.3
| -5.37
| -4.776483
| 181,552
|
Cc1cc(/C=C(/C#N)c2nc3ccccc3[nH]2)c(C)n1-c1ccccc1Br
|
C14608545_decoy
|
MK14
|
Decoy
| 0
| -6.69641
| -4.5
| -0.96
| -2.827026
| 176,337
|
COc1cccc([C@@H]2C(C#N)=C(N)Oc3[nH]nc(-c4ccc(CC(C)C)cc4)c32)c1
|
C00985829_decoy
|
MK14
|
Decoy
| 0
| -6.1558
| -5.19
| -0.87
| -3.040812
| 189,456
|
CCSc1ncccc1C(=O)N1C[C@@H](C(=O)NCc2ccc(F)c(Cl)c2)C2(CC[NH2+]CC2)C1
|
C39622951_decoy
|
MK14
|
Decoy
| 0
| -8.2801
| -4.86
| -2.17
| -4.00607
| 161,894
|
S=C(C=C1NCCc2cc3c(cc21)OCO3)NC1CCCCC1
|
C05353953_decoy
|
WEE1
|
Decoy
| 0
| -8.00093
| -8.16
| -1.14
| -7.330129
| 114,697
|
COc1cc2c(cc1/C=C1/C(=O)Nc3cc(C(F)(F)F)ccc31)OCO2
|
C14130529_decoy
|
MK14
|
Decoy
| 0
| -5.64982
| -5.8
| -0.12
| -3.076891
| 188,717
|
CCN(C(=O)C[NH+]1CCCC[C@@H]1C[NH3+])[C@H]1CCS(=O)(=O)C1
|
C44558843_decoy
|
CXCR4
|
Decoy
| 0
| -7.56463
| -6.94
| -0.92
| -11.788037
| 84,757
|
CC(C)c1ccc(NC(=O)[C@@H](C)[NH+](C)CC(=O)N2c3ccccc3NC(=O)C[C@@H]2C)cc1
|
C32860139_decoy
|
MK14
|
Decoy
| 0
| -7.33329
| -6.23
| -2.08
| -4.628455
| 161,142
|
Cc1ccccc1[C@H](NC(=O)[C@H]1CCC[NH+](Cc2ccc(Br)cc2)C1)c1ccccc1
|
C44937558_decoy
|
MK14
|
Decoy
| 0
| -7.18715
| -5.32
| -3.75
| -3.6889
| 166,965
|
C[NH+]1CCc2c(sc(/N=C/c3cc(/N=N/c4cccc(Br)c4)ccc3[O-])c2C#N)C1
|
C19890428_decoy
|
MK14
|
Decoy
| 0
| -7.47907
| -4.9
| -1.11
| -3.914279
| 193,491
|
C[C@H](NC(=O)Nc1cccc(N2CCOC2=O)c1)C(=O)N1CCSCC1
|
C67541988_decoy
|
WEE1
|
Decoy
| 0
| -7.5905
| -8.22
| -1.49
| -7.250072
| 112,453
|
O=C(c1ccc2nsnc2c1)N1CCC2(CC1)OCCN2S(=O)(=O)c1ccc(Cl)cc1
|
C38568339_decoy
|
MK14
|
Decoy
| 0
| -8.30252
| -5.75
| -1.44
| -4.796638
| 189,356
|
CC(C)CC[C@@H](C)NC(=O)CN1C(=O)NC2(CCCCCCC2)C1=O
|
C61312357_decoy
|
MK14
|
Decoy
| 0
| -6.84913
| -3.87
| -3.28
| -2.708457
| 165,763
|
COc1ccc(OC)c2c1CN(c1ccc(S(=O)(=O)N3CCOCC3)cc1[N+](=O)[O-])C[C@H]2O
|
C21674250_decoy
|
MK14
|
Decoy
| 0
| -7.30407
| -6.35
| -1.46
| -4.82665
| 193,100
|
C[C@H](C(=O)C1=c2ccccc2=[NH+][C@@H]1C)N1CCc2ccccc21
|
C63908693_decoy
|
MK14
|
Decoy
| 0
| -6.80122
| -5.68
| -2.48
| -4.175803
| 158,667
|
CC(=O)C1=CC[C@@H]2[C@H]3CC[C@@H]4C[C@@H](OC(=O)CC[NH+]5CCCC(C)(C)C5)CC[C@@]4(C)[C@H]3CC[C@@]12C
|
C43737477_decoy
|
MK14
|
Decoy
| 0
| -8.98706
| -6.1
| -2.87
| -4.660066
| 187,853
|
Cc1ccc(CN2C(=O)[C@](O)([C@@H](C)C(=O)c3ccccc3)c3cc(Cl)ccc32)cc1
|
C04555178_decoy
|
MK14
|
Decoy
| 0
| -5.63386
| -4.89
| -1.33
| -2.736555
| 185,525
|
CSCC[C@H](NC(=O)[C@@H]1CC2=c3ccccc3=[NH+][C@H]2[C@@H]2c3ccccc3C(=O)N12)C(=O)NC1CCCC1
|
C63384220_decoy
|
MK14
|
Decoy
| 0
| -7.75629
| -5.52
| -3.35
| -4.901285
| 165,619
|
Cc1ccc2[nH+]c(N3CCC(C(=O)N[C@H](C)CCc4ccccc4)CC3)[nH]c2c1
|
C33070771_decoy
|
MK14
|
Decoy
| 0
| -7.77999
| -5.42
| -1.59
| -3.996527
| 171,945
|
CC(C)c1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(Cc4ccc5c(c4)OCO5)CC(=O)N23)cc1
|
C16042321_decoy
|
WEE1
|
Decoy
| 0
| -9.18913
| -9.85
| -4.25
| -8.76416
| 114,869
|
C[C@H]1CN(C(=O)C2(/C(N)=N/O)CCCC2)CC(C)(C)O1
|
C41684295_decoy
|
WEE1
|
Decoy
| 0
| -6.50816
| -5.41
| -0.29
| -3.784869
| 112,569
|
N#Cc1nnn(-c2cccc3ccccc23)c1Cc1cccs1
|
C62261655_decoy
|
MK14
|
Decoy
| 0
| -7.65286
| -6.39
| -1.69
| -4.406352
| 191,465
|
COc1cccc([C@H]2c3[nH]c4ccccc4c3CC[NH+]2Cc2cnn(C)c2)c1
|
C12303829_decoy
|
MK14
|
Decoy
| 0
| -5.95466
| -5.21
| -2.27
| -2.947998
| 165,981
|
O=C(C[NH+](CC(=O)Nc1cc(F)cc(F)c1)C1CC1)Nc1cc(F)cc(F)c1
|
C47550014_decoy
|
MK14
|
Decoy
| 0
| -5.61409
| -5.11
| -3.38
| -3.20173
| 169,395
|
Cc1cc(C)c(S(=O)(=O)N2CCN(c3ccc4nc(C)[nH]c4c3)CC2)c(C)c1
|
C62578718_decoy
|
MK14
|
Decoy
| 0
| -6.57636
| -5.56
| -1.03
| -3.267147
| 175,315
|
CC[NH+]1CCN(c2ccc(NC(=O)C3CCN(S(=O)(=O)c4ccc(C)c(C)c4)CC3)cc2C)CC1
|
C11323729_decoy
|
WEE1
|
Decoy
| 0
| -10.1026
| -9.18
| -2.97
| -13.264698
| 116,159
|
CCCCNC(=O)[C@H](c1c(O)cc(O)cc1O)N(CCC)C(=O)[C@@H]1C[C@@H]2C[C@H]([C@H]1C)C2(C)C
|
C36561970_decoy
|
MK14
|
Decoy
| 0
| -6.7009
| -4.38
| -4.74
| -3.844671
| 167,453
|
CC(C)Nc1nnc(S[C@H](C)C(=O)N2c3ccccc3NC(=O)C2(C)C)s1
|
C16979762_decoy
|
WEE1
|
Decoy
| 0
| -5.20605
| -8.88
| -0.68
| -8.468975
| 113,540
|
COc1ccc([C@H](CNS(=O)(=O)c2ccc(F)cc2Br)[NH+]2CCCCC2)cc1
|
C58914681_decoy
|
MK14
|
Decoy
| 0
| -5.87983
| 0.79
| -2.3
| -1.740059
| 171,009
|
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