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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
⌀ |
|---|---|---|---|---|---|---|---|---|---|
COC(=O)c1c(NC(=O)C[NH2+][C@@H](C)c2ccccc2Br)sc2c1CCC2
|
C09253706_decoy
|
MK14
|
Decoy
| 0
| -6.76847
| -4.7
| -3.3
| -3.339016
| 171,026
|
CCC(C)(C)n1nnnc1[C@H](c1cc2cc(C)cc(C)c2[nH]c1=O)[NH+]1CCN(c2cc(C)ccc2C)CC1
|
C06077702_decoy
|
MK14
|
Decoy
| 0
| -6.88619
| -4.85
| -1.31
| -3.336022
| 172,773
|
[NH2+]=C(N/N=C/c1ccccc1F)S[C@H]1CC(=O)N(c2ccccc2)C1=O
|
C06111971_decoy
|
MK14
|
Decoy
| 0
| -6.93713
| -4.9
| -0.63
| -3.318607
| 191,061
|
CC[C@@H](C)N1C(=O)N(c2ccc(Cl)c(Cl)c2)[C@@](C)(O)CC1(C)C
|
C01276311_decoy
|
MK14
|
Decoy
| 0
| -8.44524
| -7.52
| -1.35
| -11.331176
| 188,774
|
C[C@H]1C[C@@H]1C(=O)Nc1c(Br)cc(N)cc1Br
|
C36738390_decoy
|
MK14
|
Decoy
| 0
| -8.30373
| -3.58
| -1.27
| -3.275472
| 172,340
|
CCOc1ccc([C@@H](O)C[NH+]2CCC3(CC2)C[C@@H](O)c2ccc(OC)cc2O3)cc1
|
C12329549_decoy
|
WEE1
|
Decoy
| 0
| -9.69827
| -6.72
| -1.99
| -7.949297
| 113,010
|
O=C(CN1CC[NH+](Cc2ccsc2)CC1)NCCC1=c2ccccc2=[NH+]C1
|
C64698039_decoy
|
MK14
|
Decoy
| 0
| -8.67784
| -6.79
| -3.63
| -7.131182
| 161,713
|
CCC[C@@H]1NN[C@@H](NC(=O)CN2CC=C(n3c(=O)[nH]c4ccccc43)CC2)S1
|
C65492896_decoy
|
MK14
|
Decoy
| 0
| -8.92724
| -5.8
| -3.22
| -4.211246
| 163,613
|
Cc1ccc(C2=C/C(=C/c3ccc([N+](=O)[O-])cc3)C(=O)O2)cc1
|
C00432682_decoy
|
MK14
|
Decoy
| 0
| -6.58813
| -5.02
| -0.55
| -3.265702
| 188,481
|
CC[NH+](CC)CCC[C@H](C)Nc1cc[nH+]c2cc(Br)ccc12
|
C01700320_decoy
|
CXCR4
|
Decoy
| 0
| -8.79149
| -6.44
| -1.16
| -10.449246
| 83,787
|
CC1=NN=C(CC(=O)NNC(=O)[C@H](C)SCC2=NC(=O)C3=C(c4ccccc4)CSC3=N2)C1
|
C39730732_decoy
|
MK14
|
Decoy
| 0
| -9.05413
| -7.75
| -1.42
| -7.714132
| 163,961
|
CCCCc1ccc(Nc2ncnc(N3CCN(c4ccccc4F)CC3)c2N)cc1
|
C40680256_decoy
|
MK14
|
Decoy
| 0
| -8.54476
| -4.66
| -1.44
| -4.019687
| 165,107
|
O=C1Nc2ccccc2S[C@H]1CC(=O)N1CCC[C@H]1c1nc2ccccc2[nH]1
|
C12574344_decoy
|
MK14
|
Decoy
| 0
| -8.25207
| -6.05
| -0.36
| -4.003665
| 173,732
|
CCOC(=O)[C@H]1[C@@H]2NC(=S)N(c3cccc(C)c3)[C@@]1(C)Oc1ccc(OC)cc12
|
C02962592_decoy
|
MK14
|
Decoy
| 0
| -6.2738
| -6.76
| -1.33
| -3.752188
| 167,827
|
O=C(CSc1nc2c(c(=O)n1Cc1ccco1)C1(CCCCC1)Cc1ccccc1-2)Nc1ccccc1
|
C01244886_decoy
|
MK14
|
Decoy
| 0
| -5.43095
| -6.67
| -1.49
| -3.434886
| 179,529
|
CC[C@H](NC(=O)c1cc(-c2cn(C)nc2C)nc2ccccc12)C12CC3CC(CC(C3)C1)C2
|
C19637005_decoy
|
MK14
|
Decoy
| 0
| -7.4459
| -5.67
| -3.55
| -4.203873
| 165,490
|
CCOc1ccc([C@H]2C(C#N)=C(N)OC3=NN=C(c4cc(C)sc4C)[C@@H]32)cc1
|
C15932621_decoy
|
MK14
|
Decoy
| 0
| -5.60529
| -4.89
| -0.15
| -2.924017
| 192,554
|
Cc1nn(-c2ccc(F)cc2F)c(C)c1C[NH2+]C[C@H](O)C[NH+]1CCC(C)CC1
|
C67122458_decoy
|
CXCR4
|
Decoy
| 0
| -9.61314
| -8.06
| -2.57
| -4.808105
| 84,034
|
C[C@H](Cc1c(F)cccc1F)NC(=O)N1CCC[C@@H](CCC(N)=O)C1
|
C66121188_decoy
|
MK14
|
Decoy
| 0
| -7.93744
| -4.73
| -2.6
| -3.826944
| 166,212
|
CC(C)c1ccc([C@H]2C3=C(C[C@H](c4cccs4)CC3=O)N[C@H]3N=NC(O)=C23)cc1
|
C39359155_decoy
|
MK14
|
Decoy
| 0
| -8.12281
| -5.06
| -2.94
| -3.404978
| 176,705
|
Cc1cc(N)ccc1NC(=O)[C@H](C)[NH+]1CC[C@H](C)C[C@@H]1C
|
C51728951_decoy
|
MK14
|
Decoy
| 0
| -5.59383
| -4.19
| -3.18
| -2.57796
| 159,202
|
O[C@@H](c1cc2c(cc1Br)OCCCO2)C1CCCCC1
|
C40259267_decoy
|
MK14
|
Decoy
| 0
| -7.2941
| -4.55
| -1.87
| -2.902423
| 158,754
|
Cc1ccc(CN2CC(=O)N3[C@@H](Cc4c([nH]c5ccccc45)[C@@H]3CCc3ccccc3)C2=O)cc1
|
C02152200_decoy
|
MK14
|
Decoy
| 0
| -6.1676
| -5.01
| -1.46
| -2.924198
| 180,286
|
O[C@@H](C[NH2+][C@H]1CCCC[C@@H]1O)COc1ccc(Cl)c(Cl)c1
|
C52014251_decoy
|
CXCR4
|
Decoy
| 0
| -8.7363
| -6.51
| -1.05
| -7.426017
| 84,470
|
Cc1ccc(S(=O)(=O)c2c(N)n(-c3ccc(C)c(Cl)c3)c3nc4ccccc4nc23)cc1C
|
C02431591_decoy
|
MK14
|
Decoy
| 0
| -6.41702
| -5.72
| -1.92
| -3.891278
| 173,378
|
Cc1ccc(Cc2c(O)nc(SCC(=O)Nc3ccc(Br)cc3)[nH]c2=O)cc1
|
C16292511_decoy
|
MK14
|
Decoy
| 0
| -8.55798
| -4.61
| -3.41
| -3.889489
| 193,291
|
CCCC[C@H](CC)CN1C(=O)/C(=C\c2c(N3CCC(C(N)=O)CC3)nc3ccccn3c2=O)SC1=S
|
C33439070_decoy
|
MK14
|
Decoy
| 0
| -7.28689
| -5.74
| -1.75
| -3.806331
| 181,935
|
NC(=O)c1ccc(N[C@@H]2C(=O)Nc3cc(Br)ccc32)cc1
|
C19911767_decoy
|
MK14
|
Decoy
| 0
| -5.6567
| -6.61
| -0.3
| -3.139464
| 171,663
|
Cc1cc(C(=O)CSc2nnnn2C2CCCC2)c(C)n1-c1ccc(S(N)(=O)=O)cc1
|
C09672740_decoy
|
MK14
|
Decoy
| 0
| -8.24185
| -5.13
| -3.95
| -3.900496
| 164,183
|
Cc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)/C=C/c2ccccc2)[C@@H]3c2cccnc2)cc1
|
C09273071_decoy
|
MK14
|
Decoy
| 0
| -4.91233
| -5.02
| -2.09
| -2.703516
| 172,985
|
CCCCCCOc1c(Cl)cc(Br)cc1S(N)(=O)=O
|
C37368641_decoy
|
MK14
|
Decoy
| 0
| -8.4238
| -3.89
| -1.1
| -4.859551
| 178,900
|
CC(=O)C1=NN(c2ccc(Cl)cc2)[C@@H](c2ccccc2OCc2ccc(Cl)cc2Cl)NN1C
|
C59719381_decoy
|
MK14
|
Decoy
| 0
| -6.12379
| -5.08
| -1.69
| -4.017715
| 179,320
|
O=C(CN1C(=O)N[C@@H](CC2=c3ccccc3=[NH+]C2)C1=O)NC[C@@H]1COc2ccccc2O1
|
C63842169_decoy
|
MK14
|
Decoy
| 0
| -7.62055
| -8.69
| -2.8
| -8.33083
| 162,920
|
O=C1C[C@@H](c2nc3ccccc3n2Cc2ccc3ccccc3c2)CN1c1cccc(Cl)c1
|
C38586428_decoy
|
MK14
|
Decoy
| 0
| -9.76276
| -6.49
| -2.68
| -4.482115
| 172,253
|
Nc1ccc(Cl)cc1NC(=O)Cc1noc2ccccc12
|
C21007735_decoy
|
MK14
|
Decoy
| 0
| -8.07366
| -4.42
| -0.93
| -3.484107
| 159,133
|
O=c1[nH]c(C[NH+](Cc2ccco2)C[C@H](O)Cc2ccccc2)nc2sc3c(c12)CCCC3
|
C36156609_decoy
|
MK14
|
Decoy
| 0
| -9.63894
| -2.1
| -2.01
| -3.508884
| 178,978
|
C[C@@H](NC(=O)NCC12CC3CC(CC(C3)C1)C2)c1ccc(S(C)(=O)=O)cc1
|
C12567721_decoy
|
MK14
|
Decoy
| 0
| -8.05521
| -5.13
| -4.35
| -4.69664
| 169,338
|
CCc1ccc([C@H](C)NC(=O)CN2C(=O)N[C@@](C)(c3ccc(Cl)cc3)C2=O)cc1
|
C21376657_decoy
|
MK14
|
Decoy
| 0
| -7.55547
| -5.74
| -1.52
| -4.687546
| 193,343
|
O[C@H](C[NH+]1CCC(O)(c2ccccc2F)CC1)c1ccc2c(c1)OCCCO2
|
C12292247_decoy
|
MK14
|
Decoy
| 0
| -8.35656
| -5.24
| -4.04
| -3.310774
| 161,980
|
CCCCCCNC(=O)[C@H]1CN(C(=O)c2cc(OC)ccc2Br)CC12CC[NH2+]CC2
|
C39660374_decoy
|
MK14
|
Decoy
| 0
| -6.70211
| -4.26
| -4.11
| -2.707476
| 165,599
|
COc1ccc(N2C[C@@H](C(=O)Nc3c(C(=O)Nc4ccc(F)c(F)c4)oc4ccccc34)CC2=O)cc1
|
C10246296_decoy
|
WEE1
|
Decoy
| 0
| -7.855
| -10.49
| -4.26
| -7.834403
| 114,065
|
C[C@H](Sc1nnc2c(n1)[nH]c1ccccc12)C(=O)Nc1ccc(Br)cc1
|
C00862432_decoy
|
MK14
|
Decoy
| 0
| -8.15666
| -5.77
| -1.75
| -4.381307
| 174,423
|
Cc1ccc(NS(=O)(=O)c2c(C)ccc(N)c2C)cc1C
|
C37055686_decoy
|
WEE1
|
Decoy
| 0
| -6.65495
| -7.36
| -1.59
| -6.246907
| 112,770
|
O=C([C@H]1CC(=O)N(c2ccc(Cl)cc2)C1)N1CCN(C[C@H](O)c2cccs2)CC1
|
C56921695_decoy
|
MK14
|
Decoy
| 0
| -7.96174
| -5.29
| -1.65
| -3.754482
| 174,966
|
C[C@H](O)Cn1c(SCC(=O)N[C@@H](C)CCc2ccccc2)nc2cc(C(=O)[O-])ccc2c1=O
|
C13051188_decoy
|
MK14
|
Decoy
| 0
| -7.02039
| -5.69
| -3.54
| -4.062897
| 186,578
|
O=C(N[C@H]1[C@@H](OCc2ccccc2)O[C@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@H]1O)OCc1ccccc1
|
C37229851_decoy
|
MK14
|
Decoy
| 0
| -7.10843
| -7.69
| -1.44
| -4.7958
| 181,212
|
O=C(Nc1ccc2c(c1)CCC2)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccc3c(c1)OCO3)N2
|
C12847025_decoy
|
WEE1
|
Decoy
| 0
| -8.11886
| -10.86
| -2.55
| -6.115061
| 113,699
|
CCCOc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccc3c(c2)OCO3)cc1
|
C20881820_decoy
|
MK14
|
Decoy
| 0
| -7.04378
| -6.42
| -1.25
| -4.270249
| 172,046
|
O=C(NC1CCCCC1)c1cccc2c1N[C@H](c1c[nH]c3ccccc13)[C@H]1CC=C[C@@H]21
|
C20720143_decoy
|
MK14
|
Decoy
| 0
| -9.27797
| -5.33
| -1.91
| -3.834708
| 173,541
|
CC(C)Cn1cc(NC(=O)NCCC[NH+]2CCCC[C@@H]2C)c2ccccc2c1=O
|
C20941500_decoy
|
MK14
|
Decoy
| 0
| -8.93617
| -5.05
| -3.97
| -4.001879
| 161,484
|
CCN(CC)c1cccc(C(=O)OCC(=O)[C@@]2(O)CC[C@@H]3[C@H]4CCC5=CC(=O)C=C[C@@]5(C)[C@@H]4CC[C@@]32C)c1
|
C59501141_decoy
|
MK14
|
Decoy
| 0
| -8.34573
| -5.94
| -3.61
| -4.429459
| 180,969
|
C[C@H](Nc1ccc2c(c1)OC1(CCCCC1)O2)C(=O)N(C)[C@H]1CCS(=O)(=O)C1
|
C56308242_decoy
|
MK14
|
Decoy
| 0
| -5.84444
| -5
| -2.63
| -2.983162
| 184,413
|
CC(C)CN(Cc1cc(=O)[nH]c2ccccc12)C(=O)Nc1ccc(Cl)cc1
|
C41076963_decoy
|
MK14
|
Decoy
| 0
| -6.52524
| -4.48
| -4.21
| -3.090492
| 178,301
|
O=[N+]([O-])c1cc([C@@H]2N=C(O)c3c(sc4c3CC[NH+](Cc3ccccc3)C4)N2)ccc1Cl
|
C15947338_decoy
|
MK14
|
Decoy
| 0
| -6.49742
| -6.2
| -1.34
| -3.244032
| 192,312
|
O=C(CSC1[NH+]=c2ccccc2=[NH+]1)N[C@H]1Nc2ccc([N+](=O)[O-])cc2S1
|
C63266023_decoy
|
MK14
|
Decoy
| 0
| -6.33526
| -4.75
| -1.19
| -3.174433
| 159,791
|
COC(=O)c1cc(-c2ccccc2Cl)c2c(c1)N(c1c(Cl)cccc1Cl)C(=O)NC2
|
CHEMBL94556_active
|
MK14
|
Active
| 1
| -6.71219
| -6.02
| -0.26
| -3.371605
| 157,272
|
O=S(=O)(N[C@@H]1CCCC[C@H]1Nc1ccccc1)c1ccc(Cl)cc1
|
C01145508_decoy
|
MK14
|
Decoy
| 0
| -8.87572
| -3.9
| -2.83
| -3.615991
| 169,278
|
Cc1ccc(NS(=O)(=O)c2ccc([C@H](C)[NH3+])cc2)c(C)c1
|
C20024632_decoy
|
CXCR4
|
Decoy
| 0
| -7.36422
| -8.57
| -4.03
| -3.667305
| 84,689
|
COc1cc([C@@H]2Nc3ccc(S(=O)(=O)NC[C@@H]4CCCO4)cc3[C@H]3C=CC[C@H]32)ccc1O
|
C14459373_decoy
|
MK14
|
Decoy
| 0
| -8.0239
| -5.48
| -1.37
| -4.878002
| 166,687
|
C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)NCCc5c[nH]cn5)CC[C@]4(C)[C@@H]3CC[C@@]21C
|
C08740288_decoy
|
MK14
|
Decoy
| 0
| -9.07194
| -5.64
| -2.14
| -4.233865
| 161,782
|
C[C@@H](O)C(F)(F)C(F)(F)F
|
C02584331_decoy
|
MK14
|
Decoy
| 0
| -3.12305
| -4.87
| -0.44
| -5.161649
| 170,234
|
O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cc(Cl)ccc1F
|
C40422191_decoy
|
MK14
|
Decoy
| 0
| -7.33967
| -6.31
| -1.01
| -9.212971
| 177,357
|
COc1ccc(N2C(=O)c3ccccc3N[C@H]2c2ccc(OC)c(OC(F)F)c2)c(OC)c1
|
C24080169_decoy
|
MK14
|
Decoy
| 0
| -5.51319
| -4.83
| -1.86
| -3.007795
| 184,800
|
CCCCNC(=O)[C@H](C(CC)CC)N(C(=O)c1cccc(O)c1O)c1cccc(Cl)c1
|
C36485117_decoy
|
MK14
|
Decoy
| 0
| -6.33467
| -5.12
| -3.17
| -3.578798
| 187,749
|
Nc1c(S(=O)(=O)c2ccc(Cl)cc2)c2nc3ccccc3nc2n1C[C@H]1CCCO1
|
C02196000_decoy
|
WEE1
|
Decoy
| 0
| -9.28224
| -8.51
| -0.99
| -8.86341
| 113,555
|
O=C(NNS(=O)(=O)c1ccc(Br)cc1)c1ccccc1O
|
C05770940_decoy
|
MK14
|
Decoy
| 0
| -7.82327
| -4.38
| -4.01
| -3.355688
| 160,509
|
C[C@H]1CCc2c(sc(NC(=O)[C@@H](C)Oc3ccc(Cl)cc3Cl)c2C(N)=O)C1
|
C01114395_decoy
|
WEE1
|
Decoy
| 0
| -9.45074
| -8.51
| -0.45
| -8.723679
| 113,404
|
Cc1cc2c3c([nH]c2cc1S(=O)(=O)NCc1ccc(F)cc1)CC(C)(C)CC3=O
|
C09685521_decoy
|
MK14
|
Decoy
| 0
| -8.79921
| -5.45
| -1.42
| -3.911466
| 176,686
|
CC1=NN(c2ccc(C)c(C)c2)C(=O)/C1=C\N(C)c1ccc(O)cc1
|
C33696545_decoy
|
MK14
|
Decoy
| 0
| -8.11028
| -7.85
| -0.74
| -8.854779
| 177,493
|
O=C(NCCC1=c2cc(Cl)ccc2=[NH+]C1)C(=O)Nc1ccc(O)cc1
|
C63818758_decoy
|
MK14
|
Decoy
| 0
| -7.4776
| -6.72
| -4.59
| -4.876957
| 166,558
|
O=C1NC(=O)[C@](CCCc2ccccc2)(C2CC[NH+](Cc3cccs3)CC2)N1
|
C12211029_decoy
|
MK14
|
Decoy
| 0
| -7.64781
| -5.32
| -0.8
| -3.860667
| 160,875
|
NC(=O)c1c(NC(=O)C2CCC2)sc2c1CCCCCC2
|
C02762599_decoy
|
WEE1
|
Decoy
| 0
| -8.02287
| -8.56
| -3.65
| -7.837285
| 112,756
|
Cc1ccccc1COc1cccc(/C=N/NC(=O)CSc2nc3ccccc3[nH]2)c1
|
C32520545_decoy
|
MK14
|
Decoy
| 0
| -8.50377
| -6.66
| -2
| -5.402371
| 168,948
|
CCCOc1ccc(C[NH2+]C[C@@H](C)Cn2cc[nH+]c2)cc1OCC
|
C67500924_decoy
|
CXCR4
|
Decoy
| 0
| -7.45822
| -6.36
| -2.3
| -7.504739
| 85,736
|
CCOc1ccc(C(=O)N2C[C@H](C(=O)NCCc3ccccc3F)C3(CC[NH2+]CC3)C2)cc1
|
C39638839_decoy
|
MK14
|
Decoy
| 0
| -6.7843
| -5.61
| -1.89
| -3.727722
| 161,897
|
COc1ccc(C2=C[C@@H]([C@@H]3N=N[C@H](SCC(=O)Nc4ccc(Br)c(C)c4)N3N)N=N2)cc1
|
C39593972_decoy
|
WEE1
|
Decoy
| 0
| -9.05871
| -9.25
| -2.51
| -7.834076
| 113,884
|
O=C(NCc1cc(-c2ccc3c(c2)OCO3)on1)C1(c2cccs2)CCCC1
|
C38754886_decoy
|
MK14
|
Decoy
| 0
| -8.08782
| -5.24
| -2.27
| -3.901733
| 190,802
|
CC1=C[C@H](c2nnc3n2N[C@@H](c2cc(-c4ccccc4)nc4ccccc24)S3)N=N1
|
C38742291_decoy
|
MK14
|
Decoy
| 0
| -8.41674
| -5.55
| -2.12
| -4.448907
| 175,053
|
COc1ccc([C@@H](c2c(NC(=O)c3ccco3)sc3c2CCCC3)[NH+]2CCCCC2)cc1OC
|
C38546136_decoy
|
MK14
|
Decoy
| 0
| -7.11347
| -4.66
| -3.58
| -3.404993
| 165,258
|
C[C@@H]1CCCC[NH+]1CCCNC(=O)CCC(=O)N1CCc2c(c(C(=O)N3CCCCC3)nn2C)C1
|
C35457774_decoy
|
MK14
|
Decoy
| 0
| -10.0801
| -5.29
| -3.97
| -5.724351
| 164,121
|
NS(=O)(=O)c1cc2c(cc1Cl)N[C@@H](c1cccc(Cl)c1Cl)NS2(=O)=O
|
C03225192_decoy
|
MK14
|
Decoy
| 0
| -9.97097
| -4.92
| -0.3
| -4.024893
| 158,023
|
Cc1cc(C(=O)N2C[C@H](C(=O)NCCOc3ccccc3F)C3(CC[NH2+]CC3)C2)ccc1Br
|
C39685111_decoy
|
WEE1
|
Decoy
| 0
| -7.68107
| -9.73
| -3.03
| -7.469036
| 111,538
|
CC[C@H](C(=O)Nc1scc(-c2ccc(C)cc2)c1C(N)=O)n1c(=O)cc(C)c2cc(C)cc(C)c21
|
C32527475_decoy
|
WEE1
|
Decoy
| 0
| -7.97992
| -7.59
| -2.15
| -6.821644
| 115,381
|
CCOc1ccccc1NC(=O)[C@H](Sc1nc2sccc2c(=O)[nH]1)c1ccccc1
|
C32865459_decoy
|
MK14
|
Decoy
| 0
| -9.43843
| -5.53
| -4.45
| -4.174488
| 178,402
|
Cc1ccc([C@@H]2CC(c3cc(Cl)ccc3O)=NC3(CC[NH+](Cc4ccccc4)CC3)N2)cc1
|
C15830248_decoy
|
MK14
|
Decoy
| 0
| -7.38904
| -5.15
| -1.51
| -3.45375
| 189,614
|
C[C@H]([NH2+]C[C@H](c1ccccc1)c1c[nH]c2ccccc12)C(=O)N1CCc2ccccc21
|
C07546816_decoy
|
MK14
|
Decoy
| 0
| -8.58987
| -5.39
| -2.24
| -4.178098
| 168,727
|
CCc1ccc2[nH]c(=O)c(C[NH+](C3CCCC3)[C@H](CC)c3nnnn3Cc3ccccc3)cc2c1
|
C13063693_decoy
|
MK14
|
Decoy
| 0
| -7.95038
| -5.77
| -5.32
| -5.251193
| 164,826
|
O=C1NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H](c2ccccc2)N1
|
C08518549_decoy
|
MK14
|
Decoy
| 0
| -5.95288
| -4.98
| -0.14
| -2.696781
| 159,860
|
O=C(NCCc1c[nH]c[nH+]1)c1ccc2c(c1)N[C@@H](c1ccc(C(F)(F)F)cc1)O2
|
C53654627_decoy
|
MK14
|
Decoy
| 0
| -10.2594
| -0.92
| -1.48
| -3.664399
| 167,656
|
CC[NH+](CC)CCCNC(=O)CCSc1nc2c(c(C(F)(F)F)n1)CCc1ccccc1-2
|
C58966758_decoy
|
MK14
|
Decoy
| 0
| -9.3461
| -5.27
| -3.89
| -6.247147
| 174,359
|
O=C(NCCCSCc1ccco1)[C@@H]1CCC[NH+](Cc2nc(-c3cccc(Br)c3)no2)C1
|
C38904841_decoy
|
WEE1
|
Decoy
| 0
| -10.126
| -9.12
| -4.29
| -8.38979
| 111,991
|
CN(C)C(=O)c1nn(CC2CCCCC2)c2c1C[C@H]([NH2+]C1[C@@H]3CC4C[C@H]1CC(O)(C4)C3)CC2
|
C14743978_decoy
|
MK14
|
Decoy
| 0
| -8.15954
| -5.67
| -4.99
| -4.147865
| 189,604
|
CCc1cc2c(cc3n2C[C@@](C)(C(=O)NC2CCCCC2)N(CCC[NH+]2CCCC[C@@H]2C)C3=O)s1
|
C21526059_decoy
|
MK14
|
Decoy
| 0
| -7.51975
| -4.64
| -2.84
| -4.436477
| 164,935
|
COc1ccc([C@@H]2Nc3ccc(S(=O)(=O)NCCc4ccccc4)cc3[C@H]3C=CC[C@H]32)cc1O
|
C14456953_decoy
|
MK14
|
Decoy
| 0
| -9.83
| -5.8
| -2.84
| -5.090746
| 166,593
|
Cc1oc(-c2cccs2)nc1C[NH2+][C@H]1CCCc2c1cnn2-c1ccccn1
|
C20993619_decoy
|
MK14
|
Decoy
| 0
| -9.19632
| -6.62
| -0.64
| -5.440609
| 190,981
|
[NH3+][C@H]1CCCN(C(=O)Nc2cc(Br)ccc2C(=O)[O-])C1
|
C48837294_decoy
|
WEE1
|
Decoy
| 0
| -7.20714
| -8.16
| -0.33
| -8.206163
| 112,734
|
CC(C)CC(=O)N1CCC(NC(=O)[C@@H]2CN(C(=O)c3ccc(C(F)(F)F)cc3)CC23CC[NH2+]CC3)CC1
|
C39686182_decoy
|
MK14
|
Decoy
| 0
| -6.63064
| -5.5
| -4.42
| -3.592623
| 163,453
|
CCOc1ccc(NC(=O)N2CCC3=c4cc(OC)ccc4=[NH+][C@H]3[C@@H]2c2ccc(OC)cc2)cc1
|
C63573034_decoy
|
MK14
|
Decoy
| 0
| -6.3819
| -4.36
| -3.24
| -3.318163
| 172,717
|
O=C(NCCOc1cc(-c2ccccc2Cl)c2ccc(=O)n(-c3c(Cl)cccc3Cl)c2c1)[C@@H]1CCCN1
|
CHEMBL409901_active
|
MK14
|
Active
| 1
| -8.5232
| -7.58
| -2.23
| -5.54574
| 157,257
|
CC[C@]1(c2ccccc2)NC(=O)N(CC(=O)N2CC(=O)Nc3ccccc32)C1=O
|
C04305439_decoy
|
WEE1
|
Decoy
| 0
| -5.85939
| -5.71
| -2.92
| -5.472649
| 112,371
|
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