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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
⌀ |
|---|---|---|---|---|---|---|---|---|---|
C/C(=N\N=C1\N=C(O)[C@H](CC(=O)Nc2ccccc2F)S1)C1CCCCC1
|
C05101279_decoy
|
MK14
|
Decoy
| 0
| -9.0826
| -5.15
| -2.46
| -4.804452
| 187,977
|
CC(C)CC[NH+](C)[C@@H](C[NH3+])c1ccc(OC(F)F)cc1
|
C48923102_decoy
|
CXCR4
|
Decoy
| 0
| -6.58569
| -6.27
| -1.34
| -6.589582
| 83,202
|
CCN(CC(=O)NC(C)C)[C@H](c1ccc(Br)cc1)[C@@H](C)[NH3+]
|
C42954875_decoy
|
MK14
|
Decoy
| 0
| -6.90434
| -5.02
| -2.73
| -2.965904
| 166,133
|
O=C(CCc1ccccc1)NN1C(=O)c2ccccc2N[C@H]1c1ccccc1
|
C39919594_decoy
|
MK14
|
Decoy
| 0
| -4.96384
| -5.88
| -1.66
| -3.32177
| 169,602
|
CC1=CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH+]4CCN(C(c5ccccc5)c5ccccc5)CC4)[C@H]3C=C12
|
C20112197_decoy
|
MK14
|
Decoy
| 0
| -8.01995
| -7.35
| -4.09
| -5.747284
| 191,734
|
CCOC(=O)CC[C@H](C)[C@@H]1CC[C@H]2[C@H]3CCC4=C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C
|
C04024591_decoy
|
MK14
|
Decoy
| 0
| -7.48607
| -6.08
| -2.22
| -4.001308
| 185,322
|
C[C@H](C(=O)N1CCSCC1)[C@@H]1CC[C@]2(C)Cc3sc(NC(=O)C4CC4)nc3[C@@H](C)[C@@H]2[C@H]1O
|
C03840771_decoy
|
WEE1
|
Decoy
| 0
| -9.32481
| -5.64
| -2.8
| -5.366932
| 115,204
|
CSc1cccc(NC(=O)C[NH+](C)[C@@H](C)c2ccc(S(N)(=O)=O)cc2)c1
|
C32542191_decoy
|
CXCR4
|
Decoy
| 0
| -10.1071
| -8.98
| -2.37
| -6.167126
| 84,346
|
CNS(=O)(=O)CCC[NH+]1CCC(Nc2[nH+]c3c(C)cccc3n2Cc2[nH+]c(C)ccc2[O-])CC1
|
C28710359_decoy
|
MK14
|
Decoy
| 0
| -7.87081
| -6.61
| -3.55
| -4.271162
| 163,545
|
COc1ccc(/C=N/NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)OCC(C)C)cc1[N+](=O)[O-]
|
C06134843_decoy
|
MK14
|
Decoy
| 0
| -7.3017
| -2.5
| -2.09
| -4.083257
| 179,656
|
Cc1cc(C)n(S(=O)(=O)c2ccc3c(c2)C(=O)c2ccccc2C3=O)n1
|
C04084301_decoy
|
MK14
|
Decoy
| 0
| -7.86629
| -8.21
| -2.77
| -6.717643
| 171,730
|
CCOC(=O)[C@@](CC)([NH2+]CC(C)C)c1ccc(Br)cc1
|
C37966092_decoy
|
MK14
|
Decoy
| 0
| -6.24255
| -5.68
| -3.98
| -2.959875
| 165,656
|
NC(=[NH2+])CCCOc1c(Br)cc([N+](=O)[O-])cc1Br
|
C50441401_decoy
|
MK14
|
Decoy
| 0
| -6.03777
| -4.84
| -0.91
| -3.694379
| 183,397
|
CCOc1ccccc1CNC(=O)[C@@H]1CN(C(=O)[C@@H](CC)c2ccccc2)CC12CC[NH2+]CC2
|
C39638663_decoy
|
MK14
|
Decoy
| 0
| -6.00443
| -5.38
| -3.66
| -3.569289
| 178,984
|
CC[NH+]1C/C(=C\c2ccc(C)c([N+](=O)[O-])c2)c2nc3ccccc3c(C(=O)[O-])c2C1
|
C13344032_decoy
|
MK14
|
Decoy
| 0
| -6.25748
| -5.42
| -1.53
| -3.23592
| 175,032
|
CC(C)(C)[NH+]1CCN([C@H](C[NH3+])c2ccc(Cl)c(Cl)c2)CC1
|
C48926975_decoy
|
CXCR4
|
Decoy
| 0
| -8.57366
| -7.68
| -1.54
| -7.110509
| 83,017
|
NC(=O)[C@@H]1CCC[NH+](CC(=O)c2ccc(Br)s2)C1
|
C35036803_decoy
|
MK14
|
Decoy
| 0
| -7.91978
| -5.82
| -2.51
| -6.257061
| 158,777
|
COc1ccc(-c2csc3nc(C[NH+](Cc4ccccc4)C[C@H](O)COC(C)C)[nH]c(=O)c23)cc1OC
|
C36205927_decoy
|
MK14
|
Decoy
| 0
| -8.73408
| -7.08
| -2.1
| -7.943278
| 162,293
|
Cc1nn(-c2ccc(Br)cc2)c(C)c1C(=O)NNC(=O)C12CC3CC(CC(C3)C1)C2
|
C46901025_decoy
|
WEE1
|
Decoy
| 0
| -9.24237
| -9.69
| -2.05
| -8.48555
| 115,192
|
CN(CCC1=NO[C@@H]([C@H]2C=c3cc(Cl)ccc3=[NH+]2)N1)C(=O)C1CCCCC1
|
C64678753_decoy
|
MK14
|
Decoy
| 0
| -6.08476
| -4.91
| -2.61
| -3.022051
| 166,913
|
Cc1noc(/C=C/c2ccc(Br)cc2)c1[N+](=O)[O-]
|
C00359544_decoy
|
MK14
|
Decoy
| 0
| -6.42563
| -4.38
| -0.03
| -3.049022
| 188,476
|
NS(=O)(=O)c1cccc(S(=O)(=O)[N-]c2cc(Cl)ccc2Oc2ccccc2)c1
|
C22410264_decoy
|
WEE1
|
Decoy
| 0
| -9.55904
| -7.9
| -0.51
| -8.325872
| 113,484
|
CC(C)C[C@H]1CC(=O)O[C@@]1(C)C(=O)CSC1[NH+]=c2ccccc2=[NH+]1
|
C63720238_decoy
|
CXCR4
|
Decoy
| 0
| -8.59363
| -7.93
| -1.12
| -6.886236
| 85,871
|
COc1cc(C=NNc2c(F)c(F)c(C(F)(F)F)c(F)c2F)ccc1OCc1ccccc1
|
C12419476_decoy
|
MK14
|
Decoy
| 0
| -6.9424
| -5.84
| -3.98
| -3.515141
| 175,630
|
O=C(C[C@H]1C(=O)NCCN1C(=O)C[NH+]1CCN(c2ccc(F)cc2)CC1)Nc1cc(Cl)cc(Cl)c1
|
C19961918_decoy
|
WEE1
|
Decoy
| 0
| -9.62913
| -8.77
| -3.79
| -7.994778
| 112,111
|
COCCn1/c(=N/C(C)=O)sc2cc(Cl)cc(Cl)c21
|
C04253819_decoy
|
MK14
|
Decoy
| 0
| -6.63935
| -3.65
| -1.04
| -2.945213
| 191,423
|
CC[NH+](CC)CCC[C@@H](C)N(CC1=CC[C@H]2C[C@@H]1C2(C)C)C(=O)Nc1ccccc1Br
|
C16424389_decoy
|
MK14
|
Decoy
| 0
| -6.83433
| -4.11
| -2.99
| -3.379876
| 175,780
|
CCOc1ccc(-n2c(=O)[nH]c([O-])c([C@H]3[NH2+]CCc4c3[nH]c3ccc(OC)cc43)c2=O)cc1
|
C20611465_decoy
|
MK14
|
Decoy
| 0
| -7.23789
| -5.63
| -0.83
| -4.338696
| 176,653
|
Cc1cc(N)nc(SCC(=O)N2CC[C@H](C)Sc3ccccc32)n1
|
C07049184_decoy
|
MK14
|
Decoy
| 0
| -6.96568
| -5.71
| -1.86
| -4.001451
| 173,782
|
CC[NH+]1CCN(Cc2cccc(OC[C@H](O)C[NH+](C)C3CCCCC3)c2)CC1
|
C22920192_decoy
|
MK14
|
Decoy
| 0
| -8.92259
| -4.9
| -2.32
| -3.795992
| 161,685
|
CCC[C@@H]1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)COS(C)(=O)=O)O1
|
C12875811_decoy
|
MK14
|
Decoy
| 0
| -7.65239
| -7.47
| -1.59
| -5.963718
| 189,183
|
CC[C@]1(C)Cc2c(sc3nc(SCC(=O)Nc4ccc(C)cc4)nc(N)c23)CO1
|
C01239385_decoy
|
MK14
|
Decoy
| 0
| -8.72988
| -4.57
| -1.01
| -3.736355
| 193,272
|
C[C@@H]1C[NH+](C)[C@@H](C)C[C@]1(O)C#CCOc1c(Br)cc(Br)cc1Br
|
C39774297_decoy
|
MK14
|
Decoy
| 0
| -9.32108
| -4.37
| -2.21
| -4.200487
| 172,700
|
O=C1NC2(CCN(c3[nH+]cc(C(F)(F)F)cc3Cl)CC2)NN1c1ccccc1
|
C01389454_decoy
|
MK14
|
Decoy
| 0
| -6.19763
| -6.05
| -3.71
| -2.761568
| 171,922
|
CCOc1ccc([C@H]2NC(=O)c3oc4ccc(CC)cc4c(=O)c32)cc1
|
C38702822_decoy
|
MK14
|
Decoy
| 0
| -8.81032
| -5.07
| -1.13
| -4.193957
| 176,448
|
Cc1ccc(NS(=O)(=O)c2ccc3c(c2)[C@H]2C=CC[C@H]2[C@@H](c2ccc(O)cc2)N3)c(C)c1
|
C20679659_decoy
|
MK14
|
Decoy
| 0
| -6.20572
| -5.91
| -4.25
| -4.14959
| 177,638
|
C=C(C)COc1cc(C)cc2c1[C@@H](C)[C@H](CC(=O)NCCC1=c3cc(OC)ccc3=[NH+]C1)C(=O)O2
|
C64600404_decoy
|
MK14
|
Decoy
| 0
| -5.78703
| -5.55
| -3.36
| -3.41683
| 164,871
|
CSc1nc(NC(N)=O)c2c3c(sc2n1)C[C@H](C(C)(C)C)CC3
|
C02283545_decoy
|
MK14
|
Decoy
| 0
| -7.39507
| -3.8
| -1.13
| -3.785821
| 186,327
|
COC(=O)CC[C@@H](C)[C@@H]1CC[C@H]2[C@H]3CC[C@@H]4CCCC[C@]4(C)[C@@H]3[C@H](O)C(=O)[C@@]21C
|
C43759643_decoy
|
MK14
|
Decoy
| 0
| -7.06657
| -4.87
| -2.28
| -3.295537
| 185,563
|
CC[C@@H](C)[C@@H](NS(=O)(=O)c1ccc(C(C)(C)C)cc1)C(=O)Nc1nnc(-c2ccc(N(C)C)cc2)s1
|
C35729131_decoy
|
MK14
|
Decoy
| 0
| -6.36596
| -6.75
| -3.56
| -5.117642
| 181,942
|
O=C(Nc1ccc(SC[C@H]2[NH+]=c3ccccc3=[NH+]C2=O)cc1)c1ccccc1F
|
C63751810_decoy
|
CXCR4
|
Decoy
| 0
| -8.6941
| -7.46
| -2.71
| -6.90489
| 85,325
|
Cc1ccc(C(=O)NC2CC2)cc1-c1ccc2[nH]ncc2c1
|
CHEMBL495902_active
|
MK14
|
Active
| 1
| -8.96813
| -5.94
| -0.45
| -5.05482
| 157,753
|
CCOC(=O)[C@H]([NH3+])Cc1cc(Br)c(C)c([N+](=O)[O-])c1O
|
C44362114_decoy
|
MK14
|
Decoy
| 0
| -8.65746
| -4.3
| -1.49
| -4.294919
| 166,541
|
CC[NH+]1CCC[C@@H]1CNC(=O)CCC1CC[NH+](C2CCSCC2)CC1
|
C12203546_decoy
|
MK14
|
Decoy
| 0
| -8.35755
| -4.77
| -3.86
| -3.642683
| 160,925
|
NC(=O)[C@H]([NH2+][C@@H]1CCCc2cc(OC(F)F)ccc21)c1ccc(F)cc1
|
C66940365_decoy
|
MK14
|
Decoy
| 0
| -6.0291
| -7.81
| -2
| -4.245762
| 166,169
|
Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3nc(-c4ccc(Cl)cc4Cl)cs3)C2)cc1
|
C14021394_decoy
|
WEE1
|
Decoy
| 0
| -9.49497
| -8.82
| -2.05
| -8.295169
| 114,867
|
O=S(=O)(/N=C1\N=c2ccccc2=[NH+][C@@H]1Nc1ccc(Cl)cc1Cl)c1ccc(Cl)cc1
|
C39977233_decoy
|
MK14
|
Decoy
| 0
| -7.12088
| -5.12
| -3.09
| -3.206048
| 187,862
|
CC[C@H](NC(=O)N[C@@H](C)c1sc(C)nc1C)C(C)C
|
C49247623_decoy
|
CXCR4
|
Decoy
| 0
| -7.8937
| -6.82
| -2.28
| -7.393949
| 83,468
|
CC[C@H](C)[NH2+]Cc1cc(Br)ccc1OCC(N)=O
|
C20873076_decoy
|
CXCR4
|
Decoy
| 0
| -7.77123
| -6.91
| -0.93
| -8.408124
| 84,491
|
Nc1c(S(=O)(=O)c2cccs2)c2nc3ccccc3nc2n1Cc1ccco1
|
C02411878_decoy
|
WEE1
|
Decoy
| 0
| -9.03124
| -6.78
| 0.1
| -8.13523
| 113,511
|
O=C1c2ccccc2[C@H](c2c(-c3ccc(Cl)cc3Cl)[nH]c3ccccc23)N1C[C@H]1CCCO1
|
C13943863_decoy
|
MK14
|
Decoy
| 0
| -6.68842
| -4.79
| -4.12
| -3.1726
| 193,432
|
O=S(=O)(/N=C1\CCCCCN1)c1cccc(NS(=O)(=O)c2ccc(Br)cc2)c1
|
C16154816_decoy
|
WEE1
|
Decoy
| 0
| -9.13386
| -9.07
| -2.19
| -8.360625
| 115,976
|
CC[NH+](CCCNC(=O)c1sc2ncn(CC(=O)N3CCCC[C@@H]3C)c(=O)c2c1C)Cc1ccccc1
|
C10013316_decoy
|
MK14
|
Decoy
| 0
| -9.0172
| -6.17
| -1.7
| -5.188671
| 179,827
|
C/C(=N\NC(=[NH2+])S[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1=O)c1ccc(-c2ccccc2)cc1
|
C59489336_decoy
|
WEE1
|
Decoy
| 0
| -9.32348
| -6.46
| -1.64
| -5.360728
| 114,938
|
COc1cc(OC)c(/C=N/NC(=O)CCC(=O)Nc2ccc(Cl)cc2C)cc1Br
|
C20352513_decoy
|
MK14
|
Decoy
| 0
| -8.26108
| -4.64
| -3.26
| -3.810195
| 169,041
|
COC(=O)[C@H]1[NH+]=c2ccccc2=C1NC(=O)[C@@H](C)N1CC[NH+](C2CCCCC2)CC1
|
C38603886_decoy
|
MK14
|
Decoy
| 0
| -7.956
| -5.81
| -3.53
| -3.401047
| 167,688
|
CCOc1cc(/C=C/C(=O)N(CC(C)C)c2c(N)n(CC(C)C)c(=O)[nH]c2=O)cc(Cl)c1OC
|
C22922899_decoy
|
MK14
|
Decoy
| 0
| -6.6084
| -4.5
| -2.73
| -3.286356
| 184,990
|
CCOc1cc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2Cc2ccco2)ccc1OCCC(C)C
|
C39839665_decoy
|
MK14
|
Decoy
| 0
| -6.52228
| -5.33
| -2.61
| -3.519503
| 174,259
|
O=C(c1cccc(S(=O)(=O)N2CCCCCC2)c1)N1CCc2ccccc21
|
C00969219_decoy
|
MK14
|
Decoy
| 0
| -6.92119
| -5.55
| -1.62
| -3.953162
| 191,376
|
O=C(C[NH+]1CCN(CC(=O)N2CCCCC2)CC1)Nc1ccccc1Sc1ccccc1
|
C27376055_decoy
|
MK14
|
Decoy
| 0
| -7.83445
| -8.67
| -3.84
| -7.114202
| 192,342
|
C[C@H]1[NH+]=c2ccccc2=C1SCCNC(=O)COc1ccc2ccccc2c1
|
C63437488_decoy
|
MK14
|
Decoy
| 0
| -8.54514
| -5.47
| -2.36
| -4.347341
| 187,666
|
CCOc1cc(C[NH2+]C(C)(C)C)c(Br)cc1OCC(N)=O
|
C36612901_decoy
|
CXCR4
|
Decoy
| 0
| -7.72634
| -6.4
| -2.95
| -6.933279
| 84,449
|
COc1ccc(Cn2nnnc2C[NH+](CCc2ccccc2)Cc2cc3cc(C)cc(C)c3[nH]c2=O)cc1
|
C12833060_decoy
|
MK14
|
Decoy
| 0
| -5.41674
| -5.66
| -3.83
| -3.293346
| 181,384
|
NC(=O)COc1ccc(Br)cc1C[NH2+]C1C2CC3CC(C2)CC1C3
|
C20873029_decoy
|
MK14
|
Decoy
| 0
| -6.60241
| -6.71
| -1.57
| -3.796279
| 165,381
|
COC(=O)c1c(NC(=O)N(CCO)Cc2ccccc2)sc2c1CC(C)(C)OC2
|
C06670368_decoy
|
MK14
|
Decoy
| 0
| -8.38564
| -4.84
| -3.49
| -5.189413
| 161,624
|
Cc1ccc(C)c(C[NH+]2CCN(c3nc(SCc4ccccc4)nc4sc5c(c34)CCCC5)CC2)c1
|
C34756236_decoy
|
MK14
|
Decoy
| 0
| -9.6922
| -5.68
| -2.64
| -4.803266
| 187,834
|
C[C@H]1CC(C)(C)C[C@@]2(C1)NC(=O)N(CC(=O)NNC(=O)c1cc3c(s1)CCCC3)C2=O
|
C09584750_decoy
|
MK14
|
Decoy
| 0
| -9.03454
| -5.12
| -2.26
| -3.92157
| 181,706
|
NC(=[NH2+])c1cc2c(nc1Oc1ccc(Br)cc1)CCCC2
|
C43410483_decoy
|
MK14
|
Decoy
| 0
| -7.39708
| -4.43
| -0.08
| -3.173249
| 167,594
|
C=CCSc1nnc(NC(=O)CSc2n[nH]c(N/N=C/c3cccc(Cl)c3)n2)s1
|
C59019848_decoy
|
MK14
|
Decoy
| 0
| -9.63326
| -2.32
| -2.46
| -4.501576
| 182,118
|
Cc1ccc(O[C@@H](C)CNC(=O)[C@@H]2CN(C(=O)c3ccc(C(F)(F)F)cc3)CC23CC[NH2+]CC3)cc1
|
C39665956_decoy
|
WEE1
|
Decoy
| 0
| -8.05234
| -5.26
| -4.03
| -5.794547
| 113,930
|
COc1cc([C@H]2C(C#N)=C(N)Oc3c2c(C)nn3-c2ccc(C)cc2)ccc1OCc1ccccc1
|
C00989001_decoy
|
WEE1
|
Decoy
| 0
| -8.33757
| -6.59
| -3.5
| -4.888852
| 113,156
|
CC(=O)OC[C@H]1O[C@@H](n2c(Cl)nc3c(Cl)nc(Cl)nc32)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
|
C04285495_decoy
|
MK14
|
Decoy
| 0
| -6.19173
| -4.07
| -2.41
| -3.048766
| 181,473
|
O=S1(=O)N=C(CN2CCN(S(=O)(=O)c3ccccc3F)CC2)Nc2ccccc21
|
C24898861_decoy
|
MK14
|
Decoy
| 0
| -7.11864
| -5.93
| -1.9
| -3.311089
| 163,894
|
N#CC1=C(N)Oc2cc(OC(=O)c3sc4cccc(Cl)c4c3Cl)ccc2[C@H]1c1ccco1
|
C38688477_decoy
|
WEE1
|
Decoy
| 0
| -9.69884
| -10.43
| -1.34
| -8.145626
| 116,942
|
CC[C@@H](C)CNC(=O)[C@H]1CN(C(=O)c2cccc3c2-c2ccccc2C3=O)CC12CC[NH2+]CC2
|
C39605778_decoy
|
MK14
|
Decoy
| 0
| -7.11491
| -7.95
| -2.25
| -4.489002
| 161,491
|
O=C(N[C@@H](CC1=c2ccccc2=[NH+]C1)C(=O)Nc1ccc(Br)cc1)Oc1ccccc1
|
C63503164_decoy
|
MK14
|
Decoy
| 0
| -6.13342
| -4.35
| -5.43
| -2.979268
| 191,814
|
CC1(C)[C@H]2CC[C@]1(C)/C(=N\NC(=O)CO/N=C(/N)c1cccc(Cl)c1)C2
|
C58370091_decoy
|
MK14
|
Decoy
| 0
| -6.20667
| -7.6
| -2.61
| -5.857573
| 160,510
|
CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)C3CC[NH+](CCC#N)CC3)c2C(N)=O)C1
|
C62039328_decoy
|
MK14
|
Decoy
| 0
| -9.80105
| -4.22
| -0.78
| -4.004132
| 174,409
|
CCCCCN[C@@H]1[NH+]=c2ccccc2=[NH+]/C1=N\S(=O)(=O)c1ccc(F)cc1
|
C38971798_decoy
|
MK14
|
Decoy
| 0
| -9.55655
| -4.39
| -4.05
| -4.087297
| 160,939
|
CCc1ccc(OCC(=O)NC(=S)NNC(=O)COc2cc(C)ccc2C(C)C)c(Br)c1
|
C13978616_decoy
|
MK14
|
Decoy
| 0
| -9.67772
| -5.37
| -3.41
| -4.806335
| 179,629
|
NC(=O)[C@H]1C[C@@H](O)C[NH+]1CC(=O)N[C@H](c1ccccc1)c1ccc(Cl)cc1
|
C67129005_decoy
|
MK14
|
Decoy
| 0
| -6.00242
| -5.62
| -2.97
| -3.458695
| 183,668
|
CCCCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C([O-])C(=O)N2CCCn2ccnc2)c1
|
C09357861_decoy
|
MK14
|
Decoy
| 0
| -7.40329
| -7.49
| -1.54
| -5.573886
| 186,078
|
Cc1ccc(N2/C(=N/C(=O)CNC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1
|
C32504605_decoy
|
MK14
|
Decoy
| 0
| -8.34168
| -5.24
| -2.84
| -3.879838
| 163,899
|
COC(=O)[C@@H]1C2=C(C[C@@H](C)CC2)S[C@@H]1NC(=O)CSc1nc2c(c(=O)[nH]1)CCCC2
|
C63527210_decoy
|
MK14
|
Decoy
| 0
| -8.17178
| -2.59
| -1.99
| -1.600646
| 175,916
|
CN(C)[C@@H](CNCc1cc(Cl)cc(Cl)c1O)c1ccco1
|
C19995822_decoy
|
MK14
|
Decoy
| 0
| -8.8667
| -5.29
| -0.96
| -4.313689
| 177,905
|
C[C@@H](CCc1ccccc1)NC(=O)CN1C(=O)CN(C(=O)NCc2ccccc2)c2ccccc21
|
C09588477_decoy
|
WEE1
|
Decoy
| 0
| -7.12517
| -9.46
| -3.02
| -9.659443
| 111,711
|
Cc1ccc(O[C@@H](C)CNC(=O)[C@@H]2CN(C(=O)c3ccccc3F)CC23CC[NH2+]CC3)cc1
|
C39665904_decoy
|
MK14
|
Decoy
| 0
| -6.90193
| -5.59
| -1.46
| -4.403294
| 161,743
|
O=C(CC[C@H]1NN[C@@H](C(=O)Nc2ccccc2)S1)NCCC1=c2ccccc2=[NH+]C1
|
C63686254_decoy
|
MK14
|
Decoy
| 0
| -6.94802
| -7.5
| -1.48
| -5.392488
| 183,663
|
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=S)Nc1ccc(Cl)cc1)[C@@H]2c1ccco1
|
C15932181_decoy
|
MK14
|
Decoy
| 0
| -7.0154
| -4.82
| -0.69
| -3.133655
| 177,737
|
COc1ccc(OC)c([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccc(OCC(C)C)cc2)C3)c1
|
C21257150_decoy
|
MK14
|
Decoy
| 0
| -7.84086
| -5.08
| -1.8
| -3.615371
| 180,486
|
Cc1ccc(NC(=O)c2cccc(N(C)C)c2)cc1NC(=O)c1ccc(OCc2ccccn2)cc1
|
CHEMBL366255_active
|
MK14
|
Active
| 1
| -9.55691
| -5.76
| -1.87
| -5.06006
| 157,687
|
O=C(N[C@@H](CC1=c2ccccc2=[NH+]C1)C(=O)Nc1ccc2c(c1)OCCO2)OCc1ccccc1
|
C64218958_decoy
|
MK14
|
Decoy
| 0
| -7.13909
| -5.79
| -2.53
| -4.509987
| 173,120
|
O=C(NC(=S)Nc1ccc(-c2nc3ccccc3o2)cc1)c1ccc(S(=O)(=O)N2CCCC2)cc1
|
C09404669_decoy
|
WEE1
|
Decoy
| 0
| -10.4234
| -9.97
| -2.26
| -13.316315
| 111,814
|
O=Cc1cc(Cl)cc(Cl)c1OC(=O)C1CCCCC1
|
C14017570_decoy
|
MK14
|
Decoy
| 0
| -8.16999
| -7.27
| -4.45
| -3.557621
| 187,590
|
O=C(CSc1n[nH]c(N/N=C/c2c[nH]c3ccccc23)n1)N(C1CCCCC1)C1CCCCC1
|
C20833009_decoy
|
MK14
|
Decoy
| 0
| -9.41828
| -5.1
| -3.33
| -4.514862
| 181,138
|
CC[C@@H](C)[NH2+]CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(Cl)c(C)c1
|
C36094703_decoy
|
MK14
|
Decoy
| 0
| -7.67273
| -5.93
| -1.09
| -4.207515
| 187,643
|
COc1cc(NC(=O)c2sc3cc(Cl)cc(Cl)c3c2Cl)c(C(N)=O)cc1OC
|
C60204830_decoy
|
WEE1
|
Decoy
| 0
| -9.53033
| -9.09
| -2.11
| -8.387231
| 114,500
|
CCN/C([O-])=C/C1=CSC2=NC(CC)=C(C(=O)OC)[C@H](c3ccc(OCc4ccccc4)c(OC)c3)N12
|
C35705220_decoy
|
MK14
|
Decoy
| 0
| -6.7694
| -6.37
| -2.75
| -3.998202
| 186,097
|
CCOC(=O)[C@H]1[NH+]=c2ccc(F)cc2=C1NC(=O)C[NH+]1CCN(c2ccc(Cl)cc2)CC1
|
C38592132_decoy
|
MK14
|
Decoy
| 0
| -6.26205
| -6.61
| -1.76
| -4.669992
| 162,076
|
CC(C)C[NH+](CC/C(N)=N/O)Cc1cc(F)ccc1Br
|
C43418807_decoy
|
CXCR4
|
Decoy
| 0
| -8.69016
| -7.83
| -2.31
| -9.147596
| 84,660
|
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