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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
⌀ |
|---|---|---|---|---|---|---|---|---|---|
CCCCOc1ccccc1[C@H]1C(C#N)=C(N)Oc2cc(OC(=O)COc3ccc(C(C)C)cc3)ccc21
|
C38683066_decoy
|
MK14
|
Decoy
| 0
| -7.63292
| -6.19
| -2.07
| -5.421286
| 187,093
|
N#CC1=C(N)N(c2nc[nH]n2)C2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccc(Br)cc1
|
C00690834_decoy
|
MK14
|
Decoy
| 0
| -5.89153
| -5.44
| -1.19
| -2.928348
| 166,720
|
O=S(=O)(c1ccccc1)[C@H]1CCC[C@]2(CCC[C@H](c3ccccc3O)N2F)C1
|
C39523605_decoy
|
MK14
|
Decoy
| 0
| -7.25365
| -4.89
| -2.51
| -3.125193
| 192,716
|
CC(C)C(=O)NC[C@H]1CCC[NH+](Cc2nc(C(C)(C)NC(=O)OC(C)(C)C)no2)C1
|
C60361043_decoy
|
MK14
|
Decoy
| 0
| -7.66755
| -5.71
| -3.16
| -4.954988
| 162,918
|
COc1ccccc1[C@H]1CC(=O)N(c2ccccc2)c2c1sc(=O)n2C
|
C49546075_decoy
|
MK14
|
Decoy
| 0
| -5.4782
| -4.98
| -2.04
| -2.736652
| 188,456
|
CC1(C)CC(=O)C2=C(C1)N1CCc3ccccc3[C@@H]1C/C2=N\NC(N)=S
|
C04026863_decoy
|
MK14
|
Decoy
| 0
| -5.39066
| -5.93
| -2.33
| -3.458397
| 159,458
|
C=CCc1cccc(/C=N/NC(=O)C2CC[NH+](Cc3ccc([N+](=O)[O-])cc3)CC2)c1O
|
C05725885_decoy
|
MK14
|
Decoy
| 0
| -7.63422
| -5.18
| -2.82
| -3.916734
| 165,322
|
CCCOc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccccc2O)cc1
|
C21220734_decoy
|
MK14
|
Decoy
| 0
| -6.07748
| -4.99
| -3.82
| -3.121113
| 177,641
|
O=C(c1cc2ccccc2oc1=O)N1CCS[C@@H]1c1ccc2c3c(cccc13)CC2
|
C02279996_decoy
|
MK14
|
Decoy
| 0
| -9.0166
| -5.88
| -2.21
| -4.682476
| 173,175
|
N#C/C(C(=O)Nc1ccccc1)=C(/Nc1ccccc1)SCc1ccccc1F
|
C03052547_decoy
|
MK14
|
Decoy
| 0
| -4.01836
| -5.26
| -1.88
| -2.844263
| 178,162
|
Cc1ccccc1NC(=O)C[C@@]12CSc3[nH]c(=O)sc3[C@H]1c1ccccc1OC2=O
|
C32594565_decoy
|
MK14
|
Decoy
| 0
| -6.67708
| -5.11
| -1.12
| -3.066162
| 175,495
|
NS(=O)(=O)c1ccc(C(=O)N2CCC[C@H]2CC2CCCCC2)o1
|
C61569791_decoy
|
MK14
|
Decoy
| 0
| -9.03661
| -5.99
| -3.57
| -3.822236
| 191,107
|
CSc1ccc([C@H]2Nc3c(F)ccc([N+](=O)[O-])c3[C@H]3C=CC[C@@H]32)cc1
|
C14551879_decoy
|
MK14
|
Decoy
| 0
| -7.82687
| -4.92
| -1.23
| -3.83219
| 188,739
|
COc1ccc([C@H]2C(C#N)=C(N)N(c3sc4c(c3C#N)CCCCC4)C3=C2C(=O)CC(C)(C)C3)cc1OC
|
C02188801_decoy
|
WEE1
|
Decoy
| 0
| -9.32061
| -5.6
| -2.92
| -5.740369
| 116,206
|
CCc1ccc(O)c(/N=C/c2cc(Cl)cc(I)c2O)c1
|
C01434309_decoy
|
MK14
|
Decoy
| 0
| -8.8555
| -4.38
| -0.28
| -3.658581
| 170,816
|
CC(C)(C)C(=O)NCCCC(=O)Nc1cc(Cl)c(Cl)cc1Cl
|
C67509614_decoy
|
MK14
|
Decoy
| 0
| -8.30203
| -4.67
| -1.58
| -3.989822
| 178,171
|
Cc1ccc(C2=NN=C(C(=O)N[C@H]3C(=O)N(c4ccccc4)N(C)[C@@H]3C)C2)c(O)c1
|
C38999778_decoy
|
MK14
|
Decoy
| 0
| -7.63878
| -6.33
| -1.6
| -5.064807
| 182,147
|
CC[NH+]1CCN(Cc2cccc(OC[C@@H](O)C[NH+](C)C3CCCCC3)c2)CC1
|
C22920186_decoy
|
MK14
|
Decoy
| 0
| -8.91299
| -4.31
| -3.86
| -3.841335
| 161,684
|
COc1ccc([C@H](CNc2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])C2=c3ccccc3=[NH+]C2)cc1
|
C63798221_decoy
|
MK14
|
Decoy
| 0
| -5.81619
| -6.21
| -2.66
| -3.786967
| 183,469
|
O=C(CSc1nnc(NC(=O)C23CC4CC(CC(C4)C2)C3)s1)Nc1cccc(Cl)c1
|
C12180488_decoy
|
WEE1
|
Decoy
| 0
| -9.56077
| -8.49
| -1.28
| -7.687904
| 115,165
|
CNC(=O)c1ccc(C)c(NC(=O)C2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)c1
|
C46706313_decoy
|
WEE1
|
Decoy
| 0
| -8.55333
| -10.81
| -3.44
| -8.269947
| 112,998
|
Cc1nc(C)c(CCC(=O)NC(C)(C)c2ccc(Cl)c(Cl)c2)c(=O)[nH]1
|
C64951215_decoy
|
MK14
|
Decoy
| 0
| -8.05898
| -5.8
| -1.93
| -5.181037
| 169,365
|
O=C(c1ccc(Cl)cc1)[C@H]([C@@H](c1ccccc1[N+](=O)[O-])[NH+]1CCCCC1)[NH+]1CCCCC1
|
C01578750_decoy
|
MK14
|
Decoy
| 0
| -7.51985
| -4.18
| -3.45
| -3.573862
| 158,123
|
CCc1c(C)sc2nc(SCC(N)=O)nc(N3CC[NH+](Cc4cc(C)ccc4C)CC3)c12
|
C34762186_decoy
|
WEE1
|
Decoy
| 0
| -11.0256
| -7.43
| -2.02
| -9.004682
| 115,928
|
CC1(C)C[C@@H](NC(=O)c2ccc(CN3CC[NH+](C45CC6CC(CC(C6)C4)C5)CC3)[nH]c2=O)CCO1
|
C22922228_decoy
|
MK14
|
Decoy
| 0
| -10.4445
| -5.77
| -2.14
| -5.706762
| 165,581
|
COc1cc(/C=C/CN2CCc3[nH]nc(-c4ccccc4)c3C2)ccc1O
|
C20511993_decoy
|
MK14
|
Decoy
| 0
| -7.16006
| -5.35
| -2.69
| -3.479157
| 169,590
|
CCOc1cccc([C@@H]2CC(c3ccc(Cl)cc3)=N[C@@H](c3cccc(F)c3)[NH2+]2)c1O
|
C20764156_decoy
|
MK14
|
Decoy
| 0
| -7.8076
| -4.95
| -2.73
| -4.093219
| 168,739
|
C[C@H](NC(=O)[C@@H]1CCC[NH+](Cc2cccc3ccccc23)C1)c1ccc(N2CCCCC2)cc1
|
C44854889_decoy
|
MK14
|
Decoy
| 0
| -9.59763
| -5.97
| -3.19
| -4.722388
| 160,065
|
CC1(C)Cc2cc(C[NH+]3CCC4(CC3)NC(=O)N(Cc3ccccc3)C4=O)ccc2O1
|
C19716014_decoy
|
MK14
|
Decoy
| 0
| -7.64146
| -5.89
| -2.27
| -3.685389
| 190,588
|
CC[C@@H](C)NC(=O)CN1C(=O)N[C@]2(CCCCc3ccccc32)C1=O
|
C12594630_decoy
|
MK14
|
Decoy
| 0
| -6.3557
| -5.93
| -0.83
| -3.362695
| 191,084
|
CC(C)[C@H]([NH2+][C@@H](C)C(=O)Nc1c(F)cccc1F)c1ccc2c(c1)OCCO2
|
C40002621_decoy
|
MK14
|
Decoy
| 0
| -8.5025
| -4.85
| -1.57
| -3.738082
| 169,538
|
Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2C)cc1-c1ccc2nc(NCCN3CCCCC3)ncc2c1
|
CHEMBL384942_active
|
MK14
|
Active
| 1
| -10.774
| -8.01
| -2.66
| -6.795901
| 157,464
|
CCc1ccc2oc3c(c(=O)c2c1)[C@@H](c1cc(OC)c(OC)c(OC)c1)N(c1nnc(C(C)C)s1)C3=O
|
C40038763_decoy
|
MK14
|
Decoy
| 0
| -6.93184
| -5.27
| -4.42
| -3.53311
| 189,311
|
COc1ccc2c(c1)C[C@H](C(=O)NCCC1=c3cc(OC(F)(F)Cl)ccc3=[NH+][C@@H]1C)C(=O)O2
|
C63804401_decoy
|
MK14
|
Decoy
| 0
| -8.65659
| -7.8
| -2.81
| -6.67916
| 163,769
|
Cc1ccc(-n2c(C)cc(/C=C3\C(=[NH2+])N4N=C(C(C)C)SC4=NC3=O)c2C)c(C)c1
|
C49723390_decoy
|
MK14
|
Decoy
| 0
| -9.75256
| -5.14
| -1.97
| -3.997732
| 158,257
|
Cc1ccc(OC[C@H](C)NC(=O)[C@@H]2CCC[NH+](Cc3nc(-c4ccc(Cl)cc4Cl)no3)C2)cc1
|
C31055902_decoy
|
MK14
|
Decoy
| 0
| -8.43968
| -6.19
| -1.05
| -5.484299
| 162,797
|
CCOc1ccccc1CNC(=O)[C@@H]1CN(C(=O)[C@@H](Oc2ccccc2)C(C)C)CC12CC[NH2+]CC2
|
C39638751_decoy
|
MK14
|
Decoy
| 0
| -6.21693
| -6.32
| -2.97
| -3.904028
| 179,950
|
Cc1ccc(OCc2nc(C(=O)N[C@@H]3CCCC[C@@H]3NC(=O)COc3ccc(Cl)cc3)cs2)cc1
|
C34905305_decoy
|
MK14
|
Decoy
| 0
| -9.86485
| -4.68
| -4.29
| -4.548271
| 180,050
|
COC(=O)c1ccc(N2C(=O)C[C@H](SC(=[NH2+])N/N=C(\C)c3ccc(Br)cc3)C2=O)cc1
|
C59489483_decoy
|
MK14
|
Decoy
| 0
| -7.96564
| -4.94
| -1.97
| -3.731792
| 182,557
|
COc1cc([C@@H]2Nc3ccc4ncccc4c3C3=C2C(=O)CC(C)(C)C3)cc(OC)c1O
|
C00709478_decoy
|
MK14
|
Decoy
| 0
| -6.25077
| -6.14
| -0.7
| -3.320834
| 192,547
|
Cc1ccc(C(=O)NCC(=O)NCc2ccccc2C[NH+]2CCC[C@@H](C)C2)s1
|
C46714833_decoy
|
MK14
|
Decoy
| 0
| -6.56422
| -6.12
| -5.15
| -3.777193
| 169,403
|
CCCc1ccc(S(=O)(=O)NCC2([NH3+])CCCCC2)cc1
|
C36266710_decoy
|
MK14
|
Decoy
| 0
| -6.99352
| -1.76
| -3.44
| -2.012072
| 167,530
|
CC1(C)COCCN1C(=O)C1(/C(N)=N/O)CCCCC1
|
C44785803_decoy
|
WEE1
|
Decoy
| 0
| -3.80656
| -4.76
| -2.59
| -2.720942
| 112,576
|
Cc1ccc(C)c(OCC(=O)Nc2nnc(C3CCCCC3)s2)c1C
|
C40870978_decoy
|
MK14
|
Decoy
| 0
| -7.79265
| -5.31
| -2.66
| -4.625704
| 190,957
|
O=c1[nH]c2ccc(S(=O)(=O)NC[C@@H](c3ccccc3Cl)[NH+]3CCCC3)cc2[nH]1
|
C12239222_decoy
|
MK14
|
Decoy
| 0
| -7.69955
| -3.85
| -2.56
| -3.44666
| 160,129
|
CCc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccccc2)C3)s1
|
C00710760_decoy
|
MK14
|
Decoy
| 0
| -6.86898
| -5.15
| -1.03
| -3.137571
| 159,974
|
O=C(NCCNc1ncccn1)NC[C@@H]1CCC[NH+](Cc2cccs2)C1
|
C64643871_decoy
|
MK14
|
Decoy
| 0
| -8.67466
| -4.35
| -1.55
| -3.925412
| 189,053
|
CC(C)S(=O)(=O)[C@@H]1CN(c2ccc(I)cc2Cc2ccccc2)CCN1
|
C39528295_decoy
|
MK14
|
Decoy
| 0
| -7.26585
| -4.09
| -3.06
| -3.064504
| 160,362
|
C[NH+](C)CCn1cc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)[O-])c2ccccc21
|
C44325748_decoy
|
MK14
|
Decoy
| 0
| -7.41207
| -5.28
| -3.54
| -4.430105
| 180,068
|
Cc1ccc(-n2nnc(C[NH3+])c2[C@H]2CCCO2)cc1Cl
|
C62247027_decoy
|
MK14
|
Decoy
| 0
| -7.95157
| -4.42
| -1.21
| -3.504602
| 158,710
|
C=CCN1[C@@H](CC2=c3ccccc3=[NH+]C2)NN[C@H]1SCC(=O)Nc1c(C)cccc1C
|
C63426968_decoy
|
MK14
|
Decoy
| 0
| -7.95016
| -5.31
| -1.14
| -4.976459
| 192,666
|
COc1ccc2c(C)c([C@H]([NH3+])c3ccc(Br)cc3)oc2c1
|
C20592693_decoy
|
MK14
|
Decoy
| 0
| -6.66885
| -4.49
| -1.82
| -2.839806
| 165,832
|
N#C/C(=C\c1cccc(Br)c1)c1nc2ccccc2[nH]1
|
C03902939_decoy
|
MK14
|
Decoy
| 0
| -8.05476
| -7.79
| -1.79
| -9.556282
| 173,427
|
CC[C@]1(C)Cc2ccccc2-c2nc(SCC(=O)Nc3ccc(Br)cc3)n(Cc3ccccc3)c(=O)c21
|
C01761427_decoy
|
MK14
|
Decoy
| 0
| -8.02696
| -5.31
| -3.9
| -3.794412
| 175,765
|
CCOc1ccccc1CCNC(=O)[C@@H]1CN(C(=O)CCc2ccc(OC)cc2)CC12CC[NH2+]CC2
|
C39652784_decoy
|
MK14
|
Decoy
| 0
| -6.82698
| -6.3
| -3.71
| -3.97348
| 167,943
|
COc1ccc([C@@H](C[NH3+])[NH+](C)CC(C)C)cc1Br
|
C38052111_decoy
|
CXCR4
|
Decoy
| 0
| -7.79755
| -5.97
| -1.44
| -8.869206
| 83,140
|
C[NH+](C)Cc1c(O)ccc2c(=O)c(Oc3ccccc3Br)c(C(F)(F)F)oc12
|
C00934299_decoy
|
MK14
|
Decoy
| 0
| -5.86368
| -4.76
| -0.41
| -3.587373
| 170,422
|
CC[NH+](CC)[C@H](CNc1ccc(S(=O)(=O)NC)cc1[N+](=O)[O-])c1ccccc1
|
C07980133_decoy
|
MK14
|
Decoy
| 0
| -5.12662
| -4.77
| -2.48
| -3.439043
| 183,473
|
O=C(C[C@H]1C(=O)N(CCc2c[nH]c3ccccc23)C(=S)N1c1ccccc1F)Nc1ccccc1
|
C39427112_decoy
|
MK14
|
Decoy
| 0
| -9.38144
| -4.91
| -2.24
| -5.111881
| 170,206
|
Cc1cc(Cl)ccc1NC(=O)[C@H](C)Sc1nnc(-c2ccc(OC(F)F)cc2)n1N
|
C45839772_decoy
|
MK14
|
Decoy
| 0
| -6.84506
| -6.07
| -2.41
| -3.74417
| 193,158
|
C[C@@H]1CCCC[C@@H]1NC(=O)NC(=O)COc1ccc([N+](=O)[O-])c(F)c1
|
C67015432_decoy
|
MK14
|
Decoy
| 0
| -6.26574
| -5.39
| -1.54
| -4.025094
| 182,219
|
COC(=O)[C@H](NC(=O)[C@@H]1C[C@H](NC(=O)Nc2cccc(SC)c2)CN1C(=O)C=C(C)C)C(C)C
|
C03838915_decoy
|
MK14
|
Decoy
| 0
| -7.83078
| -5.19
| -3.62
| -3.564811
| 184,972
|
COc1ccc2c(c1)=C1CCN[C@@H](c3ccc(OCc4ccc([N+](=O)[O-])cc4)c(OC)c3)[C@@H]1[NH+]=2
|
C63526296_decoy
|
MK14
|
Decoy
| 0
| -7.64601
| -6.81
| -2.17
| -4.558788
| 182,717
|
Cc1cccn2cc(CSc3nc(N)cc(N)n3)nc12
|
C08705907_decoy
|
WEE1
|
Decoy
| 0
| -6.55694
| -8.6
| -0.51
| -7.024602
| 115,555
|
CCCCN(C(=O)Cc1csc(-c2ccccc2)n1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O
|
C14053528_decoy
|
MK14
|
Decoy
| 0
| -7.23207
| -4.2
| -2.49
| -3.309578
| 186,636
|
CC[C@H](CO)[NH2+]Cc1ccc(OCc2ccc(Cl)c(Cl)c2)c(OC)c1
|
C08337051_decoy
|
MK14
|
Decoy
| 0
| -8.70449
| -5.22
| -2.39
| -4.557137
| 168,474
|
Cc1ccc(COc2cccc([C@H]3C4=C(CC(C)(C)CC4=O)Nc4ncnn43)c2)cc1
|
C40916336_decoy
|
MK14
|
Decoy
| 0
| -6.63869
| -6.16
| -1.24
| -3.310603
| 189,955
|
CC(C)COc1ccc(Br)cc1C(=O)NC(=S)NNC(=O)c1cccs1
|
C14667354_decoy
|
WEE1
|
Decoy
| 0
| -9.70225
| -6.96
| -2.19
| -9.782873
| 114,462
|
CN1CCN(S(=O)(=O)c2ccc3c(c2)[C@H]2C=CC[C@@H]2[C@H](c2ccccc2OCc2ccccc2)N3)CC1
|
C14476511_decoy
|
MK14
|
Decoy
| 0
| -8.11742
| -5.88
| -2.33
| -4.244694
| 180,955
|
Nc1nc(SCC(=O)NCc2ccc(Cl)cc2)ncc1S(=O)(=O)c1cccs1
|
C45924985_decoy
|
MK14
|
Decoy
| 0
| -7.57988
| -6
| -1.38
| -4.366347
| 161,812
|
Cc1ccccc1[C@@H]1CC(=O)NC2=C1C(=O)C[C@@H](c1ccc(OC(C)C)cc1)C2
|
C20885222_decoy
|
MK14
|
Decoy
| 0
| -8.37089
| -5.23
| -0.45
| -3.650996
| 192,701
|
CCOc1ccc([C@@H]2[C@@H]3[NH+]=c4ccccc4=C3C[C@H]3C(=O)N(C[C@H](O)c4ccccc4)CC(=O)N23)cc1OC
|
C63142016_decoy
|
MK14
|
Decoy
| 0
| -8.55201
| -5.92
| -3.72
| -5.058431
| 181,467
|
CC(=O)Nc1ccc(NC(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@H](c2ccc4c(c2)OCO4)N3)cc1
|
C01326716_decoy
|
WEE1
|
Decoy
| 0
| -8.06637
| -9.69
| -3.95
| -6.579881
| 111,396
|
Cc1ccc2[nH]c(=O)c([C@H](c3nnnn3C(C)(C)C)[NH+]3CCN(c4ccc(F)cc4)CC3)cc2c1
|
C06281774_decoy
|
MK14
|
Decoy
| 0
| -6.7913
| -5.1
| -3.77
| -3.263923
| 182,785
|
COc1ccccc1[C@H]1C/C(=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)Nc2ccccc2S1
|
C20899180_decoy
|
MK14
|
Decoy
| 0
| -6.88834
| -5.54
| -0.97
| -3.149389
| 170,621
|
N#C/C(=C\C1=Cc2ccccc2OC1)C(=O)Nc1sc2c(c1C(=O)NC[C@H]1CCCO1)CCCC2
|
C39992710_decoy
|
MK14
|
Decoy
| 0
| -9.97483
| -6.28
| -2.27
| -5.704461
| 183,960
|
O=C(/C=C/c1ccccc1Cl)Nc1ccc(-c2cn3c(n2)SCC3)cc1
|
C38735627_decoy
|
MK14
|
Decoy
| 0
| -8.36186
| -7.78
| -2.26
| -8.403742
| 176,357
|
O=C(Cc1csc(-c2ccccc2Cl)n1)NNC(=S)Nc1ccc(Cl)cc1Cl
|
C46772973_decoy
|
MK14
|
Decoy
| 0
| -9.76357
| -3.22
| -0.78
| -3.987134
| 165,564
|
Cc1ccc(C=NNC(=O)CNC(=O)c2ccccc2Br)c(O)c1
|
C03087046_decoy
|
MK14
|
Decoy
| 0
| -8.49908
| -5.78
| -1.04
| -5.141773
| 176,974
|
COc1ccc([C@H]([NH3+])c2ccccc2OC(F)F)cc1Br
|
C37308877_decoy
|
MK14
|
Decoy
| 0
| -7.2353
| -7.75
| -0.61
| -8.220519
| 165,837
|
Cc1ccc(C)c(S(=O)(=O)C2(C(=O)N3CCCN(c4[nH]c5ccccc5[nH+]4)CC3)CCCC2)c1
|
C60348092_decoy
|
MK14
|
Decoy
| 0
| -6.27746
| -5.55
| -1.8
| -3.348988
| 191,856
|
C[NH+](C)C[C@H]1CCOc2c(Br)cccc2C1=O
|
C62711498_decoy
|
MK14
|
Decoy
| 0
| -8.03616
| -4.11
| -0.73
| -3.012038
| 158,561
|
CCOC(=O)C1=C(CC)Nc2ccccc2N=C1NC=C1C(=O)N(CC)C(=S)N(CC)C1=O
|
C13138502_decoy
|
MK14
|
Decoy
| 0
| -6.73154
| -4.8
| -2.48
| -3.404197
| 164,182
|
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@H]3c2ccc(OC)c(O)c2)cc1
|
C09330095_decoy
|
MK14
|
Decoy
| 0
| -9.2475
| -4.97
| -3.29
| -4.465583
| 182,151
|
CN(CC(=O)NC[C@@H](c1ccccc1Cl)[NH+]1CCCC1)S(=O)(=O)c1ccc(Cl)cc1
|
C15787748_decoy
|
MK14
|
Decoy
| 0
| -8.46277
| -6.1
| -2.9
| -4.905372
| 188,927
|
COc1ccc(-n2c(CCC(=O)NCC[C@H]3CCC[NH+]3C)ccc2-c2ccc(Cl)cc2)cc1
|
C23425646_decoy
|
MK14
|
Decoy
| 0
| -6.55715
| -0.85
| -2.16
| -2.1588
| 174,332
|
CC[C@@H](NS(=O)(=O)c1ccc(C[NH3+])s1)C1CCCCC1
|
C52344038_decoy
|
MK14
|
Decoy
| 0
| -8.35151
| -5.17
| -1.1
| -3.778198
| 167,556
|
CN(C)CC(=O)NCc1c(CN(C)[C@H]2CCCc3cccnc32)ncc2ccccc12
|
CHEMBL1094864_active
|
CXCR4
|
Active
| 1
| -8.69615
| -8.79
| -3.1
| -9.725303
| 82,607
|
CC[NH+](CC)CC[n+]1c(N)n(CCOc2ccc3ccccc3c2)c2ccccc21
|
C59233637_decoy
|
CXCR4
|
Decoy
| 0
| -7.6827
| -7.61
| -1.5
| -7.141467
| 85,666
|
CCCOc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2cc(Cl)c(O)c(OC)c2)cc1
|
C21229903_decoy
|
MK14
|
Decoy
| 0
| -9.12667
| -5.68
| -1.45
| -4.515507
| 159,243
|
C[C@H](Nc1cc(-c2cc(C3CCNCC3)nnc2-c2cccc(C(F)(F)F)c2)ccn1)c1ccccc1
|
CHEMBL265032_active
|
MK14
|
Active
| 1
| -8.19479
| -6.15
| -0.45
| -4.333042
| 157,331
|
CCCN(C(=O)/C=C/c1ccco1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
|
C03441034_decoy
|
MK14
|
Decoy
| 0
| -5.02553
| -4.63
| -0.97
| -3.202073
| 184,298
|
C[C@H]1[C@H](C(=O)CS[C@@H]2[NH+]=c3cccnc3=[NH+]2)c2ccccc2N1C
|
C63558228_decoy
|
CXCR4
|
Decoy
| 0
| -8.72636
| -6.24
| -1.05
| -5.887741
| 85,125
|
O=C1[C@@H]2[C@@H](c3ccccc3OCc3ccccc3)c3sc([O-])nc3S[C@@H]2C(=O)N1c1ccc(F)cc1
|
C47147459_decoy
|
WEE1
|
Decoy
| 0
| -9.26144
| -5.6
| -1.73
| -5.577756
| 111,888
|
NC1=Nc2nc3ccccc3n2[C@@H](c2cc(-c3ccccc3)cs2)N1
|
C54426075_decoy
|
MK14
|
Decoy
| 0
| -7.25183
| -5.32
| -2.38
| -3.038614
| 170,313
|
Cc1ccc(NC(=O)N[C@H](CCC(C)C)c2c(-n3cccc3)sc3c2CC[NH+](C)C3)cc1F
|
C20532169_decoy
|
WEE1
|
Decoy
| 0
| -7.74125
| -4.37
| -3.94
| -4.46381
| 111,465
|
O=C(CSc1nnc(-c2ccc(Br)cc2)n1-c1ccccc1)NNC(=O)C1CCC1
|
C59882607_decoy
|
WEE1
|
Decoy
| 0
| -8.03178
| -8.61
| -1.02
| -7.24803
| 116,001
|
CCC(C)(C)n1nnnc1[C@H](C(C)C)[NH+](CCc1ccccc1)Cc1cc2cc(C)ccc2[nH]c1=O
|
C13500507_decoy
|
MK14
|
Decoy
| 0
| -6.09733
| -4.34
| -2.69
| -3.174347
| 167,282
|
C[NH+](C)CCCN(C(=O)[C@H]1CCCCN1S(=O)(=O)c1cccs1)c1nc2ccc(Cl)cc2s1
|
C36648049_decoy
|
MK14
|
Decoy
| 0
| -8.28528
| -6.32
| -2.62
| -4.290453
| 192,858
|
Nn1c(Cc2ccccc2F)nnc1SCC(=O)Nc1nc(-c2ccc(F)cc2)cs1
|
C13134113_decoy
|
WEE1
|
Decoy
| 0
| -9.84449
| -5.25
| -1.43
| -5.753216
| 111,316
|
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