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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=CCn1c(SCc2cccc(Cl)c2)nnc1C1CC[NH+](Cc2cccc(OCC)c2O)CC1
|
C15072947_decoy
|
MK14
|
Decoy
| 0
| -10.4247
| -5.17
| -3.36
| -4.342593
| 165,236
|
CCN1C[C@@H](C[NH+](C)CC(=O)Nc2sc3c(c2C(N)=O)CCC3)Oc2ccccc21
|
C09469609_decoy
|
MK14
|
Decoy
| 0
| -7.38616
| -6.29
| -3.49
| -4.243397
| 163,377
|
Cc1ccc(N[C@H](c2ccncc2)c2cc(Cl)c3cccnc3c2O)[nH+]c1
|
C45944574_decoy
|
MK14
|
Decoy
| 0
| -8.74468
| -4.89
| -0.71
| -3.741264
| 173,652
|
C[C@H]1CCCC[C@@H]1NC(=O)C[NH+]1CCN(S(=O)(=O)c2ccccc2Cl)CC1
|
C08264040_decoy
|
MK14
|
Decoy
| 0
| -6.45743
| -4.85
| -4.08
| -3.024721
| 160,977
|
C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CN1C(=O)N[C@](C)(c2ccc3ccccc3c2)C1=O
|
C09389369_decoy
|
MK14
|
Decoy
| 0
| -6.47157
| -6.87
| -2.17
| -4.973685
| 162,974
|
O=c1c(-c2ccc(F)cc2)c(-c2ccnc(NC3CC3)n2)n2n1CCC2
|
CHEMBL94178_active
|
MK14
|
Active
| 1
| -6.80681
| -4.92
| 0.4
| -3.885582
| 157,735
|
COc1ccc2ccccc2c1[C@@H](C(=O)NC1CCCCC1)N(C(=O)c1c(O)cccc1O)c1ccccc1
|
C36610102_decoy
|
MK14
|
Decoy
| 0
| -7.06828
| -4.91
| -2.98
| -3.606751
| 183,361
|
Cc1ccc(C)c2[nH]c(=O)c([C@H](c3nnnn3C3CCCCC3)[NH+](Cc3ccccc3)Cc3cccnc3)cc12
|
C06244886_decoy
|
MK14
|
Decoy
| 0
| -6.57942
| -5.9
| -3.69
| -3.639329
| 162,396
|
Cc1ccc(/C=C/S(=O)(=O)NCC(=O)NCCNc2ncccc2C#N)cc1
|
C58275437_decoy
|
MK14
|
Decoy
| 0
| -8.17526
| -6.49
| -2.02
| -5.727291
| 192,054
|
O=C(CCNS(=O)(=O)c1ccccc1F)NNC(=O)c1cc2c(s1)CCCCC2
|
C24473586_decoy
|
MK14
|
Decoy
| 0
| -7.32244
| -4.64
| -2.01
| -3.522489
| 173,902
|
CC[C@@]1(c2ccc(Cl)cc2)NC(=O)N(CC(=O)NC(=O)NCC(C)C)C1=O
|
C03595328_decoy
|
MK14
|
Decoy
| 0
| -5.87036
| -6.12
| -2.1
| -3.483817
| 162,936
|
C/C(=N/Nc1ccc2ccccc2n1)c1ccc2ccccc2c1O
|
C20986010_decoy
|
MK14
|
Decoy
| 0
| -6.11839
| -5.79
| -1.69
| -3.001302
| 184,266
|
O[C@@H](COc1ccc(C[NH+]2CCc3sccc3C2)cc1)C[NH+]1CCc2ccccc2C1
|
C20535006_decoy
|
MK14
|
Decoy
| 0
| -9.41752
| -5.27
| -2.74
| -4.393597
| 167,175
|
CCc1cccc2c([C@H](CC(=O)NCCC[NH+]3CCCC[C@@H]3C)Cc3ccccc3)c[nH]c12
|
C40372286_decoy
|
MK14
|
Decoy
| 0
| -7.79073
| -5.32
| -2.85
| -3.933028
| 164,753
|
C[C@H](NC(=O)Nc1ccc(-n2cccn2)nc1)c1ccc(N2CCCC2=O)cc1
|
C65993698_decoy
|
WEE1
|
Decoy
| 0
| -7.38497
| -9
| -3.4
| -6.441957
| 112,287
|
Cc1ccc(-n2c(S[C@H](C)C(=O)Nc3ncc(Cl)cc3Cl)nc3ccccc3c2=O)nc1
|
C14132406_decoy
|
MK14
|
Decoy
| 0
| -8.95761
| -5.25
| -0.86
| -4.06752
| 177,535
|
Fc1ccc(N2C[C@H](C[NH2+]C[C@H]3N=NC4=C3CCC4)[C@@H](c3ccccc3Cl)N2)cc1
|
C39380790_decoy
|
MK14
|
Decoy
| 0
| -7.10963
| -5.21
| -3.17
| -3.893878
| 168,755
|
O=c1cc(CSc2nnc(Nc3ccccc3)s2)c2cc3c(cc2o1)CCC3
|
C06831459_decoy
|
MK14
|
Decoy
| 0
| -7.28561
| -5.65
| -1.74
| -4.134193
| 175,240
|
Nc1c(N(CCC2=CCCCC2)C(=O)CCN2CCSC2=O)c(=O)[nH]c(=O)n1Cc1ccccc1
|
C32784639_decoy
|
MK14
|
Decoy
| 0
| -6.52969
| -5.48
| -3.69
| -3.652651
| 191,979
|
CCCCNC(=O)NC1(C(=O)NCCNC(=O)C2CCCCC2)CCCCC1
|
C66320860_decoy
|
MK14
|
Decoy
| 0
| -7.28053
| -6.92
| -2.56
| -3.743775
| 160,620
|
COc1ccccc1-n1c(SCc2cnc(-c3ccccc3)o2)nc(N)cc1=O
|
C59513530_decoy
|
MK14
|
Decoy
| 0
| -5.61595
| -5.19
| -1.05
| -3.262617
| 189,168
|
CC[C@H](C)c1ccc(NC(=O)CSc2nnc(Cc3cccc4ccccc34)n2N)cc1
|
C03295668_decoy
|
MK14
|
Decoy
| 0
| -7.58386
| -5.49
| -2.39
| -3.874436
| 168,822
|
CCCOc1ccc([C@H]2C(C#N)=C(N)OC3=NN=C(c4cccc(OC)c4)[C@H]32)cc1
|
C05883867_decoy
|
MK14
|
Decoy
| 0
| -6.51032
| -4.47
| -2.62
| -2.952844
| 189,170
|
O=C(C[C@@H]1[NH2+]CCN(CCO)C1=O)Nc1cc(Cl)cc(Cl)c1
|
C06662387_decoy
|
MK14
|
Decoy
| 0
| -7.7745
| -4.78
| -3.09
| -4.43774
| 167,622
|
O=C(NC(=S)/N=c1/[nH]c(-c2cccc([N+](=O)[O-])c2)cs1)c1cc(Br)ccc1Cl
|
C22758461_decoy
|
MK14
|
Decoy
| 0
| -9.02864
| -5.36
| -2.4
| -3.944088
| 186,041
|
O=C(/C=C/c1ccco1)NC(=S)Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)c(Cl)c1
|
C08897892_decoy
|
MK14
|
Decoy
| 0
| -8.88473
| -5.02
| -3.64
| -4.36089
| 191,124
|
Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(CCCC(=O)O)cc3)nc21
|
CHEMBL113070_active
|
WEE1
|
Active
| 1
| -11.0659
| -9.72
| -0.11
| -21.210947
| 110,833
|
NS(=O)(=O)c1cc2c3c(c1)[C@H]1C=CC[C@H]1[C@H](c1ccc([N+](=O)[O-])cc1)N3C[C@@H]1CC=C[C@H]21
|
C02955282_decoy
|
WEE1
|
Decoy
| 0
| -10.8668
| -10.02
| -1.4
| -12.078125
| 113,556
|
C=CCNC(=O)c1ccc(NC(=O)NCc2cc(Br)cs2)cc1
|
C48160987_decoy
|
WEE1
|
Decoy
| 0
| -7.93225
| -6.92
| -2.32
| -7.736984
| 113,430
|
CSc1ccccc1NC(=O)[C@@H](C)Sc1nc2cc(C(=O)[O-])ccc2c(=O)n1CCO
|
C13045872_decoy
|
MK14
|
Decoy
| 0
| -6.82314
| -5.79
| -1.96
| -3.69087
| 179,084
|
CCCCC(=O)N(CCC[NH+](C)C)c1nc2c(C)cc(Cl)cc2s1
|
C10785754_decoy
|
MK14
|
Decoy
| 0
| -9.14854
| -5.24
| -4.56
| -4.469161
| 161,028
|
COC(=O)C1=C(C)N=C2SC=C(/C=C(\[O-])NCC[C@H]3CCC[NH+]3C)N2[C@@H]1c1cccc(Cl)c1
|
C34923667_decoy
|
MK14
|
Decoy
| 0
| -7.54915
| -4.9
| -1.3
| -3.487758
| 183,954
|
CCCCCCOc1ccc(C(=O)NNC(=O)CN2C(=O)N[C@]3(CCCc4ccccc43)C2=O)cc1
|
C24583676_decoy
|
MK14
|
Decoy
| 0
| -8.72106
| -4.99
| -4.02
| -4.937824
| 184,994
|
Cc1ncc(CO)c2cc(C(=O)Nc3ccc(Br)cc3)/c(=[NH+]/c3cccc(Cl)c3)oc12
|
C20617563_decoy
|
MK14
|
Decoy
| 0
| -7.2738
| -5.15
| -0.93
| -3.667482
| 189,591
|
CCc1sc(C(=O)NNC(=O)C(c2ccccc2)c2ccccc2)cc1C
|
C06834411_decoy
|
MK14
|
Decoy
| 0
| -8.42169
| -7.03
| -3.21
| -7.255137
| 178,878
|
Cc1ccc(OC[C@@H](C)NC(=O)[C@@H]2CCC[NH+](Cc3nc(-c4ccc(Cl)cc4Cl)no3)C2)cc1
|
C31055905_decoy
|
MK14
|
Decoy
| 0
| -9.12829
| -6.19
| -1.29
| -5.649023
| 162,798
|
O=C([C@@H](CC1=c2ccccc2=[NH+]C1)N1C(=O)c2ccccc2N[C@@H]1O)N1CCCCC1
|
C63376251_decoy
|
MK14
|
Decoy
| 0
| -6.13035
| -5.56
| -3.18
| -3.204127
| 179,910
|
COc1ccc([C@H]2[C@@H]3[NH+]=c4ccc(Cl)cc4=C3CCN2C(=O)Nc2ccc3c(c2)OCO3)cc1
|
C64623135_decoy
|
MK14
|
Decoy
| 0
| -6.21497
| -5.44
| -3.95
| -3.168662
| 172,721
|
O=C(NCc1ccc(C(F)(F)F)cc1)[C@@H]1Cc2[nH+]c[nH]c2CN1C(=O)Nc1ccc(Cl)cc1
|
C15676190_decoy
|
WEE1
|
Decoy
| 0
| -9.071
| -8.35
| -2.86
| -7.847289
| 115,844
|
C[C@@H]1CCc2c(sc3nc(CSc4nncn4-c4ccccc4)nc(N)c23)C1
|
C58450489_decoy
|
MK14
|
Decoy
| 0
| -10.3549
| -5.42
| -1.85
| -4.204088
| 177,167
|
CC1CCC([NH+]2CCC(N(C)C(=O)NCC[NH+](C)C(C)C)CC2)CC1
|
C66194940_decoy
|
MK14
|
Decoy
| 0
| -6.48258
| -3.92
| -1.58
| -2.963133
| 168,021
|
COC(=O)c1ccc2c(c1)c(CNc1ccccc1O)cn2C[C@H](C)c1ccccc1O
|
C39491290_decoy
|
MK14
|
Decoy
| 0
| -8.6245
| -6.94
| -1.42
| -5.808296
| 178,706
|
C=CCOc1cccc([C@H]2C(C#N)=C(N)Oc3cc(OC(=O)c4ccc(OC(C)C)cc4)ccc32)c1
|
C38684564_decoy
|
MK14
|
Decoy
| 0
| -7.18135
| -5.16
| -1.8
| -3.478458
| 162,544
|
O=C(N/N=C/c1c[nH]c2ccccc12)c1nn(Cc2ccc(Br)cc2)cc1[N+](=O)[O-]
|
C01089046_decoy
|
MK14
|
Decoy
| 0
| -8.76212
| -7.23
| -2.96
| -7.065357
| 163,078
|
C[C@H](C(=O)NCCc1c[nH]c2ccccc12)n1nc(-c2ccccc2)c2cc(Cl)ccc21
|
C13369213_decoy
|
MK14
|
Decoy
| 0
| -5.25259
| -4.21
| -3.11
| -2.721734
| 178,185
|
Cc1ccc2[nH]cc(C3CCN(S(=O)(=O)c4ccc(Br)cc4OC(F)(F)F)CC3)c2c1
|
C23450141_decoy
|
MK14
|
Decoy
| 0
| -7.07713
| -6.3
| -1.48
| -3.760424
| 173,050
|
COc1ccc(C2(O)CC[NH+](C[C@@H](O)c3ccc4c(c3)OCCO4)CC2)cc1
|
C12292119_decoy
|
WEE1
|
Decoy
| 0
| -9.11808
| -8.55
| -1.98
| -7.910668
| 112,206
|
COc1ccc(OC)c([C@H]2C(C#N)=C(N)Oc3cc(OC(=O)[C@@H](C)Oc4ccc(C(C)C)cc4)ccc32)c1
|
C38659953_decoy
|
MK14
|
Decoy
| 0
| -7.09969
| -6.39
| -1.81
| -4.407148
| 180,848
|
COc1ccc(C(=O)CS[C@H]2[NH+]=c3ccc(Cl)cc3=[NH+]2)cc1OC
|
C63166690_decoy
|
CXCR4
|
Decoy
| 0
| -9.82277
| -7.94
| -4.52
| -7.882271
| 83,612
|
Oc1cc(-c2nc3ccccc3s2)cc2c1OCCN(Cc1cc3ccccc3[nH]1)C2
|
C14885376_decoy
|
MK14
|
Decoy
| 0
| -9.52428
| -7.02
| -3.58
| -5.000474
| 176,016
|
CC(=O)C1=C(C)NC(SCC(=O)c2ccc([N+](=O)[O-])cc2)=C(C#N)[C@H]1c1ccc(Br)cc1
|
C01199349_decoy
|
MK14
|
Decoy
| 0
| -5.64302
| -4.82
| -0.61
| -3.064988
| 180,394
|
Cc1cccc(C(=O)N2CC[NH+](CC(=O)Nc3ccc(F)cc3)CC2)c1I
|
C33219318_decoy
|
WEE1
|
Decoy
| 0
| -9.07261
| -8.37
| -3.19
| -9.194341
| 111,624
|
Nc1nc(SCc2cccc([N+](=O)[O-])c2)[nH]c(=O)c1NC(=O)c1ccccc1F
|
C09518101_decoy
|
MK14
|
Decoy
| 0
| -8.04029
| -6.66
| -1.7
| -5.517568
| 176,624
|
CC(C)(C)c1cc(NC(=O)Nc2ccccc2)n(-c2ccncc2)n1
|
CHEMBL314278_active
|
MK14
|
Active
| 1
| -7.4428
| -4.4
| -4.59
| -3.541346
| 157,564
|
C[C@H](Sc1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccc(I)cc1C(=O)[O-]
|
C13438079_decoy
|
WEE1
|
Decoy
| 0
| -7.71399
| -7.27
| -2.32
| -6.749343
| 116,769
|
Cc1ccc(CNC(=O)C(=O)NC[C@@H](c2ccc3c(c2)CCCN3C)[NH+]2CCCCC2)cc1
|
C09138047_decoy
|
MK14
|
Decoy
| 0
| -8.15239
| -5.82
| -1.94
| -4.218953
| 178,972
|
CCC[C@@H]1CCCN(C(=O)N[C@@H](C)c2ccc(S(=O)(=O)NC)cc2)CC1
|
C64226571_decoy
|
MK14
|
Decoy
| 0
| -7.47562
| -4.5
| -3.34
| -3.684945
| 187,320
|
Cc1nc2c(cc(O[C@H](C[NH3+])C(C)(C)C)c3ccsc32)s1
|
C43295324_decoy
|
MK14
|
Decoy
| 0
| -7.94509
| -6.13
| -1.95
| -5.444703
| 159,394
|
CCCC[C@H](NC(=O)Cc1c(C)c2cc3c4c(oc3c(C)c2oc1=O)CCCC4)C(=O)[O-]
|
C02155366_decoy
|
MK14
|
Decoy
| 0
| -6.22372
| -5.63
| -2.55
| -3.45454
| 177,864
|
COc1cccc(/C=N/N2C(=O)c3ccccc3N[C@H]2c2cccc(OC)c2OC)c1OC
|
C02236884_decoy
|
MK14
|
Decoy
| 0
| -7.54193
| -4.65
| -2.49
| -3.43845
| 187,124
|
Cc1ccc(S(=O)(=O)CNC(=O)[C@@H](c2ccc(Cl)cc2)N(C(=O)CO)c2cccc(Cl)c2)cc1
|
C36552367_decoy
|
MK14
|
Decoy
| 0
| -7.18323
| -4.28
| -1.22
| -3.371092
| 180,057
|
C[C@H](NC(=O)C1CCCC1)C(=O)Nc1ccc(-n2cccn2)c(Cl)c1
|
C66677634_decoy
|
MK14
|
Decoy
| 0
| -7.1124
| -4.65
| -1.52
| -3.558475
| 166,316
|
Cc1ncsc1C[NH+](C)Cc1csc(Cc2ccc(Cl)cc2)n1
|
C66565957_decoy
|
CXCR4
|
Decoy
| 0
| -9.61466
| -7.26
| -1.85
| -7.794555
| 83,933
|
Cc1ccc2[nH]c(C(=O)N/N=C/c3ccccc3O)c(C)c2c1
|
C00551660_decoy
|
MK14
|
Decoy
| 0
| -8.47301
| -5.84
| -0.42
| -3.925877
| 165,167
|
OC1CC[NH+]([C@@H]2CC[NH+](C34CC5CC(CC(C5)C3)C4)C[C@H]2O)CC1
|
C14963550_decoy
|
CXCR4
|
Decoy
| 0
| -9.87948
| -7.54
| -2.47
| -3.377711
| 83,097
|
COc1ccc(F)c(C[C@]2(CCC(=O)NCc3cn4c(C)c(C)sc4n3)CCC(=O)N2)c1
|
C12163066_decoy
|
MK14
|
Decoy
| 0
| -9.2407
| -5.49
| -5.32
| -5.620112
| 179,236
|
COc1ccc2cc(CN(Cc3ccc(Cl)cc3)C(=O)Nc3ccc(F)cc3)c(=O)[nH]c2c1
|
C01327563_decoy
|
MK14
|
Decoy
| 0
| -6.29271
| -5.54
| -1.16
| -3.427755
| 178,383
|
CC(C)c1ccc(S(=O)(=O)Nc2ccc3c(c2)N(C(=O)C2CCCC2)CC3)cc1
|
C13696338_decoy
|
MK14
|
Decoy
| 0
| -6.21563
| -5.83
| -2.57
| -3.75547
| 175,244
|
Cc1cc(C(=O)COC(=O)c2ccc(S(N)(=O)=O)cc2)c(C)n1C[C@@H]1COc2ccccc2O1
|
C24311118_decoy
|
MK14
|
Decoy
| 0
| -7.85149
| -7.42
| -2.68
| -5.065638
| 164,193
|
Cc1cc(C)cc(C2(C(=O)/N=c3\[nH]nc4ccccn34)CCC2)c1
|
C58513719_decoy
|
MK14
|
Decoy
| 0
| -8.13298
| -4.82
| -1.45
| -3.348757
| 164,716
|
Oc1ccccc1Oc1ccc(Oc2ccccc2O)cc1
|
C00283707_decoy
|
MK14
|
Decoy
| 0
| -8.33327
| -6.73
| -1.63
| -10.598203
| 187,434
|
COCC[NH+](C[C@@H]1CCC[NH+](C2Cc3ccccc3C2)C1)C[C@@H]1C=NN=C1c1ccccc1
|
C39355223_decoy
|
MK14
|
Decoy
| 0
| -9.0926
| -3.94
| -1.79
| -3.987502
| 160,091
|
CCOc1ccc2[nH]c(=O)c(C[NH+](CCCO)[C@H](c3nnnn3C3CCCC3)C(C)C)cc2c1
|
C13500578_decoy
|
MK14
|
Decoy
| 0
| -7.87642
| -4.64
| -2.19
| -3.747908
| 182,833
|
Cc1ccc(C)c(NC(=O)CN2C(=O)[C@@H](C)Oc3ccc(Cl)cc32)c1
|
C19983313_decoy
|
MK14
|
Decoy
| 0
| -5.59145
| -5.11
| -2.34
| -2.837185
| 188,694
|
NC(=O)[C@H]1CCC[NH+](Cn2nc(-c3ccccc3)n(-c3ccccc3)c2=S)C1
|
C05589971_decoy
|
MK14
|
Decoy
| 0
| -6.74514
| -5.11
| -1.36
| -3.502203
| 191,028
|
Cc1ccc(/C=C2\SC(=S)N(CCCCCC(=O)Nc3ccc(C(=O)[O-])c(O)c3)C2=O)cc1
|
C08763486_decoy
|
MK14
|
Decoy
| 0
| -9.47982
| -6.55
| -4.62
| -4.162228
| 186,523
|
CC(C)c1ccc(C(=O)/N=C2/N=N[C@@H](c3ccco3)S2)cc1
|
C38965749_decoy
|
MK14
|
Decoy
| 0
| -7.47575
| -4.67
| -0.8
| -3.511044
| 188,501
|
CC1=CC(C)=Nc2cc(C(F)(F)F)ccc2N1CCNc1[nH+]cc(C(F)(F)F)cc1Cl
|
C08873844_decoy
|
MK14
|
Decoy
| 0
| -7.06104
| -5.28
| -2.6
| -3.586198
| 170,424
|
C[C@@H]1Oc2ccc(N[C@@H](C(=O)N3CCCCC3)c3ccccc3)cc2NC1=O
|
C12550591_decoy
|
MK14
|
Decoy
| 0
| -6.08714
| -5.91
| -3.45
| -3.403796
| 175,333
|
CCOC(=O)[C@@H]1C2=C(CCCCC2)S[C@H]1NC(=O)[C@@H](C)Sc1nnc2nc([O-])c3c(n12)CCC3
|
C39733495_decoy
|
WEE1
|
Decoy
| 0
| -9.67067
| -8.59
| -1.55
| -7.818283
| 114,188
|
COc1ccccc1C[C@H](C)NC(=O)[C@@H]1CN(C(=O)[C@@H](Oc2ccccc2)C(C)C)CC12CC[NH2+]CC2
|
C39686728_decoy
|
WEE1
|
Decoy
| 0
| -8.79242
| -10.37
| -3.07
| -9.156
| 111,241
|
COc1ccc(/C=C2/SC(=S)N(NS(=O)(=O)c3ccc(C)cc3)C2=O)cc1OC
|
C19926205_decoy
|
MK14
|
Decoy
| 0
| -8.04315
| -4.72
| -1.25
| -3.601219
| 192,942
|
Cc1ccc(S(=O)(=O)O[C@H]2CC[C@H]3[C@H]4CC[C@H]5CC(=O)CC[C@]5(C)[C@H]4CC[C@]23C)cc1
|
C03850197_decoy
|
MK14
|
Decoy
| 0
| -9.26208
| -5.84
| -4.08
| -3.628787
| 172,276
|
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N[C@@H]2c1ccccc1C(F)(F)F
|
C04004707_decoy
|
MK14
|
Decoy
| 0
| -4.90506
| -4.84
| -3.54
| -2.069816
| 159,996
|
CCCCc1c[nH+]c2c(c1NOCC(=O)Nc1cc(C)cc(C)c1)c(=O)n(C)c(=O)n2C
|
C12309764_decoy
|
MK14
|
Decoy
| 0
| -6.45253
| -5.2
| -4.17
| -3.516548
| 182,537
|
CC1CC[NH+](c2ccc([C@H]3NO[C@@H](C(=O)N4CCN(C(=O)[C@@H]5C=c6ccccc6=[NH+]5)CC4)N3)cc2)CC1
|
C64519989_decoy
|
MK14
|
Decoy
| 0
| -7.66136
| -5.96
| -1.62
| -4.743696
| 163,169
|
CC(C)Cn1c(SCC(=O)N[C@@H](C)C23CC4CC(CC(C4)C2)C3)nc2cc(C(=O)[O-])ccc2c1=O
|
C13048892_decoy
|
WEE1
|
Decoy
| 0
| -9.23598
| -9.18
| -6.05
| -8.534878
| 116,792
|
C[C@H]1CCCC[C@@H]1NC(=O)[C@@H]1CN(C(=O)c2ccc(OC(F)(F)F)cc2)CC12CC[NH2+]CC2
|
C39635816_decoy
|
MK14
|
Decoy
| 0
| -7.6331
| -4.78
| -1.13
| -3.575207
| 179,996
|
C#CCOc1ccccc1/C=C(\C#N)C1[NH+]=c2ccccc2=[NH+]1
|
C39425637_decoy
|
CXCR4
|
Decoy
| 0
| -7.80377
| -6.28
| -1.57
| -5.982251
| 83,848
|
C[C@H]([NH3+])[C@@H](c1cc(Br)cs1)N1CCO[C@H]2CCCC[C@@H]21
|
C43424053_decoy
|
MK14
|
Decoy
| 0
| -5.99083
| -6.11
| -2.52
| -4.36408
| 159,899
|
CNS(=O)(=O)c1cc(NC(=O)c2nn(-c3ccc(F)cc3)c3c2CCCC3)ccc1C
|
C12754936_decoy
|
WEE1
|
Decoy
| 0
| -8.52913
| -6.32
| -1.65
| -5.098549
| 113,567
|
CN(C[C@H](CC[NH+]1CCC2(CC1)C[S@@+]([O-])c1ccccc12)c1cccs1)S(=O)(=O)c1ccccc1
|
C26645363_decoy
|
MK14
|
Decoy
| 0
| -8.65638
| -4.59
| -2.25
| -4.534842
| 192,784
|
C[C@H]1[C@@H]2[C@@H](O)[C@H]([C@H](C)C(=O)NCc3ccc(F)cc3)CC[C@@]2(C)CC[C@@H]1NC(=O)C1CCCCC1
|
C20466539_decoy
|
MK14
|
Decoy
| 0
| -9.53909
| -4.74
| -1.37
| -4.119844
| 177,250
|
CCCCCC(=O)N(c1ccccc1Cl)[C@@H](C(=O)NC1CCCCC1)c1c(OC)ccc2ccccc12
|
C36547996_decoy
|
MK14
|
Decoy
| 0
| -6.33424
| -4.86
| -3.46
| -3.406667
| 175,751
|
N#Cc1c(/N=C2\C(=O)N(C[NH+]3CCCCCC3)c3ccc(Br)cc32)sc2c1CCCC2
|
C03196064_decoy
|
MK14
|
Decoy
| 0
| -8.1118
| -4.83
| -4.17
| -3.394831
| 172,532
|
C[C@H]1N[C@]2(C(=O)N(CC(=O)N3CCc4ccccc43)c3ccccc32)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]21
|
C15320688_decoy
|
MK14
|
Decoy
| 0
| -6.29034
| -6.24
| -2.75
| -4.440186
| 189,219
|
CC[C@@H]([NH3+])[C@H](c1ccc(Br)cc1)[NH+](CC(N)=O)CC(C)C
|
C42955596_decoy
|
CXCR4
|
Decoy
| 0
| -8.09964
| -6.76
| -2.46
| -8.739432
| 83,295
|
CCCn1c(N2CC[NH+](CC)CC2)c(/C=C2/SC(=S)N(C3CCCCC3)C2=O)c(C)c(C#N)c1=O
|
C33812562_decoy
|
MK14
|
Decoy
| 0
| -6.9414
| -6.71
| -3.05
| -5.464212
| 192,797
|
Cc1n[nH]c2cnc(-c3cncc(OC[C@@H]([NH3+])Cc4ccc(F)c(F)c4F)c3)cc12
|
C45290259_decoy
|
CXCR4
|
Decoy
| 0
| -8.30492
| -7.36
| -1.26
| -6.534047
| 84,269
|
CONC(=O)c1ccc(C)c(Nc2nc(N(C)CC(C)(C)C)nc(N3CCCN(C)CC3)n2)c1
|
CHEMBL225088_active
|
MK14
|
Active
| 1
| -7.35579
| -5.41
| -2.56
| -4.403175
| 157,664
|
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