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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
⌀ |
|---|---|---|---|---|---|---|---|---|---|
[NH3+]Cc1cccc(-c2nnc3scc(-c4ccccc4)n23)c1
|
C58021201_decoy
|
MK14
|
Decoy
| 0
| -6.91603
| -4.52
| -1.81
| -3.047379
| 159,110
|
NC(=O)CCN(C(=O)COC(=O)c1cc(-c2ccc(Br)cc2)n[nH]1)c1ccc(F)cc1
|
C45556014_decoy
|
MK14
|
Decoy
| 0
| -8.08471
| -6.08
| -1.27
| -4.565932
| 186,766
|
CCOC(=O)[C@H]1CCC[NH+](Cc2c(O)cc(C)c3c2O/C(=C\c2ccc(C(=O)OC)cc2)C3=O)C1
|
C41586362_decoy
|
MK14
|
Decoy
| 0
| -5.93293
| -5.72
| -1.73
| -3.627235
| 182,713
|
COC(=O)[C@@H]1[NH+]=c2ccc(Cl)cc2=C1NC(=O)C[NH+]1CCCCCC1
|
C38600428_decoy
|
MK14
|
Decoy
| 0
| -7.29703
| -4.72
| -1.6
| -3.382848
| 167,982
|
Cc1ccc(S(=O)(=O)N(C)CC(=O)NNC(=O)Cn2c(C(F)(F)F)nc3ccccc32)cc1
|
C17406079_decoy
|
MK14
|
Decoy
| 0
| -5.1964
| -6.13
| -3.97
| -3.487446
| 182,893
|
C[C@@H]([NH3+])C(=O)N1CCOCCN(C(=O)[C@@H](C)[NH3+])CCOCC1
|
C04718918_decoy
|
CXCR4
|
Decoy
| 0
| -7.58408
| -7.24
| -1.18
| -3.298513
| 85,337
|
CC(C)[NH+](CCn1c(SCC(=O)N[C@H]2CCOc3ccccc32)nc2ccccc2c1=O)C(C)C
|
C19316631_decoy
|
MK14
|
Decoy
| 0
| -7.36081
| -4.25
| -4.54
| -3.47742
| 188,594
|
Cc1ccc(CCC2CC[NH+]([C@H](C)C(=O)NC(=O)NC3CC3)CC2)cc1
|
C29168648_decoy
|
MK14
|
Decoy
| 0
| -8.10167
| -5.07
| -1.23
| -4.025815
| 175,189
|
CCOc1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@@H](c1cc([N+](=O)[O-])ccc1O)N2
|
C20708876_decoy
|
MK14
|
Decoy
| 0
| -6.0805
| -5.08
| -1.67
| -2.706897
| 187,241
|
Cc1cc(Br)ccc1-c1ccc(C[NH2+]Cc2ccc3c(c2)OCO3)o1
|
C20875925_decoy
|
MK14
|
Decoy
| 0
| -7.59731
| -5.4
| -1.47
| -3.923874
| 187,639
|
Cc1cc(O)c(-c2c(O)ccc3ccccc23)cc1NS(=O)(=O)c1cccs1
|
C04914203_decoy
|
MK14
|
Decoy
| 0
| -7.39656
| -5.27
| -3.66
| -3.446313
| 165,525
|
C[C@H]1CCCC[C@@H]1NC(=O)NC(=O)CSc1nnnn1C(C)(C)C
|
C16290847_decoy
|
MK14
|
Decoy
| 0
| -7.22392
| -4.81
| -1.94
| -3.822156
| 182,203
|
Nc1nc(SCC(=O)NCc2ccccc2Cl)nc2sc3c(c12)CCCC3
|
C06108940_decoy
|
MK14
|
Decoy
| 0
| -10.4754
| -5.4
| -1.33
| -4.578375
| 165,532
|
Cc1nc2ccc(NC(=O)c3cccc(NS(=O)(=O)c4ccc5c(c4)OCCO5)c3)cc2s1
|
C10556879_decoy
|
WEE1
|
Decoy
| 0
| -9.76157
| -10.39
| -2.54
| -9.392135
| 114,110
|
COc1ccc(S(=O)(=O)N2CCn3cccc3[C@H]2c2ccc(Cl)cc2Cl)cc1C
|
C12361555_decoy
|
MK14
|
Decoy
| 0
| -6.4559
| -4.74
| -1.73
| -3.676935
| 170,040
|
NC(=O)[C@@H]1[C@@H]2C(=O)N(c3cc(Cl)cc(Cl)c3)C(=O)[C@@H]2[C@H]2c3ccccc3C=C[NH+]12
|
C09470114_decoy
|
MK14
|
Decoy
| 0
| -8.76785
| -8.63
| -1.2
| -8.327957
| 161,978
|
Cc1nn(CCc2nnc(Nc3ccn(Cc4ccccc4Cl)n3)s2)c(C)c1Cl
|
C02732497_decoy
|
MK14
|
Decoy
| 0
| -7.8593
| -7.57
| -4.35
| -5.207367
| 184,789
|
CN(CCCC(=O)Nc1cc(Cl)c(N)c(Cl)c1)S(=O)(=O)c1cccs1
|
C10431300_decoy
|
MK14
|
Decoy
| 0
| -10.0502
| -4.98
| -1.86
| -5.034561
| 159,631
|
CSc1ccc(Nc2nc(C)ccc2C(N)=S)cc1
|
C43396294_decoy
|
MK14
|
Decoy
| 0
| -8.91336
| -5.25
| -1.15
| -4.128192
| 172,346
|
CC1(C)CS(=O)(=O)N(c2ccc(S(=O)(=O)N3CCN(c4ccccc4F)CC3)cc2)C1=O
|
C13685826_decoy
|
MK14
|
Decoy
| 0
| -8.89168
| -6.14
| -1.87
| -4.514631
| 189,330
|
O=C1/C(=C/c2cccc(Br)c2)Oc2c1ccc(O)c2C[NH+]1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2
|
C41584770_decoy
|
MK14
|
Decoy
| 0
| -8.06342
| -5.62
| -2.58
| -3.70212
| 173,158
|
O=S(=O)(/N=C1\[NH+]=c2ccccc2=[NH+][C@H]1Nc1ccc(F)cc1)c1cccc2nsnc12
|
C38984592_decoy
|
MK14
|
Decoy
| 0
| -5.87839
| -5.09
| -3.49
| -3.006069
| 167,194
|
CC(=O)NN(c1ccccc1)[C@H]1C[C@H](C)N(c2ccccc2)N1C(C)=O
|
C04131139_decoy
|
MK14
|
Decoy
| 0
| -5.05468
| -6.79
| -2.09
| -3.486836
| 171,322
|
CCO[C@H]1Oc2c(Cl)cc(Cl)cc2C(=O)/C1=C\Nc1ccc(C(=O)[O-])c(O)c1
|
C39931864_decoy
|
MK14
|
Decoy
| 0
| -7.43053
| -5.55
| -2.78
| -3.644279
| 186,242
|
CC1([C@H]2CC[C@@H]3[C@@H]4CC[C@@H]5CC6(CC[C@]57C[C@]47C(=O)C[C@@]3(C)C2)OCCO6)OCCO1
|
C04532871_decoy
|
MK14
|
Decoy
| 0
| -8.2677
| -5.25
| -3.72
| -2.741438
| 192,124
|
CC[NH+](CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC(C)C)cc2)[C@@H]1c1ccc(C(C)(C)C)cc1
|
C09329011_decoy
|
MK14
|
Decoy
| 0
| -7.83709
| -4.35
| -2.55
| -3.576903
| 175,784
|
NC(=O)COc1ccc([C@H]2CC(=O)NC3=NC(SCc4cccc(Cl)c4)=NC(=O)[C@@H]32)cc1
|
C64774011_decoy
|
MK14
|
Decoy
| 0
| -8.63023
| -5.78
| -2.3
| -4.032575
| 163,519
|
Cc1ccc(SCC(=O)NNC(=O)NC2CCC(O)CC2)cc1
|
C42962418_decoy
|
WEE1
|
Decoy
| 0
| -8.08522
| -7.86
| -1.17
| -7.470696
| 112,480
|
COc1ccc([C@@H]2C(C(=O)Nc3ccc(C)cn3)=C(C)NC3=C2C(=O)C[C@@H](C)C3)c(OC)c1
|
C20059127_decoy
|
MK14
|
Decoy
| 0
| -6.42651
| -4.31
| -3.18
| -2.931394
| 173,993
|
CC(C)CN(C(=O)CN(C)C(=O)CCc1ccccc1Cl)c1c(N)n(CC(C)C)c(=O)[nH]c1=O
|
C32971955_decoy
|
MK14
|
Decoy
| 0
| -6.55651
| -4.8
| -6.75
| -3.40243
| 166,401
|
CCOC(=O)[C@H]1CCCN(c2[nH+]c(-c3cc4ccccc4s3)ccc2C(=O)N2CCC(C(N)=O)CC2)C1
|
C11910771_decoy
|
WEE1
|
Decoy
| 0
| -8.72607
| -9.73
| -2.86
| -7.507236
| 111,760
|
O=C(C[C@@H]1C(=O)NCC[NH+]1Cc1cccc(F)c1)NCCc1cccc(Cl)c1
|
C12093961_decoy
|
MK14
|
Decoy
| 0
| -7.97811
| -4.71
| -1.17
| -4.355013
| 169,379
|
CCc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3nc(SC(C)C)[nH]c(=O)c32)cc1
|
C33810462_decoy
|
MK14
|
Decoy
| 0
| -7.24281
| -4.63
| -3.17
| -3.302742
| 176,002
|
COc1cc(C[NH2+]C2CCCCC2)cc(Br)c1OC[C@H](O)c1ccc2c(c1)OCO2
|
C20876958_decoy
|
WEE1
|
Decoy
| 0
| -10.0164
| -8.59
| -1.71
| -8.138722
| 115,918
|
CC[C@@H](C)OC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccccc1Br
|
C01438291_decoy
|
MK14
|
Decoy
| 0
| -5.21723
| -5.06
| -1.66
| -2.931482
| 169,675
|
Cc1cc2nc(N)sc2c(C)c1NC(=O)C(C)(C)Oc1ccc(Br)cc1
|
C45890473_decoy
|
MK14
|
Decoy
| 0
| -6.27802
| -5.19
| -1.59
| -3.211171
| 177,313
|
COc1ccc(CCN2CC(=O)N3[C@@H](CC4=c5ccccc5=[NH+][C@@H]4[C@@H]3c3ccccc3OC)C2=O)cc1OC
|
C63141645_decoy
|
MK14
|
Decoy
| 0
| -6.39589
| -5.34
| -2.58
| -3.424016
| 181,464
|
CC(C)c1ccccc1NC(=O)CN1C(=O)N[C@](C)(C2CCCCC2)C1=O
|
C14197959_decoy
|
MK14
|
Decoy
| 0
| -5.70036
| -4.98
| -2.27
| -2.796757
| 161,390
|
COC(=O)C1=C(N)OC(C)=C(C(N)=O)[C@@H]1c1ccc(SC)cc1
|
C58949237_decoy
|
MK14
|
Decoy
| 0
| -4.91314
| -4.02
| -0.23
| -2.544195
| 171,653
|
CC(C)[C@H](C#N)C(=O)Nc1ccccc1I
|
C44814315_decoy
|
MK14
|
Decoy
| 0
| -7.21756
| -5.94
| -1.93
| -7.778571
| 173,459
|
COc1ccccc1[C@@H]1C(C#N)=C(N)Oc2cc(OC(=O)/C=C/c3ccc(C)cc3)ccc21
|
C38649988_decoy
|
MK14
|
Decoy
| 0
| -6.75874
| -6.32
| -1.36
| -3.749273
| 182,606
|
CC(C)(C)C(=O)[C@@H]1[C@H](C(=O)c2ccc(Cl)cc2)[C@]2(C(=O)Nc3ccccc32)[C@H]2c3ccccc3C=C[NH+]12
|
C09332392_decoy
|
MK14
|
Decoy
| 0
| -6.0081
| -5.11
| -3.4
| -2.900894
| 188,534
|
COc1ccccc1CC(=O)N(CCC1=CCCCC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
|
C12782974_decoy
|
MK14
|
Decoy
| 0
| -6.34297
| -4.85
| -4.03
| -3.362765
| 162,251
|
COc1ccc(Oc2c(C)oc3c(C[NH+](C)Cc4ccccc4)c(O)ccc3c2=O)cc1
|
C36624777_decoy
|
MK14
|
Decoy
| 0
| -6.865
| -5.84
| -0.87
| -4.555073
| 162,745
|
O=C(NC(=S)Nc1cc(Cl)c(O)c(Cl)c1)c1ccc(-c2ccccc2[N+](=O)[O-])o1
|
C14270367_decoy
|
MK14
|
Decoy
| 0
| -8.49429
| -5.54
| -2.5
| -5.326477
| 184,971
|
CCc1ccccc1NC(=O)Cn1nnc(C(=O)Nc2ccc(F)c(F)c2)c1N
|
C06999774_decoy
|
MK14
|
Decoy
| 0
| -6.70436
| -5.85
| -0.97
| -4.363996
| 163,574
|
O=C(COc1ccccc1[N+](=O)[O-])N/N=C/c1c[nH]nc1-c1ccccc1
|
C00711109_decoy
|
MK14
|
Decoy
| 0
| -6.43598
| -6.13
| -0.67
| -4.440366
| 191,579
|
C[C@@H](NC(=O)C(C)(C)C)C(=O)Nc1ccc(C(=O)[O-])s1
|
C35425609_decoy
|
WEE1
|
Decoy
| 0
| -7.33542
| -6.93
| -2.48
| -6.86135
| 112,509
|
CC(C)(C)c1ccc(C(=O)N[C@@H]2N=N[C@@H](Cc3c[nH]c4ccccc34)S2)cc1
|
C38669661_decoy
|
MK14
|
Decoy
| 0
| -8.28407
| -5.01
| -1.98
| -3.934477
| 186,848
|
CSc1nc2c(c(=O)n1[C@H]1CCOC(C)(C)C1)C1(CCCCC1)Cc1ccccc1-2
|
C02054765_decoy
|
MK14
|
Decoy
| 0
| -7.54916
| -5.16
| -3.8
| -2.926244
| 172,274
|
COc1ccc([C@@H](Oc2cccc(C#N)c2)[C@H](C)[NH3+])cc1
|
C42963286_decoy
|
CXCR4
|
Decoy
| 0
| -7.21822
| -8.5
| -2.1
| -3.855869
| 85,409
|
CCn1c(=O)n(CC)c2cc(-c3c(-c4ccc(F)cc4)ncn3C3CCNCC3)ccc21
|
CHEMBL355790_active
|
MK14
|
Active
| 1
| -6.66266
| -5.28
| -1.34
| -3.370196
| 157,757
|
O=C(C[NH2+][C@H]1C[NH+]2CCC1CC2)Nc1cccc(Br)c1
|
C20070888_decoy
|
CXCR4
|
Decoy
| 0
| -9.00358
| -7.31
| -0.72
| -7.780848
| 83,690
|
COc1ccc2c(c1)=[NH+][C@@H](/C(C#N)=C\c1ccc(OCc3ccc(C(=O)[O-])cc3)c(OC)c1)[NH+]=2
|
C39969393_decoy
|
MK14
|
Decoy
| 0
| -7.7818
| -4.96
| -2.15
| -4.565364
| 163,299
|
O=C(Nc1nnc(-c2ccc3c(c2)OCO3)s1)[C@H]1CCCN1C(=O)Nc1cccc(Br)c1
|
C35729464_decoy
|
WEE1
|
Decoy
| 0
| -8.72049
| -10.46
| -2.01
| -11.778022
| 116,229
|
CCC(C)(C)NC(=O)COc1c(Br)cccc1C[C@@H](C)[NH3+]
|
C49282311_decoy
|
CXCR4
|
Decoy
| 0
| -7.84831
| -7.51
| -5.18
| -4.627485
| 84,572
|
O=C1[NH+]=c2ccccc2=C[C@@H]1C[NH+]1CCC[C@H]([C@@H]2Nc3ccccc3O2)C1
|
C65452931_decoy
|
MK14
|
Decoy
| 0
| -7.03277
| -5.65
| -0.96
| -3.34419
| 168,013
|
C[C@@H]1CCc2sc(-c3nnc(SCC(=O)Nc4sc5c(c4C(N)=O)CCC5)o3)cc2C1
|
C12864958_decoy
|
WEE1
|
Decoy
| 0
| -11.2289
| -9.37
| -5.2
| -9.146292
| 111,315
|
O=C([C@@H]1S[C@@H]2C(=CC=C[C@@H]2[N+](=O)[O-])[C@@H]1Cl)N(CC1=CC=C[C@H]2N=CC=C12)CC1=CC=C[C@H]2N=CC=C12
|
C38777335_decoy
|
MK14
|
Decoy
| 0
| -7.75122
| -4.91
| -2.27
| -3.705696
| 189,254
|
CN(C)/N=C/C=C1\CCC/C(=C\c2cccs2)C1=O
|
C06343596_decoy
|
MK14
|
Decoy
| 0
| -7.32759
| -4.15
| -0.84
| -3.324101
| 171,379
|
Nn1c(SCc2nc3ccsc3c(=O)[nH]2)nnc1-c1ccccc1F
|
C05173614_decoy
|
MK14
|
Decoy
| 0
| -7.59409
| -5.21
| -1.17
| -3.81993
| 166,476
|
O=C(CCNS(=O)(=O)c1ccc2c(c1)CCCC2)NCCC1=c2ccccc2=[NH+]C1
|
C63732978_decoy
|
MK14
|
Decoy
| 0
| -8.87051
| -7.06
| -3.8
| -5.200983
| 190,318
|
CC1=NN(C(=O)c2sc3ccccc3c2Cl)[C@](O)(C(F)(F)F)C1
|
C04178629_decoy
|
MK14
|
Decoy
| 0
| -8.0634
| -5.17
| -1.08
| -4.026967
| 171,677
|
Cc1ccc(Br)cc1S(=O)(=O)N1C[C@H]2CC[C@@H]([NH3+])C[C@H]2C1
|
C36267160_decoy
|
MK14
|
Decoy
| 0
| -7.54082
| -4.54
| -2.02
| -3.009341
| 168,084
|
Cc1ccc(N2C(=O)[C@@H]3Sc4c(sc(=O)n4CC(=O)Nc4ccc(O)cc4)C(C)(C)[C@H]3C2=O)cc1
|
C15087694_decoy
|
WEE1
|
Decoy
| 0
| -10.1738
| -8.71
| -3.43
| -8.81254
| 115,053
|
CCCCOc1ccc([C@@H]2CC(=O)Nc3c(-c4ccc(OC)cc4)csc32)cc1
|
C46076189_decoy
|
MK14
|
Decoy
| 0
| -8.82146
| -5.58
| -2.67
| -5.464387
| 189,659
|
O=C(CSc1ccc(S(=O)(=O)N2CCCC2)cn1)NC[C@H]1COc2ccccc2O1
|
C09056172_decoy
|
MK14
|
Decoy
| 0
| -7.36756
| -6.02
| -1.64
| -4.68695
| 193,027
|
[H]/N=c1/c(=C/c2ccc(OC(=O)c3ccc(F)cc3)cc2)c(=O)nc2s/c(=C/C(=O)N3CCCCC3)[nH]n1-2
|
C20440697_decoy
|
MK14
|
Decoy
| 0
| -7.68253
| -6.15
| -1.48
| -5.043506
| 164,070
|
CC(C)[C@H](C[NH2+]Cc1ccc(Br)s1)N1CC[NH+](C)CC1
|
C40435586_decoy
|
CXCR4
|
Decoy
| 0
| -9.21175
| -6.17
| -1.55
| -12.49933
| 85,260
|
Cc1ccc2cc(C#N)c(NCCCNC(=S)Nc3cccc(Cl)c3)nc2c1C
|
C35310894_decoy
|
MK14
|
Decoy
| 0
| -6.55377
| -5.11
| -3.3
| -3.262976
| 178,603
|
C[C@H]1CC(C)(C)C[C@]2(C1)NC(=O)N(CC(=O)Nc1nc3ccccc3[nH]1)C2=O
|
C12519886_decoy
|
MK14
|
Decoy
| 0
| -6.3007
| -5.89
| -2.45
| -3.314811
| 162,938
|
N#Cc1cc(Cl)cc(Oc2cc(OC[C@@H]3[NH+]=Nc4nc(N)ccc43)cc(F)c2Cl)c1
|
C52569826_decoy
|
MK14
|
Decoy
| 0
| -9.38326
| -5.42
| -0.3
| -5.079093
| 170,958
|
O=C1N=C(N2N=C(c3ccccc3)C[C@@H]2c2ccccc2O)/C(=N/Nc2ccccc2[N+](=O)[O-])S1
|
C36633748_decoy
|
MK14
|
Decoy
| 0
| -6.85555
| -6.54
| -3.67
| -3.723571
| 183,301
|
Nc1cc(-c2cccc(C(F)(F)F)c2)nn1-c1ccc(C(=O)NC2CCCCCC2)cc1
|
C44947451_decoy
|
WEE1
|
Decoy
| 0
| -8.64869
| -6.44
| -3.8
| -5.561509
| 113,245
|
CCOc1ccc2oc(-c3ccc(OC)c(OC)c3)c/c(=[NH+]\c3cc([N+](=O)[O-])ccc3O)c2c1
|
C28302838_decoy
|
MK14
|
Decoy
| 0
| -6.92137
| -5.19
| -2.49
| -3.370687
| 180,687
|
Cc1cc(C)c(C)c(S(=O)(=O)N2CCC(C(=O)NCC(C)(C)[NH+]3C[C@H](C)O[C@@H](C)C3)CC2)c1C
|
C09455877_decoy
|
MK14
|
Decoy
| 0
| -9.0088
| -6.94
| -4.42
| -4.212119
| 173,127
|
CN1CCN(C(=O)C2(C)COC(c3nc(-c4ccc(F)cc4)c(-c4ccnc(NCC5CC5)n4)[nH]3)OC2)CC1
|
CHEMBL70053_active
|
MK14
|
Active
| 1
| -8.18137
| -7.6
| -2.53
| -5.2886
| 157,316
|
O=C(N/N=C\c1c(Cl)cccc1Cl)C1=NNC(c2ccccc2)(c2ccccc2)C1
|
C27473022_decoy
|
MK14
|
Decoy
| 0
| -5.56394
| -5.07
| -2.54
| -2.863825
| 176,047
|
C[C@@H]1C[C@@H](C)CN(C(=O)COc2ccc3c(c2)C(=O)CC(C)(C)O3)C1
|
C00218796_decoy
|
MK14
|
Decoy
| 0
| -8.34664
| -5.37
| -2.33
| -3.780071
| 174,826
|
Cc1ccc([C@H]2C(C#N)=C(N)OC3=NN=C(c4ccc(Br)cc4)[C@H]32)o1
|
C00987204_decoy1
|
MK14
|
Decoy
| 0
| -4.81617
| -5.2
| null | -2.340101
| 175,364
|
Cc1ccc2oc(-c3ccco3)c(OCC(=O)Nc3cccc(C)c3C)c(=O)c2c1
|
C01952003_decoy
|
MK14
|
Decoy
| 0
| -6.22892
| -6.19
| -1.34
| -3.494776
| 190,881
|
O=C(Nc1ccc2ccccc2c1)/C(=C\c1ccc2c(c1)OCO2)NC(=O)c1ccc(Br)cc1
|
C28308920_decoy
|
WEE1
|
Decoy
| 0
| -9.4553
| -10.03
| -2.69
| -10.122051
| 116,818
|
[NH3+][C@H]1C[C@@H]1C(=O)Nc1cc(Cl)c(OC(F)F)c(Cl)c1
|
C50459863_decoy
|
CXCR4
|
Decoy
| 0
| -7.32836
| -7.44
| -0.27
| -12.510298
| 84,618
|
CC(C)c1ccc2c(c1)N([C@@H](C)C[NH3+])C(=O)[C@@H](c1ccccc1)O2
|
C57789434_decoy
|
MK14
|
Decoy
| 0
| -5.40972
| -4.46
| -3.08
| -2.69525
| 159,108
|
CC1(C)[C@]2(C)CC[C@@]1(C(=O)NNC(=O)c1ccc(Br)cc1)c1nc(C#N)c(C#N)nc12
|
C39846398_decoy
|
WEE1
|
Decoy
| 0
| -8.38212
| -5.05
| -3.24
| -4.394019
| 114,137
|
Cc1cc(C)c([C@H]2[C@H]3CCCC=C3C(C#N)=C(N)C2(C#N)C#N)cc1COc1ccc(F)cc1
|
C02727499_decoy
|
MK14
|
Decoy
| 0
| -5.92475
| -4.91
| -2.31
| -2.92618
| 176,037
|
COc1cc(C)c(C[NH+]2CCC([C@]3(CCC(C)C)NC(=O)NC3=O)CC2)cc1C
|
C12213907_decoy
|
MK14
|
Decoy
| 0
| -6.72853
| -4.46
| -4.98
| -3.822736
| 161,480
|
CCC[C@@H](Nc1nnc(C)c(C)c1C(N)=S)c1cccs1
|
C49547948_decoy
|
MK14
|
Decoy
| 0
| -7.77925
| -3.69
| -3.46
| -3.359953
| 184,355
|
CCCOc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccc([N+](=O)[O-])cc2)cc1
|
C21233126_decoy
|
MK14
|
Decoy
| 0
| -7.26577
| -5.79
| -1.47
| -4.047562
| 177,441
|
Cc1ccc(NC(=O)c2ccnc(NC3CCCCC3)c2)cc1-c1ccc(C(=O)NCC2CC2)cc1
|
CHEMBL477191_active
|
MK14
|
Active
| 1
| -10.467
| -5.42
| -1.81
| -6.734152
| 157,354
|
Cc1ccc(S(=O)(=O)Nc2ccccc2N2CCCCC2)c(C)c1
|
C07056732_decoy
|
MK14
|
Decoy
| 0
| -4.48393
| -4.66
| -1.63
| -2.388412
| 175,562
|
CC[C@H]1CCCC[NH+]1Cc1c(O)ccc2c(=O)c(-c3nc4ccccc4s3)c(C(C)C)oc12
|
C28121237_decoy
|
MK14
|
Decoy
| 0
| -6.84049
| -5.05
| -3.02
| -3.330384
| 187,892
|
COc1cc([C@@H]2C(C(C)=O)=C(C)Oc3cc4c(cc32)OCO4)cc(OC)c1OC
|
C01591348_decoy
|
MK14
|
Decoy
| 0
| -5.58524
| -4.5
| -2.52
| -2.882965
| 174,524
|
Clc1cccc(COc2cccc(C[NH2+]CCc3c[nH]c4ccccc34)c2)c1
|
C40738992_decoy
|
MK14
|
Decoy
| 0
| -8.63332
| -7.99
| -1.65
| -8.245521
| 166,054
|
COc1cc(C[NH2+][C@H](C(N)=O)c2ccc(F)cc2)ccc1OCc1ccccc1
|
C66938867_decoy
|
CXCR4
|
Decoy
| 0
| -7.79759
| -9.15
| -1.5
| -10.032773
| 84,382
|
CC(=O)Nc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(Br)s3)CC2)cc1
|
C17302280_decoy
|
WEE1
|
Decoy
| 0
| -9.67101
| -9.35
| -3.03
| -8.48439
| 113,325
|
CC(C)Sc1nc2ccccc2n1[C@@H]1CCCC[C@H]1O
|
C65006065_decoy
|
MK14
|
Decoy
| 0
| -6.39109
| -4.92
| -0.77
| -2.667774
| 185,865
|
C[C@@H]1[C@H](C)CCC[C@@H]1NC(=O)CN1CCN(c2ccccc2F)CC1
|
C16474381_decoy
|
MK14
|
Decoy
| 0
| -7.93937
| -5.46
| -2.34
| -4.067096
| 185,612
|
CCCCc1ccc(NC(=O)c2ccc(N3C(=O)N4CCC5=c6ccccc6=[NH+][C@@H]5[C@@]4(C)C3=O)cc2)cc1
|
C63362348_decoy
|
MK14
|
Decoy
| 0
| -6.9242
| -6.03
| -4.19
| -3.660953
| 162,511
|
CCc1ccc2c(c1)=C1N=[NH+]C(N/N=C/c3ccc(O)cc3)=N[C@@H]1[NH+]=2
|
C39769534_decoy2
|
MK14
|
Decoy
| 0
| -6.13137
| -6.7
| null | 99
| 161,253
|
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