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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
⌀ |
|---|---|---|---|---|---|---|---|---|---|
COc1cc(/C=N/NC(=O)COc2ccc(-c3ccccc3)cc2Br)cc(OC)c1OC
|
C40841284_decoy
|
MK14
|
Decoy
| 0
| -8.6167
| -3.6
| -2.34
| -3.675653
| 166,356
|
COc1c(Cl)cc(C(=O)N2C[C@@H](C(=O)NCCc3ccc(C)cc3C)C3(CC[NH2+]CC3)C2)cc1Cl
|
C39667156_decoy
|
MK14
|
Decoy
| 0
| -8.48503
| -5.92
| -3.4
| -4.217407
| 176,846
|
C[C@@H]1COCCN1CN1C(=O)N[C@](C)(c2ccc3ccccc3c2)C1=O
|
C46477944_decoy
|
MK14
|
Decoy
| 0
| -5.65594
| -5.26
| -1.39
| -2.866437
| 171,301
|
Cc1c(C(N)=O)cc(-c2cc(-c3ccc(Cl)cc3Cl)no2)n1[C@H](C)CCC(C)C
|
C43224242_decoy
|
MK14
|
Decoy
| 0
| -9.66749
| -4.85
| -1.3
| -4.563192
| 178,212
|
Cc1ccc(NS(=O)(=O)N2CCCCCC2)c(Br)c1
|
C21507612_decoy
|
MK14
|
Decoy
| 0
| -6.99214
| -6.05
| -1.39
| -3.659735
| 171,689
|
CC[C@@H](c1nnnn1CCOC)[NH+](CCc1ccc(OC)c(OC)c1)Cc1cc2c(C)ccc(C)c2[nH]c1=O
|
C13065297_decoy
|
MK14
|
Decoy
| 0
| -6.93381
| -4.79
| -4.86
| -3.713473
| 164,897
|
O=C(/C=C/c1ccc(N2N=C(c3ccccc3)C[C@@H]2c2ccccc2)cc1)c1cccc2ccccc12
|
C08926081_decoy
|
MK14
|
Decoy
| 0
| -7.31605
| -6.27
| -2.6
| -3.756137
| 184,575
|
C[C@@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)N(c2ccccc2)[C@H]2CCS(=O)(=O)C2)C1=O
|
C09741925_decoy
|
MK14
|
Decoy
| 0
| -5.7791
| -5.33
| -1.54
| -3.173144
| 163,877
|
CCCCn1c(N)c(N(CCOC)C(=O)COC(=O)[C@@H](C)Oc2ccc(Cl)cc2)c(=O)[nH]c1=O
|
C12902416_decoy
|
MK14
|
Decoy
| 0
| -6.84431
| -5.09
| -3.81
| -3.765189
| 166,450
|
CCCc1n[nH]c2c1[C@H](c1cccc(OC)c1OCc1c(F)cccc1Cl)C(C#N)=C(N)O2
|
C00622920_decoy
|
MK14
|
Decoy
| 0
| -5.98347
| -4.29
| -1.91
| -3.067308
| 166,575
|
CCCn1c(C)c(N)c(=O)n1-c1ccc(C)c(Cl)c1
|
C48611174_decoy
|
MK14
|
Decoy
| 0
| -7.25861
| -6.56
| -0.17
| -8.508993
| 176,507
|
C=C[C@](C)(O)C[NH+](Cc1ccccc1)Cc1nc2sc3c(c2c(=O)[nH]1)CCCCC3
|
C40408613_decoy
|
MK14
|
Decoy
| 0
| -9.54268
| -5.62
| -2.41
| -5.498525
| 171,049
|
C#Cc1cccc(N(CC(=O)NC)C(=O)COc2cc(C)ccc2C)c1
|
C63830107_decoy
|
CXCR4
|
Decoy
| 0
| -7.12514
| -8.16
| -3.82
| -8.014868
| 84,427
|
S[C@H]1NN[C@@H]([C@@H]2C=C(c3ccco3)N=N2)N1c1ccc2c(c1)OCO2
|
C38782846_decoy
|
WEE1
|
Decoy
| 0
| -9.41879
| -8.67
| -3.44
| -7.419677
| 112,372
|
CCc1ccc2[nH]c(=O)c(C[NH+](Cc3ccc(C)cc3)Cc3nnnn3C(C)(C)CC)cc2c1
|
C13033290_decoy
|
MK14
|
Decoy
| 0
| -6.45689
| -5.05
| -2.54
| -3.447535
| 163,834
|
C[NH+](C)CC(C)(C)C[NH2+]C[C@H](O)COc1cccc(Br)c1
|
C37847747_decoy
|
CXCR4
|
Decoy
| 0
| -8.65374
| -6.25
| -2.39
| -7.884691
| 83,138
|
Nc1nc2ccc(F)c(F)c2n1-c1ccc(Br)cc1
|
C53169794_decoy
|
WEE1
|
Decoy
| 0
| -7.43232
| -8.5
| 0.44
| -7.515586
| 114,745
|
CN(C)c1ccc(/C=C2/N=C(c3ccccc3)N(c3nc4cc(Sc5ccccc5)ccc4[nH]3)C2=O)cc1
|
C15221503_decoy
|
MK14
|
Decoy
| 0
| -9.70145
| -5.58
| -2.96
| -5.390569
| 172,933
|
N#C[C@H](Nc1ccc(N[C@@H](C#N)c2cccs2)cc1)c1cccs1
|
C06565635_decoy
|
MK14
|
Decoy
| 0
| -9.04226
| -5.18
| -2.2
| -4.269235
| 178,076
|
Nn1c(N/N=C/c2cc(Cl)cc(Cl)c2[O-])nnc1SCc1cccc(Br)c1
|
C21318543_decoy
|
MK14
|
Decoy
| 0
| -7.81114
| -5.23
| -2.88
| -3.274227
| 186,532
|
COC(=O)C1=C(CS(=O)(=O)c2cc(C)ccc2C)NC(=O)N[C@H]1c1ccccc1
|
C20848911_decoy
|
MK14
|
Decoy
| 0
| -6.15089
| -4.61
| -3.28
| -3.248919
| 175,888
|
CCOC(=O)c1c(NC(=O)CSc2nncn2-c2ccccc2)sc2c1CC(C)(C)[NH2+]C2(C)C
|
C03618389_decoy
|
WEE1
|
Decoy
| 0
| -9.68233
| -8.15
| -0.85
| -11.134078
| 111,757
|
Cc1cccc(S(=O)(=O)N[C@@H](CC2=c3ccccc3=[NH+]C2)C(=O)O[C@@H](C)C(=O)c2ccc(F)cc2)c1
|
C63187684_decoy
|
MK14
|
Decoy
| 0
| -6.59
| -5.42
| -2.27
| -3.652782
| 162,419
|
Cc1cc(F)ccc1NC(=O)CN1C(=O)C(C)(C)c2cc(S(=O)(=O)N3CCC[C@@H](C)C3)ccc21
|
C45913435_decoy
|
MK14
|
Decoy
| 0
| -9.61269
| -9.41
| -2.23
| -8.575449
| 177,570
|
COc1ccc(N2C(=O)c3oc4ccccc4c(=O)c3[C@H]2c2ccc(O)c(OC)c2)cc1
|
C39872144_decoy
|
MK14
|
Decoy
| 0
| -5.3372
| -5.33
| -3.01
| -3.075201
| 175,055
|
CCCOC(=O)c1c(NC(=O)c2c(F)c(F)c(F)c(F)c2F)sc2c1CC[C@H](C)C2
|
C02737028_decoy
|
MK14
|
Decoy
| 0
| -8.94778
| -8.24
| -3.08
| -8.211401
| 185,646
|
N#CC1=C(N)Oc2cc(OC(=O)c3sc4ccccc4c3Cl)ccc2[C@H]1c1ccc(F)cc1
|
C38688015_decoy
|
MK14
|
Decoy
| 0
| -9.31946
| -6.18
| -4.74
| -5.235921
| 175,111
|
COc1ccc(C[C@@H]2CCCN2C(=O)Nc2ccccc2SCC(N)=O)cc1
|
C47516658_decoy
|
MK14
|
Decoy
| 0
| -8.32915
| -6.17
| -2.78
| -5.447977
| 159,658
|
Cc1ccc([N-]S(=O)(=O)c2ccc3c(c2)NC(=O)[C@@H](C(=O)N2CCCC2)S3)cc1F
|
C65021468_decoy
|
WEE1
|
Decoy
| 0
| -8.0974
| -5.63
| -3.45
| -4.643449
| 112,852
|
CCC[NH+]1CCC(N2CC[C@@]3(CCC[NH+](Cc4cccc(F)c4F)C3)C2)CC1
|
C20210131_decoy
|
CXCR4
|
Decoy
| 0
| -9.26755
| -8.18
| -0.99
| -9.050165
| 85,544
|
CCC[NH+]1CCN([C@H](c2cc3cc(C)cc(C)c3[nH]c2=O)c2nnnn2C2CCCCC2)CC1
|
C19503415_decoy
|
MK14
|
Decoy
| 0
| -7.03047
| -5.5
| -2.31
| -4.667708
| 182,699
|
COc1ccc(-c2nnc(SCC(=O)N/N=C/c3ccccc3OCC(=O)[O-])n2-c2ccc(Cl)cc2)cc1
|
C01898232_decoy
|
MK14
|
Decoy
| 0
| -7.12456
| -7.05
| -3.01
| -5.276975
| 186,118
|
COc1ccc2[nH]c3c(c2c1)CC[NH2+][C@H]3c1ccc(OC)c(Cn2nc(C)c(Br)c2C)c1
|
C02119028_decoy
|
MK14
|
Decoy
| 0
| -7.15075
| -4.71
| -3.71
| -3.397559
| 170,673
|
CCCNC(=O)[C@H](C)NC(=O)NC[C@@H](c1cccs1)c1c[nH]c2ccccc12
|
C47469727_decoy
|
MK14
|
Decoy
| 0
| -8.47426
| -6.92
| -4.5
| -7.053316
| 159,565
|
COc1cc([C@H]2c3c(-c4c(C)cc(C)cc4O)n[nH]c3C(=O)N2CCCO)cc(Br)c1O
|
C38705368_decoy
|
MK14
|
Decoy
| 0
| -7.67819
| -4.76
| -1.57
| -3.551489
| 191,963
|
CC[NH+](CC)c1ccc(N2/C(=N/C(=O)CCC(=O)[O-])S[C@H]3CS(=O)(=O)C[C@@H]32)c(C)c1
|
C32508482_decoy
|
MK14
|
Decoy
| 0
| -7.10989
| -4.77
| -2.54
| -3.694398
| 193,065
|
C=CCN(C)C(=O)[C@@H](C)[C@H]1CC[C@]2(C)Cc3sc(NC(=O)c4ccc5c(c4)OCO5)nc3[C@@H](C)[C@@H]2[C@H]1O
|
C04222050_decoy
|
WEE1
|
Decoy
| 0
| -9.42117
| -9.61
| -2.28
| -7.900925
| 115,056
|
Cc1c(NC(=O)/C=C/c2ccc3c(c2)CCCN3C)cccc1S(N)(=O)=O
|
C61411081_decoy
|
MK14
|
Decoy
| 0
| -9.40765
| -5.55
| -1.34
| -4.191574
| 158,459
|
Cc1ccc(C2=[NH+][C@@H](c3nnc(SCC(=O)NCCC4[NH+]=c5ccccc5=[NH+]4)n3C)ON2)cc1
|
C65100000_decoy
|
CXCR4
|
Decoy
| 0
| -7.66893
| -9.55
| -2.88
| -3.982547
| 82,730
|
Cc1ccc(CCNC(=O)[C@@H]2CN(C(=O)c3ccc(C)c(C)c3)CC23CC[NH2+]CC3)c(C)c1
|
C39667112_decoy
|
WEE1
|
Decoy
| 0
| -8.61837
| -10.12
| -3.09
| -10.107387
| 114,536
|
C/C(=N\NC(=O)COc1ccc(Cl)c(C)c1)c1ccc(Br)s1
|
C01234638_decoy
|
MK14
|
Decoy
| 0
| -8.7689
| -4.4
| -1.02
| -4.315872
| 185,528
|
O=C(c1nc2ccccn2c1C[NH2+]CC[C@@H]1CCC[NH+]2CCCC[C@@H]12)N1CCCC1
|
C43608020_decoy
|
MK14
|
Decoy
| 0
| -6.43483
| -5.4
| -4.27
| -3.232436
| 168,141
|
CCCCNC(=O)N(CC[NH+]1CCN(C(=O)Nc2ccccc2F)CC1)CC1=CC[C@H]2C[C@@H]1C2(C)C
|
C34997529_decoy
|
MK14
|
Decoy
| 0
| -9.01724
| -5.51
| -4.44
| -4.372265
| 188,294
|
O=C(/N=C(/NCCC1=c2ccccc2=[NH+]C1)Nc1ccc(F)cc1)c1ccc2c(c1)OCO2
|
C65329852_decoy
|
MK14
|
Decoy
| 0
| -7.86708
| -5.15
| -1.74
| -3.930327
| 190,268
|
C=CCOc1ccc(C[NH2+][C@@H](C)C23CC4CC(CC(C4)C2)C3)cc1OC
|
C08497313_decoy
|
MK14
|
Decoy
| 0
| -7.73673
| -5.17
| -4.93
| -2.974521
| 165,630
|
[NH3+][C@@H](CC(=O)[O-])[C@@H](C(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(C(F)(F)F)cc1
|
C21302362_decoy
|
MK14
|
Decoy
| 0
| -7.05131
| -3.95
| -1.73
| -3.370699
| 178,592
|
CCOC(=O)c1c(NC(=O)c2cccc([N+](=O)[O-])c2C)sc2c1CC[NH+](C(C)C)C2
|
C36629307_decoy
|
MK14
|
Decoy
| 0
| -6.678
| -4.5
| -1.4
| -4.360394
| 183,448
|
Cc1ccc(S(=O)(=O)/N=C2\N=c3ccccc3=[NH+][C@H]2Nc2ccc(F)c(Cl)c2)cc1C
|
C38965712_decoy
|
MK14
|
Decoy
| 0
| -6.75513
| -5.88
| -2.27
| -3.43278
| 170,462
|
CC(C)NC(=O)[C@@H]1C[C@@H]([NH2+]C2C3CC4CC(C3)CC2C4)CN1Cc1ccc(Cl)cc1
|
C19852958_decoy
|
MK14
|
Decoy
| 0
| -7.63671
| -5.68
| -1.75
| -4.652487
| 168,737
|
O=C(/C=C/c1cc(Br)ccc1OC(F)F)Nc1nc(-c2ccc(Cl)s2)cs1
|
C03454361_decoy
|
MK14
|
Decoy
| 0
| -8.65137
| -6.4
| -1.65
| -4.329046
| 179,481
|
Cc1ccc(NC(=O)N(Cc2cc(=O)[nH]c3ccccc23)CC(C)C)cc1F
|
C41076950_decoy
|
MK14
|
Decoy
| 0
| -7.83356
| -4.54
| -2.3
| -3.668471
| 178,007
|
CCn1c(=O)n(Cc2ccc(Cl)cc2)c(=O)c2c3c(sc21)CC(C)=C3C
|
C37641219_decoy
|
MK14
|
Decoy
| 0
| -6.53063
| -4.84
| -1.64
| -2.782335
| 179,402
|
Cc1c/c(=N\C(=O)C(=O)NC[C@H](c2ccc3c(c2)CCCN3C)[NH+]2CCCC2)c2ccccc2[nH]1
|
C56939983_decoy
|
MK14
|
Decoy
| 0
| -7.46773
| -5.87
| -3.35
| -4.932742
| 168,302
|
CSc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Cl)cc2Cl)c2ccc(C)cc2)cc1
|
C01202291_decoy
|
MK14
|
Decoy
| 0
| -6.59341
| -4.84
| -3.02
| -4.01858
| 179,424
|
Cc1ccc([C@H](O)c2cc3c(cc2Cl)OCCO3)c(C)c1
|
C40259925_decoy
|
MK14
|
Decoy
| 0
| -7.77057
| -8.35
| -2.14
| -7.053214
| 158,755
|
Cc1cc2oc(=O)c(CC(=O)NC[C@H](O)c3ccccc3)c(C)c2c2occ(C(C)(C)C)c12
|
C09429154_decoy
|
MK14
|
Decoy
| 0
| -6.17362
| -6.55
| -1.95
| -3.674748
| 182,579
|
CCOC(=O)N1CCC([NH2+]Cc2cc3ccc(F)cc3n(CC(C)C)c2=O)CC1
|
C23339270_decoy
|
CXCR4
|
Decoy
| 0
| -9.83108
| -8.01
| -1.33
| -11.988846
| 84,108
|
O=C1NC(=O)C(c2cn(CCCO)c3ncccc23)=C1c1ncc(C(F)(F)F)cc1Cl
|
C26962612_decoy
|
MK14
|
Decoy
| 0
| -5.12178
| -5.13
| -1.57
| -2.98918
| 179,247
|
CN(C(=O)[C@H]1CCCN1C(=O)OCc1ccccc1)[C@@H](C(=O)NC1CCCCC1)c1ccc(Cl)cc1
|
C36523819_decoy
|
MK14
|
Decoy
| 0
| -7.18879
| -4.55
| -4.37
| -3.481297
| 180,353
|
CC(=O)N[C@@H](CC1=c2ccccc2=[NH+]C1)C(=O)OC[C@H]1CC(=O)N2C3=C(CCCC3)S[C@@H]2N1
|
C63731551_decoy
|
MK14
|
Decoy
| 0
| -6.91574
| -7.86
| -2.16
| -4.490476
| 168,314
|
Cc1ccccc1[C@@H]([NH2+]C1CCN(c2ccc(NC(=O)c3ccccc3F)cc2)CC1)c1ccncc1
|
C12152624_decoy
|
WEE1
|
Decoy
| 0
| -8.80876
| -7.1
| -2.57
| -7.023982
| 113,765
|
CCNC(=O)c1c(NC(=O)c2cc3cc(C)ccc3o2)sc2c1CCCC2
|
C41307973_decoy
|
WEE1
|
Decoy
| 0
| -9.48585
| -8.56
| -0.8
| -8.756171
| 116,688
|
CCN1C(=O)[C@](C)(C(=O)Nc2c(C(=O)c3ccc(OC)cc3)oc3ccccc23)Oc2ccccc21
|
C40797335_decoy
|
MK14
|
Decoy
| 0
| -6.46722
| -6.05
| -3.77
| -4.461584
| 168,267
|
Cc1ccc([C@@H](C(=O)NC[C@H]2CCCO2)N(Cc2ccccc2Cl)C(=O)Cn2nnc3ccccc32)o1
|
C12482357_decoy
|
MK14
|
Decoy
| 0
| -7.3306
| -6
| -2.69
| -5.37578
| 170,132
|
Cc1cccn2c(=O)c(/C=C3/SC(=S)N([C@H](C)c4ccccc4)C3=O)c(NCCO)nc12
|
C02678607_decoy
|
MK14
|
Decoy
| 0
| -2.77789
| -5.01
| -3.78
| -2.126759
| 179,246
|
S=C(NC[C@H]1C[C@@H]2CC[NH+]1C[C@@H]2C[NH+]1CCC(Cc2ccccc2)CC1)Nc1ccccc1
|
C08623254_decoy
|
MK14
|
Decoy
| 0
| -9.57067
| -3.53
| -3.18
| -4.018261
| 167,023
|
CC[NH+](CC)[C@@H](CNC(=O)CCn1cnc2sc3c(c2c1=O)CCCC3)c1cccc(OC)c1
|
C21071936_decoy
|
MK14
|
Decoy
| 0
| -9.8141
| -5.25
| -2.64
| -4.808382
| 188,597
|
CCCC[C@H](CC)C(=O)N(CCOC)CC(=O)N1CCc2sccc2[C@@H]1c1ccc(Cl)cc1Cl
|
C16528803_decoy
|
MK14
|
Decoy
| 0
| -7.41885
| -4.5
| -4.95
| -4.734397
| 174,236
|
O=C(N[C@@H]1CCCCNC1=O)c1cn2c(n1)CC[C@@H](c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2
|
C34899120_decoy
|
WEE1
|
Decoy
| 0
| -8.58314
| -8.41
| -3.92
| -7.718112
| 115,231
|
COc1ccc(C(O)(c2ccc(OC)cc2)c2ccc(C[NH+](Cc3cccc(OC)c3OC)C3CC3)o2)cc1
|
C35745185_decoy
|
MK14
|
Decoy
| 0
| -6.50641
| -5.91
| -4.25
| -3.854524
| 161,443
|
COc1ccc(C#CC(C)(C)O)cc1-c1[nH]nc2nc(Nc3ccc(F)cc3F)cnc12
|
CHEMBL370156_active
|
MK14
|
Active
| 1
| -8.15324
| -8.16
| -0.03
| -4.394945
| 157,432
|
CC(C)COc1ccccc1-c1cc(COc2ccccc2N)n[nH]1
|
C66140148_decoy
|
MK14
|
Decoy
| 0
| -7.48948
| -8
| -0.91
| -7.768365
| 186,319
|
COc1ccc(C=C2C(=O)OC(c3ccccc3)OC2=O)cc1I
|
C59337083_decoy
|
MK14
|
Decoy
| 0
| -7.75478
| -4.93
| -0.34
| -3.321095
| 185,068
|
O=C(C[NH+]1CCCNCC1)NC1CCC(C(F)(F)F)CC1
|
C61271211_decoy
|
MK14
|
Decoy
| 0
| -6.16151
| -4.19
| -0.91
| -3.032397
| 158,866
|
O=C(NC[C@@H]1COc2ccccc2C1)Nc1ccc(OC(F)F)c(F)c1
|
C47714103_decoy
|
MK14
|
Decoy
| 0
| -7.15115
| -5.36
| -2.63
| -4.147982
| 178,306
|
CCOc1c(Br)cc(C[NH2+]C[C@@H](C(C)C)N(C)C)cc1Br
|
C35258487_decoy
|
MK14
|
Decoy
| 0
| -9.15979
| -3.12
| -4.86
| -3.569797
| 164,436
|
C[C@@H](Oc1ccc2ccccc2c1)C(=O)NNC(=S)NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
|
C14031729_decoy
|
MK14
|
Decoy
| 0
| -8.78486
| -6.4
| -1.77
| -5.236891
| 191,317
|
Nc1ccc(F)c(F)c1N1CC[C@H](N2CCOCC2)C1
|
C62976191_decoy
|
MK14
|
Decoy
| 0
| -7.40209
| -4.27
| -1.16
| -3.576968
| 158,969
|
C[C@H]1C[C@H](Nc2ccccc2)c2ccccc2N1C(=O)COc1ccccc1Cl
|
C02885679_decoy
|
MK14
|
Decoy
| 0
| -8.53487
| -6.34
| -3.89
| -5.06452
| 185,475
|
C[C@@H](NC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)c1cccc(Br)c1
|
C30465352_decoy
|
MK14
|
Decoy
| 0
| -8.3187
| -4.63
| -1.57
| -3.781607
| 172,218
|
Cc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)Nc2nc(-c3ccc(-c4ccccc4)cc3)cs2)cc1
|
C08869224_decoy
|
WEE1
|
Decoy
| 0
| -10.2309
| -9.61
| -3.99
| -12.607339
| 114,855
|
CC1(C)CC(=O)C2=C(C1)N(c1ccccc1C(F)(F)F)C(N)=C(C#N)[C@H]2c1cccc([N+](=O)[O-])c1
|
C00713530_decoy
|
WEE1
|
Decoy
| 0
| -7.50077
| -5.51
| -2.98
| -4.335015
| 113,155
|
COC(=O)c1ccc(Cl)c(-n2c(C)cc(/C=C(/C#N)C(=O)NCCc3c[nH]c4ccccc34)c2C)c1
|
C59105069_decoy
|
MK14
|
Decoy
| 0
| -6.4381
| -5.54
| -2.35
| -3.658276
| 176,115
|
CC(C)(C)c1ccc(OCC[NH2+]C[C@@H](O)Cn2c3ccccc3c3ccccc32)cc1
|
C05840752_decoy
|
MK14
|
Decoy
| 0
| -7.50876
| -3.93
| -2.01
| -4.115202
| 164,723
|
COc1ccc2c(c1OC)C(=O)O[C@@H]2Nc1cc(Cl)ccc1O
|
C05375276_decoy
|
MK14
|
Decoy
| 0
| -7.88099
| -7.05
| -1.29
| -7.03693
| 193,577
|
C[NH+]1CCC(=NNc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCC(c3ccccc3)CC2)CC1
|
C59489996_decoy
|
MK14
|
Decoy
| 0
| -5.61304
| -5.87
| -1.06
| -3.17549
| 163,304
|
O=C1C[C@@H](c2noc(Cc3c[nH]c4ccccc34)n2)CN1c1ccc(Cl)cc1F
|
C44422607_decoy
|
MK14
|
Decoy
| 0
| -6.83677
| -6.02
| -3
| -3.458007
| 174,613
|
COc1cccc(CNc2ccc([N+](=O)[O-])c3cnccc23)c1O
|
C66812768_decoy
|
MK14
|
Decoy
| 0
| -6.13737
| -0.52
| -3.9
| -1.629703
| 182,319
|
CCOc1cc(/C=N/Nc2c3ccccc3nc3ccccc23)ccc1O
|
C39557517_decoy
|
MK14
|
Decoy
| 0
| -6.82662
| -6.62
| -1.88
| -4.57053
| 186,450
|
N#Cc1cc2cc3c(cc2nc1NCCCNC(=S)NC[C@@H]1CCCO1)OCO3
|
C35311302_decoy
|
MK14
|
Decoy
| 0
| -7.46706
| -6.99
| -2.58
| -4.525864
| 192,042
|
CC[C@@H](Nc1ccc(S(=O)(=O)Nc2ccccc2C(=O)[O-])cc1[N+](=O)[O-])c1ccc(OC)cc1
|
C13212664_decoy
|
MK14
|
Decoy
| 0
| -5.35633
| -6.85
| -1.59
| -4.477299
| 186,530
|
Cc1cc(C)c(S(=O)(=O)NC[C@@H](c2cccn2C)[NH+](C)C)c(C)c1
|
C11897885_decoy
|
CXCR4
|
Decoy
| 0
| -7.12309
| -8.16
| -1.25
| -9.003699
| 82,883
|
C[C@@H]1CCCC[C@]12NC(=O)N(CC(=O)OCC(=O)Nc1ccc([N+](=O)[O-])cc1Br)C2=O
|
C10753199_decoy
|
WEE1
|
Decoy
| 0
| -8.37488
| -8.76
| -4.01
| -11.076667
| 114,221
|
COC(=O)c1ccc(/C=N/Nc2nnc(SCCCc3ccccc3)n2N)cc1
|
C20913812_decoy
|
MK14
|
Decoy
| 0
| -8.14532
| -4.87
| -3.16
| -4.293829
| 182,938
|
CC[C@@H]([NH3+])Cc1ccc(OCC(=O)NC(C)(C)C)c(Br)c1
|
C62705072_decoy
|
CXCR4
|
Decoy
| 0
| -8.52416
| -7.61
| -2.57
| -8.866553
| 84,372
|
O=C(CSc1ncc(-c2ccccc2)[nH]1)N[C@@H]1Nc2ccccc2S1
|
C63060485_decoy
|
MK14
|
Decoy
| 0
| -7.02736
| -5.8
| -1.47
| -4.052927
| 190,511
|
CCCCCCn1c(N)c(C(=O)N[C@H](C)CCc2ccccc2)c2nc3ccccc3nc21
|
C02413871_decoy
|
MK14
|
Decoy
| 0
| -6.5228
| -5.02
| -3.26
| -3.358885
| 187,727
|
O=C(CC12CC3CC(CC(C3)C1)C2)NNC(=O)C1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1
|
C14595752_decoy
|
MK14
|
Decoy
| 0
| -8.32621
| -6.97
| -2.11
| -5.248927
| 183,929
|
COc1ccc(O[C@@H](C)CNC(=O)[C@@H]2CN(C(=O)c3ccc(Cl)cc3Cl)CC23CC[NH2+]CC3)cc1
|
C39665497_decoy
|
MK14
|
Decoy
| 0
| -8.38719
| -6.3
| -2.57
| -4.444777
| 165,600
|
N#C/C(=C\c1ccc(-c2ccc(Cl)cc2Cl)o1)C(=O)Nc1sc2c(c1C(N)=O)CCCC2
|
C39884978_decoy
|
MK14
|
Decoy
| 0
| -10.0285
| -5.4
| -3.13
| -4.310708
| 177,811
|
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