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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
⌀ |
|---|---|---|---|---|---|---|---|---|---|
O=S(=O)(NC[C@H]1CCCO1)c1ccc(C[NH2+]C2CCCCCC2)cc1
|
C67500303_decoy
|
MK14
|
Decoy
| 0
| -8.33784
| -6.19
| -3.09
| -3.905474
| 169,670
|
CC1CCN(S(=O)(=O)c2ccc3c(c2)[C@H]2C=CC[C@@H]2[C@@H](c2c[nH]c4ccccc24)N3)CC1
|
C20720052_decoy
|
WEE1
|
Decoy
| 0
| -7.02284
| -10.28
| -3.5
| -6.025774
| 116,674
|
Cc1ccc(-n2c(=O)[nH]c3c(C(=O)Nc4ccc(Cl)cc4Cl)cn(C)c3c2=O)cc1
|
C09820836_decoy
|
MK14
|
Decoy
| 0
| -9.24796
| -8.87
| -2.1
| -7.194054
| 182,334
|
CCOc1cc(C[NH2+]CCO)cc(I)c1OCc1ccccc1
|
C02741019_decoy
|
MK14
|
Decoy
| 0
| -8.92676
| -4.51
| -2.68
| -3.455212
| 157,772
|
Cc1cc(C)c(C(N)=[NH2+])c(-n2nc(C)c(Br)c2C)n1
|
C50593411_decoy
|
MK14
|
Decoy
| 0
| -6.82781
| -4.77
| -1.78
| -2.962893
| 159,709
|
O=C1/C(=C\C2[NH+]=c3ccccc3=[NH+]2)SC(=S)N1c1cccc(F)c1
|
C39156590_decoy
|
CXCR4
|
Decoy
| 0
| -8.7185
| -7.68
| -1.05
| -6.123389
| 83,599
|
O=C(CSc1nc2sc3c(c2c(=O)[nH]1)CCCC3)c1ccccc1
|
C06594983_decoy
|
MK14
|
Decoy
| 0
| -8.39769
| -6.89
| -1.46
| -6.599402
| 175,540
|
CCOC(=O)CNC(=O)N1Cc2c(sc3c2CC[NH+](C)C3)-n2cccc2[C@H]1c1ccc(Cl)cc1
|
C35427006_decoy
|
MK14
|
Decoy
| 0
| -6.61831
| -4.66
| -0.99
| -3.250481
| 190,221
|
CC(=O)Nc1c2n(c3ccccc13)C[C@@](C)(C(=O)NC1CCCCCC1)N(Cc1ccco1)C2=O
|
C21866733_decoy
|
MK14
|
Decoy
| 0
| -6.38853
| -5.16
| -1.42
| -3.296894
| 162,993
|
CCc1ccc(/C(C)=N/NC(=O)[C@@H](NC(=O)c2ccccc2)c2n[nH]c(=O)c3ccccc23)cc1
|
C22205524_decoy
|
MK14
|
Decoy
| 0
| -6.48269
| -7.53
| -2.52
| -4.503104
| 186,794
|
CCCOc1ccc([C@H]2[NH2+][C@@](C(=O)[O-])(c3ccccc3)[C@@H]3C(=O)N(c4ccc(CC)cc4)C(=O)[C@@H]23)cc1
|
C43218801_decoy
|
MK14
|
Decoy
| 0
| -7.38765
| -4.43
| -4.22
| -3.590897
| 184,067
|
N#C/C(=C\[C@@H]1CN(Cc2ccc(F)cc2Cl)c2ccccc21)C1[NH+]=c2ccccc2=[NH+]1
|
C39934669_decoy
|
CXCR4
|
Decoy
| 0
| -10.746
| -9.29
| -3.86
| -9.901205
| 83,856
|
CC(C)NC(=O)c1coc(C[NH+](Cc2ccccc2F)[C@H](C)C(C)C)n1
|
C40401241_decoy
|
CXCR4
|
Decoy
| 0
| -7.53907
| -6.62
| -1.52
| -7.786995
| 85,967
|
CCOC(=O)C1CC[NH+](C[C@H](O)COc2ccc3c(=O)c(Oc4ccc(Cl)cc4)c(C)oc3c2)CC1
|
C12572613_decoy
|
MK14
|
Decoy
| 0
| -6.91361
| -5.28
| -2.96
| -3.830547
| 162,381
|
COc1ccccc1N1CCN(c2nc(C)c(Cc3ccc(C)cc3)c(=O)[nH]2)CC1
|
C09625937_decoy
|
MK14
|
Decoy
| 0
| -8.02638
| -5.31
| -4.65
| -3.599971
| 167,841
|
CC(C)c1ccc(OCC[C@H](C[NH3+])N2CC[NH+](C)CC2)cc1
|
C19665543_decoy
|
CXCR4
|
Decoy
| 0
| -7.71093
| -7.78
| -2.09
| -7.840285
| 82,981
|
CSc1ccccc1C[NH+]1CCC(CNS(=O)(=O)C2CCCCC2)CC1
|
C43959459_decoy
|
MK14
|
Decoy
| 0
| -9.27205
| -5.34
| -3.43
| -4.94476
| 173,501
|
CC(C)CC(=O)N1CC(=O)Nc2ccc(Cl)cc2[C@@H]1c1ccc(F)cc1
|
C02456367_decoy
|
MK14
|
Decoy
| 0
| -6.16831
| -4.75
| -2.18
| -3.51883
| 188,625
|
CCOc1ccc(OCC)c([C@H]2C(C#N)=C(N)O[C@H]3N=NC(C)=C23)c1
|
C39372509_decoy
|
MK14
|
Decoy
| 0
| -5.65267
| -5.99
| -2.41
| -3.413624
| 182,294
|
S=C1N(C[NH+]2CCCC2)N[C@@H](C2=c3ccccc3=[NH+]C2)N1C[C@@H]1CCCO1
|
C63775675_decoy
|
CXCR4
|
Decoy
| 0
| -8.32211
| -7
| -0.87
| -7.337796
| 85,872
|
Clc1ccc2c(c1)[C@@]1(C[NH+]3CCC(Nc4ncccn4)CC3)C[C@@H]2c2ccccc21
|
C00606550_decoy
|
MK14
|
Decoy
| 0
| -5.55507
| -5.68
| -1.78
| -3.198647
| 164,422
|
CCOC(=O)[C@H]1C(=O)C2=C(C[C@H]1c1cccs1)NC(=O)C[C@H]2c1cccc(Br)c1
|
C12412985_decoy
|
MK14
|
Decoy
| 0
| -7.68012
| -5.26
| -0.14
| -3.523857
| 180,285
|
Cc1ccc(NC(=O)NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(F)cc2F)c(C)c1
|
C10440979_decoy
|
WEE1
|
Decoy
| 0
| -10.1052
| -9.34
| -2.1
| -8.5931
| 115,860
|
CC[C@H](NC(=O)Nc1cc(Cl)ccc1OC)c1c(-n2cccc2)sc2c1CC[NH+](C)C2
|
C08590208_decoy
|
MK14
|
Decoy
| 0
| -7.02017
| -4.8
| -3.78
| -3.519994
| 190,245
|
CCOC(=O)Cn1nnnc1[C@H](CC)[NH+](CCc1cccc(C)c1)Cc1cc2cc(OCC)ccc2[nH]c1=O
|
C13495963_decoy
|
MK14
|
Decoy
| 0
| -6.06801
| -6.35
| -3.65
| -3.800309
| 164,900
|
CC(C)[C@@H](C(=O)NCCc1c[nH]c2ccc(Cl)cc12)N1NNc2ccccc2C1=O
|
C38773845_decoy
|
MK14
|
Decoy
| 0
| -6.82405
| -4.16
| -2
| -2.965204
| 179,789
|
CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3cccc([N+](=O)[O-])c3)C2)[C@@H]1c1ccco1
|
C17124384_decoy
|
MK14
|
Decoy
| 0
| -6.10965
| -5.07
| -2.45
| -3.223382
| 175,391
|
COC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCc2[nH]c[nH+]c2[C@H]1c1cccc(F)c1F
|
C20745541_decoy
|
WEE1
|
Decoy
| 0
| -9.37501
| -7.91
| -3.04
| -8.608681
| 115,726
|
CC(C)(C)C1CCC(OC[C@H](O)C[NH+]2CCC(CN3C(=O)c4cccc5cccc(c45)C3=O)CC2)CC1
|
C08431527_decoy
|
MK14
|
Decoy
| 0
| -8.60125
| -5.99
| -1.68
| -5.353217
| 167,273
|
CC(C)c1ccc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCc2ccccc2)cc1
|
C08606552_decoy
|
MK14
|
Decoy
| 0
| -5.57332
| -4.5
| -0.49
| -2.878621
| 176,069
|
Cc1ccc(NC(=O)NC(C)(C)C)cc1S(N)(=O)=O
|
C40214972_decoy
|
WEE1
|
Decoy
| 0
| -6.975
| -4.41
| -1.32
| -5.05573
| 115,564
|
CCOC(=O)[C@H]1CCC[NH+](Cc2c(O)c(CCC(=O)OC(C)C)cc3c(C)cc(=O)oc23)C1
|
C41586592_decoy
|
MK14
|
Decoy
| 0
| -8.27877
| -5.85
| -3.26
| -4.171392
| 183,463
|
COc1cc(/C=C2\Oc3c(C[NH+]4CCC(C)CC4)c(O)cc(C)c3C2=O)cc(OC)c1OC
|
C41512746_decoy
|
MK14
|
Decoy
| 0
| -7.7252
| -4.81
| -1.6
| -3.402857
| 161,209
|
COc1ccc(C(=O)[O-])cc1S(=O)(=O)NNC(=O)c1cc2c(s1)CC[C@H](C)C2
|
C13361287_decoy
|
WEE1
|
Decoy
| 0
| -8.72371
| -8.68
| -1.16
| -7.612853
| 113,460
|
CCOc1cc([N+](=O)[O-])cc(CNc2ccc3oc(-c4ccc(Cl)cc4Cl)nc3c2)c1O
|
C36187706_decoy
|
MK14
|
Decoy
| 0
| -9.66201
| -6.13
| -2.19
| -5.166091
| 181,119
|
O=C1CCCC2=C1C(c1ccccc1OCc1ccc([N+](=O)[O-])cc1)C1=C(CCCC1=O)N2
|
C23410334_decoy
|
MK14
|
Decoy
| 0
| -6.03192
| -5.82
| -3.09
| -3.426783
| 184,496
|
Oc1ccc2c3c1O[C@@H]1[C@@H](O)CC[C@@]4(O)[C@@H](C2)[NH+](CC2CCC2)CC[C@]314
|
C03977862_decoy
|
MK14
|
Decoy
| 0
| -7.74105
| -6.05
| -2.42
| -3.562108
| 159,688
|
CC[NH+]1CCN(c2nc3c(C)cccn3c(=O)c2/C=C2\SC(=S)N(Cc3ccccc3)C2=O)CC1
|
C08834788_decoy
|
MK14
|
Decoy
| 0
| -7.05195
| -5.89
| -3
| -3.727963
| 166,823
|
CC[C@H](C)c1ccc(NC(=O)[C@H](C)Sc2nc3cc(C(=O)[O-])ccc3c(=O)n2CCO)cc1
|
C13045851_decoy
|
MK14
|
Decoy
| 0
| -7.91869
| -5.06
| -2.22
| -4.161007
| 186,526
|
Cc1cccc(C2(O)CC[NH+](C[C@H](O)c3ccc4c(c3)C[C@H](C)N4S(C)(=O)=O)CC2)c1
|
C19234499_decoy
|
MK14
|
Decoy
| 0
| -8.50385
| -5.79
| -1.84
| -3.849318
| 161,728
|
O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1[nH]c3cc(OCCCN4CCCC4)c(O)cc3c21
|
CHEMBL271071_active
|
WEE1
|
Active
| 1
| -11.5549
| -11.82
| 0.33
| -20.024639
| 110,837
|
Cc1cc(C(C)(C)C)ccc1OC[C@H](O)C[NH+]1CCC(CC(N)=O)CC1
|
C48026444_decoy
|
CXCR4
|
Decoy
| 0
| -9.05027
| -7.74
| -1.33
| -7.822135
| 84,356
|
Cc1cccc(/C=C2/Oc3ccccc3N(CC(=O)N[C@H]3CCCC[C@H]3C)C2=O)c1
|
C04688818_decoy
|
MK14
|
Decoy
| 0
| -8.3427
| -5.37
| -1.74
| -4.783102
| 177,024
|
CCN1C(=O)C2(CCCCC2)N[C@H]1c1cc(OC)c(O)cc1Br
|
C66739268_decoy
|
MK14
|
Decoy
| 0
| -8.48518
| -4.24
| -1.31
| -3.26153
| 173,817
|
Cc1nnc(NC(=O)CSc2nnc3c4c5c(sc4nc(C(C)C)n23)C[C@H](C)CC5)s1
|
C13502555_decoy
|
MK14
|
Decoy
| 0
| -8.56954
| -5.75
| -3.75
| -4.670802
| 175,385
|
COc1ccc([C@H](C(=O)Nc2ccc3c(c2)C(C)(C)C(=O)N3)C(C)C)cc1
|
C62330489_decoy
|
MK14
|
Decoy
| 0
| -7.83275
| -4.24
| -2.41
| -3.469215
| 178,315
|
CCC(=O)Nc1ccc([C@H](C)NC(=O)[C@@H]2CCCN(C(=O)c3cccc4ccccc34)C2)cc1
|
C31827737_decoy
|
WEE1
|
Decoy
| 0
| -7.96912
| -9.99
| -4.19
| -7.32798
| 115,182
|
Cc1ccc(C)c(OC[C@H](O)C[NH2+]C[C@@H](c2ccccc2)[NH+](C)C)c1C
|
C25637822_decoy
|
CXCR4
|
Decoy
| 0
| -8.47648
| -7.43
| -2.59
| -7.495474
| 84,003
|
O=C(CS[C@H]1NN=C(C2=c3ccccc3=[NH+]C2)N1C1CC1)N1c2ccccc2CCc2ccccc21
|
C38770240_decoy
|
MK14
|
Decoy
| 0
| -6.51228
| -5.94
| -2.3
| -4.194111
| 170,544
|
CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC3CCCc4ccccc43)c2)[nH]1
|
CHEMBL494879_active
|
MK14
|
Active
| 1
| -7.81924
| -5.4
| -3.25
| -3.320668
| 157,672
|
CSc1ccc([C@H]2C(C#N)=C(N)Oc3cc(OC(=O)/C=C/c4ccc(Cl)cc4)ccc32)cc1
|
C38682205_decoy
|
MK14
|
Decoy
| 0
| -7.94552
| -6.73
| -2.84
| -5.141231
| 177,758
|
O=C([O-])C[C@H](NC(=O)[C@@H]1CN(C(=O)c2ccc(-c3ccccc3F)o2)CC12CC[NH2+]CC2)c1ccccc1
|
C39682570_decoy
|
MK14
|
Decoy
| 0
| -6.28434
| -5.63
| -3.51
| -3.403531
| 191,995
|
CCOc1ccc(-c2cc(O)c3cc/c(=[NH+]/C(=O)c4cc5cccc(OC)c5o4)cc-3o2)cc1
|
C41354388_decoy
|
MK14
|
Decoy
| 0
| -8.90474
| -5.94
| -1.36
| -5.287755
| 170,902
|
Cc1cc(C)nc(SCC(=O)N[C@H](c2ccc(C(C)C)cc2)c2cccs2)n1
|
C45755875_decoy
|
MK14
|
Decoy
| 0
| -8.46703
| -5.64
| -3.96
| -4.631305
| 189,658
|
Cc1cc(F)ccc1[C@H]1C[NH2+]CCN1C(=O)N1CCC=C[C@H]1c1cc(C(F)(F)F)cc(C(F)(F)F)c1
|
C45339203_decoy
|
WEE1
|
Decoy
| 0
| -5.57237
| -5.51
| -3.41
| -3.150326
| 116,092
|
O=C(NC[C@@H](c1ccco1)[NH+]1CCCC1)N1CCO[C@@H](c2ccccc2F)C1
|
C67036725_decoy
|
MK14
|
Decoy
| 0
| -8.10491
| -4.39
| -4.68
| -3.620369
| 161,620
|
CC[C@H](c1nnnn1C(C)(C)C)[NH+](Cc1cc2cccc(C)c2[nH]c1=O)C1CCCCC1
|
C13494586_decoy
|
MK14
|
Decoy
| 0
| -6.80025
| -4.87
| -4.42
| -3.384624
| 165,284
|
Cc1nn([C@H](C)c2ccc(C(C)C)cc2)c(N)c1Br
|
C43668535_decoy
|
WEE1
|
Decoy
| 0
| -7.85558
| -8.47
| -3.21
| -7.006033
| 114,749
|
CN1CCc2nc(SCc3ccc(Cl)cc3)c(C#N)c(-c3ccco3)c2C1
|
C40569915_decoy
|
MK14
|
Decoy
| 0
| -8.0788
| -4.24
| -1.21
| -3.32141
| 179,411
|
COc1ccc([C@@H]2C(C(=O)OC(C)(C)C)=C(C)N=C3SC=C(/C=C(\[O-])NC[C@H]4CCCO4)N32)cc1OC
|
C36061399_decoy
|
MK14
|
Decoy
| 0
| -6.98342
| -4.81
| -2.97
| -3.51256
| 186,100
|
C[C@@H]1CCC[NH+](Cc2ccccc2CNC(=O)NCc2ccc[nH+]c2N(C)C)C1
|
C48828271_decoy
|
MK14
|
Decoy
| 0
| -6.69513
| -6.69
| -3.53
| -3.994004
| 159,790
|
CC(C)c1ccc(CSc2nnc(NC(=O)[C@@H](Cl)c3ccccc3)s2)cc1
|
C35563631_decoy
|
MK14
|
Decoy
| 0
| -8.82828
| -4.87
| -0.7
| -4.427602
| 189,645
|
O=C(CC12CC3CC(CC(C3)C1)C2)NC(=S)Nc1ccc(NC(=O)c2cc3ccccc3o2)cc1
|
C08835699_decoy
|
WEE1
|
Decoy
| 0
| -11.2745
| -8.57
| -3.84
| -8.333983
| 115,360
|
CCc1ccc2oc3c(c(=O)c2c1)[C@H](c1ccc(O)c(OC)c1)N(c1nc2ccc(OC)cc2s1)C3=O
|
C40046012_decoy
|
MK14
|
Decoy
| 0
| -6.27356
| -5.4
| -2.6
| -3.402778
| 182,058
|
CC(=O)c1sc2nc(C[NH+]3CCCN(S(=O)(=O)c4ccc(C)cc4)CC3)[nH]c(=O)c2c1C
|
C09252770_decoy
|
MK14
|
Decoy
| 0
| -8.02629
| -5.71
| -1.75
| -4.874203
| 182,773
|
N#Cc1ccsc1NC(=O)COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc(F)cc1
|
C39615987_decoy
|
MK14
|
Decoy
| 0
| -6.38648
| -0.66
| -2.85
| -1.979455
| 182,005
|
CCCN(CCC)S(=O)(=O)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1ccc(O)cc1O)N2
|
C20681875_decoy
|
MK14
|
Decoy
| 0
| -7.57951
| -5.49
| -2.77
| -3.879567
| 193,294
|
CCN1C(=O)/C(=C/Nc2ccc3c(c2)CC2(C(=O)N(C)C(=O)N(C)C2=O)[C@H]2CCCN32)C(=O)NC1=S
|
C09429751_decoy
|
MK14
|
Decoy
| 0
| -8.46055
| -5.93
| -2.01
| -3.83194
| 193,195
|
CC(C)Oc1ccc([C@@H]2C(C#N)=C(N)Oc3[nH]nc(-c4ccc(OCc5ccccc5)cc4)c32)cc1
|
C09292711_decoy
|
WEE1
|
Decoy
| 0
| -7.75141
| -6.21
| -1.82
| -5.300418
| 114,296
|
Cc1noc(C)c1C(=O)N1C[C@H](C(=O)NC2CCN(C(=O)CC(C)C)CC2)C2(CC[NH2+]CC2)C1
|
C39686332_decoy
|
MK14
|
Decoy
| 0
| -6.98314
| -5.15
| -2.98
| -3.516925
| 168,603
|
CCCCn1c(COC(=O)c2c(NC(C)=O)sc(C)c2C)nc2cc(S(N)(=O)=O)ccc21
|
C09793911_decoy
|
MK14
|
Decoy
| 0
| -7.65472
| -5.01
| -1.64
| -3.752779
| 191,231
|
CCNc1nc2c(s1)[C@H](c1cc3c(c(OC)c1OC)OCO3)CC(=O)N2
|
C35324910_decoy
|
WEE1
|
Decoy
| 0
| -8.68465
| -7.97
| -2.37
| -7.779886
| 112,266
|
CC1=NN(C(C)(C)C)[C@H](C(=O)N2C[C@@H](C(=O)N[C@H](C)C3=C(C)N=N[C@@H]3C)C3(CC[NH2+]CC3)C2)C1
|
C39674454_decoy
|
MK14
|
Decoy
| 0
| -6.28036
| -4.88
| -3.04
| -2.645359
| 183,101
|
COc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccccc2OC)C3)cc1Br
|
C21260254_decoy
|
MK14
|
Decoy
| 0
| -7.75698
| -5.36
| -2.5
| -4.003201
| 172,751
|
Nc1nc(N)nc(CSCc2cccc3cccnc23)n1
|
C12621446_decoy
|
WEE1
|
Decoy
| 0
| -7.49182
| -4.68
| -1.36
| -4.764636
| 112,456
|
C[C@@H]1C[C@H]1NS(=O)(=O)c1c(N)cc(Br)cc1Br
|
C52272270_decoy
|
MK14
|
Decoy
| 0
| -7.78167
| -4.11
| -2.62
| -3.349848
| 159,465
|
O[C@@H]1CCCCCC[C@H]1Oc1cccc2cccnc12
|
C44232908_decoy
|
MK14
|
Decoy
| 0
| -7.05848
| -7.96
| -1.57
| -7.154779
| 185,810
|
O=S(=O)(Nc1cc(-c2nnc3n2CCCCC3)c(F)cc1F)c1ccc2c(c1)CCCC2
|
C46570502_decoy
|
MK14
|
Decoy
| 0
| -7.07339
| -5.69
| -0.87
| -3.690317
| 173,316
|
Cc1ccc2[nH+]c3c(n2c1)[C@H](c1ccc(O)cc1Cl)CC(=O)NC3
|
C65374251_decoy
|
MK14
|
Decoy
| 0
| -5.80795
| -5.01
| -0.62
| -2.468497
| 175,168
|
Cc1ccc(NC(=O)c2nnn(-c3ccc4c(c3)OCCO4)c2C)c(O)c1
|
C67134287_decoy
|
WEE1
|
Decoy
| 0
| -8.13724
| -8.84
| -0.67
| -7.241113
| 112,399
|
CCOc1ccccc1CNC(=O)[C@@H]1CN(C(=O)[C@H](CC)c2ccccc2)CC12CC[NH2+]CC2
|
C39638664_decoy
|
MK14
|
Decoy
| 0
| -8.11931
| -4.93
| -3.23
| -4.049026
| 178,985
|
Cc1cccc2cc(C[NH2+]Cc3ccsc3)c(N3CC[NH+]4CCC[C@@H]4C3)nc12
|
C12025441_decoy
|
MK14
|
Decoy
| 0
| -5.91537
| -5.26
| -3.32
| -3.039925
| 160,425
|
CNS(=O)(=O)c1ccc([C@@H](C)[NH2+]Cc2ccc(Cl)cc2Cl)cc1
|
C67247934_decoy
|
MK14
|
Decoy
| 0
| -6.58536
| -5.81
| -4.25
| -2.921323
| 169,820
|
Cc1c(C(=O)OCC(=O)NCCC2=CCCCC2)sc2nc(-c3cccs3)cc(C(F)(F)F)c12
|
C25422685_decoy
|
MK14
|
Decoy
| 0
| -10.8228
| -9.01
| -2.41
| -9.819584
| 179,599
|
COc1ccc([C@@H]2C3=C(Nc4ncnn42)c2cc(OC)ccc2O[C@@H]3c2cccs2)cc1
|
C19928336_decoy
|
MK14
|
Decoy
| 0
| -7.7151
| -6.27
| -3.38
| -4.469354
| 184,489
|
CCn1c(SCC(=O)Nc2ccccc2Br)nc2sc3c(c2c1=O)CC[C@@H](C)C3
|
C20856943_decoy
|
MK14
|
Decoy
| 0
| -9.56065
| -5.46
| -1.79
| -4.743136
| 173,043
|
COc1ccc(OC)c(-n2c(=S)sc3c(=O)n(-c4ccccc4C)c(=S)[nH]c32)c1
|
C03018812_decoy
|
MK14
|
Decoy
| 0
| -7.04549
| -7.06
| -1.25
| -4.535107
| 174,603
|
CCCCN1C(=O)C([O-])=C(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@H]1c1cccc(OCCC(C)C)c1
|
C40110899_decoy
|
MK14
|
Decoy
| 0
| -6.39543
| -6.36
| -4.35
| -4.06134
| 186,113
|
c1ccc(-c2ncc(N[C@H]3CCCSC3)cn2)cc1
|
C61577679_decoy
|
MK14
|
Decoy
| 0
| -7.4353
| -4.27
| -0.09
| -3.274709
| 185,817
|
COc1cc(OC)cc([C@H]2C(C#N)=C(C)NC3=C2C(=O)CC(C)(C)C3)c1
|
C00629533_decoy
|
MK14
|
Decoy
| 0
| -5.39251
| -5.52
| -1.25
| -2.70668
| 167,742
|
Cc1nn(-c2ccccc2)c2c1[C@@H](c1cccc(OCc3ccccc3)c1)C(C(N)=O)=C(N)O2
|
C58903563_decoy
|
WEE1
|
Decoy
| 0
| -7.78782
| -8.58
| -1.07
| -10.291817
| 113,399
|
O=C(CN1NC=C2c3ccccc3N(Cc3ccc(F)cc3)[C@H]2C1=O)NCCC1=c2ccccc2=[NH+]C1
|
C63513800_decoy
|
MK14
|
Decoy
| 0
| -7.94696
| -6.71
| -4.29
| -5.316985
| 168,309
|
CC(C)CC(=O)Nc1c(C(=O)N2CCCCCC2)oc2ccccc12
|
C09251307_decoy
|
MK14
|
Decoy
| 0
| -4.75641
| -6.24
| -3.59
| -3.265367
| 176,431
|
CC(=O)N[C@H]1[C@@H](OC(=O)c2ccccc2)[C@H]2O[C@@H](c3ccccc3)OC[C@H]2O[C@@H]1O
|
C65733858_decoy
|
WEE1
|
Decoy
| 0
| -4.90146
| -4.72
| -2.18
| -3.941153
| 112,341
|
CCc1oc2ccccc2c1CN(C)C(=O)NNC(=O)c1sccc1C
|
C67102490_decoy
|
MK14
|
Decoy
| 0
| -6.34654
| -4.4
| -1.48
| -3.18047
| 178,818
|
Cc1ccc(OC[C@@H](O)C[NH+](Cc2ccc(Cl)cc2Cl)[C@@H]2CCS(=O)(=O)C2)cc1C
|
C40315079_decoy
|
MK14
|
Decoy
| 0
| -6.32171
| -6.28
| -2.72
| -4.283903
| 171,002
|
Cc1ccc([C@@H](C[N-]S(=O)(=O)Oc2ccccc2)[NH+]2CC[NH2+][C@H](Cc3ccccc3)C2)cc1
|
C39531537_decoy
|
MK14
|
Decoy
| 0
| -6.92564
| -4.14
| -3.94
| -3.246273
| 168,993
|
CC(C)(C)NC(=O)c1ccccc1NC(=S)NC(=O)c1ccc(Br)o1
|
C14001732_decoy
|
MK14
|
Decoy
| 0
| -6.79153
| -5.38
| -2.75
| -3.732962
| 159,636
|
C=CCn1c(SCC(=O)Nc2ccc(NC(C)=O)cc2)nnc1-c1csc2c1CCCCC2
|
C39966755_decoy
|
MK14
|
Decoy
| 0
| -9.95324
| -6.26
| -3.06
| -5.545539
| 169,058
|
Cc1ccc(COc2ccc(Cl)cc2C[NH2+]CC[NH2+]CCO)cc1
|
C20875181_decoy
|
CXCR4
|
Decoy
| 0
| -8.47076
| -6.36
| -1.95
| -8.618349
| 82,868
|
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