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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
⌀ |
|---|---|---|---|---|---|---|---|---|---|
CC1CCC(Cn2nnnc2-c2ccc(N)cc2N)CC1
|
C63146597_decoy
|
WEE1
|
Decoy
| 0
| -6.8453
| -8.86
| -0.08
| -14.061085
| 112,753
|
O=S(=O)(/N=C1\[NH+]=c2ccccc2=[NH+][C@H]1Nc1ccc(Cl)cc1Cl)c1cccs1
|
C38971269_decoy
|
MK14
|
Decoy
| 0
| -8.58081
| -4.14
| -3.87
| -3.361952
| 189,391
|
CN(C)c1ccc([C@@H](CNC(=O)C(C)(C)CCl)[NH+]2CCc3ccccc3C2)cc1
|
C05098802_decoy
|
MK14
|
Decoy
| 0
| -5.91862
| -5.01
| -3.63
| -3.358694
| 187,625
|
COc1ccc(CN2C(=O)/C(=C/C3=Cc4ccccc4O[C@H]3C)SC2=S)cc1
|
C02886929_decoy
|
MK14
|
Decoy
| 0
| -8.88917
| -6.23
| -1.31
| -4.900067
| 179,377
|
C[C@@H]1C[C@H](OCc2nc(N)c3ccsc3n2)CC(C)(C)C1
|
C50832222_decoy
|
MK14
|
Decoy
| 0
| -8.33394
| -7.61
| -1.74
| -7.401463
| 184,211
|
Cc1ccc(NC(=O)N2CCC[C@@H]2C(=O)NCCC2=CCCCC2)cc1
|
C01359162_decoy
|
MK14
|
Decoy
| 0
| -7.59038
| -6.17
| -1
| -5.01479
| 178,298
|
CC(C)(C)C1CCC(NC(=O)c2ccc(-n3nc(-c4ccc(Cl)c(Cl)c4)cc3N)cc2)CC1
|
C38744181_decoy
|
WEE1
|
Decoy
| 0
| -10.5133
| -9.4
| -1.25
| -12.033439
| 115,398
|
O=C1C[C@H](N2CC[NH+]=C2C2=C(O)/C(=C/c3ccccc3)CC2)C(=O)N1c1ccccc1
|
C17859627_decoy
|
MK14
|
Decoy
| 0
| -8.57391
| -5.79
| -1.07
| -3.913831
| 158,310
|
CCC[NH+](Cc1ccc(C(O)(c2cccs2)c2cccs2)o1)Cc1cccc(OC)c1OC
|
C36202421_decoy
|
MK14
|
Decoy
| 0
| -8.89967
| -5.48
| -2.49
| -4.222907
| 175,855
|
CC[C@H]([NH3+])[C@@H](c1sccc1C)[NH+](C)Cc1cscn1
|
C43249078_decoy
|
CXCR4
|
Decoy
| 0
| -7.63354
| -6.88
| -1.77
| -7.85757
| 83,104
|
O=C(NCCOc1cccc(F)c1)NC[C@H](c1cccs1)[NH+]1CCCC1
|
C47956567_decoy
|
CXCR4
|
Decoy
| 0
| -9.33875
| -7.9
| -4.36
| -3.173171
| 86,020
|
Cc1ccc([C@H](NC(=O)CN2C(=O)N[C@@](C)(c3ccc4c(c3)OCO4)C2=O)c2cccs2)cc1
|
C12785262_decoy
|
WEE1
|
Decoy
| 0
| -10.3559
| -9.05
| -3.13
| -9.35401
| 114,070
|
Cc1[nH+]c2n(c1CCNc1nc(CN3CCOCC3)nc3sc(C)c(C)c13)CCCC2
|
C48303304_decoy
|
MK14
|
Decoy
| 0
| -7.29072
| -5.39
| -0.81
| -3.711582
| 161,205
|
C[C@H]([NH2+][C@H]1CC(=O)N(C)C1=O)c1ccc(Br)cc1
|
C49525472_decoy
|
MK14
|
Decoy
| 0
| -7.35574
| -6.69
| -1.07
| -8.775686
| 171,456
|
COc1ccc2c(Cl)c(C(=O)NC(=S)N[C@@H](C)c3ccccc3)sc2c1
|
C01129363_decoy
|
MK14
|
Decoy
| 0
| -8.82062
| -6.22
| -1.49
| -7.675774
| 178,326
|
CC1=C(C(N)=O)[C@@H](c2ccc(Br)cc2)N2NC(c3ccc(Cl)cc3)=NC2=N1
|
C00940659_decoy
|
WEE1
|
Decoy
| 0
| -9.00628
| -5.29
| -1.45
| -4.554588
| 115,139
|
Cc1ccc(/C=c2\sc3n(c2=O)C(N)=C(C#N)[C@H](c2ccc(C)cc2)C=3C(=O)NCc2ccccc2)cc1
|
C59293490_decoy
|
WEE1
|
Decoy
| 0
| -9.39185
| -8.32
| -1.3
| -8.19826
| 114,401
|
O=c1[nH]c2cc3c(cc2cc1C[NH+](Cc1cccnc1)Cc1nnnn1C1CCCCC1)OCCO3
|
C13033713_decoy
|
MK14
|
Decoy
| 0
| -9.60908
| -5.98
| -3.43
| -5.335396
| 168,632
|
CC(C)[C@@H](C)NS(=O)(=O)c1c(Br)cc(N)cc1Br
|
C37064353_decoy
|
MK14
|
Decoy
| 0
| -5.95131
| -5.26
| -1.71
| -2.795652
| 159,444
|
CC(C)Cn1cc(C(=O)NC(C)C)c(=O)c(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)c1
|
C12242994_decoy
|
MK14
|
Decoy
| 0
| -7.34184
| -6.55
| -1.13
| -3.988414
| 192,935
|
C[C@@H](c1ccc(S(N)(=O)=O)cc1)N(C)C(=O)/C=C/c1cccc(Cl)c1
|
C27386846_decoy
|
MK14
|
Decoy
| 0
| -8.25542
| -5.69
| -1.6
| -4.933617
| 169,360
|
Cc1ccc(C(C)(C)CC(=O)NCc2ccc(CS(N)(=O)=O)cc2)cc1
|
C09390186_decoy
|
MK14
|
Decoy
| 0
| -7.795
| -6.99
| -1.94
| -8.025904
| 166,174
|
CC[C@@H](C(=O)N1C[C@H](C(=O)N[C@H](C)c2cccc(OC)c2)C2(CC[NH2+]CC2)C1)c1ccccc1
|
C39676749_decoy
|
WEE1
|
Decoy
| 0
| -9.30777
| -6.84
| -3.17
| -6.080925
| 111,079
|
COC(=O)c1cc(Br)cc(Br)c1NC(=O)C1([NH3+])CCCC1
|
C37769950_decoy
|
MK14
|
Decoy
| 0
| -6.62904
| -4.12
| -0.89
| -3.030007
| 166,994
|
CC(=O)Oc1ccccc1C(=O)N1C[C@@H](C(=O)NC[C@H](c2ccccc2)[NH+](C)C)C2(CC[NH2+]CC2)C1
|
C39675577_decoy
|
MK14
|
Decoy
| 0
| -6.8087
| -5.47
| -2.95
| -3.73593
| 163,198
|
CCOC(=O)c1c(NC(=O)CN2C(=O)N[C@@](C)(c3ccc4c(c3)OCCO4)C2=O)sc2c1CCC2
|
C14358358_decoy
|
WEE1
|
Decoy
| 0
| -8.87795
| -8.97
| -1.72
| -7.52201
| 114,229
|
CSCc1c(C(=O)N[C@H](C)c2nc3ccccc3[nH]2)oc2ccccc12
|
C32738329_decoy
|
MK14
|
Decoy
| 0
| -6.18984
| -5.7
| -2.36
| -3.874171
| 178,841
|
CC(C)(C)c1ccc([C@H]2C(C#N)=C(N)Oc3cc(OC(=O)Cc4ccccc4)ccc32)cc1
|
C38649892_decoy
|
MK14
|
Decoy
| 0
| -7.71039
| -6.15
| -2.53
| -5.098897
| 178,207
|
CC1(C)C[C@H](N=C=O)C[C@](C)(CNC(=O)NC2CC(C)(C)[NH2+]C(C)(C)C2)C1
|
C38656629_decoy
|
MK14
|
Decoy
| 0
| -6.73001
| -4.92
| -2.56
| -3.710379
| 166,996
|
CCOc1c(OC)cc(CCI)cc1SCC
|
C37628190_decoy
|
MK14
|
Decoy
| 0
| -9.22513
| -3.1
| -1.92
| -3.613477
| 174,703
|
COc1ccc(OC)c([C@H]2NC(O)=[NH+][C@@]([O-])(C(F)(F)F)[C@@H]2C(=O)c2ccc(F)cc2)c1
|
C09409661_decoy
|
MK14
|
Decoy
| 0
| -5.89117
| -5.15
| -3.59
| -2.977788
| 173,920
|
CCCCOc1ccc([C@@H]2C(C#N)=C(N)Oc3cc(OC(=O)c4ccccc4[N+](=O)[O-])ccc32)cc1
|
C38650804_decoy
|
MK14
|
Decoy
| 0
| -6.70271
| -7.65
| -1.79
| -4.372791
| 186,935
|
CCc1cccc(C)c1NC(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1N
|
C03529258_decoy
|
MK14
|
Decoy
| 0
| -7.68189
| -5.31
| -2.4
| -3.753543
| 178,522
|
CSC1=C[C@H]2C[NH+]3N[P@@](=O)(c4ccccc4O)OC[C@@H]3C[C@@H]2C=C1c1ccccc1O
|
C39467105_decoy
|
MK14
|
Decoy
| 0
| -8.42634
| -5.43
| -1.95
| -3.70473
| 171,855
|
Cc1ccc(C(C)(C)C)cc1S(=O)(=O)N1CCC(C(=O)N[C@H](CC(=O)[O-])c2cccs2)CC1
|
C13389883_decoy
|
WEE1
|
Decoy
| 0
| -9.85743
| -9.5
| -3.97
| -11.43245
| 116,768
|
CCCSc1nc2c(c(=O)[nH]1)[C@@H](c1cc(OC)c(O)c(OC)c1)C1=C(CC(C)(C)CC1=O)N2
|
C33810553_decoy
|
MK14
|
Decoy
| 0
| -8.41968
| -6.47
| -3.34
| -4.195257
| 181,996
|
CC(C)CCC[C@@H](C)[C@@H]1CC[C@H]2[C@H]3[C@H](O)CC4=CC(=O)CC[C@@]4(C)[C@@H]3C[C@@H](O)[C@]21C
|
C44020029_decoy
|
MK14
|
Decoy
| 0
| -7.21842
| -1.77
| -2.62
| -2.447618
| 166,114
|
Cc1ccc(C(=O)NC2CC2)cc1-c1ccc(C(=O)NCc2ccc(N3CCN(C)CC3)cc2)cc1
|
CHEMBL516127_active
|
MK14
|
Active
| 1
| -11.2006
| -9.97
| -2.14
| -14.54435
| 157,355
|
COC(=O)[C@]1(c2ccccc2)[NH2+][C@H](c2ccc(O)cc2)[C@H]2C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@@H]21
|
C12498377_decoy
|
MK14
|
Decoy
| 0
| -6.25958
| -5.57
| -3.18
| -3.972455
| 179,929
|
C[C@H]1CCCC[C@H]1NS(=O)(=O)c1ccc(Oc2ccc(S(=O)(=O)N[C@@H]3CCCC[C@@H]3C)cc2)cc1
|
C41096910_decoy
|
MK14
|
Decoy
| 0
| -7.44982
| -5.25
| -2.67
| -3.782724
| 181,267
|
CCN(CC)c1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccco2)cc1
|
C05092535_decoy
|
MK14
|
Decoy
| 0
| -9.17724
| -4.78
| -1.02
| -3.977145
| 175,987
|
O=C(CN1N[C@H](C(=O)N2CCc3ccccc32)C=CC1=O)NCCC1[NH+]=c2ccccc2=[NH+]1
|
C65076183_decoy
|
MK14
|
Decoy
| 0
| -8.55643
| -6.09
| -3.08
| -4.2775
| 163,571
|
CC[C@H](c1ccc([N+](=O)[O-])cc1Cl)[C@@H](C)Br
|
C63044707_decoy
|
MK14
|
Decoy
| 0
| -7.20009
| -4.91
| -1.06
| -3.797381
| 187,618
|
O=C1/C(=C/c2c(N3CCN(CCO)CC3)nc3ccccn3c2=O)SC(=S)N1C[C@H]1CCCO1
|
C09339761_decoy
|
MK14
|
Decoy
| 0
| -8.27929
| -4.46
| -1.29
| -4.116361
| 193,188
|
O=C([C@@H]1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2)N1CCO[C@@H]2CCCC[C@@H]21
|
C46485953_decoy
|
MK14
|
Decoy
| 0
| -6.28568
| -5.45
| -4.38
| -2.682688
| 192,110
|
CC(C)[C@@H]([NH3+])c1nc(C(=O)N[C@H]2C[C@H]3C[C@@H]([C@@H]2C)C3(C)C)co1
|
C43216059_decoy
|
MK14
|
Decoy
| 0
| -8.06945
| -4.01
| -3.49
| -3.703512
| 159,693
|
Cc1ccc(S(=O)(=O)Nc2cc(Sc3ccc(C)cc3C)c(O)c3ccccc23)cc1
|
C08439323_decoy
|
MK14
|
Decoy
| 0
| -6.65371
| -5.34
| -2.2
| -4.246857
| 177,930
|
Cc1ccc(S(=O)(=O)CNC(=O)[C@H]([C@H](C)c2ccccc2)N(C)C(=O)c2cccc(O)c2O)cc1
|
C36531333_decoy
|
MK14
|
Decoy
| 0
| -6.34865
| -7.3
| -3.44
| -5.01116
| 186,698
|
CC(C)[C@H](NC(=O)CN1C(=O)N[C@@](C)(c2ccc(Cl)cc2Cl)C1=O)c1ccc(F)cc1
|
C45630087_decoy
|
MK14
|
Decoy
| 0
| -7.30434
| -5.49
| -1.82
| -4.092244
| 178,464
|
O=C(CCNC(=O)c1ccc2ccccc2c1)NNC(=O)c1cc2c(s1)CCCCC2
|
C46582415_decoy
|
MK14
|
Decoy
| 0
| -7.68053
| -7.28
| -2.42
| -4.401967
| 178,613
|
Cc1cc(C)c(-c2csc(NC(=O)C3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)n2)c(C)c1
|
C11121905_decoy
|
WEE1
|
Decoy
| 0
| -10.0714
| -10.09
| -2.86
| -8.533589
| 114,862
|
Cc1cc2c(cc1C)/C(=N/NC1[NH+]=c3ccccc3=[NH+]1)C[C@H](c1ccc(C(C)(C)C)cc1)O2
|
C38779487_decoy
|
MK14
|
Decoy
| 0
| -8.20647
| -6.08
| -1.49
| -3.998939
| 189,383
|
Cc1cc2c(cc1C[NH+]1C[C@H]3CCC[C@@H](C1)C3(O)c1cccnc1)OCO2
|
C19125499_decoy
|
MK14
|
Decoy
| 0
| -7.50051
| -5.59
| -2.54
| -4.060182
| 173,804
|
CCC(C)(C)n1nnnc1[C@@H](c1cc2c(C)ccc(C)c2[nH]c1=O)[NH+]1CCC[C@@H](C)C1
|
C12711947_decoy
|
MK14
|
Decoy
| 0
| -6.93268
| -5.29
| -1.86
| -3.533487
| 161,183
|
C[C@@H](C(=O)Nc1ccc(Cl)cc1C(F)(F)F)[NH+]1CCC(NS(=O)(=O)c2cccs2)CC1
|
C11719922_decoy
|
WEE1
|
Decoy
| 0
| -10.7482
| -8.35
| -3.07
| -9.593243
| 113,906
|
COc1cc([C@H]2Nc3c(ccc4ccccc34)[C@@H]3C=CC[C@H]23)cc(OC)c1OC
|
C00871803_decoy
|
MK14
|
Decoy
| 0
| -5.28379
| -5.22
| -2.84
| -2.77254
| 185,430
|
Cc1ccc([C@H](C)CC[NH+]2CCOc3c(O)cc(-c4ccccn4)cc3C2)o1
|
C12048257_decoy
|
MK14
|
Decoy
| 0
| -8.41824
| -6.22
| -1.1
| -4.097091
| 165,980
|
CC[C@H](Nc1ccc(I)cc1C)C(=O)N/N=C/c1cccc(OC)c1O
|
C02743181_decoy
|
MK14
|
Decoy
| 0
| -8.32356
| -4.83
| -2.46
| -3.939352
| 183,332
|
O=C(N[C@H](Cc1ccccc1)C1[NH+]=c2ccccc2=[NH+]1)c1cc(F)c(F)cc1Cl
|
C63268812_decoy
|
CXCR4
|
Decoy
| 0
| -8.99835
| -8.7
| -1.71
| -9.125984
| 83,822
|
Cc1[nH]c2ccccc2c1C(=O)CSC1=N/C(=C/c2ccco2)C(=O)N1c1ccc(OC(F)F)cc1
|
C03303576_decoy
|
MK14
|
Decoy
| 0
| -5.6554
| -6.72
| -1.19
| -4.316645
| 180,372
|
[H]/N=C1C(=C/c2ccc(OC(=O)c3cccc(OC)c3)cc2)/C(=O)N=C2SC(S(C)(=O)=O)=NN2/1
|
C41077838_decoy
|
MK14
|
Decoy
| 0
| -6.936
| -6.03
| -3.58
| -4.282454
| 193,004
|
Oc1cccc(C[NH+]2CCC(O)(Cc3cc(-c4ccccc4)no3)CC2)c1
|
C19111239_decoy
|
MK14
|
Decoy
| 0
| -8.92333
| -5.78
| -1.74
| -4.156337
| 176,781
|
Cc1cc(C)c2c(c1)=[NH+]C(=O)[C@@H]([C@H]([C@@H]1NN=NN1C1CCCCC1)[NH+](Cc1ccccc1)Cc1ccco1)C=2
|
C39711139_decoy
|
MK14
|
Decoy
| 0
| -6.714
| -5.83
| -3.09
| -3.654234
| 167,402
|
CNC(=O)c1ccc(C)c(-n2c(C)cc(OCc3ccc(F)cc3F)c(Br)c2=O)c1
|
CHEMBL1088751_active
|
MK14
|
Active
| 1
| -9.39331
| -6.16
| -4.32
| -3.679126
| 157,410
|
CCCCNC(=O)C[NH+]1CCN(CC(=O)Nc2ccc([N+](=O)[O-])cc2Cl)CC1
|
C25794910_decoy
|
MK14
|
Decoy
| 0
| -7.65885
| -6.45
| -3.89
| -3.48172
| 183,494
|
CCOc1ccc([C@H]2c3[nH]c4ccccc4c3CCN2Cc2[nH]cc[nH+]2)cc1
|
C19792727_decoy
|
MK14
|
Decoy
| 0
| -6.74711
| -6.35
| -3.97
| -3.579271
| 173,635
|
COC(=O)[C@H](NS(=O)(=O)c1cc(Cl)ccc1Cl)C(C)C
|
C35154485_decoy
|
CXCR4
|
Decoy
| 0
| -8.07918
| -6.99
| -1.32
| -10.109784
| 84,412
|
NC(=O)[C@H]1CCCN(C(=O)Nc2cccc(C(F)(F)F)c2)C1
|
C04722332_decoy
|
WEE1
|
Decoy
| 0
| -6.26468
| -7.28
| -2.59
| -6.320891
| 115,508
|
FC(F)(F)c1ccc2c(NCC[NH+]3CCN(CCc4ccccc4)CC3)ncc(-c3ccsc3)c2n1
|
C24912935_decoy
|
MK14
|
Decoy
| 0
| -9.20521
| -5.37
| -4.18
| -4.480676
| 164,543
|
CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@]12C(=O)N(CCC(C)C)c1ccccc12
|
C09926763_decoy
|
WEE1
|
Decoy
| 0
| -7.04893
| -5.05
| -0.87
| -4.030272
| 110,964
|
Cc1nc2scc(C)n2c1C[NH2+][C@@]1(CO)CCC[C@@H](C)C1
|
C53116603_decoy
|
MK14
|
Decoy
| 0
| -6.19822
| -5.31
| -4.58
| -3.109087
| 158,210
|
CCOC(=O)Cc1c(C)nn(-c2nncn2N)c1C
|
C06667953_decoy
|
CXCR4
|
Decoy
| 0
| -6.68267
| -7.14
| -1.73
| -3.405804
| 85,592
|
O=c1c2c3c(sc2ncn1C1CCCC1)C[C@H](NC1CC[NH+](Cc2ccccc2)CC1)CC3
|
C20149335_decoy
|
MK14
|
Decoy
| 0
| -8.79526
| -5.75
| -1.03
| -5.147758
| 170,834
|
O=C(/C=C\c1ccccc1)NNC(=O)CSCc1cccc2ccccc12
|
C12368215_decoy
|
MK14
|
Decoy
| 0
| -7.05277
| -6.56
| -1.37
| -4.311778
| 178,928
|
Cc1cccc(S(=O)(=O)/N=C2\[NH+]=c3ccccc3=[NH+][C@@H]2Nc2ccc(C(C)C)cc2)c1
|
C38966482_decoy
|
MK14
|
Decoy
| 0
| -6.86378
| -5.75
| -3.43
| -4.134153
| 167,179
|
CC1CCN(S(=O)(=O)c2ccc3c(c2)[C@H]2C=CC[C@@H]2[C@@H](c2ccc(OCc4ccccc4)cc2)N3)CC1
|
C20703266_decoy
|
MK14
|
Decoy
| 0
| -6.90521
| -6.48
| -1.13
| -4.764468
| 173,042
|
Cc1ccc(S(=O)(=O)c2c(Nc3ccccc3F)sc(C(=O)c3ccccc3)c2N)cc1
|
C20418300_decoy
|
WEE1
|
Decoy
| 0
| -8.4251
| -9.03
| -3.13
| -7.581538
| 115,375
|
O=C([C@@H]1C[C@H]2CCC[NH+]2[C@@]12C(=O)Nc1ccccc12)N1CCN(c2ccccc2F)CC1
|
C09117817_decoy
|
MK14
|
Decoy
| 0
| -5.59359
| -5.48
| -2.3
| -2.859112
| 166,877
|
C[C@H](NS(=O)(=O)c1ccc(C[NH3+])s1)c1ccsc1
|
C61368811_decoy
|
CXCR4
|
Decoy
| 0
| -8.94071
| -6.81
| -0.94
| -7.937015
| 84,732
|
C[C@H](COc1c(Br)cccc1C[NH2+]C(C)(C)C)C(N)=O
|
C62733503_decoy
|
MK14
|
Decoy
| 0
| -7.12758
| -5.78
| -3.82
| -3.973113
| 167,609
|
CCN(C(=O)CSc1nnc(-c2ccc(C)cc2)n1N)C1CCCCC1
|
C06058145_decoy
|
MK14
|
Decoy
| 0
| -8.43607
| -6.43
| -2.63
| -7.035409
| 187,228
|
O=C(Nc1cccc(NC(=O)C2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)c1)C1CC1
|
C46570056_decoy
|
WEE1
|
Decoy
| 0
| -8.23255
| -9.33
| -2.07
| -8.37928
| 115,997
|
CCCCCCc1cc2cc(C(N)=O)/c(=[NH+]\c3ccc(Br)cc3)oc2cc1O
|
C02268632_decoy1
|
MK14
|
Decoy
| 0
| -8.85276
| -5.64
| null | -5.424383
| 170,964
|
CCCCN(C(=O)CSc1nnc(-c2sc(C)nc2C)o1)c1c(N)n(CCC)c(=O)[nH]c1=O
|
C25459116_decoy
|
MK14
|
Decoy
| 0
| -7.51379
| -5.06
| -2.47
| -4.413266
| 181,851
|
O=C(CNc1ccc(Br)cc1)N/N=C/c1cccc2ccccc12
|
C59514218_decoy
|
MK14
|
Decoy
| 0
| -8.30708
| -5.58
| -2.55
| -3.95079
| 181,019
|
C[NH2+][C@@H]1CCCc2nc(N(C)Cc3ccccc3Cl)sc21
|
C54909618_decoy
|
MK14
|
Decoy
| 0
| -8.90443
| -6.62
| -0.96
| -12.007106
| 192,258
|
O=C(c1ccco1)N(C1CC1)[C@@H](Cc1ccccc1)C1CC[NH+](Cc2cc3ccccc3[nH]c2=O)CC1
|
C20232939_decoy
|
MK14
|
Decoy
| 0
| -7.06797
| -6.54
| -2.65
| -3.947365
| 163,786
|
CCOc1ccc(C2=C(/C=C3\SC(=S)NC3=O)[C@@H](c3ccccc3C)c3ccccc3O2)cc1
|
C13633052_decoy
|
MK14
|
Decoy
| 0
| -5.78013
| -5.88
| -1.67
| -2.85832
| 160,334
|
Cc1cc(C)c(OCc2nnnn2-c2ccc(Cl)c(Cl)c2)c(C)c1
|
C09341592_decoy
|
MK14
|
Decoy
| 0
| -6.52663
| -4.34
| -2.78
| -3.325367
| 187,542
|
COc1cc([C@@H]2[NH2+][C@@H](C)Cc3c2[nH]c2ccccc32)cc(OC)c1OC
|
C05377050_decoy
|
MK14
|
Decoy
| 0
| -6.99921
| -4.85
| -2.95
| -3.074312
| 175,177
|
COC(=O)N1CCC[C@@H]1C(=O)Nc1ccc(NC(=O)N2CCCCCC2)cc1
|
C66644340_decoy
|
WEE1
|
Decoy
| 0
| -7.49424
| -8.16
| -2.54
| -6.889833
| 112,292
|
CCCCC(=O)N[C@@H](NC(=S)Nc1ccc(Cl)cc1Cl)C(Cl)(Cl)Cl
|
C25560790_decoy
|
MK14
|
Decoy
| 0
| -11.6683
| -7.47
| -1.98
| -9.64822
| 172,101
|
CCOc1cc([C@H]2NC(=O)c3c(sc4c3CC[C@H](C(C)(C)C)C4)N2)ccc1OC(=O)c1ccccc1
|
C17085928_decoy
|
MK14
|
Decoy
| 0
| -8.11118
| -5.71
| -2.2
| -3.759524
| 180,487
|
O=C1N/C(=N/C2CCCC2)S/C1=C\c1cccc(/C=C2\S/C(=N/C3CCCC3)NC2=O)c1
|
C20987325_decoy
|
MK14
|
Decoy
| 0
| -10.267
| -5.46
| -2.09
| -5.982278
| 187,687
|
Cc1cc(C)c2nc(NCCNC(=S)Nc3cccc(C)c3C)c(C#N)cc2c1
|
C35312872_decoy
|
MK14
|
Decoy
| 0
| -6.52806
| -3.03
| -3.44
| -2.566809
| 187,348
|
Cc1ccc(-n2c(S[C@@H](C)C(=O)N(C)[C@@H]3CCS(=O)(=O)C3)nnc2-c2ccncc2)cc1C
|
C25736504_decoy
|
MK14
|
Decoy
| 0
| -6.13511
| -5.41
| -1.75
| -3.424607
| 189,344
|
CCOc1ccccc1/C=C1\C[C@H](C)CC2=C1OC(N)=C(C#N)[C@H]2c1ccccc1OCC
|
C39324499_decoy
|
MK14
|
Decoy
| 0
| -8.9421
| -9.31
| -1.77
| -9.183322
| 176,261
|
Cc1cc(C)cc(S(=O)(=O)Nc2ccc(N3CCN(c4cc(C)ccc4C)CC3)c(C(=O)[O-])c2)c1
|
C32961641_decoy
|
WEE1
|
Decoy
| 0
| -8.99043
| -9.29
| -2.89
| -7.898831
| 116,799
|
Cc1[nH]n(-c2nc(-c3ccccc3)cs2)c(=O)c1[C@H](c1ccccc1)[C@H](C#N)C(N)=O
|
C01204060_decoy
|
MK14
|
Decoy
| 0
| -5.88947
| -6.13
| -1.29
| -3.503155
| 173,914
|
CC(C)(C)[C@@H]1CCCC[C@H]1NS(=O)(=O)c1cccc(S(N)(=O)=O)c1
|
C46801616_decoy
|
MK14
|
Decoy
| 0
| -7.36678
| -5.41
| -2.89
| -3.454568
| 160,503
|
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