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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
⌀ |
|---|---|---|---|---|---|---|---|---|---|
Cc1ccccc1C[C@@]1(CO)CCCN(c2cnc3ccccc3n2)C1
|
C67490173_decoy
|
MK14
|
Decoy
| 0
| -8.54049
| -5.39
| -1.77
| -3.737184
| 185,621
|
CCN(CC)c1ccc(/C=N/NC(=O)Cn2c(C)c(Br)c(COC)c(C#N)c2=O)c(OC)c1
|
C59639800_decoy
|
MK14
|
Decoy
| 0
| -6.90313
| -4.9
| -4.36
| -3.651132
| 164,364
|
O=C(Nc1ccc(N2CCCC2)c(C(=O)NCc2ccc(F)cc2)c1)NC12CC3CC(CC(C3)C1)C2
|
C33658260_decoy
|
WEE1
|
Decoy
| 0
| -8.14949
| -8.69
| -2.42
| -13.569489
| 114,282
|
Cc1cccc([C@@H]2CCCN2C(=O)Nc2ccc(CC(=O)NC(C)C)cc2)c1
|
C56590921_decoy
|
MK14
|
Decoy
| 0
| -6.85132
| -4.61
| -2.48
| -3.278933
| 169,604
|
COc1cc(C[NH2+]C[C@@H](C)Cn2cc[nH+]c2)cc2c1OCCO2
|
C62254734_decoy
|
CXCR4
|
Decoy
| 0
| -7.64384
| -6.12
| -1.83
| -7.578389
| 85,024
|
NS(=O)(=O)c1ccc(Cl)c(NC(=O)c2ccc(F)cc2)c1
|
C38104559_decoy
|
WEE1
|
Decoy
| 0
| -8.43186
| -8.44
| -1.28
| -8.440486
| 112,668
|
Clc1ccccc1C[NH2+]CCCSc1nnnn1-c1ccccc1
|
C06670166_decoy
|
CXCR4
|
Decoy
| 0
| -7.91279
| -8.57
| -1.94
| -7.123706
| 85,962
|
O=C(CSc1nc(-c2ccc(Cl)cc2)n[nH]1)Nc1cccc(S(=O)(=O)/N=C2\CCCN2)c1
|
C23944675_decoy
|
MK14
|
Decoy
| 0
| -8.94621
| -7.26
| -1.45
| -5.026048
| 184,993
|
Cc1cc(C)c(-c2c(C#N)c(N)nc3c2CCCCCC3)cc1COc1ccccc1Br
|
C19841767_decoy
|
MK14
|
Decoy
| 0
| -6.25861
| -5.8
| -1.78
| -3.141455
| 175,586
|
CN(C)S(=O)(=O)c1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@H](c1cccc3ccccc13)N2
|
C14463989_decoy
|
MK14
|
Decoy
| 0
| -5.99191
| -5.23
| -1.04
| -2.958493
| 192,693
|
Cc1ccc(C[C@@H]2CCCN(C(=O)NCc3cccnc3-n3cccn3)C2)cc1
|
C51277400_decoy
|
MK14
|
Decoy
| 0
| -7.79756
| -6.66
| -1.82
| -5.000369
| 190,808
|
CC(C)(C)c1ccc([C@H]2CCCN2C(=O)CSc2nnc(N)s2)cc1
|
C53341045_decoy
|
MK14
|
Decoy
| 0
| -8.58356
| -4.21
| -2.98
| -3.638354
| 177,704
|
O=C(NC[C@H]1COc2ccccc2O1)N1CC[C@@H]1c1ccccc1
|
C43077338_decoy
|
MK14
|
Decoy
| 0
| -7.69284
| -6.35
| -0.42
| -4.157128
| 177,363
|
C[C@@H]1CC(C)(C)C[C@@]2(C1)NC(=O)N(CC(=O)NNC(=O)[C@@H](C)Oc1ccccc1F)C2=O
|
C23566342_decoy
|
MK14
|
Decoy
| 0
| -6.66092
| -6.45
| -2.05
| -5.043873
| 181,800
|
COc1cc(/C=N/Nc2ccc(S(N)(=O)=O)cc2)cc(OC)c1OC
|
C05754251_decoy
|
MK14
|
Decoy
| 0
| -7.56742
| -5.06
| -1.91
| -4.025406
| 182,739
|
C=CCN1C(=O)N[C@@H](c2ccccc2C(F)(F)F)C2=C1CN([C@H](C)C(=O)N1CCN(C(C)=O)CC1)C2=O
|
C35636945_decoy
|
MK14
|
Decoy
| 0
| -5.82953
| -5.42
| -3.29
| -3.210503
| 164,258
|
COC(=O)c1sc(-c2ccc(Br)cc2)cc1N
|
C02528649_decoy
|
WEE1
|
Decoy
| 0
| -7.37467
| -8.17
| 0.43
| -15.299075
| 114,706
|
CCCCC(=O)N1C[C@@H](C(=O)NCCc2cc(C)ccc2C)C2(CC[NH2+]CC2)C1
|
C39676875_decoy
|
MK14
|
Decoy
| 0
| -5.73279
| -5.44
| -4.32
| -4.274304
| 160,900
|
CC(C)(C)CC(C)(C)NC(=O)[C@@H](c1ccc([N+](=O)[O-])cc1)N(C(=O)c1ccccc1O)C(C)(C)C
|
C36584230_decoy
|
MK14
|
Decoy
| 0
| -5.10729
| -4.58
| -3.78
| -2.392668
| 181,097
|
CC1=CC2=N[C@H](C(=O)NCCC3=c4ccccc4=[NH+]C3)[C@@H](Sc3ccc(Cl)cc3)[C@@H]2C=C1
|
C63530630_decoy
|
MK14
|
Decoy
| 0
| -10.0775
| -5.51
| -2.97
| -4.623953
| 170,455
|
CC(=O)Nc1ccc(C[NH+]2CCC3=c4ccccc4=[NH+][C@H]3[C@@H]2c2cnn(C(C)C)c2)cc1
|
C64120643_decoy
|
CXCR4
|
Decoy
| 0
| -8.47548
| -6.93
| -3.04
| -6.015567
| 84,980
|
CC(C)(C)CC(=O)Nc1nc2c(s1)C[C@@H]1[C@](C)(CO)[C@H](O)CC[C@@]1(C)[C@@H]2CC(=O)N1CCCCC1
|
C04236997_decoy
|
WEE1
|
Decoy
| 0
| -10.4909
| -7.63
| -3.09
| -7.62693
| 111,304
|
COC(=O)[C@@H](Cc1c[nH+]c[nH]1)NC(=O)COc1cc(O)c2c(c1)OC[C@@H](c1ccc3c(c1)OCCO3)C2=O
|
C63818472_decoy
|
MK14
|
Decoy
| 0
| -10.0535
| -6.28
| -4.48
| -5.909558
| 162,871
|
CC[C@H](NC(=O)CCN1C(=O)NC2(CCCCC2)C1=O)C12CC3CC(CC(C3)C1)C2
|
C36760998_decoy
|
MK14
|
Decoy
| 0
| -6.86404
| -7.37
| -3.55
| -6.046456
| 193,353
|
C[C@H](Oc1ccc(Br)cc1)C(=O)N/N=C/c1ccccc1O
|
C01233683_decoy
|
MK14
|
Decoy
| 0
| -8.24082
| -4.5
| -2.12
| -3.612371
| 169,572
|
CC1CCC(CNS(=O)(=O)c2ccc(CC[NH3+])s2)CC1
|
C63147546_decoy
|
CXCR4
|
Decoy
| 0
| -8.12429
| -6.62
| -3.12
| -7.81748
| 84,686
|
COc1cc2c(cc1OC)[C@H](CNC(=O)C1CCCC1)N(C(=O)Nc1ccc(C)cc1)CC2
|
C35667285_decoy
|
WEE1
|
Decoy
| 0
| -8.75067
| -5.07
| -1.67
| -5.348333
| 110,986
|
COc1ccc([C@@H](NC(=O)CN2C(=O)N[C@@]3(CCCc4ccccc43)C2=O)c2ccccc2)cc1
|
C14157357_decoy
|
MK14
|
Decoy
| 0
| -4.8165
| -5.96
| -5.07
| -3.035785
| 192,585
|
CC(C)c1nnc2ccc(-c3c[nH]nc3-c3cc(F)ccc3F)cn12
|
CHEMBL214198_active
|
MK14
|
Active
| 1
| -7.86796
| -5.6
| -1.48
| -3.499769
| 157,342
|
COc1cc(-c2nc(CS[C@@H]3[NH+]=c4cccnc4=[NH+]3)c(C)o2)cc(OC)c1OC
|
C63558221_decoy
|
MK14
|
Decoy
| 0
| -8.50581
| -5.83
| -1.84
| -5.691882
| 158,607
|
CCC[NH+]1CCc2c(sc(NC(=O)CCCSc3ccc(Cl)cc3)c2C(=O)OC)C1
|
C09474911_decoy
|
MK14
|
Decoy
| 0
| -9.74566
| -5.58
| -0.96
| -5.710781
| 174,323
|
O=C(CCc1csc(NC(=O)c2ccc(=O)[nH]c2)n1)Nc1cccc(Br)c1
|
C21690199_decoy
|
MK14
|
Decoy
| 0
| -8.74704
| -5.42
| -3.07
| -5.315115
| 173,899
|
CC(C)c1ccc(N(CC(=O)N/N=C/c2ccc(Br)cc2)S(=O)(=O)c2ccccc2)cc1
|
C19948611_decoy
|
MK14
|
Decoy
| 0
| -8.95603
| -5.27
| -2.8
| -4.89639
| 179,318
|
CC[C@H](C)NS(=O)(=O)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@H](c1cccc(Cl)c1Cl)N2
|
C20711907_decoy
|
MK14
|
Decoy
| 0
| -7.17607
| -5.42
| -1.11
| -3.573757
| 166,095
|
C/C1=C/[C@@H](O)C(C)(C)CCC/C(C)=C/C[C@H]1OC(=O)c1ccc(O)cc1
|
C33423942_decoy
|
MK14
|
Decoy
| 0
| -8.21263
| -4.79
| -2.18
| -3.47117
| 181,000
|
O=C(Nc1ccc2c(c1)OCO2)[C@@H]1SC(NCCc2cccs2)=[NH+]N=C1c1ccccc1
|
C11128476_decoy
|
MK14
|
Decoy
| 0
| -9.99538
| -6.32
| -3.08
| -5.3139
| 176,151
|
COc1ccc(C2=CN=[NH+][C@H]2c2ccc(OCC[NH+]3CCN(c4ccc(F)cc4)CC3)cc2O)cc1
|
C38782320_decoy
|
CXCR4
|
Decoy
| 0
| -9.55879
| -7.99
| -3.35
| -6.489004
| 82,795
|
CC(C)NC(=O)C[C@@H]1c2nc(NC(=O)C3CCCCC3)sc2C[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]21C
|
C43553418_decoy
|
MK14
|
Decoy
| 0
| -10.9043
| -4.95
| -2.93
| -4.747312
| 191,964
|
CCCCCN1C(=O)c2[nH]nc(-c3cc(Cl)c(C)cc3O)c2[C@H]1c1cccc(OCCC(C)C)c1
|
C39914466_decoy
|
MK14
|
Decoy
| 0
| -7.94091
| -4.54
| -1.32
| -3.91147
| 180,607
|
c1cc(C[NH2+]C2CCCC2)n(-c2nnc(N3CCCCC3)s2)c1
|
C20942880_decoy
|
MK14
|
Decoy
| 0
| -7.91305
| -7.01
| -2.58
| -6.574591
| 167,779
|
C=CCn1c(SCc2cccc(Cl)c2)nnc1C1CC[NH+](Cc2cc(OC)c3c(c2)OCO3)CC1
|
C14990659_decoy
|
MK14
|
Decoy
| 0
| -9.58
| -5.37
| -3.64
| -4.374201
| 172,830
|
CC[C@@H](C)[C@H]1[NH2+]C2(CCN(C(=S)Nc3ccc(OC)cc3)CC2)N(CC2CC2)C1=O
|
C36029816_decoy
|
MK14
|
Decoy
| 0
| -8.5335
| -7.08
| -0.7
| -8.092976
| 183,566
|
C[C@H](C(=O)N1CC[NH+](C)CC1)[C@@H]1CC[C@@]2(C)Cc3sc(NC(=O)CC(C)(C)C)nc3[C@@H](C)[C@@H]2[C@H]1O
|
C03840740_decoy
|
MK14
|
Decoy
| 0
| -9.26896
| -5.87
| -3.12
| -4.363031
| 176,122
|
O=C([O-])c1c(C[NH2+]C2CCCC2)c2ccccc2n1Cc1ccc(F)cc1
|
C06803459_decoy
|
MK14
|
Decoy
| 0
| -5.32653
| -6.77
| -1.93
| -4.808732
| 178,167
|
O=C(Oc1ccc(N2C(=O)[C@H]3CC=CC[C@H]3C2=O)cc1)c1cccs1
|
C18241241_decoy
|
MK14
|
Decoy
| 0
| -8.19352
| -6
| -1.03
| -4.501738
| 191,413
|
c1ccc2c(c1)C[C@@H](c1nc3ccccc3n1C1CC1)N2
|
C36896024_decoy
|
MK14
|
Decoy
| 0
| -7.70094
| -4.69
| -0.55
| -3.161661
| 185,787
|
NC(=S)[C@H]1CCC[C@H]1N1C(=O)CC2(CCCCCC2)C1=O
|
C61887927_decoy
|
MK14
|
Decoy
| 0
| -8.54802
| -6.77
| -0.56
| -6.781447
| 158,965
|
CC(=O)c1c(C)[nH]c(C(=O)Nc2ccc(C(C)C)cc2C(C)C)c1C
|
C27136449_decoy
|
MK14
|
Decoy
| 0
| -7.8993
| -4.85
| -3.3
| -3.772821
| 184,247
|
Cc1ccc(-c2csc(NC(=O)CN3C(=O)N[C@]4(C[C@@H](C)CC(C)(C)C4)C3=O)n2)cc1
|
C28451119_decoy
|
WEE1
|
Decoy
| 0
| -8.63156
| -6.01
| -1.31
| -4.682318
| 113,583
|
CCc1c(-c2ccc(N(C)C)cc2)c(C(N)=O)c(C)n1CCc1cccs1
|
C43210334_decoy
|
MK14
|
Decoy
| 0
| -6.97673
| -4.24
| -0.27
| -3.201067
| 169,752
|
COCc1ccc(C[NH+]2CCOc3c(O)cc(-c4cc(C)c5ccc(F)cc5n4)cc3C2)o1
|
C12031330_decoy
|
MK14
|
Decoy
| 0
| -8.92311
| -6.12
| -1.25
| -4.958237
| 192,379
|
O=C(Nc1ccccc1NC(=O)[C@@H]1C[C@@H]1c1ccccc1)[C@H]1C[C@@H]1c1ccccc1
|
C04902327_decoy
|
MK14
|
Decoy
| 0
| -8.25153
| -5.34
| -2.89
| -5.036513
| 169,902
|
COc1nc2[nH]cc(C(=O)C(=O)N(C)C)c2cc1C(=O)N1CCc2c(cnn2-c2ccccc2Cl)C1
|
CHEMBL394599_active
|
MK14
|
Active
| 1
| -6.48182
| -5.42
| -1.73
| -3.525217
| 157,600
|
COc1cccc([C@H](C[NH+]2CCN(C(=O)Nc3ccc(OC)cc3OC)CC2)OCc2ccc(C#N)cc2)c1
|
C23446803_decoy
|
WEE1
|
Decoy
| 0
| -9.25343
| -8.85
| -3.37
| -9.513773
| 116,510
|
CO[C@H]1CCC[C@H](C(=O)NCCc2c[nH+]c3c(OCc4cc(C)ccc4C)cccn23)C1
|
C39230896_decoy
|
MK14
|
Decoy
| 0
| -6.66115
| -5.74
| -1.53
| -3.636732
| 187,800
|
COc1ccc(COC[C@@H](O)C[NH+]2CCN(c3ccc(C(F)(F)F)c[nH+]3)CC2)cc1
|
C04324419_decoy
|
CXCR4
|
Decoy
| 0
| -8.16468
| -8.5
| -4.18
| -7.189956
| 85,638
|
CC(C)Cn1c(=O)c2ccccc2n2c(CCC(=O)NCCC[NH+]3CCN(c4ccccc4F)CC3)nnc12
|
C09968923_decoy
|
MK14
|
Decoy
| 0
| -7.97018
| -5.12
| -3.36
| -4.110029
| 164,899
|
Nc1nc(COC(=O)Cc2ccc(F)cc2)nc2sc3c(c12)CCCC3
|
C18266621_decoy
|
MK14
|
Decoy
| 0
| -8.27291
| -6.74
| -2.03
| -5.339367
| 178,292
|
Cc1oc(C[NH3+])cc1C[NH+](C)[C@H](C)c1ccc(Cl)cc1
|
C62019463_decoy
|
CXCR4
|
Decoy
| 0
| -7.88339
| -7.09
| -1.32
| -7.534744
| 83,221
|
CC1=C(C(=O)Nc2ccccc2C(C)C)[C@@H](c2ccsc2)NC(=S)N1
|
C23716415_decoy
|
MK14
|
Decoy
| 0
| -7.21079
| -6.25
| -0.72
| -3.933212
| 165,885
|
COc1ccc(OC)c(NC(=O)[C@H]2C[C@H](CC(C)C)[NH2+][C@]23C(=O)Nc2c(C)cc(Cl)cc23)c1
|
C08971012_decoy
|
MK14
|
Decoy
| 0
| -5.88709
| -6.55
| -2.84
| -3.553216
| 170,927
|
CCOC(=O)c1c(NCc2cc(Cl)cc(Cl)c2O)sc2c1CCCC2
|
C02060243_decoy
|
MK14
|
Decoy
| 0
| -10.3905
| -6.39
| -1.76
| -4.933858
| 169,122
|
Cc1c(O)c(CNC2CC(C)(C)[NH2+]C(C)(C)C2)cc2c3c(c(=O)oc12)CCCC3
|
C20623604_decoy
|
MK14
|
Decoy
| 0
| -7.0902
| -5.65
| -1
| -3.259655
| 160,712
|
CCOC(=O)[C@]1(c2ccccc2)[NH2+][C@H](c2ccc(N(C)C)cc2)[C@H]2C(=O)N(c3ccc(C)cc3)C(=O)[C@@H]21
|
C12497405_decoy
|
MK14
|
Decoy
| 0
| -6.77294
| -5.09
| -2.41
| -3.955777
| 190,177
|
N#CC1=C(N)Oc2cc(OC(=O)c3ccccc3F)ccc2[C@H]1c1cccc(OCc2ccc(F)cc2)c1
|
C38686878_decoy
|
WEE1
|
Decoy
| 0
| -9.81199
| -9.16
| -2.04
| -8.167529
| 116,835
|
NC(=O)NCc1ccc(NC(=O)/C=C/c2ccc3c(c2)OCO3)cc1
|
C67263818_decoy
|
MK14
|
Decoy
| 0
| -7.16447
| -4.86
| -0.28
| -4.112076
| 182,469
|
C/C=C(\C)C[NH+]1CCC(O)(c2ccc3oc(C(=O)Nc4ccc5c(c4)OCO5)cc3c2)CC1
|
C14990835_decoy
|
MK14
|
Decoy
| 0
| -9.56087
| -6.12
| -1.77
| -4.841974
| 176,130
|
NC(N)=NS(=O)(=O)c1ccc(/N=C/c2cccs2)cc1
|
C06057116_decoy
|
WEE1
|
Decoy
| 0
| -6.95731
| -8.58
| 0.08
| -6.839183
| 112,495
|
O=C(COc1ccc2cc(Br)ccc2c1Br)Nc1ccc([N+](=O)[O-])cc1
|
C12490745_decoy
|
MK14
|
Decoy
| 0
| -8.39825
| -5.4
| -2.86
| -4.984509
| 184,531
|
O=Cc1c(OS(=O)(=O)c2ccc(Br)cc2)ccc2ccccc12
|
C35521739_decoy
|
MK14
|
Decoy
| 0
| -8.26324
| -4.37
| -1.56
| -3.766804
| 179,401
|
Cc1cc(-c2nc(N)sc2C)cc2c1NC(=O)CC2
|
C41629223_decoy
|
WEE1
|
Decoy
| 0
| -8.8667
| -9.7
| -0.55
| -6.631994
| 112,627
|
Cc1sc2nc([C@@H](C)Sc3nnc(NCc4ccco4)s3)[nH]c(=O)c2c1C
|
C09724127_decoy
|
MK14
|
Decoy
| 0
| -9.53879
| -5.82
| -1.48
| -5.448102
| 175,876
|
CCC[C@@]12CN3C[C@@](CC)(CC[NH+](C1)[C@H]3c1ccccc1N)C2=O
|
C39951212_decoy
|
MK14
|
Decoy
| 0
| -5.40646
| -4.57
| -1.03
| -2.617705
| 158,191
|
CCCC[NH+](C)Cc1c(O)ccc2c(=O)c(Oc3ccccc3Br)c(C(F)(F)F)oc12
|
C01782074_decoy
|
MK14
|
Decoy
| 0
| -7.05776
| -5
| -1.94
| -3.598692
| 185,122
|
Cc1cc([N+](=O)[O-])ccc1-c1cc2ncnc(Cl)c2s1
|
C44747843_decoy
|
MK14
|
Decoy
| 0
| -6.55042
| -4.15
| -0.56
| -3.131379
| 188,507
|
CSC1=NC2=C(C(=O)CCC2)[C@H](c2ccc3c(c2)OCO3)C1C#N
|
C00121917_decoy
|
MK14
|
Decoy
| 0
| -6.52099
| -5
| -2.51
| -2.693344
| 174,831
|
O=C(NCc1ccc(OC(F)F)cc1)[C@H]1CN(C(=O)CCC2CCCC2)CC12CC[NH2+]CC2
|
C39673281_decoy
|
MK14
|
Decoy
| 0
| -8.25742
| -4.86
| -4.59
| -3.978657
| 180,005
|
COc1ccc2oc(=O)c(S(=O)(=O)c3ccc(Cl)c(Cl)c3)cc2c1
|
C15830804_decoy
|
MK14
|
Decoy
| 0
| -8.24986
| -4.46
| -1.76
| -3.375793
| 174,997
|
CCc1cccc(NC(=O)COC(=O)C[C@H](NC(N)=O)c2ccc(Cl)cc2)c1
|
C07508447_decoy
|
MK14
|
Decoy
| 0
| -6.49706
| -6.13
| -2.34
| -4.131279
| 159,529
|
CC(=O)Nc1ccc(NC(=O)c2ccccc2N(C)S(=O)(=O)c2ccc(C)cc2)cc1
|
C01118485_decoy
|
WEE1
|
Decoy
| 0
| -7.48468
| -8.23
| -1.95
| -7.907483
| 113,134
|
CC(C)Cc1ccc([C@H](C)C(=O)NC(=S)N(CCC(N)=O)Cc2ccccc2)cc1
|
C66200124_decoy
|
MK14
|
Decoy
| 0
| -8.4116
| -5.1
| -2.52
| -4.181872
| 178,721
|
C[C@@H]1CN(c2ccc(CNC(=O)N(C)[C@@H]3CCc4ccccc43)c[nH+]2)CCO1
|
C45875950_decoy
|
MK14
|
Decoy
| 0
| -6.94091
| -5.53
| -2.37
| -3.532876
| 190,993
|
CC[NH+](CC)CCC[NH2+]Cc1cc(Br)c(Br)o1
|
C50358447_decoy
|
MK14
|
Decoy
| 0
| -7.10488
| -4.54
| -2.11
| -2.937897
| 160,543
|
CCOC(=O)[C@H]1C=C(C)S[C@@H]1NC(=O)CSC1[NH+]=c2ccccc2=[NH+]1
|
C63772588_decoy
|
CXCR4
|
Decoy
| 0
| -9.5792
| -7.23
| -2.18
| -7.906633
| 85,525
|
CCOc1cccc2nc3c4c(n(Br)c(=O)c3cc12)C(=O)C[C@@H](c1ccccc1O)N4
|
C39452733_decoy
|
MK14
|
Decoy
| 0
| -7.70086
| -5.59
| -2.62
| -3.407394
| 170,607
|
Cc1ccc(NC(=O)[C@@H](C)Sc2nnc(COc3c(C)cccc3C)n2N)c(C)c1
|
C07517861_decoy
|
MK14
|
Decoy
| 0
| -8.40683
| -5.9
| -2.16
| -5.207008
| 190,427
|
Cc1ccc(C(=O)N[C@@H](C(=O)N/N=C\c2c(C)n(Cc3ccccc3C#N)c3ccccc23)C(C)C)cc1
|
C09886414_decoy
|
MK14
|
Decoy
| 0
| -6.61191
| -5.85
| -2.21
| -3.913544
| 162,526
|
CCC(=O)Nc1cccc(NC(=O)[C@H]2Cc3ccccc3CN2S(=O)(=O)c2ccc(C)cc2)c1C
|
C23184529_decoy
|
WEE1
|
Decoy
| 0
| -8.99197
| -3.26
| -3.55
| -4.600385
| 111,577
|
Cc1ccccc1CC(=O)N(c1ccccc1)[C@@H](C(=O)NC(C)(C)CC(C)(C)C)c1ccc([N+](=O)[O-])cc1
|
C36605579_decoy
|
MK14
|
Decoy
| 0
| -4.82917
| -4.44
| -4.64
| -2.944065
| 180,564
|
CC(C)NC(=O)CN(C)c1ccc(S(=O)(=O)NC(C)(C)C)cc1[N+](=O)[O-]
|
C16737960_decoy
|
MK14
|
Decoy
| 0
| -6.50487
| -6.15
| -4.48
| -3.908796
| 191,586
|
CCCN1C(=O)c2oc3ccc(Cl)cc3c(=O)c2[C@H]1c1ccc(Br)cc1
|
C40020730_decoy
|
MK14
|
Decoy
| 0
| -5.83851
| -4.79
| -2.93
| -2.899686
| 172,260
|
Cc1ccc2c(c1)/C(=N/NC(=O)[C@H](C)Oc1ccccc1)C(=O)N2CCCOc1ccc2ccccc2c1
|
C39987328_decoy
|
MK14
|
Decoy
| 0
| -8.31929
| -6.62
| -4.2
| -5.138137
| 180,359
|
COc1c(C)cc(S(=O)(=O)NCCC2=c3cc(Br)ccc3=[NH+][C@H]2C)c(C)c1C
|
C63515228_decoy
|
WEE1
|
Decoy
| 0
| -8.86258
| -8.82
| -1.4
| -8.250396
| 116,893
|
CC(C)CCOc1cccc([C@@H]2c3c(n[nH]c3-c3cc(Cl)ccc3[O-])C(=O)N2CCO)c1
|
C39897995_decoy
|
MK14
|
Decoy
| 0
| -6.6506
| -4.86
| -3.09
| -3.510685
| 186,243
|
O=C(CCCn1c(=O)c2cccn2c2ccc(Br)cc21)N1CCCCC1
|
C33332041_decoy
|
MK14
|
Decoy
| 0
| -6.07896
| -5.03
| -1.17
| -3.08094
| 185,090
|
CCC(=O)N1C[C@H](C(=O)NCCc2ccc(Br)cc2)C2(CC[NH2+]CC2)C1
|
C39652878_decoy
|
MK14
|
Decoy
| 0
| -6.6561
| -5.01
| -1.83
| -4.217004
| 173,346
|
CC[C@@H](C)[NH2+][C@H](CO)c1cc(Cl)c2c(c1)OCO2
|
C38116654_decoy
|
CXCR4
|
Decoy
| 0
| -7.6307
| -7.37
| -3.58
| -4.289085
| 85,402
|
COc1ccccc1[C@@H]1NCCc2c(OC)cccc21
|
C19625580_decoy
|
MK14
|
Decoy
| 0
| -8.00162
| -4.29
| -1.19
| -3.217728
| 185,777
|
CC(C)(C)[C@@H]1CCc2c(sc3c2C(=O)N[C@H](c2ccc4c(c2)OCO4)N3)C1
|
C05274740_decoy
|
WEE1
|
Decoy
| 0
| -9.9378
| -5.68
| 0.14
| -4.839052
| 116,673
|
O=C(N/N=C/c1cc(Cl)ccc1OCc1ccc(F)cc1Cl)c1cc(O)ccc1O
|
C13321344_decoy
|
MK14
|
Decoy
| 0
| -9.88624
| -6.48
| -1.42
| -5.419815
| 172,083
|
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