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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
⌀ |
|---|---|---|---|---|---|---|---|---|---|
C/C(=N\NC(=[NH2+])S[C@H]1CC(=O)N(c2ccc(Br)cc2)C1=O)c1ccc(O)cc1
|
C59489279_decoy
|
CXCR4
|
Decoy
| 0
| -8.62716
| -7.08
| -0.93
| -6.608322
| 82,670
|
Cc1ccc([C@H]2Cc3c(C(=O)N(C)Cc4cnn(C)c4)c(=O)cc(C)n3-c3ccccc3S2)s1
|
C12198777_decoy
|
MK14
|
Decoy
| 0
| -6.63563
| -4.88
| -2.37
| -3.134115
| 189,231
|
C=CCOc1cccc([C@@H]2c3c(-c4cc(C)c(C)cc4O)n[nH]c3C(=O)N2[C@@H]2CCS(=O)(=O)C2)c1
|
C38702261_decoy
|
MK14
|
Decoy
| 0
| -7.28866
| -4.98
| -2.85
| -3.429327
| 183,915
|
CC1(C)CCc2c(cc(OCC(=O)N[C@H]3CS(=O)(=O)C[C@@H]3O)c3c4c(c(=O)oc23)CCC4)O1
|
C09183771_decoy
|
MK14
|
Decoy
| 0
| -6.82129
| -6.4
| -0.69
| -4.52219
| 163,923
|
COc1ccc(F)cc1S(=O)(=O)NC[C@@H](c1ccc2c(c1)CCN2C)[NH+](C)C
|
C38670090_decoy
|
CXCR4
|
Decoy
| 0
| -8.50819
| -8.7
| -2.51
| -4.121596
| 84,115
|
O=C(N/N=C/c1c(F)c(F)c(F)c(F)c1F)c1ccc(Br)o1
|
C02745683_decoy
|
MK14
|
Decoy
| 0
| -6.73502
| -7.26
| -0.3
| -6.752439
| 158,885
|
O=C(Nc1ccccc1-c1nc2ccccc2s1)[C@H]1CCCCN1S(=O)(=O)c1cccs1
|
C10784657_decoy
|
MK14
|
Decoy
| 0
| -7.02209
| -5.01
| -3.53
| -4.314421
| 158,076
|
CCOc1ccc(N2C(=O)C[C@H](SCC3[NH+]=c4ccccc4=[NH+]3)C2=O)cc1
|
C63099025_decoy
|
CXCR4
|
Decoy
| 0
| -8.32381
| -8.85
| -2.9
| -3.904865
| 83,610
|
COc1ccc(C(=O)N/N=C(\[C@@H]2[NH+]=c3ccccc3=[NH+]C2=O)[C@@H](O)[C@H](O)CO)cc1
|
C40151256_decoy
|
CXCR4
|
Decoy
| 0
| -8.40488
| -9.23
| -1.39
| -4.117461
| 83,268
|
COc1ccc([C@@H](CC(=O)CC(=O)/N=C2/N[C@H](c3ccccc3)CS2)NC(=O)c2ccccc2)cc1
|
C59434839_decoy
|
WEE1
|
Decoy
| 0
| -8.1839
| -7.85
| -3.07
| -9.035296
| 114,050
|
CCc1ccccc1N(C(=O)c1nsc(Cl)c1Cl)[C@H](C(=O)NC1CCCC1)c1ccc(O)cc1
|
C13027214_decoy
|
MK14
|
Decoy
| 0
| -7.07421
| -4.33
| -2.48
| -3.551036
| 164,483
|
C[C@H](Sc1nnc(C(F)(F)F)n1N)C(=O)Nc1cc(Cl)c(Cl)cc1Cl
|
C36640289_decoy
|
WEE1
|
Decoy
| 0
| -9.20627
| -8.31
| -3.03
| -8.648552
| 115,287
|
CCOC(=O)C1=C(CN2CCN(C(=O)NC(C)C)CC2)N(CC)C(=O)N[C@H]1c1ccccc1C
|
C36003316_decoy
|
MK14
|
Decoy
| 0
| -6.60354
| -5.22
| -3.03
| -3.485935
| 163,097
|
O=C(CSc1nc(-c2ccc(Cl)cc2)n[nH]1)Nc1ccc2c(c1)OC1(CCCC1)O2
|
C25045948_decoy
|
MK14
|
Decoy
| 0
| -8.15085
| -7.16
| -3.27
| -5.677168
| 183,192
|
Cc1cc(C)nc(N/C(=N/C(=S)Nc2ccc(C)c(C)c2)NCCc2ccc(Cl)cc2)n1
|
C14157105_decoy
|
MK14
|
Decoy
| 0
| -7.39305
| -4.24
| -5.87
| -3.552101
| 160,739
|
C=CCN1C(=O)[C@@H](Cc2cc(C)cc(C)c2)Oc2cc(N)ccc21
|
C62496120_decoy
|
MK14
|
Decoy
| 0
| -8.00524
| -5.46
| -2.3
| -3.854799
| 159,868
|
O=C(N[C@H]1CS(=O)(=O)C[C@H]1Cl)Oc1ccc2ccccc2c1
|
C40169281_decoy
|
MK14
|
Decoy
| 0
| -7.53801
| -7.77
| -1.21
| -10.167596
| 177,356
|
O=C(Nc1ccc(Cl)nc1)N1CCN(Cc2ccc(Cl)s2)CC1
|
C65752875_decoy
|
MK14
|
Decoy
| 0
| -8.51175
| -4.33
| -1.71
| -3.624077
| 174,168
|
[O-]/C(=N\c1nnc(-c2ccccc2)s1)c1ccc(C[NH+]2CCCCC2)cc1
|
C25449606_decoy
|
MK14
|
Decoy
| 0
| -7.1624
| -4.92
| -1.83
| -4.471774
| 190,750
|
CC[C@H](C)c1ccc(-n2c(S[C@@H](C(=O)NC(N)=O)C(C)C)nc3ccccc3c2=O)cc1
|
C21231672_decoy
|
MK14
|
Decoy
| 0
| -6.31021
| -4.46
| -3.52
| -3.23064
| 193,138
|
O=C1OC(c2ccc(NC(=O)C(F)(F)F)cc2)(c2ccc(NC(=O)C(F)(F)F)cc2)c2ccccc21
|
C08435189_decoy
|
WEE1
|
Decoy
| 0
| -6.64088
| -5.29
| -1
| -4.004186
| 114,957
|
C#CCNC(=O)[C@@H](C)Oc1c(Br)cccc1C[C@H](C)[NH3+]
|
C48798055_decoy
|
MK14
|
Decoy
| 0
| -5.8217
| -5.68
| -1.89
| -3.474649
| 160,251
|
CCc1cc2c(C)cc(=O)oc2c(C[NH+](C)Cc2ccc3c(c2)OCCO3)c1O
|
C12972037_decoy
|
MK14
|
Decoy
| 0
| -5.91274
| -4.82
| -2.48
| -3.049485
| 161,583
|
CSc1nnc(-c2cc3ccccc3cc2O)n1C
|
C17747640_decoy
|
MK14
|
Decoy
| 0
| -7.84055
| -4.93
| 0.06
| -3.249052
| 170,663
|
COc1cc([C@@H]2Nc3c(OCc4ccccc4)cccc3[C@H]3C=CC[C@@H]32)ccc1O
|
C14459335_decoy
|
MK14
|
Decoy
| 0
| -6.59318
| -5.42
| -1.82
| -3.436728
| 178,142
|
Cc1ccccc1NC(=O)Nc1ccc(N2CCC(Cc3ccccc3)CC2)c(C(=O)N2CCCC2)c1
|
C00735874_decoy
|
WEE1
|
Decoy
| 0
| -8.92475
| -9.4
| -3.16
| -7.008297
| 116,938
|
Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3nc(-c4c[nH]c5ccccc45)cs3)C2)s1
|
C22691453_decoy
|
WEE1
|
Decoy
| 0
| -9.23812
| -9.05
| -3.42
| -7.437441
| 112,979
|
CC(C)c1cccc(C(C)C)c1NC(=O)N[C@@H](C(=O)Nc1c(C(C)C)cccc1C(C)C)C(C)C
|
C04577668_decoy
|
MK14
|
Decoy
| 0
| -6.41296
| -4.82
| -5.24
| -3.362667
| 178,672
|
O=C(Nc1ccc(C2=[NH+]CCN2)cc1)c1cccc(NC(=S)Nc2ccc(C3=[NH+]CCN3)cc2)c1
|
C01691355_decoy
|
CXCR4
|
Decoy
| 0
| -12.1408
| -7.88
| -1.07
| -9.831716
| 85,338
|
O=[N+]([O-])c1cccc(CNc2ncnc3c(Br)cccc23)c1
|
C67383789_decoy
|
MK14
|
Decoy
| 0
| -7.70401
| -8.15
| -0.77
| -7.269344
| 176,771
|
Cc1coc2cc3c(cc12)[C@@H](C)[C@@H](CC(=O)NCCC1=c2ccccc2=[NH+]C1)C(=O)O3
|
C63375381_decoy
|
MK14
|
Decoy
| 0
| -5.26718
| -5.8
| -2.78
| -3.129524
| 161,012
|
CC1CCN(S(=O)(=O)c2ccc(C(=O)N3CC[C@H](C)Sc4ccccc43)cc2)CC1
|
C17525525_decoy
|
MK14
|
Decoy
| 0
| -7.37937
| -5.01
| -1.3
| -3.958055
| 185,100
|
CS(=O)(=O)N1CCO[C@H](C[NH2+]C2CCC3(CC[NH2+]CC3)CC2)C1
|
C67654211_decoy
|
CXCR4
|
Decoy
| 0
| -8.81454
| -6.49
| -1.86
| -7.869002
| 85,136
|
O=C(NCC1CC[NH+](Cc2ccsc2)CC1)[C@H]1CC=CC[C@H]1C(=O)N1CCN(c2ncccn2)CC1
|
C39301921_decoy
|
MK14
|
Decoy
| 0
| -8.73054
| -5.14
| -5.23
| -3.917402
| 181,405
|
[NH3+][C@H]1C[C@@H]1NS(=O)(=O)c1cc(Br)ccc1Br
|
C36264009_decoy
|
MK14
|
Decoy
| 0
| -6.25977
| -3.63
| -1.45
| -2.576546
| 160,231
|
Cc1ccc([C@@H]2[C@@H]3[NH+]=c4ccccc4=C3CCN2S(=O)(=O)c2cc(C)c(C)cc2C)cc1
|
C63625015_decoy
|
MK14
|
Decoy
| 0
| -5.99072
| -4.83
| -1.98
| -2.7101
| 172,420
|
CC1(C)CC(=O)C2=C(C1)Nc1nnnn1[C@@H]2c1ccccc1OCc1ccccc1Cl
|
C40923239_decoy
|
MK14
|
Decoy
| 0
| -6.97501
| -4.37
| -2.35
| -3.121052
| 184,510
|
C#CC1(NS(=O)(=O)c2ccc(Sc3ccc(Cl)cc3)c([N+](=O)[O-])c2)CCCCC1
|
C08618015_decoy
|
MK14
|
Decoy
| 0
| -4.6046
| -5.31
| -1.4
| -2.983329
| 185,874
|
CC(C)c1ccc([C@@H](NC(=O)CN2C(=O)N[C@@](C)(c3ccc4c(c3)OCO4)C2=O)C(C)C)cc1
|
C19055593_decoy
|
MK14
|
Decoy
| 0
| -6.89671
| -7.78
| -2.23
| -5.307622
| 181,180
|
COC(=O)[C@H]1[C@@H]2C[C@@H]3c4[nH]c5ccccc5c4CC[NH+]3C[C@@H]2CC[C@@H]1O
|
C08612943_decoy
|
MK14
|
Decoy
| 0
| -9.71048
| -5.19
| -4.14
| -3.329105
| 175,128
|
CCc1cc(/C(Cc2nnc(-c3ccccc3)s2)=N\O)c(O)cc1O
|
C05505140_decoy
|
MK14
|
Decoy
| 0
| -6.58775
| -5.53
| -1.32
| -3.305055
| 165,166
|
O=C(N[C@H](C(=O)N/N=C/c1ccc([N+](=O)[O-])s1)[C@@H]1[NH+]=NC(=O)c2ccccc21)c1ccccc1
|
C38932732_decoy
|
MK14
|
Decoy
| 0
| -9.08616
| -5.66
| -1.77
| -5.512771
| 183,091
|
C[C@@]1(O)CC(=O)[C@@H](C(=O)Nc2ccccc2)[C@H](c2ccc(F)cc2)[C@@H]1C(=O)Nc1ccccc1
|
C35982201_decoy
|
WEE1
|
Decoy
| 0
| -7.46043
| -5.8
| -4.56
| -4.955349
| 115,132
|
CNC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)sc2c1CCCC2
|
C09599725_decoy
|
WEE1
|
Decoy
| 0
| -10.273
| -6.04
| -1.36
| -5.488403
| 115,064
|
Cc1ccc(F)c(C(=O)N2C[C@@H](C(=O)NCc3ccc(-n4cccc4)cc3)C3(CC[NH2+]CC3)C2)c1F
|
C39690164_decoy
|
MK14
|
Decoy
| 0
| -7.30671
| -6.31
| -2.13
| -4.542057
| 161,914
|
C[C@@H]1CCc2c(sc(NC(=O)CCCSc3ccc(F)cc3)c2-c2nc3ccccc3s2)C1
|
C36717810_decoy
|
MK14
|
Decoy
| 0
| -8.74767
| -6.36
| -2.81
| -5.353332
| 175,650
|
COc1cc(Cl)ccc1[C@@H]([NH3+])c1ccc2c(c1)OCCO2
|
C43565003_decoy
|
MK14
|
Decoy
| 0
| -5.37799
| -7.21
| -1.54
| -4.06598
| 159,095
|
O=C1N=C(N2CCN(c3ccccc3F)CC2)S/C1=C\C=C\c1ccccc1
|
C05373144_decoy
|
MK14
|
Decoy
| 0
| -7.65842
| -7.76
| -1.54
| -6.666784
| 179,379
|
C[C@H]1CCc2c(sc3nc(SCCC(=O)N4CCN(c5ccc(F)cc5)CC4)nc(N)c23)C1
|
C12521510_decoy
|
WEE1
|
Decoy
| 0
| -10.3125
| -9.65
| -1.43
| -12.862864
| 116,919
|
CC[C@@H]1CCc2c(sc3nc(CC(C)C)[nH]c(=O)c23)C1
|
C48412262_decoy
|
MK14
|
Decoy
| 0
| -8.34347
| -7.29
| -2
| -7.18251
| 185,853
|
C/C(=N\NC(N)=[NH2+])c1ccc(NC(=O)Nc2ccc(/C(C)=N/NC(N)=[NH2+])cc2)cc1
|
C13981739_decoy
|
CXCR4
|
Decoy
| 0
| -12.5587
| -6.68
| -2.34
| -4.622474
| 84,828
|
Cc1[nH]c2ccccc2c1/C=C1/C(=O)NC(=O)N(Cc2ccccc2)C1=O
|
C12372343_decoy
|
MK14
|
Decoy
| 0
| -7.31025
| -5.21
| -0.22
| -3.207373
| 192,730
|
CC(C)[C@@H](OC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1)C(=O)NC(N)=O
|
C22569725_decoy
|
MK14
|
Decoy
| 0
| -6.7014
| -4.98
| -1.99
| -3.541792
| 191,249
|
CC1=C(C(=O)OC(C)C)[C@@]2(C(=O)Nc3ccccc32)C(C(=O)OC(C)C)=C(N)O1
|
C01516880_decoy
|
MK14
|
Decoy
| 0
| -5.30005
| -4.65
| -0.84
| -2.771762
| 162,923
|
COc1ccc(CC[NH+]2CCC[C@H](C[NH+](C)Cc3c(OC)cc(OC)cc3OC)C2)cc1
|
C12053816_decoy
|
MK14
|
Decoy
| 0
| -8.37205
| -3.68
| -3.46
| -3.300366
| 160,078
|
Cc1ccc2cc([C@H](c3nnnn3C[C@@H]3CCCO3)N3CCN(Cc4ccccc4)CC3)c(=O)[nH]c2c1
|
C19940606_decoy
|
MK14
|
Decoy
| 0
| -7.40309
| -5.38
| -1.92
| -3.703277
| 164,340
|
CCn1c2ccccc2c2cc(/C=N/NC(=O)C[NH+]3CCN(Cc4ccc(Cl)cc4)CC3)ccc21
|
C19370484_decoy
|
MK14
|
Decoy
| 0
| -9.70417
| -5.35
| -1.14
| -4.288153
| 162,589
|
COc1ccc(CNC2=[NH+]CCNC23CCN(S(=O)(=O)c2ccc(C(C)C)cc2)CC3)cc1
|
C65074843_decoy
|
MK14
|
Decoy
| 0
| -6.52505
| -4.17
| -4.35
| -3.126553
| 176,869
|
Cc1c(Cc2ccccc2)sc(NC(=O)c2cc(Br)ccc2OC(C)C)c1C(N)=O
|
C14667581_decoy
|
WEE1
|
Decoy
| 0
| -9.93221
| -5.51
| -1.6
| -5.958627
| 115,373
|
CC(C)CCOc1cccc([C@@H]2C(C#N)=C(N)Oc3cc(OC(=O)[C@H]4COc5ccccc5O4)ccc32)c1
|
C38701122_decoy
|
MK14
|
Decoy
| 0
| -9.18124
| -7.71
| -1.94
| -6.026753
| 184,459
|
N#CC(C#N)=c1s/c(=C\c2ccc(Cl)c(F)c2)c(=O)n1C[C@@H]1CCCO1
|
C64109850_decoy
|
MK14
|
Decoy
| 0
| -8.62444
| -4.38
| -0.15
| -3.51527
| 192,115
|
O=S(=O)(/N=C1\[NH+]=c2ccccc2=[NH+][C@@H]1Nc1cccc(Br)c1)c1cccs1
|
C38975666_decoy
|
MK14
|
Decoy
| 0
| -7.09183
| -4.84
| -4.77
| -3.144262
| 162,086
|
C[NH2+][C@H](c1cc2[nH]c(=O)[nH]c2cc1Br)[C@@H]1CCOC1
|
C52094476_decoy
|
MK14
|
Decoy
| 0
| -6.30494
| -5.16
| -1.39
| -2.790818
| 159,713
|
Cc1cc(Br)cc2c1NC(=O)[C@H]2[NH2+]Cc1ccc(Br)cc1
|
C48746760_decoy
|
MK14
|
Decoy
| 0
| -10.2842
| -3.75
| -0.17
| -3.619719
| 171,911
|
COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C/c1ccc(C(F)(F)F)cc1
|
C12561840_decoy
|
MK14
|
Decoy
| 0
| -7.73567
| -7.19
| -3.3
| -5.347108
| 180,832
|
COC(=O)C1=C(C)N=C2SC=C(/C=C(\[O-])NCCc3ccccn3)N2[C@@H]1c1ccc(C(C)C)cc1
|
C36053523_decoy
|
WEE1
|
Decoy
| 0
| -9.44878
| -8.76
| -1.64
| -8.66283
| 116,636
|
Cc1ccc2c(c1)[C@@]1(C(=O)N2)[C@H]2C(=O)N(c3ccccc3C(F)(F)F)C(=O)[C@@H]2[C@@H]2CCC[NH+]21
|
C15998842_decoy
|
MK14
|
Decoy
| 0
| -5.93662
| -5.23
| -2.51
| -2.670714
| 192,380
|
[O-][S@+](CCSc1nnc(-c2ccc[nH]2)o1)c1cc(Cl)ccc1Cl
|
C40134586_decoy
|
MK14
|
Decoy
| 0
| -5.63987
| -4.71
| -2.49
| -2.798619
| 173,844
|
Cc1ccccc1CNC(=O)CSc1nnc2cc(C)c3ccccc3n12
|
C07246523_decoy
|
MK14
|
Decoy
| 0
| -8.54546
| -4.63
| -0.72
| -3.669351
| 190,763
|
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@@H]2c1cc(Br)c(OC)c(OC)c1
|
C01440249_decoy
|
MK14
|
Decoy
| 0
| -6.4038
| -4.86
| -0.53
| -3.294303
| 170,589
|
CC[C@@H]1CO[C@H](C)CN1S(=O)(=O)c1cc(N)ccc1C
|
C36128835_decoy
|
MK14
|
Decoy
| 0
| -7.30584
| -4.23
| -2.41
| -3.020003
| 171,585
|
CCOC(=O)c1ccc(NC(=O)[C@H]2C[C@H](Cc3ccccc3)[NH2+][C@]23C(=O)Nc2ccccc23)cc1
|
C08972200_decoy
|
WEE1
|
Decoy
| 0
| -7.28941
| -6.41
| -1.68
| -4.636797
| 115,804
|
Cc1ccc(C2=NN=C(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)C2)c(O)c1
|
C05343180_decoy
|
MK14
|
Decoy
| 0
| -9.50447
| -7.3
| -1.87
| -5.409557
| 190,714
|
[H]/N=C1C(=C\c2ccc(OC(=O)c3ccc(Cl)cc3)cc2)/C(=O)N=C2SC(S(C)(=O)=O)=NN2/1
|
C20207936_decoy
|
MK14
|
Decoy
| 0
| -8.77362
| -7.06
| -1.64
| -4.883311
| 192,916
|
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCC[NH+](C)C)[C@H]2c2cccc(Br)c2)cc1
|
C08905064_decoy
|
MK14
|
Decoy
| 0
| -9.2254
| -4.65
| -3.81
| -4.296288
| 164,539
|
O=C(c1ccccc1C(F)(F)F)N1CCN(C2=Nc3ccccc3Oc3ccccc32)CC1
|
C34812547_decoy
|
MK14
|
Decoy
| 0
| -7.97177
| -6.23
| -3.64
| -3.374342
| 185,044
|
CC[C@@]1(c2ccc(Cl)cc2)NC(=O)N(CC(=O)NC2CCCCC2)C1=O
|
C03464429_decoy
|
MK14
|
Decoy
| 0
| -6.63403
| -7.34
| -3.17
| -6.746162
| 188,000
|
Cc1ccc(NC(=O)c2ccnc(N3CCCC3)c2)cc1-c1ccc2cc[nH]c(=O)c2c1
|
CHEMBL498390_active
|
MK14
|
Active
| 1
| -9.02156
| -6.28
| -4.81
| -4.491811
| 157,336
|
O[C@](C1=c2ccccc2=[NH+]C1)(c1nc2ccccc2s1)C(F)(F)F
|
C63775550_decoy
|
MK14
|
Decoy
| 0
| -5.01789
| -6.06
| -0.86
| -3.713764
| 192,271
|
CC[C@@H](c1nnnn1C[C@@H]1CCCO1)N(Cc1ccc(C)cc1)Cc1cc2cc(OC)ccc2[nH]c1=O
|
C57641039_decoy
|
MK14
|
Decoy
| 0
| -7.08474
| -6.68
| -1.82
| -4.491547
| 164,361
|
C[C@H](NC(=O)c1ccc(Cl)cc1Cl)c1ccc2c(c1)OCCCO2
|
C31774891_decoy
|
MK14
|
Decoy
| 0
| -7.07352
| -5.58
| -1.17
| -3.272767
| 159,755
|
Cc1ccc2c(c1)/C(=N/NC(=O)[C@@H](C)Oc1ccccc1)C(=O)N2CCCOc1ccc2ccccc2c1
|
C39987327_decoy
|
MK14
|
Decoy
| 0
| -7.13069
| -6.65
| -2.44
| -4.934003
| 180,358
|
C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@H]2CC[C@]2(C)/C(=N/NC(N)=S)CC[C@@H]12
|
C35361477_decoy
|
MK14
|
Decoy
| 0
| -7.88251
| -5
| -0.54
| -2.748667
| 171,217
|
Cc1ccc(NCc2cn3cc(Cl)ccc3n2)cc1F
|
C66863031_decoy
|
MK14
|
Decoy
| 0
| -7.58311
| -4.53
| -0.79
| -3.257827
| 185,870
|
C#Cc1cccc(NC(=O)N(CCC)Cc2nc3cc(Cl)ccc3c(=O)[nH]2)c1
|
C43982974_decoy
|
MK14
|
Decoy
| 0
| -7.6084
| -6.88
| -1.99
| -4.60199
| 188,005
|
CCC[NH+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(C)cc1)C[C@H](O)COc1ccccc1C
|
C36316054_decoy
|
MK14
|
Decoy
| 0
| -9.70449
| -4.08
| -3.87
| -4.34707
| 167,304
|
C#CCNC(=O)CNC(=O)Nc1nnc(C23CC4CC(CC(C4)C2)C3)s1
|
C51616624_decoy
|
MK14
|
Decoy
| 0
| -8.21289
| -5
| -2.33
| -4.847823
| 166,507
|
CC[NH+](CC)[C@@H](CNC(=O)NNC(=O)COc1ccc(C#N)cc1)CC(C)C
|
C45538641_decoy
|
MK14
|
Decoy
| 0
| -6.98145
| -4.72
| -3.33
| -3.459605
| 183,610
|
Cc1ccc(S(=O)(=O)N(C)Cc2ccc(C(=O)NNC(=O)Cc3coc4cc(C)ccc34)cc2)cc1
|
C02636033_decoy
|
WEE1
|
Decoy
| 0
| -8.67265
| -9.96
| -2.19
| -7.790459
| 111,805
|
CN(C)[C@H](C(=O)NNc1c(Cl)cc(Cl)cc1Cl)c1ccccc1
|
C58369723_decoy
|
MK14
|
Decoy
| 0
| -9.70414
| -4.59
| -1.35
| -5.967974
| 178,909
|
CCCN(CCC(=O)NC1CC[NH+](Cc2ccccc2)CC1)C(=O)NC12CC3CC(CC(C3)C1)C2
|
C34945940_decoy
|
MK14
|
Decoy
| 0
| -7.2764
| -5.12
| -3.31
| -3.153402
| 189,690
|
c1ccc([C@@H](c2ccco2)N2CN[C@H](c3ccccc3)[C@@H]2c2c[nH]c[nH+]2)cc1
|
C65459101_decoy
|
MK14
|
Decoy
| 0
| -5.78765
| -5.01
| -2.75
| -2.874073
| 173,663
|
C=CCNC(=O)Nc1ccc(NC(=O)c2ccccc2SCC(=O)N2CCc3ccccc32)cc1
|
C32938687_decoy
|
WEE1
|
Decoy
| 0
| -9.14023
| -8.74
| -2.9
| -7.853124
| 114,583
|
Brc1cc(/C=N/c2ccc(Nc3ccccc3)cc2)oc1N1CCOCC1
|
C59678249_decoy
|
MK14
|
Decoy
| 0
| -7.10305
| -4.87
| -1.06
| -3.780363
| 165,517
|
CSc1nn(C[NH+]2CCC[C@H](NC(=O)[C@H]3CCCN(C(=O)OC(C)(C)C)C3)C2)c(=S)s1
|
C40149232_decoy
|
MK14
|
Decoy
| 0
| -8.57241
| -4.55
| -3.46
| -3.387159
| 183,156
|
O=c1[nH]c(NC2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)nc2c1CCCC2
|
C15879939_decoy
|
WEE1
|
Decoy
| 0
| -8.43222
| -6.1
| -4.01
| -4.833562
| 113,276
|
COc1ccc(N2C(=O)NC(=O)/C(=C\c3ccc(C(C)C)cc3)C2=O)cc1
|
C01192490_decoy
|
MK14
|
Decoy
| 0
| -8.26499
| -5.42
| -0.56
| -3.742653
| 176,725
|
CCc1ccccc1OC[C@H]1NN[C@@H](SCc2cc(=O)c3cccc(F)c3[nH]2)N1CC
|
C63686639_decoy
|
MK14
|
Decoy
| 0
| -7.59859
| -5.48
| -1.93
| -3.973541
| 178,568
|
CCC[C@@H](NC(=O)NCc1ccc(F)cc1)C(=O)NC[C@@H](c1ccsc1)[NH+](C)C
|
C46729372_decoy
|
MK14
|
Decoy
| 0
| -8.71012
| -4.82
| -2.76
| -3.495642
| 174,402
|
COc1ccc(-n2ccnc2S[C@H](C)C(=O)NC(=O)NC23CC4CC(CC(C4)C2)C3)cc1
|
C21492520_decoy
|
WEE1
|
Decoy
| 0
| -9.29294
| -8.62
| -4.2
| -10.488693
| 110,979
|
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