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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
⌀ |
|---|---|---|---|---|---|---|---|---|---|
COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2C[C@@H]([NH2+]CCc3c[nH]cn3)C[C@@H](CC(C)C)[NH+]21
|
C08636169_decoy
|
MK14
|
Decoy
| 0
| -7.23237
| -5.14
| -3.87
| -3.632572
| 167,174
|
O=C(COC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1F)NC(=O)Nc1ccc2c(c1)OCCO2
|
C15623827_decoy
|
MK14
|
Decoy
| 0
| -6.32747
| -6.29
| -2.25
| -3.743595
| 164,290
|
Cc1ccc(-c2nnc(S[C@@H](C)C(=O)Nc3nc(-c4ccc(F)c(F)c4)cs3)n2N)cc1
|
C10784740_decoy
|
MK14
|
Decoy
| 0
| -8.15299
| -6.15
| -1.2
| -4.505756
| 193,139
|
CC(C)C[NH2+]Cc1cc(Cl)cc(Cl)c1O[C@@H](C)C(N)=O
|
C62732936_decoy
|
CXCR4
|
Decoy
| 0
| -8.86323
| -7.3
| -1.83
| -10.009943
| 84,530
|
CCNC(=O)NC(=O)[C@H](C)Sc1nc2sc3c(c2c(=O)n1-c1ccccc1F)CCCC3
|
C09332305_decoy
|
WEE1
|
Decoy
| 0
| -8.92395
| -9.18
| -3.85
| -9.652402
| 113,169
|
O=C(NCc1nc(-c2ccccc2)cs1)c1ccc(C[NH+]2CCC[C@H]2CO)[nH]c1=O
|
C14994954_decoy
|
MK14
|
Decoy
| 0
| -9.19869
| -5.82
| -1.85
| -4.722698
| 169,928
|
CC(C)(C)c1cc(O)c(O)c(C[NH+]2CCN(Cc3ccc4c(c3)CCO4)CC2)c1
|
C23855000_decoy
|
MK14
|
Decoy
| 0
| -8.27012
| -5.54
| -1.42
| -3.920286
| 168,484
|
CC[C@@H](NC(=O)CN1C(=O)N[C@]2(C[C@H](C)CC(C)(C)C2)C1=O)c1ccccc1OC
|
C46729634_decoy
|
MK14
|
Decoy
| 0
| -6.18535
| -4.9
| -2.37
| -3.80795
| 161,662
|
CC(C)[C@@]12CN3C[C@@](C(C)C)(C[NH+](C1)[C@H]3[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C2=O
|
C19323209_decoy
|
CXCR4
|
Decoy
| 0
| -9.66865
| -7.2
| -1.62
| -4.054054
| 83,262
|
COc1cc(C[NH+]2CCOc3c(O)cc(-c4cccnc4)cc3C2)cc(OC)c1
|
C12162687_decoy
|
MK14
|
Decoy
| 0
| -8.84152
| -5.21
| -0.77
| -4.269541
| 161,579
|
O=C(c1ccc([N+](=O)[O-])cc1)n1c(=S)oc2cc(Cl)ccc21
|
C06241755_decoy
|
MK14
|
Decoy
| 0
| -6.56214
| -7.93
| -1.24
| -11.397395
| 171,729
|
CC(=O)c1cccc(NC(=O)CN2c3ccccc3[C@H](/C=C(\C#N)C3[NH+]=c4ccccc4=[NH+]3)[C@H]2C)c1
|
C39934712_decoy
|
MK14
|
Decoy
| 0
| -7.17234
| -1.41
| -2.09
| -2.718912
| 167,052
|
O=C(NCc1ccccc1-n1cccn1)Nc1nnc(-c2ccccn2)s1
|
C62648944_decoy
|
WEE1
|
Decoy
| 0
| -6.38847
| -7.64
| -0.17
| -6.164919
| 112,281
|
C=C(C)[C@@H]1CC=C(C)/C(=N/NC(=O)CCCNc2cccc(C)c2)C1
|
C04457694_decoy
|
MK14
|
Decoy
| 0
| -7.8794
| -3.81
| -1.54
| -3.378772
| 188,241
|
[NH3+][C@@H]1C2=CC=C(c3cc[nH+]cc3)N[C@@H]2S[C@@H]1C(=O)Nc1nnc(SCc2ccc(Cl)cc2)s1
|
C38999178_decoy
|
MK14
|
Decoy
| 0
| -10.5393
| -5.69
| -2.81
| -4.522312
| 163,529
|
CCc1nc(C)c(C[NH+]2CCn3c(CC(C)(C)C)nc(Cc4ccc(OC)cc4)c3C2)[nH]1
|
C14535818_decoy
|
MK14
|
Decoy
| 0
| -6.41877
| -6.35
| -3.76
| -4.416696
| 187,784
|
Cc1cccc(N2C[C@@H](C(=O)Nc3c(C(=O)Nc4ccc5c(c4)OCO5)oc4ccccc34)CC2=O)c1
|
C10246864_decoy
|
WEE1
|
Decoy
| 0
| -8.03792
| -10.94
| -3.7
| -8.784463
| 114,219
|
Cc1cc(Br)c(NC(=O)[C@@H]2C[C@@H](O)C[NH2+]2)c(Br)c1
|
C20504198_decoy
|
MK14
|
Decoy
| 0
| -7.5155
| -4.38
| -1.25
| -4.395622
| 160,226
|
CCC[C@@H](C)C(=O)N1C[C@@H](C(=O)NCCc2ccc(Br)cc2)C2(CC[NH2+]CC2)C1
|
C39652834_decoy
|
MK14
|
Decoy
| 0
| -6.79422
| -4.44
| -2.51
| -3.35637
| 168,799
|
O=C(CNC(=O)c1cccc2ccccc12)N/N=C/c1cccc2ccccc12
|
C04282364_decoy
|
MK14
|
Decoy
| 0
| -8.21661
| -3.69
| -1.47
| -3.529953
| 177,673
|
C=CCn1/c(=N/C(=O)[C@H]2CCCN2S(=O)(=O)c2ccc(C)cc2)sc2cc(SC)ccc21
|
C08841379_decoy
|
MK14
|
Decoy
| 0
| -9.04197
| -4.29
| -2.46
| -4.023316
| 170,328
|
Cc1c(C(=O)Nc2cccc(Cl)c2)oc2c1/C(=N/NC(=O)Cc1ccc([N+](=O)[O-])cc1)CCC2
|
C40814614_decoy
|
MK14
|
Decoy
| 0
| -8.96647
| -7.13
| -3.35
| -4.980425
| 163,107
|
C=C(C)COc1ccc2c(c1C)O/C(=C\c1ccccc1)C2=O
|
C41431552_decoy
|
MK14
|
Decoy
| 0
| -7.48484
| -4.94
| -0.01
| -3.452095
| 187,614
|
O=C(NCc1ccc(F)cc1)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[NH+](Cc3ccc(Cl)cc3)C[C@H]12
|
C35894724_decoy
|
MK14
|
Decoy
| 0
| -6.89416
| -6.53
| -5.09
| -4.36404
| 176,208
|
COC(=O)[C@@H]1CC2=C3CC=CC=C3N=C2[C@H]2C[C@@H]([NH+]3CC[C@@H](O)C3)C[C@@H](c3cccc(OC)c3)N21
|
C39560887_decoy
|
MK14
|
Decoy
| 0
| -6.55479
| -5.16
| -2.46
| -3.223311
| 161,201
|
CCOc1ccc(Cc2c(C)nc(Nc3ccccc3)[nH]c2=O)cc1
|
C16809667_decoy
|
MK14
|
Decoy
| 0
| -7.08445
| -7.17
| -1.19
| -9.190035
| 186,987
|
Cc1cccc(S(=O)(=O)/N=C2\N=c3ccccc3=[NH+][C@@H]2Nc2ccc(OC(F)(F)F)cc2)c1
|
C38974750_decoy
|
MK14
|
Decoy
| 0
| -5.55871
| -5.39
| -2.14
| -3.038145
| 165,216
|
CC(C)NC(=O)C1CCN(C(=O)NCC2(c3ccc(Cl)cc3)CC2)CC1
|
C67470063_decoy
|
MK14
|
Decoy
| 0
| -7.70981
| -5.65
| -2.75
| -4.686818
| 180,269
|
CCCC[C@@H](C)C(=O)N1C[C@@H](C(=O)NCC[NH+](C)C)C2(CC[NH2+]CC2)C1
|
C39626429_decoy
|
CXCR4
|
Decoy
| 0
| -8.58178
| -7.31
| -1.47
| -9.261533
| 85,004
|
CC(C)CN1C(=O)[C@H](C(C)C)[NH2+]C12CCN(S(=O)(=O)c1cccc(Cl)c1)CC2
|
C36014258_decoy
|
MK14
|
Decoy
| 0
| -6.22271
| -4.93
| -2.45
| -3.304299
| 161,006
|
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)/C(=N/NC(N)=O)CC[C@@H]32)C1
|
C04897147_decoy
|
MK14
|
Decoy
| 0
| -6.96826
| -5.23
| -2.12
| -3.232745
| 176,979
|
Cc1ccc(-c2nc(C[NH2+]C(C)(C)c3ccc4c(c3)OCO4)cs2)o1
|
C64343938_decoy
|
MK14
|
Decoy
| 0
| -6.99941
| -4.77
| -3.55
| -3.424414
| 166,012
|
COc1ccc([C@@H](CNC(=O)c2ccc(S(=O)(=O)c3ccc(Cl)cc3)o2)[NH+]2CCCCC2)cc1
|
C40322052_decoy
|
MK14
|
Decoy
| 0
| -10.0983
| -5.07
| -3.66
| -5.193996
| 161,464
|
O=C(Nc1ccc(N2CCN(C(=O)c3cccc(Cl)c3)CC2)[nH+]c1)Nc1ccc(F)cc1F
|
C37588276_decoy
|
WEE1
|
Decoy
| 0
| -8.96161
| -9.75
| -2.25
| -6.599251
| 112,123
|
Cc1ccc(Nc2nc(N)nc(C[NH+]3CCN(Cc4nc(=O)c5c(C)c(C)sc5[nH]4)CC3)n2)cc1
|
C22786127_decoy
|
MK14
|
Decoy
| 0
| -9.99428
| -6.43
| -2.43
| -4.821258
| 183,643
|
c1ccc2c(CCNc3c4ccccc4[nH+]c4ccccc34)c[nH]c2c1
|
C04073156_decoy
|
MK14
|
Decoy
| 0
| -5.48486
| -6.45
| -1.96
| -3.408156
| 165,845
|
O=C(OC[C@H]1CO[C@@]2(O1)C(=O)Nc1ccccc12)c1ccccc1O
|
C04717258_decoy
|
MK14
|
Decoy
| 0
| -5.64401
| -5.74
| -2.58
| -2.896409
| 182,275
|
CCc1cc([C@@H](C[NH3+])Cc2cc(Cl)ccc2OC)ccc1OC
|
C57762782_decoy
|
MK14
|
Decoy
| 0
| -7.92393
| -7.28
| -2.67
| -7.685105
| 165,865
|
Cc1ccc(S(=O)(=O)N(CC(=O)N/N=C/c2ccc(OCC(N)=O)cc2)Cc2ccccc2)cc1
|
C02173216_decoy
|
MK14
|
Decoy
| 0
| -8.10934
| -5.54
| -4.51
| -5.51985
| 166,373
|
O[C@H](COc1ccc(OC[C@@H](O)CN2CCN(c3cccc[nH+]3)CC2)cc1)CN1CCN(c2cccc[nH+]2)CC1
|
C00820863_decoy
|
MK14
|
Decoy
| 0
| -9.7221
| -5.63
| -3.6
| -5.115731
| 163,205
|
O=[N+]([O-])c1cccc([C@@H]2c3cccn3CCC[NH+]2Cc2cccc(O)c2O)c1
|
C35790063_decoy
|
MK14
|
Decoy
| 0
| -5.10709
| -5.48
| -1.78
| -3.364931
| 161,339
|
Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)[C@H]2c2ccc(C(C)(C)C)cc2)s1
|
C08845806_decoy
|
MK14
|
Decoy
| 0
| -7.15505
| -5.9
| -4.02
| -3.544821
| 168,037
|
C#CCOC[C@@H](O)C[NH+](Cc1ccccc1)Cc1nc2scc(-c3ccccc3C)c2c(=O)[nH]1
|
C36207663_decoy
|
MK14
|
Decoy
| 0
| -9.41357
| -6.33
| -4.55
| -5.962667
| 174,290
|
O=C(CSc1c(Cl)cccc1Cl)NNC(=O)c1ccc(Cl)cc1
|
C05038095_decoy
|
MK14
|
Decoy
| 0
| -8.97629
| -4.28
| -3.43
| -3.836156
| 169,725
|
Cc1ccc2c(=O)c3c(oc2c1C)C(=O)N(Cc1ccco1)[C@H]3c1ccc(Cl)cc1
|
C40062753_decoy
|
MK14
|
Decoy
| 0
| -5.44824
| -5.83
| -2.82
| -3.53873
| 170,057
|
Cc1cc(O)c(C2=NN=C3C(=O)N(Cc4cccnc4)[C@@H](c4ccc(C(C)C)cc4)[C@H]32)cc1Cl
|
C09124348_decoy2
|
MK14
|
Decoy
| 0
| -6.34248
| -5.53
| null | -3.310455
| 184,571
|
Fc1ccccc1[C@H]1C2=C(Nc3nnnn31)c1cc(Cl)ccc1O[C@H]2c1cccc(Cl)c1
|
C28057722_decoy
|
MK14
|
Decoy
| 0
| -7.34804
| -6.19
| -3.09
| -3.243835
| 170,498
|
CC1(C)C(=O)Nc2ccccc2N1C(=O)COC(=O)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1
|
C09442281_decoy
|
MK14
|
Decoy
| 0
| -7.00489
| -7.76
| -2.97
| -4.82432
| 193,083
|
CC#CCN1C(=O)N[C@](CCCc2ccccc2)(C2CC[NH+](Cc3cccc4cccnc34)CC2)C1=O
|
C12098605_decoy
|
MK14
|
Decoy
| 0
| -7.63668
| -4.95
| -4.88
| -4.039862
| 167,276
|
C[C@H]1C[C@@H](OC[C@H](O)C[NH+]2CCN(c3cccc[nH+]3)CC2)CC(C)(C)C1
|
C05073746_decoy
|
MK14
|
Decoy
| 0
| -7.90995
| -6.41
| -3.8
| -4.032661
| 167,973
|
Cc1ccc(C(=O)N2C[C@H](C(=O)N[C@H]3CCCC[C@@H]3C)C3(CC[NH2+]CC3)C2)cc1
|
C39635689_decoy
|
MK14
|
Decoy
| 0
| -9.29578
| -5.3
| -3.88
| -3.728325
| 173,341
|
CC1=c2cccc(Cl)c2=[NH+][C@H]1[C@@H]1C[C@H]2CN(C)C(=O)[C@]23CCC[NH+]13
|
C64045358_decoy
|
CXCR4
|
Decoy
| 0
| -8.4179
| -8.95
| -0.62
| -6.758337
| 83,682
|
CCOC(=O)[C@@H]1[C@H](c2ccc(O)c(OC)c2)c2c(O)n[nH]c2C[C@@]1(C)O
|
C05543762_decoy
|
MK14
|
Decoy
| 0
| -6.32316
| -4.52
| -0.55
| -2.90297
| 183,050
|
CC1=C2C[C@H]3[C@@H](C[C@@]2(C)CCC1)OC(=O)[C@@H]3C[NH+]1CCC([NH+]2CCCCC2)CC1
|
C04086592_decoy
|
CXCR4
|
Decoy
| 0
| -10.0309
| -9.36
| -1.28
| -8.575825
| 83,587
|
COc1cccc(/C=C2\S/C(=N\c3ccccc3Cl)NC2=O)c1O
|
C03900528_decoy
|
MK14
|
Decoy
| 0
| -5.08885
| -8.1
| -0.04
| -3.505443
| 186,822
|
C[NH+](Cc1cccc(OC[C@H]2CCCN(C(=O)c3cn4ccsc4n3)C2)c1)Cc1ccc2ncccc2c1
|
C12246357_decoy
|
WEE1
|
Decoy
| 0
| -8.76869
| -5.1
| -3.26
| -5.176656
| 111,963
|
O=C([C@H]1N=NC2=C1CCC2)N1CCC(N2c3ccc(F)cc3N[C@H]2C2CCC2)CC1
|
C64152339_decoy
|
MK14
|
Decoy
| 0
| -6.24686
| -6.11
| -0.33
| -3.247821
| 175,318
|
O=C(Nc1ccc2c(c1)OCO2)C1CC[NH+]([C@H](C(=O)c2c[nH]c3ccccc23)c2ccccc2)CC1
|
C08881015_decoy
|
WEE1
|
Decoy
| 0
| -7.85832
| -10.34
| -5.65
| -8.26292
| 114,904
|
C[C@H](Nc1ccc(O)cc1[N+](=O)[O-])c1ccc(I)cc1
|
C37320885_decoy
|
MK14
|
Decoy
| 0
| -5.27136
| -4.61
| -1.26
| -2.624641
| 176,701
|
Cc1cc2nc(C)c(=O)n(CC(=O)NCCC3=c4ccccc4=[NH+]C3)c2cc1C
|
C64491192_decoy
|
MK14
|
Decoy
| 0
| -6.593
| -1.52
| -1.35
| -2.431732
| 161,614
|
CCOC(=O)C1=C(COC(=O)CN2C(=O)c3ccccc3S2(=O)=O)NC(=O)N[C@H]1c1ccccc1
|
C22025216_decoy
|
MK14
|
Decoy
| 0
| -5.18758
| -6.21
| -1.61
| -3.429906
| 164,294
|
O=S(=O)(Oc1ccccc1)c1cc(Cc2ccccc2)ccc1N1CC[NH2+][C@H](c2ccccc2O)C1
|
C39530366_decoy
|
WEE1
|
Decoy
| 0
| -9.337
| -9.7
| -3.36
| -9.165888
| 111,480
|
CCN(C1CC[NH+](Cc2cc(C(C)C)c(C)cc2O)CC1)S(C)(=O)=O
|
C66859463_decoy
|
CXCR4
|
Decoy
| 0
| -9.4563
| -8.26
| -1.26
| -10.042931
| 82,925
|
C[C@H](Sc1nnc([C@H](C)[NH+](C)C)n1-c1ccc(F)cc1)C(=O)c1cccc(Cl)c1
|
C12557987_decoy
|
CXCR4
|
Decoy
| 0
| -8.31933
| -8.26
| -3.92
| -10.254493
| 85,750
|
O=C(NCc1c(F)cccc1F)c1cc(C(=O)c2ccccc2F)c[nH]1
|
CHEMBL1171612_active
|
MK14
|
Active
| 1
| -7.9557
| -5.7
| -1.83
| -3.891623
| 157,584
|
O=C1CN(c2ccc(NC(=O)[C@H]3CCCN(C(=O)c4ccc(Cl)c(Cl)c4)C3)cc2)CCN1
|
C46815489_decoy
|
WEE1
|
Decoy
| 0
| -10.0204
| -5.69
| -3.96
| -5.408426
| 113,294
|
Cc1ccc2c(c1)[C@@H]1C[NH+](C)CC[C@@H]1N2C(=S)NC(=O)c1ccc(Cl)cc1Cl
|
C12651304_decoy
|
MK14
|
Decoy
| 0
| -6.77412
| -5.28
| -0.18
| -3.678824
| 172,150
|
COc1ccccc1C[C@H](C)NC(=O)[C@H]1CN(C(=O)Cc2cccc(C)c2)CC12CC[NH2+]CC2
|
C39686758_decoy
|
WEE1
|
Decoy
| 0
| -7.78428
| -8.61
| -1.92
| -7.393783
| 112,188
|
CCOc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(OC)c(Cl)c2)cc1OC
|
C21220724_decoy
|
MK14
|
Decoy
| 0
| -5.55138
| -4.6
| -2.11
| -2.80677
| 165,693
|
CC[C@@H]1C[C@H](C(F)(F)F)n2nc(C(=O)NC[C@@H](c3ccc(C)cc3)[NH+](C)C)cc2N1
|
C19520596_decoy
|
MK14
|
Decoy
| 0
| -7.71718
| -6.39
| -3.01
| -5.236471
| 183,537
|
C/C(=N\NS(=O)(=O)c1ccc(CC(C)C)cc1)c1ccc(NC(=O)c2ccoc2C)cc1
|
C20296001_decoy
|
MK14
|
Decoy
| 0
| -7.48104
| -5.65
| -3.52
| -4.148122
| 191,489
|
Cc1ccc(OCCC(=O)NCc2cc[nH+]c(N3CC[NH+](C)CC3)c2)cc1C
|
C48336389_decoy
|
CXCR4
|
Decoy
| 0
| -7.87011
| -6.95
| -1.9
| -6.311764
| 85,150
|
CC(=O)N[C@H]1Nc2ccc(CC(=O)NCCC3=c4cc(Cl)ccc4=[NH+]C3)cc2S1
|
C64491147_decoy
|
MK14
|
Decoy
| 0
| -9.55404
| -9.31
| -3.67
| -6.885494
| 163,419
|
C[C@H](NS(=O)(=O)c1c(N)cc(Br)cc1Br)c1ccsc1
|
C61360520_decoy
|
MK14
|
Decoy
| 0
| -6.52146
| -3.95
| -2.1
| -2.831125
| 172,219
|
COc1c(Cl)cc(/C=N/N=C2\NC(=O)[C@@H](CC(=O)Nc3ccccc3)S2)cc1Cl
|
C26464963_decoy
|
MK14
|
Decoy
| 0
| -8.96442
| -6.58
| -1.33
| -5.410913
| 175,892
|
CC[C@H](c1nnnn1C(C)(C)CC)[NH+](Cc1ccc2c(c1)OCO2)Cc1cc2c(C)ccc(C)c2[nH]c1=O
|
C13065178_decoy
|
MK14
|
Decoy
| 0
| -6.41162
| -5.31
| -2.31
| -3.540833
| 162,388
|
CC1=C(C(=O)OC2CCCC2)[C@@H](c2cccs2)C2=C(CC(C)(C)CC2=O)N1
|
C19855520_decoy
|
MK14
|
Decoy
| 0
| -7.35586
| -4.39
| -0.97
| -3.126067
| 185,446
|
CONC(=O)c1ccc(C)c(Nc2nc(N3CCCN(C)CC3)nc(N(C)CC(C)(C)C)c2C#N)c1
|
CHEMBL196741_active
|
MK14
|
Active
| 1
| -7.33862
| -6.79
| -2.4
| -5.925799
| 157,197
|
CCOc1ccc(-n2c(N/N=C/C=C/c3ccccc3OC)nc3c(c2=O)C(C)(C)Cc2ccccc2-3)cc1
|
C40034852_decoy
|
MK14
|
Decoy
| 0
| -7.2155
| -5.46
| -3.53
| -3.468766
| 180,360
|
CCOC(=O)/C=C/c1ccc(NC(=O)N2CCC(c3ccccc3)CC2)cc1
|
C59039928_decoy
|
MK14
|
Decoy
| 0
| -6.38372
| -5.24
| -1.46
| -3.726377
| 190,868
|
C=CCc1ccc(OCCOc2c(Cl)cc(/C=C3/C(=[NH2+])N4OC(C)=CC4=NC3=O)cc2OC)c(OC)c1
|
C20236175_decoy
|
MK14
|
Decoy
| 0
| -7.60464
| -5.64
| -2.05
| -4.073708
| 181,567
|
Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)N[C@@H](C)c3ccc4c(c3)OCCCO4)c2)cc1F
|
C32284616_decoy
|
WEE1
|
Decoy
| 0
| -9.09597
| -5.19
| -2.59
| -5.53909
| 112,987
|
COc1ccc([C@H]2C(C#N)=C(N)O[C@@H]3N=NC(C)=C23)cc1COc1cccc(C(F)(F)F)c1
|
C39140859_decoy
|
MK14
|
Decoy
| 0
| -6.05882
| -6.64
| -0.12
| -3.695147
| 191,643
|
CC(C)Sc1nc2c(c(=O)[nH]1)[C@@H](c1ccc(Br)cc1)C1=C(CCCC1=O)N2
|
C17113598_decoy
|
WEE1
|
Decoy
| 0
| -8.56391
| -4.99
| -3.05
| -3.905304
| 116,671
|
O=C(CSc1n[nH]c(N/N=C/c2cc(Br)ccc2O)n1)Nc1ccc(F)c(F)c1
|
C59016982_decoy
|
MK14
|
Decoy
| 0
| -6.93095
| -5.99
| -2.13
| -4.029803
| 191,969
|
COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)Nc1ccc(Cl)cc1C(=O)[O-]
|
C13260177_decoy
|
WEE1
|
Decoy
| 0
| -8.0149
| -9.16
| -3.34
| -7.408055
| 116,619
|
CCOc1cc(C[NH2+]C[C@H]2CCCN2CC)cc(Cl)c1OCc1c(F)cccc1Cl
|
C40720539_decoy
|
MK14
|
Decoy
| 0
| -7.56356
| -6.59
| -2.8
| -6.586923
| 160,061
|
Cc1cccc(C(=O)NC(Nc2nc3ccc(S(C)(=O)=O)cc3s2)(C(F)(F)F)C(F)(F)F)c1
|
C02050335_decoy
|
WEE1
|
Decoy
| 0
| -7.45509
| -9.35
| -3.78
| -8.563874
| 111,804
|
COc1ccc([C@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccc(C(C)(C)C)cc2)C3)cc1Br
|
C20881957_decoy
|
MK14
|
Decoy
| 0
| -6.29446
| -4.86
| -1.14
| -2.928319
| 193,445
|
O=S(=O)(NC[C@H]1CCCO1)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@H](c1ccc(OCc3ccccc3)cc1)N2
|
C20703739_decoy
|
MK14
|
Decoy
| 0
| -10.5725
| -6.52
| -2.42
| -5.426659
| 175,937
|
Cc1ccc2c(c1)=C(CC[NH2+][C@H]1CC(=O)N(c3ccc(Br)cc3)C1=O)C[NH+]=2
|
C63980235_decoy
|
CXCR4
|
Decoy
| 0
| -8.93048
| -8.79
| -1.36
| -7.917801
| 85,224
|
COc1ccc(/C=C/C([O-])=N/C2=NN3C(=NC(c4ccccc4)=C[C@H]3c3ccc(F)cc3)N2)cc1
|
C02255362_decoy
|
MK14
|
Decoy
| 0
| -7.03086
| -5.3
| -1.23
| -3.573743
| 160,416
|
O=[N+]([O-])c1cccc([C@H]2Nc3ccc(OCc4ccccc4)cc3[C@H]3C=CC[C@H]32)c1
|
C20705353_decoy
|
MK14
|
Decoy
| 0
| -6.13413
| -5.72
| -1.63
| -3.243218
| 175,249
|
CCOc1cccc([C@@H]2CC(c3ccc(Cl)cc3)=N[C@@H](c3ccccc3F)N2)c1O
|
C20764329_decoy
|
MK14
|
Decoy
| 0
| -7.20451
| -5.31
| -2.22
| -3.403951
| 169,154
|
Cc1ccc([C@H]2[NH+]=NC=C2C[NH2+]CCc2nc(C)c3c(n2)CCCC3)cc1C
|
C39442464_decoy
|
CXCR4
|
Decoy
| 0
| -9.0638
| -9.65
| -2.04
| -8.466626
| 83,950
|
O=[N+]([O-])c1ccc(NCc2cn3cc(Br)ccc3n2)c2ncccc12
|
C54841368_decoy
|
MK14
|
Decoy
| 0
| -5.22509
| -5.8
| -1.16
| -3.014594
| 161,312
|
Cc1ccc(N2C(SCC(=O)N/N=C/C3=c4ccccc4=[NH+]C3)=NN[C@@H]2c2ccc(Cl)cc2)cc1
|
C39575890_decoy
|
MK14
|
Decoy
| 0
| -7.71999
| -5.94
| -4.88
| -4.827563
| 173,110
|
O=c1c(Cl)c(N2CCN(C(c3ccccc3)c3ccccc3)CC2)cnn1C1[NH+]=c2ccccc2=[NH+]1
|
C39927463_decoy
|
MK14
|
Decoy
| 0
| -7.18468
| -5.84
| -1.61
| -3.506843
| 160,102
|
O=C(NC[C@H]1CN(c2ccccc2)C(=O)O1)C1c2ccccc2Oc2ccccc21
|
C09068383_decoy
|
MK14
|
Decoy
| 0
| -5.67949
| -6.44
| -2.32
| -4.487212
| 189,830
|
Cc1ccc(NC(=O)c2[nH]cnc2/N=C2/SC[C@@](O)(c3ccc(C)cc3)N2c2ccccc2)cc1
|
C16949341_decoy
|
WEE1
|
Decoy
| 0
| -8.28544
| -6.2
| -4.66
| -4.580872
| 114,391
|
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