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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=C(CCC1CCCCC1)Nc1nn(Cc2ccc(F)cc2)cc1Br
|
C27916981_decoy
|
MK14
|
Decoy
| 0
| -8.95914
| -7.62
| -1.59
| -8.448525
| 185,201
|
CCCN1C(=O)c2oc3ccc(Cl)cc3c(=O)c2[C@H]1c1cccc(Br)c1
|
C40020722_decoy
|
MK14
|
Decoy
| 0
| -5.48381
| -4.64
| -1.76
| -2.707361
| 172,259
|
CC(C)Cc1ccc(-c2csc(/C(C#N)=C/Nc3cccc(Cl)c3)n2)cc1
|
C06306905_decoy
|
MK14
|
Decoy
| 0
| -8.92452
| -5.16
| -0.5
| -4.624985
| 185,321
|
CC[C@@H](C)N1C(=O)[C@H]2[C@@H](C1=O)[C@@]1(N[C@@H]2Cc2c[nH]c3ccccc23)C(=O)Nc2ccccc21
|
C35363924_decoy
|
MK14
|
Decoy
| 0
| -7.05796
| -5.23
| -3.47
| -3.178217
| 166,709
|
Clc1ccc(C[C@H](c2cn3ccccc3n2)n2nnc3ccccc32)cc1
|
C05635604_decoy
|
MK14
|
Decoy
| 0
| -6.04674
| -5.05
| -1.67
| -3.001288
| 187,548
|
CCNC(=O)NC(=O)[C@H](C)[NH2+][C@H](CCCc1ccccc1)c1ccccc1
|
C12667461_decoy
|
CXCR4
|
Decoy
| 0
| -8.70147
| -8.03
| -2.18
| -4.383937
| 84,442
|
O=C(Nc1cccc(O)c1)c1nn2c(c1Cl)N[C@H](c1cccs1)C[C@@H]2C(F)(F)F
|
C00673801_decoy
|
MK14
|
Decoy
| 0
| -7.9672
| -5.56
| -0.4
| -3.659035
| 177,317
|
Cc1c(C(=O)NC(=S)Nc2ccc(Br)cn2)oc2ccccc12
|
C01414015_decoy
|
MK14
|
Decoy
| 0
| -8.36385
| -5.05
| -2.06
| -4.02312
| 177,677
|
CN(C(=O)C#Cc1ccccc1)[C@H](C(=O)NC(C)(C)C)c1ccccc1O
|
C36530421_decoy
|
MK14
|
Decoy
| 0
| -5.69156
| -4.1
| -3.86
| -2.968711
| 173,789
|
CCCCn1c(N)c(N(Cc2ccccc2)C(=O)Cc2csc(-c3ccccc3)n2)c(=O)[nH]c1=O
|
C14625144_decoy
|
MK14
|
Decoy
| 0
| -4.76541
| -6.71
| -3.31
| -3.673602
| 186,785
|
COc1ccc([C@H]2NN(c3ccccc3)C[C@H]2C[NH2+]CCSc2cnn[nH]2)c(F)c1
|
C39479188_decoy
|
MK14
|
Decoy
| 0
| -5.85117
| -5.68
| -3.09
| -3.434205
| 192,645
|
COc1ccc(Br)cc1S(=O)(=O)NC[C@H](C1=c2ccccc2=[NH+]C1)c1cccs1
|
C64713758_decoy
|
WEE1
|
Decoy
| 0
| -10.2838
| -8.01
| -2.27
| -9.30007
| 112,103
|
CC[C@H]([NH3+])[C@@H](c1ccc(Cl)cc1)[NH+](C)Cc1cc(C)on1
|
C42945396_decoy
|
CXCR4
|
Decoy
| 0
| -8.63035
| -7.63
| -0.76
| -10.264382
| 83,002
|
COc1ccc([C@H]2C[C@H](C(F)(F)F)n3nc(C(=O)N4CC[NH+](C5C6CC7CC(C6)CC5C7)CC4)cc3N2)cc1OC
|
C00719919_decoy
|
WEE1
|
Decoy
| 0
| -10.0375
| -9.6
| -4.41
| -8.497
| 116,272
|
COc1cc([C@@H]2C(C#N)=C(N)Oc3[nH]nc(C(C)(C)C)c32)cc(OC)c1OCc1ccc(F)cc1
|
C01129483_decoy
|
WEE1
|
Decoy
| 0
| -9.64512
| -8.89
| -2.6
| -10.955012
| 115,798
|
COc1cc(CNC[C@H](O)c2ccccc2)cc(Br)c1OCc1ccc2c(c1)OCCO2
|
C20876915_decoy
|
WEE1
|
Decoy
| 0
| -9.6075
| -8.31
| -1.6
| -7.081351
| 113,829
|
CNC(=O)[C@H](C)Oc1c(Br)cc(C[C@@H](C)[NH3+])cc1OC
|
C37724975_decoy
|
MK14
|
Decoy
| 0
| -6.99471
| -3.74
| -3.3
| -2.959886
| 160,237
|
O=C(NCCC1=c2cc(Cl)ccc2=[NH+]C1)[C@@H]1C=C2NC(=C3CC3)C=C(C(F)(F)F)N2N1
|
C63547543_decoy
|
CXCR4
|
Decoy
| 0
| -8.80984
| -6.72
| -1.92
| -3.460317
| 82,673
|
CCCNc1cc(C)[nH+]c(-c2cc(Br)c(O)c(OC)c2)n1
|
C50864723_decoy
|
MK14
|
Decoy
| 0
| -8.95114
| -7.89
| -1
| -8.586804
| 175,204
|
C[C@H]([NH2+]C[C@@H](O)CO[C@H]1CCCC[C@H]1C)c1ccc(Cl)s1
|
C49128973_decoy
|
MK14
|
Decoy
| 0
| -8.77821
| -4.41
| -2.56
| -4.414438
| 165,861
|
CC[C@H]([NH3+])[C@@H](c1cc(Br)cs1)n1cc[nH+]c1C
|
C43287875_decoy
|
CXCR4
|
Decoy
| 0
| -7.61579
| -6.04
| -1.62
| -7.154236
| 83,061
|
C[C@H]1CN(c2ccccc2NC(=O)N(C)[C@@H](C)c2cccs2)C[C@H](C)O1
|
C47809229_decoy
|
MK14
|
Decoy
| 0
| -5.9868
| -4.54
| -2.78
| -2.958777
| 185,711
|
CCCn1/c(=N/C(=O)[C@H]2CCCCN2S(=O)(=O)c2cccs2)sc2cc(SC)ccc21
|
C10065441_decoy
|
MK14
|
Decoy
| 0
| -9.66191
| -4.62
| -2.45
| -5.300943
| 170,336
|
CC[C@H](C)[C@@H](NC(=O)Nc1cccc2ccccc12)C(=O)Nc1nnc(-c2ccc3c(c2)OCO3)s1
|
C35303144_decoy
|
WEE1
|
Decoy
| 0
| -9.93021
| -9.61
| -3.97
| -7.391402
| 115,781
|
CCn1c(C[NH2+][C@@H](C)c2ccc3c(c2)CCCC3)nc2cc(S(=O)(=O)N3CCOCC3)ccc21
|
C12532447_decoy
|
MK14
|
Decoy
| 0
| -9.66156
| -5.57
| -4.43
| -4.439119
| 188,587
|
C=CCOC(=O)C1=C(C)NC(SCC(=O)Nc2ccc(F)cc2)=C(C#N)[C@@H]1c1ccccc1Cl
|
C20348481_decoy
|
MK14
|
Decoy
| 0
| -7.30993
| -5.19
| -0.94
| -3.535562
| 183,750
|
COc1cc([C@@H](C(=O)NC2CCCC2)N(C(=O)c2ccc3c(c2)OCCO3)c2ccc(C)cc2)ccc1O
|
C12637886_decoy
|
WEE1
|
Decoy
| 0
| -8.94334
| -6.48
| -2.64
| -6.92044
| 116,214
|
O=C(Nc1ccccc1)N1CCN(c2nc(C[NH+]3CCN(c4ccccc4F)CC3)cc(=O)[nH]2)CC1
|
C35564764_decoy
|
MK14
|
Decoy
| 0
| -10.5053
| -5.18
| -2.47
| -4.494378
| 179,938
|
CCCCCCN(C(=O)[C@H]1CCCN1C(=O)OCc1ccccc1)[C@H](C(=O)NC(C)(C)C)c1ccccc1C
|
C36507945_decoy
|
WEE1
|
Decoy
| 0
| -8.76976
| -7.94
| -3.73
| -8.068797
| 116,582
|
CCOC(=O)c1c(NC(=O)CSc2nnc(C)c(=O)n2N)sc2c1CC[C@H](C)C2
|
C11206422_decoy
|
MK14
|
Decoy
| 0
| -8.71147
| -5.41
| -3.05
| -5.855338
| 181,778
|
CNC(=S)N1N=C([C@@H]2C(=O)[NH+]=c3ccc(Cl)cc3=C2c2ccccc2)C[C@@H]1c1ccc(Cl)cc1
|
C39988970_decoy
|
MK14
|
Decoy
| 0
| -6.85213
| -4.1
| -1.59
| -3.11043
| 172,463
|
CCn1c2ccccc2c2cc([C@H]3Nc4ccc(S(N)(=O)=O)cc4[C@@H]4C=CC[C@@H]34)ccc21
|
C20684248_decoy
|
MK14
|
Decoy
| 0
| -7.1809
| -6.01
| -2.6
| -3.476499
| 177,241
|
Cc1cc(-c2c(F)cc3/c(=N/NC(N)=O)ccn(C4CC4)c3c2F)cc(C)n1
|
C01484046_decoy
|
MK14
|
Decoy
| 0
| -6.83111
| -5.18
| -1.39
| -3.273179
| 158,426
|
CC1=C(C(=O)OC2CCCC2)[C@@H](c2cccc(O)c2)C2=C(C[C@H](c3ccccc3)CC2=O)N1
|
C02462437_decoy
|
MK14
|
Decoy
| 0
| -7.62146
| -5.79
| -3.54
| -4.059544
| 176,237
|
COc1cccc([C@@H](C)NC(=O)[C@@H]2CN(C(=O)C3(C)CCCCC3)CC23CC[NH2+]CC3)c1
|
C39676712_decoy
|
WEE1
|
Decoy
| 0
| -7.93788
| -7.07
| -2.58
| -7.146656
| 113,079
|
CC[C@H](C)NC(=O)NC[C@H](c1ccc(OC)cc1)[NH+]1CCC(C)CC1
|
C62362121_decoy
|
MK14
|
Decoy
| 0
| -8.00766
| -5.76
| -2.75
| -4.411891
| 188,352
|
O=C(N/N=C/C1=c2ccccc2=[NH+]C1)c1ccc(NS(=O)(=O)c2ccccc2)cc1
|
C39941772_decoy
|
MK14
|
Decoy
| 0
| -8.68798
| -5.71
| -2.63
| -4.960075
| 176,404
|
C[C@H](C/C(N)=N/O)[NH+](C)Cc1ccc(Cl)cc1Cl
|
C63089762_decoy
|
MK14
|
Decoy
| 0
| -8.5747
| -5.64
| -3.36
| -4.063437
| 159,218
|
Cc1ccc2c(Cl)c(C(=O)Oc3ccc4c(c3)OC(N)=C(C#N)[C@H]4c3ccc(C(C)C)cc3)sc2c1
|
C38687044_decoy
|
MK14
|
Decoy
| 0
| -7.46208
| -6.54
| -1.63
| -3.895995
| 187,702
|
C[C@H](Nc1cc(-c2sc(C3(O)CCN(C)CC3)nc2-c2ccc(F)cc2)ccn1)c1ccccc1
|
CHEMBL118419_active
|
MK14
|
Active
| 1
| -7.65602
| -6.1
| -2.52
| -3.94398
| 157,393
|
CCC[NH+]1CCN(C(=O)CC2=c3ccccc3=[NH+][C@H]2Sc2cccc(F)c2)CC1
|
C63743407_decoy
|
CXCR4
|
Decoy
| 0
| -8.40606
| -8.11
| -0.88
| -7.551474
| 85,322
|
C=CCN1C(=O)[C@H]2[C@@H](C(=O)N[C@@H]3CCCC[C@H]3C)[C@]3(C)C=C[C@]2(O3)[C@H]1C(=O)NC1CCCCC1
|
C33939959_decoy
|
WEE1
|
Decoy
| 0
| -8.7019
| -8.61
| -2.14
| -9.105268
| 112,932
|
CC(=O)O[C@H]1CC[C@]2(C)C(=CC[C@@H]3[C@H]2CC[C@]2(C)[C@@H](/C(C)=N/NC(N)=O)CC[C@@H]32)C1
|
C16925720_decoy
|
WEE1
|
Decoy
| 0
| -7.87142
| -5.49
| -2.61
| -5.065778
| 114,770
|
O=C1[C@@H]2[C@H](C(=O)[C@@H]3[C@H]1[C@H]1C=Cc4ccccc4N1[C@@H]3C(=O)c1ccccc1)[C@H]1C=C[C@@H]2C1
|
C09235124_decoy
|
MK14
|
Decoy
| 0
| -6.33751
| -6.58
| -3.76
| -3.094319
| 173,187
|
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3C[C@H](O)[C@]4(O)C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C
|
C43758248_decoy
|
MK14
|
Decoy
| 0
| -8.61202
| -5.91
| -4.59
| -3.670481
| 177,659
|
CCOc1ccccc1C(=O)OCc1nc(N)c2c3c(sc2n1)CCCC3
|
C18266511_decoy
|
MK14
|
Decoy
| 0
| -8.21552
| -5.72
| -2.04
| -5.302469
| 187,292
|
NC(=O)C[NH+](Cc1ccc(Br)cc1)Cc1ccc(Br)s1
|
C49392446_decoy
|
MK14
|
Decoy
| 0
| -8.4496
| -6.33
| -2.3
| -6.270207
| 157,807
|
CCc1cccc(C)c1NC(=O)CSc1nnc(-c2ccccc2Br)n1-c1ccccc1
|
C32685789_decoy
|
MK14
|
Decoy
| 0
| -8.49438
| -4.79
| -1.96
| -3.912035
| 179,454
|
Cc1sc2nc([C@@H](C)OC(=O)c3nn(-c4ccccc4)c(=O)c4ccccc34)[nH]c(=O)c2c1C
|
C09884329_decoy
|
MK14
|
Decoy
| 0
| -8.01269
| -6.18
| -1.66
| -3.844248
| 175,380
|
COc1ccc(O)c([C@H](C)Nc2ccc(Br)cc2Br)c1
|
C36956937_decoy
|
MK14
|
Decoy
| 0
| -8.3793
| -6.09
| -0.71
| -7.010194
| 167,157
|
CC(C)CCNC(=O)[C@@]1(C)CCc2ccccc2C(=O)N1CCC1=c2ccccc2=[NH+]C1
|
C63491867_decoy
|
MK14
|
Decoy
| 0
| -5.78814
| -4.69
| -3.27
| -3.09851
| 188,865
|
C=CCN1C(=O)N[C@H](c2ccc(C)cc2)C(C(=O)OCC)=C1CN1CCN(C(=O)NC(C)(C)C)CC1
|
C35664804_decoy
|
MK14
|
Decoy
| 0
| -6.64358
| -4.38
| -2.16
| -3.455094
| 183,291
|
O=C([C@@H]1C[C@@H](c2ccccc2O)C2=[NH+]c3ccccc3CN21)N(Cc1ccccc1)c1ccccc1O
|
C39542311_decoy
|
MK14
|
Decoy
| 0
| -7.40954
| -5.74
| -4.17
| -3.853082
| 161,830
|
Cc1ccc(S(=O)(=O)c2c(N)n(Cc3ccc(Cl)cc3)c3nc4ccccc4nc23)cc1
|
C02419823_decoy
|
MK14
|
Decoy
| 0
| -6.91304
| -4.94
| -0.68
| -3.271273
| 173,373
|
CCOC(=O)C1=C(CCl)OC(N)=C(C#N)[C@H]1c1cc2cc(C)ccc2nc1Cl
|
C00870389_decoy
|
MK14
|
Decoy
| 0
| -6.59515
| -4.54
| -1.28
| -3.11447
| 174,425
|
COc1ccccc1NS(=O)(=O)c1ccc(N/N=C(\C)c2ccc(O)cc2)c([N+](=O)[O-])c1
|
C20927693_decoy
|
MK14
|
Decoy
| 0
| -7.30521
| -6.2
| -1.7
| -5.360647
| 179,648
|
Cc1ccc(C)c(OCC(=O)NC(=S)NNC(=O)c2ccc(Cl)cc2Cl)c1
|
C13976129_decoy
|
MK14
|
Decoy
| 0
| -8.30219
| -7.24
| -1.79
| -4.802868
| 178,682
|
CCOc1ccc(CCNC(=O)[C@H]2CN(C(=O)Cc3ccc(C)cc3)CC23CC[NH2+]CC3)cc1
|
C39654110_decoy
|
MK14
|
Decoy
| 0
| -8.76753
| -5.58
| -3.56
| -5.552484
| 179,999
|
C[C@@H]1CCc2[nH]c3ccc(C(=O)Nc4ccc(S(=O)(=O)N5CCC[C@H](C(=O)[O-])C5)cc4)cc3c2C1
|
C46330168_decoy
|
WEE1
|
Decoy
| 0
| -10.1593
| -7.16
| -1.68
| -6.280168
| 112,888
|
O=C(NC1CCN(c2cccc[nH+]2)CC1)[C@@H]1CN(C(=O)c2ccc(Cl)cc2)CC12CC[NH2+]CC2
|
C39687386_decoy
|
CXCR4
|
Decoy
| 0
| -9.24135
| -8.63
| -2.11
| -3.933337
| 83,355
|
COC(=O)Cn1cc(NC(=O)c2c(C)n[nH]c2C)cn1
|
C38030348_decoy
|
CXCR4
|
Decoy
| 0
| -6.66538
| -6.94
| -0.87
| -6.926414
| 85,601
|
COc1ccc([C@@H]2CC(=O)C3=C(C2)N[C@H]2N=NC(O)=C2[C@H]3c2cc([N+](=O)[O-])ccc2O)cc1OC
|
C39359335_decoy
|
MK14
|
Decoy
| 0
| -6.21339
| -5.41
| -3.19
| -2.988251
| 191,210
|
Nn1c(SCC(=O)Nc2ccccc2Sc2ccc(Cl)cc2)nnc1-c1ccco1
|
C11592396_decoy
|
MK14
|
Decoy
| 0
| -10.5427
| -7.74
| -0.41
| -8.921346
| 193,129
|
CC(C)CCNC(=O)[C@H]1CN(C(=O)c2ccccc2C(F)(F)F)CC12CC[NH2+]CC2
|
C39601044_decoy
|
MK14
|
Decoy
| 0
| -6.22149
| -4.76
| -0.77
| -4.123247
| 158,393
|
CCC[C@@H](CNC(=O)CN1C(=O)N[C@@](C)(c2ccc(Cl)cc2)C1=O)c1ccc(Cl)cc1Cl
|
C08623121_decoy
|
MK14
|
Decoy
| 0
| -9.8388
| -4.88
| -3.81
| -4.5467
| 170,174
|
CC(C)[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)N1CC[NH+](Cc2cccs2)CC1
|
C09593260_decoy
|
MK14
|
Decoy
| 0
| -7.47797
| -6.45
| -2.07
| -3.957867
| 157,878
|
C=C(C)CSc1nc(N2CC[NH+](CCc3ccccc3)CC2)c2c3c(sc2n1)COC(C)(C)C3
|
C34750021_decoy
|
MK14
|
Decoy
| 0
| -9.76337
| -5.54
| -3.41
| -4.864933
| 185,146
|
Cc1cc(/C=N/NC(=O)Cc2csc(N)n2)c(C)n1-c1ccc(C(C)C)cc1
|
C59644920_decoy
|
MK14
|
Decoy
| 0
| -6.86521
| -5.09
| -2.95
| -3.363063
| 189,466
|
Cc1cccc([C@H]2C[C@@]3(CC(C)(C)NC(=S)N3)Oc3cc(O)ccc32)c1
|
C13556625_decoy
|
MK14
|
Decoy
| 0
| -6.44969
| -5.51
| -0.44
| -2.723278
| 170,319
|
Cc1ccc(-c2nnc(NC(=O)[C@H](NC(=O)NC34CC5CC(CC(C5)C3)C4)C(C)C)s2)cc1
|
C33408178_decoy
|
MK14
|
Decoy
| 0
| -10.5234
| -5.73
| -3.53
| -5.351213
| 176,299
|
C#CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)sc2cc(C(C)C)ccc21
|
C09276046_decoy
|
MK14
|
Decoy
| 0
| -8.78044
| -4.69
| -1.62
| -3.754697
| 170,333
|
COc1nc(Cl)nc(Nc2cc(Br)ccc2F)n1
|
C61514864_decoy
|
MK14
|
Decoy
| 0
| -7.91984
| -7.1
| -1.62
| -7.509484
| 167,913
|
CC(C)c1ccc([C@]2(C)NC(=O)N(CC(=O)N3c4ccccc4Sc4ccccc43)C2=O)cc1
|
C45547306_decoy
|
MK14
|
Decoy
| 0
| -5.02951
| -5.33
| -4.41
| -3.398769
| 193,514
|
Cc1csc(NC(=O)c2sc3nc4c(cc3c2N)C[NH+](C)CC4)n1
|
C08748301_decoy
|
MK14
|
Decoy
| 0
| -8.65941
| -4.9
| -1.32
| -3.621736
| 166,525
|
C[C@H](NC(=O)CN1C(=O)N[C@]2(CCCc3sccc32)C1=O)c1cccc2ccccc12
|
C08770999_decoy
|
MK14
|
Decoy
| 0
| -5.50589
| -5.64
| -2.73
| -3.058069
| 177,133
|
C[C@H]1CC(C)(C)C[C@@]2(C1)NC(=O)N(CC(=O)Nc1sc(-c3ccccc3)cc1C(N)=O)C2=O
|
C03336185_decoy
|
MK14
|
Decoy
| 0
| -8.74921
| -5.34
| -1.05
| -4.080081
| 190,695
|
CCOc1cccc([C@@H]2c3cccn3-c3sc4c(c3CN2C(=O)NCCC(=O)OC)CCCC4)c1
|
C21918709_decoy
|
MK14
|
Decoy
| 0
| -6.0285
| -4.38
| -4.72
| -2.774666
| 189,793
|
Cc1cc(-c2ccc(/C=N\NC(=O)[C@@H](NC(=O)Cc3cccs3)C(C)C)o2)cc([N+](=O)[O-])c1C
|
C33766846_decoy
|
MK14
|
Decoy
| 0
| -5.76345
| -5.28
| -3.3
| -3.31865
| 183,290
|
COc1ccc([C@@H]2C[C@@H](C(F)(F)F)N3NC[C@@H](C(=O)NCCC4=c5ccccc5=[NH+]C4)[C@@H]3N2)cc1OC
|
C63709806_decoy
|
WEE1
|
Decoy
| 0
| -8.05441
| -9.14
| -4.05
| -7.619547
| 111,302
|
CC[C@@H](c1nnnn1Cc1ccccc1)[NH+](Cc1cc2ccc(OC)cc2[nH]c1=O)C1CCCC1
|
C13064298_decoy
|
MK14
|
Decoy
| 0
| -8.79728
| -5.17
| -2.15
| -5.046161
| 183,429
|
CCCCCOc1cccc([C@@H]2c3c(-c4cc(C)cc(C)c4O)n[nH]c3C(=O)N2Cc2ccccc2)c1
|
C39912314_decoy
|
MK14
|
Decoy
| 0
| -7.07385
| -5.09
| -1.81
| -3.765046
| 180,510
|
O=C(Cn1nnc(-c2ccsc2)n1)Nc1cc[nH]n1
|
C48798762_decoy
|
CXCR4
|
Decoy
| 0
| -6.68224
| -5.58
| -2.86
| -2.785423
| 85,616
|
Cc1cc2cc([C@@H](c3nnnn3C3CCCCC3)N3c4ccccc4C[C@H]3C)c(=O)[nH]c2cc1C
|
C12469907_decoy
|
MK14
|
Decoy
| 0
| -9.47805
| -5.15
| -2.67
| -4.542773
| 177,533
|
CCc1ccccc1Nc1sc(C(=O)c2ccc(F)cc2)c(N)c1S(=O)(=O)c1ccc(OC)cc1
|
C33058454_decoy
|
MK14
|
Decoy
| 0
| -5.76998
| -5.7
| -1.39
| -3.338644
| 183,341
|
COc1ccc([C@H]([NH3+])c2ccc3[nH]c(=O)oc3c2)cc1Br
|
C38074057_decoy
|
CXCR4
|
Decoy
| 0
| -6.85332
| -7.1
| -0.11
| -6.098967
| 84,608
|
CCOc1cc(/C=C(\C#N)C(=O)Nc2ccc(F)c(Cl)c2)ccc1O
|
C06614214_decoy
|
MK14
|
Decoy
| 0
| -8.63926
| -4.9
| -0.73
| -3.820794
| 169,578
|
O=C(N/N=C/c1ccc(-c2ccc(Cl)cc2Cl)o1)[C@H]1COc2ccccc2O1
|
C02341454_decoy
|
MK14
|
Decoy
| 0
| -8.67787
| -5.82
| -1.48
| -4.849286
| 172,029
|
Cc1ccc(Cl)cc1NC(=O)[C@H](C)OC(=O)[C@@H]1C[C@H](O)CN1C(=O)C12CC3CC(CC(C3)C1)C2
|
C18461502_decoy
|
WEE1
|
Decoy
| 0
| -8.67032
| -9.93
| -1.67
| -10.301922
| 111,570
|
CCOc1cccc([C@@H]2CC(c3ccc4c(c3)OCO4)=N[C@H](c3ccc(C(F)(F)F)cc3)[NH2+]2)c1O
|
C20764099_decoy
|
WEE1
|
Decoy
| 0
| -9.32292
| -7.02
| -2.2
| -5.348472
| 115,717
|
O=C(COc1cccc2ccccc12)NNC(=S)NC(=O)c1ccccc1OCCOc1ccccc1
|
C14040769_decoy
|
MK14
|
Decoy
| 0
| -6.56459
| -5.39
| -2.55
| -3.641758
| 179,636
|
CC[C@H](c1nnnn1C[C@@H]1CCCO1)[NH+](Cc1cccs1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3
|
C13064421_decoy
|
MK14
|
Decoy
| 0
| -7.28246
| -5.18
| -4.09
| -3.694682
| 162,838
|
COC(=O)c1c(NC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@@H]2c2ccc3c(c2)OCO3)sc2c1CCCC2
|
C01427192_decoy
|
WEE1
|
Decoy
| 0
| -9.68999
| -9.11
| -2.11
| -7.887412
| 111,919
|
CCOC(=O)C1=C(CN2CC[NH2+][C@H](C)C2)N(CC)C(=O)N[C@@H]1c1ccc(C(C)C)cc1
|
C35990835_decoy
|
MK14
|
Decoy
| 0
| -6.91436
| -5.07
| -3.26
| -3.366657
| 168,990
|
Cc1csc(N2CCCN(C(=O)/C=C\c3cccc4cccnc34)CC2)n1
|
C56362664_decoy
|
MK14
|
Decoy
| 0
| -5.43878
| -5.05
| -2.82
| -3.333656
| 192,108
|
Cc1ccc(COc2cccc([C@@H]3C(C#N)=C(N)Oc4cc(OC(=O)c5ccco5)ccc43)c2)cc1
|
C38686658_decoy
|
MK14
|
Decoy
| 0
| -8.69278
| -7.64
| -0.95
| -5.754474
| 162,547
|
C[C@H](CCCC(C)(C)O)NC(=O)[C@@H]1CN(C(=O)c2ccccc2C(F)(F)F)CC12CC[NH2+]CC2
|
C39631292_decoy
|
CXCR4
|
Decoy
| 0
| -9.22223
| -8.45
| -1.87
| -9.668981
| 84,208
|
CCOC(=O)CNc1ccccc1[C@@H]1[NH+]=c2cc3ccccc3cc2=[NH+]C1=O
|
C39697804_decoy
|
CXCR4
|
Decoy
| 0
| -8.19929
| -8.83
| -1.47
| -8.207766
| 83,951
|
CC1=CN2C(O)=NC(C(F)(F)F)(C(F)(F)F)N=C2C=C1
|
C00203125_decoy
|
MK14
|
Decoy
| 0
| -5.56009
| -4.01
| -1.49
| -1.952197
| 163,718
|
[NH2+]=c1n(CC[NH+]2CCCC2)c2ccccc2n1C[C@H](O)COc1ccc(Cl)cc1
|
C05332288_decoy
|
CXCR4
|
Decoy
| 0
| -8.94465
| -7.88
| -2.67
| -8.286167
| 84,941
|
O=C(CSc1nnc(-c2csc3c2CCCCC3)n1C[C@H]1CCCO1)Nc1ccc2c(c1)CCC2
|
C39966978_decoy
|
MK14
|
Decoy
| 0
| -10.0326
| -5.7
| -1.77
| -4.577681
| 179,561
|
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