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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(NCc1ccccc1C[NH+]1CCCC1)NC[C@]1(O)CCCc2ccccc21
|
C66907989_decoy
|
MK14
|
Decoy
| 0
| -9.20519
| -7.58
| -3.16
| -11.213357
| 159,610
|
O=C(CS[C@H]1NN[C@H](c2cccc([N+](=O)[O-])c2)N1c1ccccc1)N/N=C/C1=c2ccccc2=[NH+]C1
|
C38959984_decoy
|
WEE1
|
Decoy
| 0
| -9.77251
| -9.94
| -4.1
| -11.406472
| 111,225
|
CC(C)c1nc(-c2cc(Cl)c3c(c2)OCCO3)c(N)s1
|
C50308935_decoy
|
MK14
|
Decoy
| 0
| -8.12344
| -4.57
| -0.23
| -3.758612
| 159,057
|
O=C(CN1CC[NH+](CC(=O)Nc2cccc(C(F)(F)F)c2)CC1)Nc1ccc(F)cc1
|
C20767172_decoy
|
WEE1
|
Decoy
| 0
| -7.71568
| -7.52
| -2.9
| -6.054832
| 113,066
|
C[NH+]1CCc2c(sc3c2C(=O)N[C@H](c2ccc(OC(=O)c4cccc(Br)c4)cc2)N3)C1
|
C08448852_decoy
|
MK14
|
Decoy
| 0
| -6.85881
| -5.71
| -1.55
| -3.920451
| 159,272
|
C/C(=N\NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccccc1)c1cccc(Br)c1
|
C16712382_decoy
|
MK14
|
Decoy
| 0
| -6.74582
| -5.66
| -2.34
| -4.125747
| 179,589
|
Cc1cc(C)nc(N/C(=N/C(=O)N2c3ccccc3Sc3ccccc32)[N-]c2ccccc2)n1
|
C18165195_decoy
|
MK14
|
Decoy
| 0
| -3.88954
| -5.4
| -4.77
| -2.602891
| 160,414
|
NN1[C@@H]([C@@H]2C=C(c3ccc(Cl)cc3)N=N2)N=N[C@H]1SCC(=O)Nc1ccccc1-c1ccccc1
|
C39593069_decoy
|
MK14
|
Decoy
| 0
| -8.82425
| -6
| -3.47
| -4.906088
| 181,151
|
Cc1ccc(-c2nnc(SCC(=O)N3N=C(c4ccc(Cl)cc4)C[C@H]3c3ccco3)n2N)cc1
|
C10785185_decoy
|
MK14
|
Decoy
| 0
| -9.95701
| -2.94
| -1.7
| -4.672184
| 188,029
|
CCOC(=O)CN1C(=O)[C@@]2(N[C@H](CC(C)C)[C@H]3C(=O)N(c4cccc5ccccc45)C(=O)[C@@H]32)c2ccccc21
|
C15319399_decoy
|
MK14
|
Decoy
| 0
| -6.59037
| -6.61
| -4.23
| -4.630761
| 189,288
|
COc1c(Cl)cc(Cl)cc1/C=N/NC(=O)COc1ccc(Cl)cc1
|
C00850717_decoy
|
MK14
|
Decoy
| 0
| -8.05186
| -4.46
| -2.67
| -3.800409
| 190,827
|
COc1ccc(/C=C(/NC(=O)c2ccc(Br)cc2)C(=O)Nc2ccc(C)cc2C)c(OC)c1
|
C28308813_decoy
|
WEE1
|
Decoy
| 0
| -8.90158
| -8.38
| -2.89
| -8.014285
| 116,817
|
COc1ccc([C@H]2[NH2+][C@](C(=O)[O-])([C@@H](C)O)[C@@H]3C(=O)N(c4ccc(C)c(Cl)c4)C(=O)[C@@H]23)c(OC)c1C
|
C34367489_decoy
|
MK14
|
Decoy
| 0
| -6.76097
| -5.03
| -1.39
| -3.477691
| 191,984
|
CNC(=O)c1ccc(C)c(Nc2nc(N)nc3c2cnn3-c2ccccc2)c1
|
CHEMBL261021_active
|
MK14
|
Active
| 1
| -7.7505
| -9.75
| -0.46
| -8.179039
| 157,352
|
Clc1ccccc1CN1C[C@H](C[NH2+]CCC2=c3ccccc3=[NH+]C2)c2ccccc21
|
C63393447_decoy
|
CXCR4
|
Decoy
| 0
| -9.93937
| -8.39
| -1.5
| -8.639727
| 83,520
|
CCSc1nc2n(n1)[C@@H](c1ccc(OCc3ccccc3F)cc1)C1=C(CC(C)(C)CC1=O)N2
|
C41004324_decoy
|
MK14
|
Decoy
| 0
| -6.59609
| -7
| -1.62
| -4.668258
| 184,562
|
CC(C)c1ccc(Oc2ncnc(Nc3ccc(I)cc3)c2N)cc1
|
C40727411_decoy
|
MK14
|
Decoy
| 0
| -8.00664
| -4.86
| -0.57
| -3.812366
| 176,310
|
CSc1nnc2n(-c3ccccc3)c(=O)c3c4c(sc3n12)CC[C@@H](C)C4
|
C16846617_decoy
|
MK14
|
Decoy
| 0
| -6.77987
| -4.68
| -2.79
| -2.643466
| 174,999
|
CCCCNC(=O)NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(OC)c(Br)c2)cc1
|
C02645362_decoy
|
WEE1
|
Decoy
| 0
| -9.59248
| -8.4
| -3.12
| -10.025233
| 113,856
|
C[C@@H](Sc1nnc2ccccn12)C(=O)/C=C1/N(C)c2ccccc2C1(C)C
|
C22132657_decoy
|
MK14
|
Decoy
| 0
| -6.00963
| -4.64
| -1.88
| -2.679289
| 171,998
|
CCc1ccccc1NC(=O)C[NH+](C)CC(=O)Nc1sc2c(c1C#N)CCCCC2
|
C46560511_decoy
|
MK14
|
Decoy
| 0
| -7.57052
| -4.99
| -2.22
| -4.566564
| 168,999
|
COc1ccccc1[C@@H]1C(C(N)=O)=C(C)Nc2nc(SCc3ccccc3F)nn21
|
C01130664_decoy
|
MK14
|
Decoy
| 0
| -5.81922
| -5.46
| -3.12
| -3.123288
| 166,701
|
O=C([O-])COc1c(Cl)cc(/C=C2\NC(=O)N(Cc3ccc(Cl)cc3)C2=O)cc1Br
|
C27551273_decoy
|
MK14
|
Decoy
| 0
| -8.89159
| -5.43
| -1.8
| -4.987963
| 179,047
|
CCOC(=O)C1=C(N)OC(C)=C(C(C)=O)[C@H]1c1ccc(C(C)C)cc1
|
C58948769_decoy
|
MK14
|
Decoy
| 0
| -5.25423
| -5.13
| -1.79
| -3.135764
| 187,009
|
O[C@H](CNc1ccc(F)c(Cl)c1)c1ccc2c(c1)OCO2
|
C32213265_decoy
|
MK14
|
Decoy
| 0
| -7.17334
| -7.4
| -0.68
| -6.551348
| 184,186
|
O=C([O-])c1ccccc1NS(=O)(=O)c1cccc(NS(=O)(=O)c2ccc(F)cc2)c1
|
C09335516_decoy
|
WEE1
|
Decoy
| 0
| -8.4088
| -9.09
| -2.28
| -9.049833
| 112,857
|
COc1cc(C)c(Br)cc1S(=O)(=O)Nc1cc(Cl)ccc1O
|
C35592605_decoy
|
MK14
|
Decoy
| 0
| -6.2192
| -4.41
| -2.75
| -2.874129
| 177,691
|
CSc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)cc1C(=O)N1CCOCC1
|
C16649468_decoy
|
MK14
|
Decoy
| 0
| -6.52227
| -5.05
| -1.67
| -3.768307
| 163,887
|
COc1cccc2cc(/C(O)=C3\C(=O)C(=O)N(CCC[NH+](C)C)[C@@H]3c3cccc(Cl)c3)oc12
|
C09046740_decoy
|
MK14
|
Decoy
| 0
| -9.91352
| -5.19
| -3.04
| -4.881065
| 164,838
|
CC(C)[C@@H](C[NH+](C)C)NS(=O)(=O)c1ccc(Cl)cc1N
|
C49192901_decoy
|
CXCR4
|
Decoy
| 0
| -7.52792
| -6.65
| -2.1
| -8.862409
| 84,671
|
CCn1c(SCC(=O)Nc2cc3c(cc2Cl)OCO3)nnc1-c1ccc(Cl)cc1
|
C24777488_decoy
|
MK14
|
Decoy
| 0
| -9.52499
| -5.47
| -3.18
| -4.766856
| 177,392
|
Cc1ccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)Cc2c[nH]c3ccccc23)c2ccccc2C)o1
|
C12475865_decoy
|
MK14
|
Decoy
| 0
| -5.42081
| -5.09
| -6.6
| -3.09708
| 170,196
|
COc1ccc(N[C@@H](c2c[nH]c3ccccc23)P2(=S)OCCCO2)cc1
|
C03635108_decoy
|
MK14
|
Decoy
| 0
| -6.16374
| -5.67
| -1.4
| -3.523827
| 186,873
|
Cc1ccc(C(N)=O)cc1NC(=O)C(=O)N[C@@H](C)C(C)C
|
C63815318_decoy
|
WEE1
|
Decoy
| 0
| -7.75144
| -7.39
| -3.15
| -9.179152
| 112,500
|
Cc1ccc(S(=O)(=O)N[C@@H](CC2=c3ccccc3=[NH+]C2)C(=O)Oc2ccc3c(C)cc(=O)oc3c2)cc1
|
C63350713_decoy
|
MK14
|
Decoy
| 0
| -6.88464
| -6.06
| -2.38
| -4.530823
| 192,869
|
CC1CC[NH+](C[C@@H](O)CNc2nc(-c3cccnc3)nc3ccccc23)CC1
|
C67373215_decoy
|
MK14
|
Decoy
| 0
| -8.67971
| -5.49
| -1.91
| -4.003482
| 188,921
|
Brc1cccc(Nc2nnc(SCc3nc(-c4ccsc4)no3)s2)c1
|
C21741535_decoy
|
MK14
|
Decoy
| 0
| -8.09015
| -4.6
| -1.81
| -3.443286
| 185,899
|
CN(CC12CC3CC(CC(C3)C1)C2)C(=O)C1CCN(C(=O)N2CCCC2)CC1
|
C58953032_decoy
|
MK14
|
Decoy
| 0
| -7.45288
| -5.53
| -4.11
| -3.446389
| 191,407
|
O=C1NC(=O)c2c1c(-c1cccs1)cc1[nH]c3ccc(O)cc3c21
|
CHEMBL209486_active
|
WEE1
|
Active
| 1
| -10.23
| -12.14
| 0.94
| -24.478278
| 110,884
|
CC[C@@H]([NH3+])[C@@H](c1ccccc1Br)[NH+](CC)Cc1ccco1
|
C43092615_decoy
|
CXCR4
|
Decoy
| 0
| -8.10749
| -6.21
| -2.86
| -7.91256
| 83,147
|
CC[C@H]1CCc2nc3sc(C(=O)Nc4ccc(C(C)=O)cc4)c(N)c3c(C(F)(F)F)c2C1
|
C12858074_decoy
|
MK14
|
Decoy
| 0
| -8.01706
| -5.12
| -0.98
| -4.287371
| 172,081
|
O=C(NNc1c(Cl)cc(Cl)cc1Cl)[C@@H]1C[C@H]1[N+](=O)[O-]
|
C44262008_decoy
|
MK14
|
Decoy
| 0
| -7.98423
| -4.59
| -2.39
| -3.759337
| 193,609
|
Cc1ccc(/C=C2/N=C(/C=C/c3ccc(Cl)cc3)OC2=O)cc1
|
C00431098_decoy
|
MK14
|
Decoy
| 0
| -7.89208
| -4.81
| -0.34
| -3.673213
| 187,572
|
COc1cc(C[NH+](Cc2ccc(C(O)(c3cccs3)c3cccs3)o2)C(C)C)cc(OC)c1
|
C36203698_decoy
|
MK14
|
Decoy
| 0
| -9.49708
| 17.84
| -3.09
| 2.65756
| 175,802
|
NS(=O)(=O)c1ccc(Cl)c(NC(=O)[C@H]2C[C@@H]3C=C[C@H]2C3)c1
|
C40378799_decoy
|
WEE1
|
Decoy
| 0
| -9.02293
| -5.5
| -1.74
| -4.785476
| 112,672
|
[NH2+]=C(N/N=C/c1ccc(O)c(O)c1)S[C@H]1CC(=O)N(c2cc(Cl)ccc2Cl)C1=O
|
C59537052_decoy
|
MK14
|
Decoy
| 0
| -9.37717
| -5.21
| -2.65
| -5.717904
| 183,617
|
CCCNC(=O)C[NH+]1CCC(NC(=O)[C@@H]2CSc3ccccc3O2)CC1
|
C60272921_decoy
|
MK14
|
Decoy
| 0
| -8.65786
| -5.16
| -1.88
| -4.107154
| 191,062
|
C[NH+]1CCc2c(sc3c2C(O)=N[C@H](c2ccc(-c4ccccc4Cl)o2)N3)C1
|
C06857634_decoy
|
MK14
|
Decoy
| 0
| -9.41447
| -4.6
| -0.71
| -3.54197
| 158,376
|
CCCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2c3ccccc3C(=O)N21
|
C08876377_decoy
|
MK14
|
Decoy
| 0
| -5.28497
| -5.72
| -4.06
| -3.162483
| 190,027
|
C[C@@H]1CCCC[C@@H]1NC(=O)NC(=O)COC(=O)c1cc(Cl)ccc1Cl
|
C07108665_decoy
|
MK14
|
Decoy
| 0
| -7.07221
| -4.94
| -3.08
| -3.969368
| 161,374
|
CC[NH+](CC)CCN1C(=O)[C@H]2[C@@H](C(=O)Nc3ccc(C(C)C)cc3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1
|
C09777304_decoy
|
MK14
|
Decoy
| 0
| -9.71373
| -7.7
| -2.66
| -9.628126
| 170,696
|
CC(C)C[C@H]([NH3+])CN1CCC([NH+]2CCCCC2)CC1
|
C40694442_decoy
|
CXCR4
|
Decoy
| 0
| -8.0595
| -5.11
| -2.89
| -5.893853
| 83,397
|
CCn1cc[nH+]c1CNC[C@H]1C[C@@](C)(CO)[NH+](CC)[C@H]1c1ccc(Cl)cc1
|
C19111384_decoy
|
MK14
|
Decoy
| 0
| -7.64984
| -5.04
| -4.2
| -3.923301
| 157,830
|
COc1ccc(/C=C(\C#N)c2nc(-c3ccc(C)cc3)cs2)cc1O
|
C05125541_decoy
|
MK14
|
Decoy
| 0
| -8.44553
| -8.33
| -2.15
| -7.189265
| 185,577
|
O=C(Nc1c(C(=O)N2CCOCC2)oc2ccccc12)c1ccc(Br)s1
|
C18948271_decoy
|
MK14
|
Decoy
| 0
| -9.51863
| -4.67
| -1.14
| -3.908665
| 175,294
|
Cc1cnc2c(S(=O)(=O)N3CCC[C@@H]3c3cccs3)cccc2c1
|
C26112447_decoy
|
MK14
|
Decoy
| 0
| -6.10026
| -4.45
| -1.5
| -2.712817
| 174,188
|
Oc1ccc(Br)cc1/C=N/[C@@H]1CCCC[C@H]1/[NH+]=C/c1cc(Br)ccc1O
|
C12582455_decoy
|
MK14
|
Decoy
| 0
| -8.0617
| -5.37
| -1.37
| -3.616449
| 187,855
|
C[C@@H]1[NH+]=c2ccc(C#N)cc2=C1CCNC(=O)[C@@H]1CN(C(=O)c2ccccc2)CC12CC[NH2+]CC2
|
C39674693_decoy
|
MK14
|
Decoy
| 0
| -8.39967
| -5.65
| -3.66
| -4.768318
| 163,539
|
C[C@@H](Sc1nnc(COc2ccc(C(C)(C)C)cc2)n1N)C(=O)Nc1ccc(Cl)cc1Cl
|
C23601363_decoy
|
MK14
|
Decoy
| 0
| -9.82424
| -6.63
| -3.82
| -6.319825
| 187,739
|
Cc1cc(C)c2c(c1)[C@]1(C(=O)N2)[C@@H](C(=O)c2ccccc2)[C@@H](c2ccc([N+](=O)[O-])cc2)[C@H]2CSC[NH+]21
|
C09237148_decoy
|
MK14
|
Decoy
| 0
| -5.40333
| -6.61
| -3.59
| -3.303147
| 188,530
|
CCNS(=O)(=O)c1ccc(/C=C/C(=O)Nc2ccc([C@]3(CC)CCC(=O)NC3=O)cc2)cc1
|
C60017259_decoy
|
MK14
|
Decoy
| 0
| -6.7976
| -5.76
| -4.22
| -3.703686
| 163,515
|
COc1cc([C@@H]2S[C@H](C)C(=O)Nc3[nH]nc(C)c32)ccc1OCc1ccccc1C
|
C06678771_decoy
|
MK14
|
Decoy
| 0
| -6.94887
| -6.75
| -1.01
| -4.898243
| 174,460
|
CCCOC(=O)[C@@H]1CS[C@@H](c2ccccc2Cl)N1C(=O)CCC
|
C04379599_decoy
|
MK14
|
Decoy
| 0
| -7.67839
| -6.12
| -3.16
| -7.38263
| 174,622
|
Cc1ccc(O[C@H](C)C(=O)NNC(=S)NC(=O)c2ccc(Cl)cc2Cl)cc1C
|
C10153743_decoy
|
MK14
|
Decoy
| 0
| -7.62793
| -6.21
| -2.8
| -4.275096
| 178,526
|
O=S1(=O)c2cccc3cccc(c23)N1C[C@H](O)COCc1ccccc1F
|
C24085460_decoy
|
MK14
|
Decoy
| 0
| -8.75441
| -5.93
| -2.96
| -3.60351
| 173,855
|
C[NH+](CC(=O)Nc1ccc(S(N)(=O)=O)cc1)CC12CC3CC(CC(C3)C1)C2
|
C15403504_decoy
|
MK14
|
Decoy
| 0
| -8.61817
| -4.53
| -5.08
| -3.149008
| 183,377
|
CC[C@H](c1nnnn1Cc1ccc(OC)cc1)[NH+](CCc1ccccc1)Cc1cc2cccc(C)c2[nH]c1=O
|
C13495810_decoy
|
MK14
|
Decoy
| 0
| -8.56758
| -4.52
| -1.84
| -4.884205
| 162,445
|
CC1=C(C(=O)OC2CCCC2)[C@@H](c2ccc(O)cc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1
|
C19638545_decoy
|
MK14
|
Decoy
| 0
| -6.91721
| -5.01
| -1.27
| -3.348453
| 177,941
|
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH]nc(O)c2[C@H]3c2ccc(O)cc2)cc1OC
|
C18197094_decoy
|
MK14
|
Decoy
| 0
| -7.48955
| -6.17
| -3.22
| -3.746601
| 176,630
|
Cc1ccc2nc3c(c(C(=O)NCCc4n[nH]c(=S)n4C)c2c1)CCCC3
|
C67051445_decoy
|
MK14
|
Decoy
| 0
| -6.76333
| -5.43
| -3.28
| -3.424205
| 173,768
|
CC[NH+](CC)[C@@H](CNC(=O)c1nc(SC)ncc1Br)c1ccc(C(C)(C)C)cc1
|
C28290882_decoy
|
MK14
|
Decoy
| 0
| -9.90868
| -0.83
| -2.87
| -1.69125
| 162,482
|
O=C(CC1CCCCC1)NNC(=O)NCc1ccccc1C[NH+]1CCCCC1
|
C67040346_decoy
|
MK14
|
Decoy
| 0
| -8.13575
| -5.41
| -3.73
| -3.350238
| 167,021
|
O=C(CCSc1ccccc1)Nc1nc2c(Cl)cc(Cl)cc2s1
|
C07349095_decoy
|
MK14
|
Decoy
| 0
| -9.45698
| -6.86
| -1.79
| -7.307962
| 185,232
|
CCOC(=O)N1CCc2c(sc(NC(=O)c3ccccc3Oc3ccccc3)c2C(N)=O)C1
|
C09347525_decoy
|
MK14
|
Decoy
| 0
| -8.15846
| -6.74
| -1.78
| -4.613728
| 186,776
|
Cc1ccc(C)c(Nc2nc(N)c(C(=O)c3ccc(Br)cc3)s2)c1
|
C32947525_decoy
|
WEE1
|
Decoy
| 0
| -9.48931
| -4.76
| -0.11
| -6.643823
| 114,781
|
O=C1O[C@H](c2ccccc2)[C@](O)(c2ccccc2)N1CCC1=c2ccccc2=[NH+]C1
|
C63515315_decoy
|
MK14
|
Decoy
| 0
| -6.26635
| -5.66
| -3.28
| -3.445279
| 164,612
|
CC(C)[NH+](C)Cc1cccc(C[NH2+]Cc2cn(C)nc2-c2ccncc2)c1
|
C65976471_decoy
|
CXCR4
|
Decoy
| 0
| -9.2554
| -8.05
| -3.27
| -7.895436
| 85,182
|
COc1ccc(S(N)(=O)=O)cc1C(=O)NCCc1ccc(-c2csc(C)n2)s1
|
C12397138_decoy
|
MK14
|
Decoy
| 0
| -7.77637
| -5.39
| -1.1
| -4.520361
| 173,885
|
COc1ccc2c(C[NH+](C)[C@@H](C)c3ccc(F)c(F)c3)cc(=O)oc2c1
|
C23667497_decoy
|
MK14
|
Decoy
| 0
| -5.58907
| -4.33
| -3.2
| -2.847089
| 161,086
|
CC(=O)Nc1ccc(C)cc1S(=O)(=O)Nc1ccc(C2(C(=O)NC3CCC(C)CC3)CC2)cc1
|
C33274678_decoy
|
WEE1
|
Decoy
| 0
| -9.37345
| -8.12
| -4.17
| -7.988091
| 111,334
|
COc1cc([C@@H]2[C@@H]3CCCC[C@@]3(O)CC[NH+]2Cc2ccc(C)cc2)cc(OC)c1OC
|
C15953654_decoy
|
MK14
|
Decoy
| 0
| -5.82155
| -5.05
| -4.11
| -3.037104
| 188,832
|
Cc1nc(N2CCN(c3ccccc3F)CC2)[nH]c(=O)c1Cc1ccccc1
|
C04741661_decoy
|
MK14
|
Decoy
| 0
| -7.6939
| -6.39
| -1.74
| -3.653103
| 185,680
|
CC[C@@H](NS(=O)(=O)c1c(N)cc(Br)cc1Br)C(C)C
|
C49127404_decoy
|
MK14
|
Decoy
| 0
| -8.67533
| -4.44
| -3.68
| -4.584994
| 165,907
|
O=C(NN1CCOCC1)[C@]1(OCc2cccc(F)c2)C[C@@H](O)[C@@H](O)[C@@H](OCc2cccc(Cl)c2)C1
|
C35592608_decoy
|
MK14
|
Decoy
| 0
| -7.4297
| -6.09
| -3.57
| -4.733422
| 164,152
|
Cc1ccc(N(C)C(=O)[C@@H]2CNc3ccccc3O2)cc1
|
C50008711_decoy
|
MK14
|
Decoy
| 0
| -7.2962
| -4.74
| -1.53
| -3.955886
| 170,655
|
N#Cc1ccc(NCC(=O)NCCc2cccc3ccccc23)cc1
|
C50031478_decoy
|
MK14
|
Decoy
| 0
| -7.08003
| -5.2
| -1.76
| -3.910798
| 177,912
|
Cc1ccc([C@H](C)NC(=O)N2C[C@@H](c3ccccc3)O[C@@H](C)C2)o1
|
C67590236_decoy
|
MK14
|
Decoy
| 0
| -6.61637
| -6.03
| -1.3
| -4.646777
| 167,921
|
O=C(CCC1=c2ccccc2=[NH+]C1)NNC(=O)CCC1=c2ccccc2=[NH+]C1
|
C64120520_decoy
|
MK14
|
Decoy
| 0
| -7.96605
| -6.3
| -1.65
| -4.870789
| 159,804
|
CC(C)Cc1ccc([C@H](C)NC(=O)CSc2nnc(C[NH+]3CCCC3)n2-c2ccccc2)cc1
|
C12131980_decoy
|
MK14
|
Decoy
| 0
| -9.8017
| -5.09
| -2.99
| -4.816167
| 188,925
|
C/C(CC12C[C@@H]3C[C@@H](CC(Br)(C3)C1)C2)=N/NC(=O)c1cc(C2CC2)nc2c1c(C1CC1)nn2C
|
C22860147_decoy
|
WEE1
|
Decoy
| 0
| -10.4834
| -9.2
| -2.11
| -11.337969
| 114,877
|
CC[NH2+][C@H](c1ccccc1OC(F)F)c1cc(Br)sc1Br
|
C35560084_decoy
|
MK14
|
Decoy
| 0
| -6.32503
| -4.24
| -1.98
| -3.330974
| 172,591
|
CCN1C(=O)N(C2Cc3ccccc3C2)C(=O)C12CC[NH+](C[C@H]1C=c3ccccc3=[NH+]1)CC2
|
C63985638_decoy
|
CXCR4
|
Decoy
| 0
| -9.06756
| -8.08
| -1.21
| -6.747737
| 85,571
|
NS(=O)(=O)c1cccc(NC(=O)COC(=O)c2c3c(nc4ccccc24)CCCCC3)c1
|
C12461669_decoy
|
MK14
|
Decoy
| 0
| -6.6949
| -6.14
| -1.95
| -4.000471
| 163,483
|
CCC(CC)NC(=O)[C@@H](C)Oc1c(Cl)cc(Cl)cc1C[NH3+]
|
C35661879_decoy
|
MK14
|
Decoy
| 0
| -8.92859
| -5.07
| -3.85
| -3.398435
| 167,578
|
CSCC[C@H]1[NH2+][C@]2(C(=O)Nc3c(Cl)cccc32)[C@@H]2C(=O)N(CCc3ccccc3)C(=O)[C@@H]21
|
C08790340_decoy
|
MK14
|
Decoy
| 0
| -5.91889
| -5.39
| -3.27
| -3.316945
| 179,975
|
C[C@H](Oc1ccc(F)cc1)C(=O)Oc1ccc2c(c1)OC(N)=C(C#N)[C@H]2c1cccc(Cl)c1
|
C38651211_decoy
|
WEE1
|
Decoy
| 0
| -8.45653
| -10.22
| -1.82
| -8.598393
| 115,188
|
CCOCCC/[NH+]=C(/Nc1ccc(C(=O)[O-])cc1)N1CCN(c2cccc[nH+]2)CC1
|
C21046799_decoy
|
MK14
|
Decoy
| 0
| -7.5433
| -4.72
| -1.74
| -3.638041
| 183,496
|
CC(C)N1C(=O)/C(=N\Nc2ccc3ccccc3n2)c2ccccc21
|
C20986181_decoy
|
MK14
|
Decoy
| 0
| -7.63442
| -5.49
| -2.11
| -3.843442
| 177,344
|
CCN(CC[C@@H]1[NH+]=c2ccc(C)cc2=[NH+]1)C(=O)C1=C(C)N[C@@H](C(C)=O)[C@H]1C
|
C65406291_decoy
|
MK14
|
Decoy
| 0
| -6.11867
| -4.91
| -2.79
| -3.283397
| 160,966
|
NS(=O)(=O)c1ccc(CN/C(=N\c2ccccc2)S[C@H]2CC(=O)N(c3ccc(F)cc3)C2=O)cc1
|
C59489292_decoy
|
MK14
|
Decoy
| 0
| -6.77941
| -6.28
| -1.61
| -3.756869
| 164,163
|
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