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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
⌀ |
|---|---|---|---|---|---|---|---|---|---|
CCCCNC(=O)[C@@H](c1c(Cl)cccc1Cl)N(Cc1ccco1)C(=O)[C@@H]1C[C@@H]2C[C@H]([C@H]1C)C2(C)C
|
C36495465_decoy
|
MK14
|
Decoy
| 0
| -5.85653
| -5.06
| -4.58
| -4.261819
| 175,746
|
COc1ccc(Cl)cc1NC(=O)[C@@H]1CCCc2sc(NC(=O)c3ccc(Cl)cc3)nc21
|
C09073414_decoy
|
WEE1
|
Decoy
| 0
| -10.0098
| -6.15
| -5.58
| -6.781467
| 115,209
|
CC(C)c1ccc(N2C(=O)/C(=C\c3ccc(C#N)cc3)NC2=S)cc1
|
C07334979_decoy
|
MK14
|
Decoy
| 0
| -7.96156
| -5.25
| -0.95
| -3.472436
| 171,683
|
CC(C)C1=C[C@@H]([C@H]2NN[C@H]3SC(c4ccc(F)cc4)=NN23)N=N1
|
C38742394_decoy
|
MK14
|
Decoy
| 0
| -7.02206
| -7.43
| -1.59
| -3.745342
| 193,594
|
[NH2+]=c1n(CC[NH+]2CCCC2)c2ccccc2n1C[C@@H](O)c1ccco1
|
C00241422_decoy
|
CXCR4
|
Decoy
| 0
| -7.94597
| -8.14
| -3.06
| -4.100962
| 85,090
|
Cc1ccc(C)c(S(=O)(=O)[C@@H]2N=NN3c4ccccc4C(NCCc4c[nH]c5ccccc45)=[NH+][C@@H]23)c1
|
C39370576_decoy
|
MK14
|
Decoy
| 0
| -9.07122
| -5.44
| -2.46
| -4.351545
| 189,748
|
C[C@@H]1CN(c2ccc(CNC(=O)Cc3csc(-c4ccc(C(F)(F)F)cc4)n3)c[nH+]2)C[C@@H](C)O1
|
C46841262_decoy
|
WEE1
|
Decoy
| 0
| -8.95742
| -9.94
| -1.89
| -8.850974
| 112,091
|
O=C(NC[C@@H](O)c1ccccc1)C1=CC2=c3ccccc3=[NH+][C@H]2C(c2ccccc2)=N1
|
C39024848_decoy
|
MK14
|
Decoy
| 0
| -6.4744
| -6.4
| -2.19
| -3.308398
| 157,792
|
CC(C)(C)c1cc(NC(=O)Nc2cccc(Cl)c2Cl)no1
|
CHEMBL302379_active
|
MK14
|
Active
| 1
| -7.39453
| -5.65
| -1.32
| -4.242631
| 157,704
|
CC(C)CCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3sccc3C(N)=O)nnc12
|
C10058370_decoy
|
MK14
|
Decoy
| 0
| -8.47167
| -6.3
| -2.99
| -4.897765
| 191,235
|
CCC(=O)Nc1cccc(NC(=S)NC(=O)/C=C/c2cccs2)c1C
|
C36566902_decoy
|
MK14
|
Decoy
| 0
| -9.15656
| -7
| -1.4
| -7.415756
| 166,186
|
Clc1cccc(COc2ccc(C[NH2+]CCc3c[nH]c4ccccc34)cc2)c1
|
C40728176_decoy
|
MK14
|
Decoy
| 0
| -8.34306
| -5.2
| -1.25
| -4.117466
| 166,053
|
CCOC1CC[NH+]([C@H](c2ccccc2Br)[C@H]([NH3+])CC)CC1
|
C43092440_decoy
|
CXCR4
|
Decoy
| 0
| -8.25433
| -7.33
| -4.74
| -9.683133
| 85,056
|
C[C@@H]1CCc2c(sc3c2C(=O)N[S@@]([O-])=[NH+]3)C1
|
C57340685_decoy
|
WEE1
|
Decoy
| 0
| -8.18566
| -8.45
| -0.37
| -7.526041
| 116,998
|
Brc1cc(C[NH2+]CCCC[NH+]2CCCC2)cc2c1OCCCO2
|
C65932052_decoy
|
CXCR4
|
Decoy
| 0
| -9.66346
| -8.09
| -0.61
| -12.73084
| 85,280
|
Cc1cc(C)c(NC(=O)c2cc([N+](=O)[O-])ccc2Br)c(C)c1
|
C64126880_decoy
|
MK14
|
Decoy
| 0
| -7.54069
| -7.14
| -1.56
| -6.999326
| 188,719
|
NN1C(SCC2[NH+]=c3ccccc3=[NH+]2)=NN[C@@H]1c1ccc(Cl)cc1
|
C63744007_decoy
|
MK14
|
Decoy
| 0
| -6.26237
| -6.8
| -1.06
| -5.643773
| 162,062
|
COc1c2c(cc3c1[C@@H](C#CCOc1cc(C)c(Cl)cc1C(C)C)[NH+](C)CC3)OCO2
|
C09033697_decoy
|
MK14
|
Decoy
| 0
| -6.85104
| -5.98
| -2.51
| -3.294338
| 172,374
|
O=C1NC2(CCCCC2)C(=O)N1Cc1ccc(-c2ccccc2)cc1
|
C05292651_decoy
|
MK14
|
Decoy
| 0
| -7.92409
| -6.17
| -0.25
| -4.242055
| 188,729
|
CC[NH+]1CCC2(CC1)Oc1ccc(Br)cc1[C@H]1CC(c3ccc(Cl)cc3Cl)=NN12
|
C09461611_decoy
|
MK14
|
Decoy
| 0
| -6.99977
| -5.14
| -0.99
| -2.954777
| 172,427
|
CC[C@H]1CSC(N(CC(=O)c2ccc3c(c2)OCCO3)c2ccc(Cl)cc2)=[NH+]1
|
C26442113_decoy
|
CXCR4
|
Decoy
| 0
| -9.52252
| -6.69
| -1.95
| -6.913002
| 85,759
|
CCO[C@H]1CC[C@]2(C1)[C@H](c1ccccc1O)CCCN2Cl
|
C39513324_decoy
|
MK14
|
Decoy
| 0
| -6.15112
| -4.42
| -3.76
| -2.20903
| 158,752
|
Cc1cc([N+](=O)[O-])ccc1N[C@@H](C)c1ccc(F)c(Br)c1
|
C37299814_decoy
|
MK14
|
Decoy
| 0
| -6.94824
| -4.14
| -0.9
| -3.620923
| 188,806
|
CC[NH+]1CCN([C@H](c2cccs2)[C@@H](C)NC(=S)Nc2cccc(C)c2C)CC1
|
C22941975_decoy
|
MK14
|
Decoy
| 0
| -5.83627
| -6.38
| -3.25
| -4.964985
| 169,864
|
CC(=O)Nc1c(C)cc(C)cc1-c1nnc(S[C@H](C)C(=O)Nc2ccc(F)cc2C)nc1[O-]
|
C64774523_decoy
|
WEE1
|
Decoy
| 0
| -9.13957
| -8.79
| -3.02
| -7.82756
| 112,902
|
CC(=O)N[C@@H]1[C@@H](Oc2ccc(C)cc2C)O[C@H]2CO[C@H](c3ccco3)O[C@@H]2[C@H]1O
|
C08301912_decoy
|
WEE1
|
Decoy
| 0
| -5.29755
| -6.14
| -1.56
| -3.843978
| 112,409
|
CNC(=O)C1=C(C)[NH+]=C2SCCCN2[C@@H]1c1ccc(NC(=O)c2ccc(OC)cc2OC)cc1
|
C35337733_decoy
|
WEE1
|
Decoy
| 0
| -8.43017
| -8.71
| -1.55
| -7.944281
| 112,121
|
CC(C)[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)N1CCC(C(=O)c2ccccc2)CC1
|
C12786642_decoy
|
MK14
|
Decoy
| 0
| -7.99997
| -5.02
| -2.72
| -4.260007
| 187,129
|
CC(C)C[NH+]1CCN(c2nc(C#N)c3c(c2C(=S)NC2CCCCC2)CC(C)(C)OC3)CC1
|
C39930507_decoy
|
MK14
|
Decoy
| 0
| -7.53269
| -4.12
| -2.81
| -3.279004
| 170,444
|
CC[C@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)NCc2ccc(-c3ccc(Cl)cc3)o2)C1=O
|
C21237098_decoy
|
WEE1
|
Decoy
| 0
| -7.23025
| -9.01
| -2.86
| -6.570442
| 111,723
|
COC(=O)C[C@H]1SC2=C(C(=O)Nc3cccc(C)c3)[C@@H](c3cccc(F)c3)C(C#N)=C(N)N2C1=O
|
C03770428_decoy
|
WEE1
|
Decoy
| 0
| -8.03551
| -4.3
| -2.25
| -5.066231
| 111,356
|
O=C([O-])CCNS(=O)(=O)c1ccc(NC(=O)[C@H](Sc2ccccc2)c2ccccc2)cc1
|
C13395386_decoy
|
MK14
|
Decoy
| 0
| -8.10697
| -5.25
| -4.11
| -4.7622
| 186,583
|
Cc1ccc2nc(COC(=O)[C@H]3CC(=O)N(c4cccc(C)c4C)C3)cc(=O)n2c1
|
C07435829_decoy
|
MK14
|
Decoy
| 0
| -7.22494
| -5.82
| -1.45
| -4.531286
| 174,560
|
COc1ccccc1N1CC[NH+](C[C@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@@](C)(OC)[C@@]4(O)C[C@@H]32)CC1
|
C08964824_decoy
|
MK14
|
Decoy
| 0
| -7.63909
| -5.65
| -2.4
| -3.812901
| 171,475
|
CC(=O)[C@@H]1CC[C@H]2[C@H]3CCC4=C/C(=N\OCC(=O)NCCc5ccc(O)c(O)c5)CC[C@]4(C)[C@@H]3CC[C@]12C
|
C36602835_decoy
|
WEE1
|
Decoy
| 0
| -11.1789
| -7.03
| -2.99
| -6.829202
| 115,786
|
C=CCOC[C@H](O)C[NH+](Cc1nc2scc(-c3cccc(OC)c3)c2c(=O)[nH]1)Cc1ccco1
|
C35747513_decoy
|
MK14
|
Decoy
| 0
| -9.28932
| -6.47
| -2.69
| -9.119946
| 182,848
|
NC1=N[C@@H](Nc2ccc(Br)cc2)C2=NC=NC2=N1
|
C39275509_decoy
|
WEE1
|
Decoy
| 0
| -7.30823
| -6.78
| -0.39
| -6.604306
| 112,564
|
CC1(C)[C@@H]2CC[C@@]1(C)[C@H](NC(=O)c1cc(N)ccc1Br)C2
|
C45623894_decoy
|
MK14
|
Decoy
| 0
| -8.40284
| -7.86
| -0.18
| -14.10408
| 172,353
|
CCc1ccc([C@H]2CN3C(=O)CN(Cc4c(F)cccc4Cl)C(=O)[C@]3(C)[C@@H]3[NH+]=c4ccccc4=C32)cc1
|
C63375166_decoy
|
MK14
|
Decoy
| 0
| -7.87032
| -5.75
| -2.44
| -4.371311
| 172,515
|
N#CC1=C(N)NC(SCC(=O)Nc2ccc(OC(F)(F)F)cc2)=C(C#N)C12CCCCC2
|
C39335251_decoy
|
MK14
|
Decoy
| 0
| -7.39282
| -5.75
| -4.45
| -3.678853
| 159,553
|
O=C(CSc1nnc2n1[C@H](c1ccco1)Nc1ccccc1-2)NCCC1[NH+]=c2ccccc2=[NH+]1
|
C64688307_decoy
|
MK14
|
Decoy
| 0
| -9.25508
| -7.52
| -4.01
| -6.518803
| 163,569
|
CCOc1c(Br)cc(Cl)cc1NC(=O)CCC[NH2+]C(C)C
|
C37634336_decoy
|
MK14
|
Decoy
| 0
| -7.65893
| -3.8
| -3.92
| -2.971694
| 169,779
|
CC(C)c1ccc(C(=O)CN2C(=O)N[C@@](C)(c3ccc4c(c3)OCCO4)C2=O)c(C(C)C)c1
|
C24796846_decoy
|
MK14
|
Decoy
| 0
| -7.66897
| -5.3
| -2.26
| -3.679384
| 177,546
|
CC(C)n1c(=O)n(C)c2cc(-c3ocnc3-c3ccc(F)cc3)ccc21
|
CHEMBL195016_active
|
MK14
|
Active
| 1
| -5.29991
| -4.98
| -1.6
| -2.781365
| 157,605
|
Cc1ccc([C@H]2c3ccsc3CC[NH+]2CC(=O)N2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)[C@H](C)C2)cc1
|
C34829719_decoy
|
MK14
|
Decoy
| 0
| -7.38106
| -5.3
| -3.61
| -3.626452
| 192,786
|
CN1/C(=C\C=C\c2c3sc(-c4ccccc4)c(O)[n+]3c3ccccc3[n+]2C)C(C)(C)c2ccccc21
|
C16693734_decoy
|
CXCR4
|
Decoy
| 0
| -9.90188
| -10.31
| -3.47
| -7.481061
| 83,644
|
CC[C@H](C)NS(=O)(=O)c1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@H](c1ccc(O)cc1)N2
|
C13637999_decoy
|
WEE1
|
Decoy
| 0
| -9.68206
| -9.3
| -1.6
| -8.666375
| 113,411
|
C[C@@H](Sc1nc2sc3c(c2c(=O)n1C)CC(C)(C)OC3)C(=O)Nc1ccccc1
|
C01295230_decoy
|
MK14
|
Decoy
| 0
| -8.72786
| -5.66
| -2.63
| -4.602216
| 174,583
|
O=C(NCc1ccc(-c2ccccn2)s1)[C@@H]1CN(C(=O)c2ccc3ccccc3c2)CC12CC[NH2+]CC2
|
C39677619_decoy
|
WEE1
|
Decoy
| 0
| -9.69109
| -8.67
| -2.13
| -7.164775
| 116,290
|
Cc1ccc(-n2c(S[C@@H](C)c3nc4sc(C)c(C)c4c(=O)[nH]3)nc3ccccc3c2=O)cc1
|
C10442419_decoy
|
MK14
|
Decoy
| 0
| -8.27569
| -5.96
| -4.22
| -3.866767
| 170,475
|
O=C(NC1CC1)[C@@H]1CCCN(C(=O)c2cccc(NS(=O)(=O)c3ccc4c(c3)CCCC4)c2)C1
|
C21710596_decoy
|
WEE1
|
Decoy
| 0
| -8.2486
| -9.03
| -3.47
| -8.30762
| 113,331
|
CC(C)(C)c1cc(NC(=O)Nc2cccc(Cl)c2Cl)on1
|
CHEMBL292482_active
|
MK14
|
Active
| 1
| -7.82435
| -4.45
| -4.81
| -4.832265
| 157,634
|
CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NCc3cccs3)c2)[nH]1
|
CHEMBL452471_active
|
MK14
|
Active
| 1
| -8.16952
| -5.04
| -0.2
| -4.131509
| 157,667
|
Cc1ccc(-n2c(S[C@@H](C)C(=O)N3C[C@@H](C)C[C@H](C)C3)nc3ccccc3c2=O)cc1
|
C10074637_decoy
|
MK14
|
Decoy
| 0
| -6.20501
| -5.06
| -2.22
| -3.117827
| 185,037
|
CC[C@@H](c1nnnn1CCc1ccccc1)[NH+](Cc1cc2cc(OC)c(OC)cc2[nH]c1=O)C1CCCC1
|
C13064531_decoy
|
MK14
|
Decoy
| 0
| -7.6443
| -5.02
| -1.74
| -3.829115
| 164,894
|
COc1c(Br)cc(Br)cc1C(=O)Nc1sc2c(c1C(N)=O)CC[C@H](C)C2
|
C08901419_decoy
|
MK14
|
Decoy
| 0
| -10.5492
| -4.47
| -1.6
| -4.083309
| 177,227
|
Cc1n[nH]c2c1[C@@H](c1ccccc1)N(c1ccc(Br)cc1)C2=O
|
C00626619_decoy
|
MK14
|
Decoy
| 0
| -6.68473
| -6.32
| -0.17
| -3.746004
| 171,711
|
C=CCn1c(COc2cc(C)cc(C)c2)nnc1SCC(=O)Nc1cc(Cl)ccc1OC
|
C14125968_decoy
|
MK14
|
Decoy
| 0
| -8.11007
| -5.92
| -1.82
| -5.422627
| 166,328
|
C[NH+](C)CCNC(=S)c1c(-c2ccccc2)c2c3n(c(COc4ccccc4)nn13)CCCC2
|
C03227221_decoy
|
MK14
|
Decoy
| 0
| -10.5139
| -4.73
| -4.52
| -5.631289
| 180,729
|
CCCC[NH+](CC)CCCNC(=O)Nc1sc2nc3n(c(=O)c2c1C)CC[C@@H](C)CC3
|
C08605191_decoy
|
MK14
|
Decoy
| 0
| -8.38538
| -4.8
| -4.04
| -4.111442
| 165,355
|
COc1cc2oc(=O)cc(C)c2cc1CCC(=O)NCCc1c[nH]c2ccc(Cl)cc12
|
C12296704_decoy
|
MK14
|
Decoy
| 0
| -8.91011
| -2.53
| -1.97
| -4.512413
| 178,400
|
O=C1[NH+]=c2ccccc2=C2S[C@H](C(=O)NCCN3CCN(c4ccccc4F)CC3)C=C12
|
C63479137_decoy
|
MK14
|
Decoy
| 0
| -8.43011
| -5.76
| -2.34
| -3.997302
| 158,313
|
CC[NH+](C)CCn1c(CCl)nc2ccc(F)c(F)c21
|
C54131293_decoy
|
MK14
|
Decoy
| 0
| -5.67534
| -4.59
| -1.41
| -2.970438
| 158,646
|
COc1ccc2c(c1OC1CCCC1)OCC[C@H]2Nc1c(Cl)cncc1Cl
|
C49089839_decoy
|
MK14
|
Decoy
| 0
| -9.42154
| -5.1
| -0.9
| -5.299217
| 190,861
|
O=S(=O)(c1ccc(Cl)c(Cl)c1)N1CCC[C@@H]1c1ccc2c(c1)OCCO2
|
C12972046_decoy
|
MK14
|
Decoy
| 0
| -9.2518
| -7.45
| -1.34
| -3.739133
| 192,138
|
O=C(CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1)Nc1ccc2c(c1)CCC2
|
C12546825_decoy
|
MK14
|
Decoy
| 0
| -8.89706
| -5.48
| -1.74
| -4.722197
| 179,440
|
CCn1nc(C)c(Br)c1C(=O)N1C[C@H](C(=O)NCCCCCC(=O)[O-])C2(CC[NH2+]CC2)C1
|
C39660143_decoy
|
MK14
|
Decoy
| 0
| -7.24727
| -5.48
| -3.29
| -4.573401
| 191,992
|
O=c1[nH]c2cc(Br)c([C@@H](O)c3ccc(Cl)cc3)cc2[nH]1
|
C52094927_decoy
|
MK14
|
Decoy
| 0
| -6.30676
| -5.6
| -0.59
| -2.776384
| 159,464
|
COC(=O)[C@@H]1[NH+]=c2ccc(Br)cc2=C1NC(=O)CN1CCN(c2cc(Cl)ccc2C)CC1
|
C38604051_decoy
|
MK14
|
Decoy
| 0
| -9.08269
| -5.25
| -2.09
| -5.556206
| 172,851
|
O=C(CC12CC3CC(CC(C3)C1)C2)NNC(=O)[C@@H](Cc1ccccc1)NC(=O)c1ccccc1
|
C26772763_decoy
|
MK14
|
Decoy
| 0
| -7.9474
| -5.24
| -4.31
| -4.324325
| 177,803
|
N#Cc1cccc2c1=[NH+]CC=2C1=CC[NH+](CC[C@H]2OCCc3cc(C(N)=O)ccc32)CC1
|
C52595189_decoy
|
CXCR4
|
Decoy
| 0
| -10.1726
| -7.31
| -3.14
| -6.272218
| 84,969
|
CCCCC(=O)Nc1cccc(NC(=S)NC(=O)c2ccc(-c3ccc(Cl)cc3Cl)o2)c1
|
C14276211_decoy
|
MK14
|
Decoy
| 0
| -7.81105
| -6.82
| -2.46
| -5.061629
| 187,729
|
Cc1cc(OC[C@H](O)C[NH2+][C@@H](C)CC[NH+](C)C)ccc1Cl
|
C49557191_decoy
|
CXCR4
|
Decoy
| 0
| -8.19957
| -6.17
| -3.38
| -7.401361
| 83,160
|
COc1ccc(CN2C(=O)c3oc4cc(C)cc(C)c4c(=O)c3[C@@H]2c2ccc(Cl)cc2)cc1
|
C40057043_decoy
|
MK14
|
Decoy
| 0
| -6.53072
| -6.29
| -3.02
| -3.944974
| 181,313
|
Cc1ccc(NC(=S)N(Cc2ccc3c(c2)OCO3)Cc2cc3ccc(C)c(C)c3[nH]c2=O)c(C)c1
|
C00885084_decoy
|
MK14
|
Decoy
| 0
| -6.97341
| -4.89
| -2.22
| -3.495388
| 183,684
|
CCO/C([O-])=C1/C(C)=NC(SCC(=O)Nc2ccc(C)c(C)c2)=N[C@H]1c1ccccc1OC
|
C58961604_decoy
|
WEE1
|
Decoy
| 0
| -9.5273
| -8.33
| -1.69
| -8.630792
| 116,748
|
COc1ccc([C@H]2C3=C(N=[NH+][C@H]3c3ccc(Br)cc3)C(=O)N2c2ccc(C)cc2)c(OC)c1
|
C39446049_decoy
|
MK14
|
Decoy
| 0
| -6.914
| -4.66
| -0.74
| -3.151611
| 187,850
|
Cc1ccc2cc(CN(Cc3cccs3)C(=S)Nc3ccc(F)cc3)c(=O)[nH]c2c1
|
C00884469_decoy
|
MK14
|
Decoy
| 0
| -6.5741
| -4.71
| -5.18
| -3.22566
| 184,681
|
CCc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2cc(OC)ccc2OC)cc1
|
C21228647_decoy
|
MK14
|
Decoy
| 0
| -6.91747
| -4.83
| -2.33
| -3.11649
| 176,042
|
CN1CCc2cc([C@@H](CNS(=O)(=O)c3ccc4c(c3)OCCO4)N3CCOCC3)ccc21
|
C22735669_decoy
|
MK14
|
Decoy
| 0
| -7.51974
| -4.15
| -1.79
| -4.017162
| 193,045
|
Cc1cc(C2=CSC(=C3C=CC(=NC(=O)c4ccco4)C=C3)N2)c(C)n1C[C@@H]1CCCO1
|
C12693131_decoy
|
MK14
|
Decoy
| 0
| -8.82492
| -5.37
| -3.99
| -4.406956
| 189,964
|
CCN(CC(=O)NC(C)C)[C@@H](c1ccccc1Br)[C@@H](C)[NH3+]
|
C43093061_decoy
|
MK14
|
Decoy
| 0
| -5.20263
| -4.83
| -2.24
| -2.57117
| 166,135
|
C[C@@]1(C2=NO[C@H](CNc3ncc(C(F)(F)F)cc3Cl)C2)NC(=O)N(c2ncc(C(F)(F)F)cc2Cl)N1
|
C12856937_decoy
|
MK14
|
Decoy
| 0
| -8.24418
| -6.33
| -2.08
| -5.179459
| 181,943
|
Cc1cccc([C@@H]2Nc3ccc(OCCOc4ccccc4)cc3[C@H]3C=CC[C@@H]32)c1
|
C14480196_decoy
|
MK14
|
Decoy
| 0
| -5.48118
| -7.66
| -0.99
| -3.852523
| 185,386
|
CSc1ccccc1NC(=O)C(=O)NC[C@H](c1ccc2c(c1)CCN2C)[NH+]1CCCC1
|
C08964093_decoy
|
MK14
|
Decoy
| 0
| -8.03559
| -6.59
| -2.99
| -4.67531
| 161,874
|
CCOC[C@@H](O)C[NH+](Cc1nc2scc(-c3ccccc3Cl)c2c(=O)[nH]1)C(C)C
|
C36205456_decoy
|
MK14
|
Decoy
| 0
| -9.87041
| -6.96
| -2.03
| -10.979224
| 183,550
|
O=C1N[C@@H](c2ccc(Br)cc2)[C@@H](C(=O)c2ccc(Cl)cc2)[C@](O)(C(F)(F)F)N1
|
C36056505_decoy
|
WEE1
|
Decoy
| 0
| -7.4305
| -4.79
| -1.4
| -5.760205
| 115,133
|
CCCOc1ccc([C@H]2CN3C(=O)CN(Cc4ccccc4)C(=O)[C@]3(C)[C@H]3[NH+]=c4ccccc4=C23)cc1OC
|
C63363073_decoy
|
MK14
|
Decoy
| 0
| -7.37928
| -5.26
| -4.88
| -4.119355
| 192,870
|
COC(=O)[C@@H]1CC2=C3CC=CC=C3N=C2[C@H]2C[C@H]([NH2+]C3CC3)C[C@@H](c3ccc(C(F)(F)F)cc3)N21
|
C39560852_decoy
|
WEE1
|
Decoy
| 0
| -7.9535
| -5.84
| -2.42
| -5.378571
| 111,634
|
O=C(NN1C(=O)N[C@H](Cc2c[nH]c3ccccc23)C1=O)c1cc2c(s1)-c1ccccc1CC2
|
C28848044_decoy
|
MK14
|
Decoy
| 0
| -6.66204
| -6.08
| -1.98
| -3.25281
| 166,696
|
COc1ccccc1[C@@H]1[NH2+][C@](CC2CCCCC2)(C(=O)[O-])[C@@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@H]21
|
C33899976_decoy
|
WEE1
|
Decoy
| 0
| -7.9464
| -9.34
| -2.6
| -9.355976
| 114,248
|
CC(C)(C)NC(=S)N/N=C/c1cc(Br)ccc1O
|
C01037895_decoy
|
MK14
|
Decoy
| 0
| -8.41405
| -5.01
| -1.04
| -4.518356
| 165,123
|
CC[C@@H](c1nnnn1Cc1ccccc1)[NH+](Cc1ccccc1)Cc1cc2cc(C)c(C)cc2[nH]c1=O
|
C13064636_decoy
|
MK14
|
Decoy
| 0
| -8.40952
| -5.6
| -2
| -5.071361
| 163,739
|
Nn1c(N/N=C/c2cccc3ccccc23)nnc1SCCC(=O)Nc1ccc(Cl)cc1
|
C20912711_decoy
|
MK14
|
Decoy
| 0
| -9.27284
| -4.62
| -2.36
| -3.98935
| 167,440
|
CC(=O)Nc1ccc(NC(=O)[C@H](C)[NH2+][C@@H](C)c2ccccc2F)cc1
|
C32811272_decoy
|
CXCR4
|
Decoy
| 0
| -7.49292
| -8.59
| -2.37
| -7.177954
| 84,642
|
CCC[C@H](C)C(=O)N1C[C@H](C(=O)NC(c2ccc(OC)cc2)c2ccc(OC)cc2)C2(CC[NH2+]CC2)C1
|
C39676553_decoy
|
WEE1
|
Decoy
| 0
| -7.5416
| -8.19
| -3.74
| -7.048834
| 113,789
|
CC1(C)CC(=O)C=C(NC[C@@H]2c3ccccc3CCN2C(=S)NC2CCCC2)C1
|
C08717074_decoy
|
MK14
|
Decoy
| 0
| -6.54386
| -1.1
| -2.87
| -2.3364
| 169,887
|
NC(=O)N[C@@H](CC1=c2ccccc2=[NH+]C1)C(=O)Nc1ccc(SC2CCCC2)cc1
|
C64073398_decoy
|
MK14
|
Decoy
| 0
| -7.57337
| -4.8
| -1.75
| -3.674589
| 160,720
|
COc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCC(=O)NC34CC5CC(CC(C5)C3)C4)n2)cc1
|
C08451155_decoy
|
MK14
|
Decoy
| 0
| -7.8601
| -5.93
| -3.98
| -4.177579
| 179,438
|
CC[C@@H](C)[C@H](NC(=O)Nc1cccc(Br)c1)C(=O)Nc1nnc(-c2ccc(F)cc2)s1
|
C35729065_decoy
|
WEE1
|
Decoy
| 0
| -9.13167
| -6.28
| -1.6
| -5.465433
| 115,340
|
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