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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
⌀ |
|---|---|---|---|---|---|---|---|---|---|
Cc1cc(S(=O)(=O)NCC2(c3ccc(F)cc3)CCOCC2)c(Cl)cc1Cl
|
C49520942_decoy
|
MK14
|
Decoy
| 0
| -6.99539
| -4.88
| -3.55
| -3.230316
| 185,564
|
Cc1ccc(COc2ccc(Cl)cc2CN[C@H](C)[C@H](O)c2ccccc2)cc1
|
C20875167_decoy
|
MK14
|
Decoy
| 0
| -8.04385
| -3.68
| -5.08
| -4.087337
| 166,096
|
C[C@H](c1ccccc1Cl)[NH+](C)Cc1cc(=O)n2ccsc2[nH+]1
|
C53235316_decoy
|
CXCR4
|
Decoy
| 0
| -8.49491
| -7.48
| -1.37
| -7.564775
| 83,659
|
Cc1ccc(NC2=NN=C(c3ccc(CC(N)=O)s3)CS2)cc1
|
C09884193_decoy
|
MK14
|
Decoy
| 0
| -8.83929
| -4.91
| -1.85
| -4.771649
| 190,480
|
CCc1[nH]c2ccccc2c1C(c1c(CC)[nH]c2ccccc12)[C@H]1CCCCC1=O
|
C01709026_decoy
|
MK14
|
Decoy
| 0
| -5.81847
| -5.42
| -3.78
| -3.289055
| 166,077
|
Cc1cc(Br)ccc1N1C(N)=C(C#N)[C@H](c2ccc3c(c2)OCO3)C2=C1CC(C)(C)CC2=O
|
C00707308_decoy
|
MK14
|
Decoy
| 0
| -6.05856
| -4.97
| -0.43
| -2.683539
| 172,725
|
CCC[NH+]1CCc2c(sc(NC(=O)CCSc3ccc(F)cc3)c2C(N)=O)C1
|
C05192823_decoy
|
CXCR4
|
Decoy
| 0
| -10.6344
| -8.29
| -1.38
| -12.299562
| 84,238
|
NC(=O)[C@H]1Cc2ccccc2CN1CC(=O)NC1CCCCCCC1
|
C60942651_decoy
|
MK14
|
Decoy
| 0
| -7.92776
| -6.8
| -1.86
| -9.749102
| 190,510
|
COC(=O)c1c(NC(=O)c2cc3c(ccc4ccccc43)oc2=O)sc2c1CC[NH+](C(C)C)C2
|
C09369224_decoy
|
MK14
|
Decoy
| 0
| -7.93065
| -5.46
| -0.61
| -3.699128
| 182,377
|
COc1ccc(C2=NC3(CC[NH+](C)CC3)N[C@H](c3cc(Br)ccc3O)C2)cc1
|
C65298098_decoy
|
MK14
|
Decoy
| 0
| -8.15318
| -5.64
| -0.83
| -4.502603
| 160,917
|
CCCCC1CCC(C(=O)Nc2sc3c(c2C(=O)N[C@@H]2CCS(=O)(=O)C2)CC[C@H](C)C3)CC1
|
C40038601_decoy
|
WEE1
|
Decoy
| 0
| -11.1105
| -8.19
| -2.76
| -9.349727
| 114,997
|
CCN1/C(=C\C=C\c2sc3ccc(OC)cc3[n+]2CC)Sc2cc(/C=C/c3ccc(OC)cc3)ccc21
|
C39775535_decoy
|
MK14
|
Decoy
| 0
| -9.21394
| -4.71
| -1.88
| -4.181907
| 172,863
|
Oc1ccccc1N1CCN(C[C@@H](O)COC(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1
|
C12561460_decoy
|
MK14
|
Decoy
| 0
| -8.05842
| -6.77
| -2.75
| -4.802158
| 177,749
|
COc1ccc(N2CC(=O)C([C@H]3[NH+]=c4ccc(C)cc4=[NH+]3)=C2N)cc1Cl
|
C63515063_decoy
|
CXCR4
|
Decoy
| 0
| -8.61707
| -7.42
| -1.75
| -6.478096
| 83,371
|
CNC(=O)C1CCN(c2cc(F)ccc2N)CC1
|
C52120585_decoy
|
WEE1
|
Decoy
| 0
| -7.71064
| -7.86
| -1.89
| -6.49588
| 112,635
|
Cc1ccccc1CC(C)(C)NC(=O)Cc1ccc(S(N)(=O)=O)cc1
|
C67299712_decoy
|
MK14
|
Decoy
| 0
| -7.95708
| -5.74
| -2.07
| -5.3633
| 166,221
|
O=C(NNC(=O)[C@@H]1CCCO1)c1ccc(Cl)cc1I
|
C32261955_decoy
|
MK14
|
Decoy
| 0
| -8.44037
| -4.23
| -2.09
| -3.577401
| 193,383
|
COc1cccc([C@@H]2NC(=O)N(C)C3=C2C(=O)N([C@H](C)c2ccccc2)C3)c1OC
|
C04461363_decoy
|
MK14
|
Decoy
| 0
| -5.07925
| -6.1
| -1.87
| -3.089858
| 184,373
|
Nc1nc(-c2cccs2)cn1/N=C/c1ccc(Cl)cc1Cl
|
C00254989_decoy
|
MK14
|
Decoy
| 0
| -8.73569
| -4.89
| -0.11
| -3.787222
| 159,338
|
COc1ccc([C@@H](CNC(=O)c2ccc(S(=O)(=O)c3ccc(C)cc3)o2)[NH+]2CCCCCC2)cc1
|
C40322866_decoy
|
MK14
|
Decoy
| 0
| -8.1701
| -5.29
| -2.49
| -4.344522
| 190,203
|
COC(=O)c1ccc([C@@H]2N=C(c3ccc4c(c3)OCO4)C[C@H](c3ccccc3O)[NH2+]2)cc1
|
C12139792_decoy
|
MK14
|
Decoy
| 0
| -7.35935
| -5.71
| -1.26
| -3.511174
| 165,354
|
O=C([O-])c1ccccc1C(=O)NCCCCSC1=[NH+]N=C2c3ccccc3N[C@H]2N1C[C@@H]1CCCO1
|
C13113440_decoy
|
MK14
|
Decoy
| 0
| -8.83723
| -6.2
| -4.23
| -5.427643
| 180,095
|
C[C@@H]1C[C@@H](NC(=O)N2CCC(NC(=O)CC3CCCC3)CC2)c2ccccc21
|
C66978290_decoy
|
MK14
|
Decoy
| 0
| -6.78452
| -4.8
| -4.3
| -3.265978
| 177,718
|
C=CCOc1ccc([C@H]2c3c(-c4cc(Cl)c(C)cc4O)n[nH]c3C(=O)N2CCCO)cc1OCC
|
C39914015_decoy
|
MK14
|
Decoy
| 0
| -5.96446
| -5.71
| -0.35
| -3.634013
| 180,112
|
C[C@@H](Oc1cccc2cccnc12)C(=O)NNC(=S)NC(=O)c1cc2ccccc2oc1=O
|
C03669166_decoy
|
MK14
|
Decoy
| 0
| -7.25525
| -7.54
| -1.28
| -4.320033
| 181,795
|
COc1ccc(-c2cc(CN3C(=O)N[C@@]4(CCCc5ccccc54)C3=O)on2)cc1
|
C10498266_decoy
|
MK14
|
Decoy
| 0
| -7.37091
| -6.86
| -1.18
| -4.279704
| 184,388
|
c1ccc(Nc2nc(CS[C@@H]3NN=C(C4=c5ccccc5=[NH+]C4)N3C[C@@H]3CCCO3)cs2)cc1
|
C38796717_decoy
|
MK14
|
Decoy
| 0
| -9.97749
| -5.61
| -1.66
| -5.583497
| 173,102
|
CCC(C)(C)[C@H]1CCc2c(sc3c2C(O)=N[C@H](c2cc(Cl)cc(OC)c2O)N3)C1
|
C08919857_decoy
|
MK14
|
Decoy
| 0
| -7.31898
| -5.09
| -1.88
| -3.275856
| 176,280
|
C=C1C[C@]23CC[C@@H]4[C@](C)(CCC[C@]4(C)C(=O)OC)[C@H]2CC[C@@]1(O)C3
|
C02561272_decoy
|
MK14
|
Decoy
| 0
| -8.16503
| -4.46
| -2.67
| -2.58716
| 158,761
|
Oc1c(Cl)cc(Cl)cc1/C=N/c1cc(C(F)(F)F)ccc1N1CCOCC1
|
C00710875_decoy
|
MK14
|
Decoy
| 0
| -7.0913
| -5.17
| -1.15
| -3.309102
| 185,467
|
Cc1ccc(NC(=O)CCC(=O)NNC(=O)[C@H](C)c2ccc(CC(C)C)cc2)c(C)c1
|
C66199252_decoy
|
MK14
|
Decoy
| 0
| -8.12794
| -4.67
| -2.18
| -3.899999
| 178,571
|
COc1cc2nc(C[NH2+][C@@H](C)c3ccccc3C)[nH]c(=O)c2cc1OC
|
C33040106_decoy
|
MK14
|
Decoy
| 0
| -5.97227
| -5.35
| -1.5
| -4.506382
| 188,881
|
O=C(CSc1nnc(-c2ccc(F)cc2)n1CC[NH+]1CCOCC1)Nc1ccc2[nH]c(=O)[nH]c2c1
|
C09477320_decoy
|
CXCR4
|
Decoy
| 0
| -10.2844
| -8.18
| -1.18
| -8.023064
| 84,195
|
O=C1[C@H]2[C@@H](C(=O)N1c1ccc3ccccc3c1)[C@@]1(C(=O)Nc3ccccc31)[NH+]1CCC[C@@H]21
|
C16010115_decoy
|
MK14
|
Decoy
| 0
| -6.38114
| -6.65
| -3.17
| -2.714628
| 166,887
|
O=C(CSc1ncnc2scc(-c3ccc(F)cc3)c12)NNC(=O)c1ccc(F)cc1
|
C21120426_decoy
|
WEE1
|
Decoy
| 0
| -8.39541
| -9.02
| -2.52
| -8.363137
| 115,175
|
Cc1ccc(CNC(=O)C2CCN([C@@H]3[NH+]=c4ccc(Br)cc4=[NH+]3)CC2)o1
|
C63695670_decoy
|
CXCR4
|
Decoy
| 0
| -7.8619
| -8.24
| -1.17
| -6.620232
| 85,216
|
CS(=O)(=O)Nc1ccc(Oc2ncnc3scc(-c4ccccc4)c23)cc1
|
C29621991_decoy
|
MK14
|
Decoy
| 0
| -6.58294
| -4.87
| -2.07
| -3.990372
| 190,798
|
NS(=O)(=O)c1cccc(N[C@H]2CCc3ccccc3C2)c1
|
C37201061_decoy
|
WEE1
|
Decoy
| 0
| -8.44802
| -5.62
| -3.26
| -3.460288
| 115,624
|
C[C@@H]1[NH+]=c2ccccc2=C1C(=O)[C@H](C)S[C@@H]1NN=C(c2cc[nH+]cc2)N1C1CC1
|
C39776992_decoy
|
CXCR4
|
Decoy
| 0
| -8.55234
| -8.73
| -3.33
| -8.388272
| 85,656
|
Cc1ccccc1C(=O)N[C@H](CC(C)C)C(=O)Nc1cc(S(=O)(=O)N2CCCC2)ccc1O
|
C21006280_decoy
|
MK14
|
Decoy
| 0
| -8.75012
| -5.3
| -5.91
| -4.676524
| 186,789
|
Cc1c(C(=O)NNC(=O)C23CC4CC(CC(C4)C2)C3)[nH]c2c1C(=O)CCC2
|
C28198877_decoy
|
MK14
|
Decoy
| 0
| -7.02287
| -5.12
| -4.93
| -4.129653
| 160,493
|
CC(C)(C)c1ccc(-c2noc(C[NH+]3CCC[C@@H](C(=O)NCCCSc4ccc(Cl)cc4)C3)n2)cc1
|
C38903647_decoy
|
MK14
|
Decoy
| 0
| -9.6533
| -5.72
| -3.04
| -5.28365
| 162,501
|
CC(C)(C)c1ccc(NC(=O)c2ccc(NC(=O)C[C@H]3SC(N4CCCCC4)=NC3=O)cc2)cc1
|
C12781442_decoy
|
WEE1
|
Decoy
| 0
| -9.25736
| -10.01
| -1.44
| -16.127351
| 112,963
|
C[C@@H]1C[NH+](C)[C@@H](C)C[C@@]1(O)C#CCOc1c(Br)cc(Br)cc1Br
|
C39774299_decoy
|
MK14
|
Decoy
| 0
| -9.59141
| -4.32
| -2.04
| -3.452045
| 172,701
|
CC(=C/c1ccccc1)/C=N/NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1
|
C01830552_decoy
|
MK14
|
Decoy
| 0
| -8.45307
| -5.58
| -3.22
| -4.631679
| 184,910
|
COC[C@H]1CCC[NH+]1C[C@H]1C[NH+]2CC[C@@H]1C[C@@H]2CNC(=S)NCCN1CCOCC1
|
C43527636_decoy
|
MK14
|
Decoy
| 0
| -9.20854
| -4.92
| -2.79
| -3.600736
| 163,202
|
Cc1nn2c(nc(NCCCc3cn[nH]c3C)c3ccccc32)c1Cl
|
C24204913_decoy
|
MK14
|
Decoy
| 0
| -6.50976
| -6.38
| -0.83
| -4.074679
| 187,047
|
O=[N+]([O-])c1cccc([C@@H]2[NH2+]C[C@@H](c3ccccc3Cl)c3c2[nH]c2ccccc32)c1
|
C02647884_decoy
|
MK14
|
Decoy
| 0
| -5.62175
| -5.19
| -2.34
| -2.815751
| 169,230
|
NS(=O)(=O)c1cnc(N2CCO[C@@H](c3ccc(Cl)c(Cl)c3)C2)s1
|
C66815574_decoy
|
MK14
|
Decoy
| 0
| -9.5218
| -4.2
| -2.78
| -3.41719
| 173,765
|
CC(C)Oc1ccc2ccccc2c1C[NH2+]CCSc1nnnn1-c1ccccc1
|
C40721918_decoy
|
MK14
|
Decoy
| 0
| -6.87917
| -5.73
| -1.57
| -4.622787
| 187,806
|
C[C@H](Sc1ncnc2sccc12)C(=O)Nc1cc(Cl)cc(Cl)c1
|
C05938214_decoy
|
MK14
|
Decoy
| 0
| -8.17426
| -4.37
| -1.82
| -3.466975
| 176,327
|
CC(C)(C)C(=O)N1CCCc2cc([C@@H](O)C[NH+]3CCC(O)(c4cccnc4)CC3)ccc21
|
C19081428_decoy
|
MK14
|
Decoy
| 0
| -6.47435
| -6.37
| -2.61
| -3.720855
| 161,727
|
COc1cc([C@@H]2C3=C(c4cc(Cl)c(C)cc4O)N=N[C@@H]3C(=O)N2CCCO)ccc1O
|
C09243044_decoy2
|
MK14
|
Decoy
| 0
| -8.06087
| -4.41
| null | -4.22026
| 162,220
|
C[C@@H]1[C@H](C)CCC[C@@H]1NC(=O)CS[C@@H]1NN=C(C2=c3ccccc3=[NH+]C2)N1c1ccc(Cl)cc1
|
C39946180_decoy
|
WEE1
|
Decoy
| 0
| -9.50511
| -8.12
| -2.82
| -7.809477
| 115,848
|
O=C(N[C@@H]1CS(=O)(=O)C[C@H]1Cl)Oc1ccc2ccccc2c1
|
C40169279_decoy
|
MK14
|
Decoy
| 0
| -7.90732
| -7.82
| -1.09
| -11.867795
| 177,355
|
CCN(CC)C(=O)CSc1nc(N2CC[NH+](CC(=O)N(CC)CC)CC2)c2c3c(sc2n1)CCC3
|
C34757788_decoy
|
MK14
|
Decoy
| 0
| -8.41989
| -4.38
| -2.94
| -3.973381
| 181,433
|
[NH3+][C@H](COc1cncc(-c2ccc3c(c2)CC(=O)N3)c1)CC1=c2ccccc2=[NH+]C1
|
C52566184_decoy
|
MK14
|
Decoy
| 0
| -8.28671
| -6.44
| -1.81
| -4.430718
| 159,789
|
Cc1cc(CN(C)Cc2c(C(=O)N3CCCCCCC3)nc3sccn23)on1
|
C20598472_decoy
|
MK14
|
Decoy
| 0
| -6.33435
| -4.9
| -2.35
| -3.270114
| 174,537
|
O=C(NNC(=O)c1ccccc1O)c1ccc(-c2nc3ccccc3s2)s1
|
C07785034_decoy
|
WEE1
|
Decoy
| 0
| -8.74303
| -8.71
| -0.53
| -7.878884
| 114,758
|
Cc1c(NC(=O)CCC(=O)N[C@@H]2CCC[C@H](C)[C@H]2C)c(=O)n(-c2ccccc2)n1C
|
C23441530_decoy
|
MK14
|
Decoy
| 0
| -8.06224
| -6.2
| -3.24
| -4.408312
| 161,644
|
O=C(N/N=C/c1ccccc1OC(=O)c1ccc(Cl)cc1)C(=O)Nc1nnc(-c2ccccc2)s1
|
C02542765_decoy
|
MK14
|
Decoy
| 0
| -6.8125
| -5.65
| -1.5
| -4.087544
| 176,072
|
Cc1ccc(-c2nnc(S[C@H](C)C(=O)NCC(=O)Nc3ccc(F)c(F)c3F)n2C)cc1
|
C10264561_decoy
|
MK14
|
Decoy
| 0
| -8.63385
| -6.08
| -1.34
| -5.732967
| 178,479
|
C=CCOc1cccc([C@H]2C(C#N)=C(N)Oc3cc(OC(=O)c4ccc(Br)cc4)ccc32)c1
|
C38684517_decoy
|
WEE1
|
Decoy
| 0
| -8.83269
| -8.74
| -1.43
| -8.090905
| 116,834
|
Nc1c2c(-c3cccs3)nc(N3CCN(c4cccc[nH+]4)CC3)nc2nn1-c1ccccc1
|
C37360103_decoy
|
MK14
|
Decoy
| 0
| -6.559
| -6.14
| -2.4
| -3.770493
| 176,885
|
COc1cccc2c1[C@@H](c1ccc3c(c1O)C(=O)C[C@H](C)[C@H]3O)OC2=O
|
C36374949_decoy
|
MK14
|
Decoy
| 0
| -6.86814
| -6.16
| -1.61
| -2.978556
| 170,391
|
O=C(Nc1nc(-c2cccs2)cs1)c1nn(-c2ccccc2)c(=O)c2ccccc12
|
C20836252_decoy
|
MK14
|
Decoy
| 0
| -7.67098
| -6.41
| -2.45
| -5.093083
| 189,941
|
S=C(N/N=C/c1ccc(Cl)c(Cl)c1)NC12CC3CC(CC(C3)C1)C2
|
C05030430_decoy
|
MK14
|
Decoy
| 0
| -8.86456
| -5.17
| -3.54
| -4.844316
| 167,123
|
N#CC1=C(N)n2c(s/c(=C/c3ccccc3F)c2=O)=C(C(N)=O)[C@@H]1c1ccccc1F
|
C00989360_decoy
|
MK14
|
Decoy
| 0
| -6.3408
| -5.73
| -1.27
| -3.582288
| 158,042
|
COc1ccc([C@H]2[C@@H]3[NH+]=c4ccc(OC)cc4=C3CCN2C(=O)Nc2cc(Cl)ccc2OC)cc1
|
C63572995_decoy
|
MK14
|
Decoy
| 0
| -7.31833
| -5.51
| -2.29
| -3.716123
| 175,716
|
C[NH+](C)CCN1C(=O)N[C@@](CCc2ccccc2)(C2CCN(C(=O)Cc3cccs3)CC2)C1=O
|
C12203197_decoy
|
MK14
|
Decoy
| 0
| -8.20275
| -4.81
| -3.52
| -3.90779
| 188,582
|
CCC(C)(C)NC(=O)[C@H](C)Oc1ccc(Br)cc1C[NH3+]
|
C20483311_decoy
|
MK14
|
Decoy
| 0
| -6.58312
| -4.21
| -1.69
| -2.948953
| 166,123
|
O=C(NCc1ccc(F)c(Cl)c1)C1CC[NH+](Cc2nnc(-c3cccs3)o2)CC1
|
C41272522_decoy
|
MK14
|
Decoy
| 0
| -7.95101
| -5.3
| -2.78
| -3.779171
| 158,304
|
O=C(N/N=C/c1ccc(Cl)cc1Cl)[C@@H]1C=C(c2ccccc2OCc2ccccc2Cl)N=N1
|
C39923124_decoy
|
MK14
|
Decoy
| 0
| -9.39153
| -5.11
| -1.61
| -4.273444
| 184,899
|
CC1CC[NH+](c2ccc([C@@H]3NO[C@@H](C(=O)N4CCN(C(=O)[C@@H]5C=c6ccccc6=[NH+]5)CC4)N3)cc2)CC1
|
C64519991_decoy
|
MK14
|
Decoy
| 0
| -9.78228
| -6.37
| -1.29
| -5.426755
| 163,170
|
C[C@H]1CCc2c(sc3nc(S[C@@H](C)C(=O)Nc4ccccc4OC(F)F)nc(N)c23)C1
|
C45485110_decoy
|
MK14
|
Decoy
| 0
| -7.21973
| -5.67
| -0.99
| -3.618477
| 187,762
|
COc1ccc(/N=C/c2c(Br)ccc(Br)c2O)c([N+](=O)[O-])c1
|
C15225468_decoy
|
MK14
|
Decoy
| 0
| -8.11966
| -4.7
| -3.07
| -3.891487
| 189,962
|
Cc1cccc(C(=O)N(C)CCC2=NO[C@@H]([C@@H]3C=c4cc(Cl)ccc4=[NH+]3)N2)c1
|
C64678889_decoy
|
MK14
|
Decoy
| 0
| -8.91458
| -7.35
| -1.53
| -5.033322
| 191,010
|
N#C/C(=C1/SC=C(c2cccs2)N1c1ccccc1)c1nnc2n1CCCCC2
|
C03184077_decoy
|
MK14
|
Decoy
| 0
| -7.59655
| -4.75
| -3.63
| -3.159709
| 192,126
|
O=S(=O)(Nc1nc(-c2ccco2)c(-c2ccco2)s1)c1c(Cl)cccc1Cl
|
C09223662_decoy
|
MK14
|
Decoy
| 0
| -7.60942
| -4.91
| -2.5
| -4.063635
| 173,275
|
CSc1ccc([C@@H]2C(C#N)=C(N)OC3=c4ccccc4=[NH+]C(=O)[C@@H]32)cc1
|
C39919345_decoy
|
MK14
|
Decoy
| 0
| -6.68563
| -4.76
| -0.73
| -2.609699
| 161,346
|
COc1ccc(CCNC(=O)[C@H](C(C)C)N2C(=O)N3CCC4=c5ccccc5=[NH+][C@H]4[C@@]3(C)C2=O)cc1OC
|
C63375103_decoy
|
MK14
|
Decoy
| 0
| -6.72591
| -5.58
| -4.8
| -3.785408
| 181,571
|
NC(=O)[C@H](Cc1ccccc1)NC(=O)CC[C@]1(Cc2cccs2)CCC(=O)N1
|
C12217895_decoy
|
MK14
|
Decoy
| 0
| -6.718
| -5.84
| -0.83
| -3.855371
| 159,533
|
Cc1ccc(N2C(=O)/C(=C\Nc3ccccc3[C@H]3[NH+]=NC(=S)NC3=O)c3ccccc3C2=O)cc1C
|
C40051557_decoy
|
MK14
|
Decoy
| 0
| -5.54109
| -6.39
| -3.77
| -3.08854
| 176,867
|
NC(=O)C[NH+]1CCC[C@@H](NCc2cc(Br)cs2)C1
|
C67501913_decoy
|
MK14
|
Decoy
| 0
| -8.09761
| -3.6
| -0.11
| -3.311911
| 159,721
|
COc1ccc(Cl)cc1NC(=O)[C@@H]1CC(=O)NC2=C1C(=O)C[C@@H](c1ccccc1)C2
|
C09128877_decoy
|
MK14
|
Decoy
| 0
| -6.22071
| -5.97
| -1.53
| -3.383974
| 175,513
|
COc1c(C)cc(Br)cc1C(=O)NC(=S)Nc1cc(C)c(C)cc1O
|
C02891196_decoy
|
WEE1
|
Decoy
| 0
| -7.30166
| -8.76
| -2.61
| -7.444257
| 113,407
|
CC1=C(C(=O)N/N=C/c2cccc([N+](=O)[O-])c2)[C@H](c2ccc(O)cc2)NC(=S)N1
|
C59385110_decoy
|
MK14
|
Decoy
| 0
| -6.86312
| -5.1
| -0.65
| -4.110691
| 176,670
|
CC[C@H]1CCCN(C(=O)C2(/C(N)=N/O)CCCCCC2)C1
|
C44785352_decoy
|
MK14
|
Decoy
| 0
| -6.6
| -4.45
| -1.93
| -3.050233
| 159,147
|
CCC[NH+](Cc1sccc1C)Cc1c(CC)nn(-c2ccccc2)c1N1CC[NH+](CC)CC1
|
C34836891_decoy
|
MK14
|
Decoy
| 0
| -7.61678
| -4.02
| -2.06
| -3.584475
| 167,332
|
CC(C)[C@H](Cn1cc[nH+]c1)NC(=O)C[NH+]1CCCN(C)CC1
|
C65372441_decoy
|
CXCR4
|
Decoy
| 0
| -8.33952
| -6.34
| -0.87
| -7.803689
| 84,783
|
O=C(C[NH+]1CCC[C@@H](O)C1)NC1(c2ccc3c(c2)OCCO3)CCCC1
|
C53778480_decoy
|
MK14
|
Decoy
| 0
| -8.31251
| -8.18
| -3.37
| -8.153716
| 168,394
|
CCCN(C(=O)COC(=O)c1cc(CC)c(C)s1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
|
C13022485_decoy
|
MK14
|
Decoy
| 0
| -8.23982
| -5.03
| -4.42
| -4.159821
| 185,003
|
O=C(CCC1CCCCC1)NNC(=O)[C@@H]1CCCC[C@@H]1C(F)(F)F
|
C66555447_decoy
|
MK14
|
Decoy
| 0
| -6.72564
| -4.58
| -3.95
| -2.978492
| 165,819
|
O[C@@H](Cn1c([C@@H](Sc2ccccc2)c2ccccc2)nc2ccccc21)C[NH+]1CCCCC1
|
C27697371_decoy
|
MK14
|
Decoy
| 0
| -10.5111
| -5.53
| -3.31
| -4.791254
| 160,038
|
O=C1[C@@H]2[C@@H](C(=O)N1CCOc1ccccc1)[C@@](CO)(C(=O)[O-])[NH2+][C@H]2c1ccc(/C=C/c2ccccc2)cc1
|
C33657485_decoy
|
MK14
|
Decoy
| 0
| -8.53329
| -5.76
| -2.34
| -4.857184
| 192,008
|
Cc1ccc(OCC(=O)NC[C@H](c2ccc(Br)cc2)c2c[nH]c3ccccc23)cc1
|
C27742134_decoy
|
MK14
|
Decoy
| 0
| -6.28426
| -5.65
| -1.98
| -3.7204
| 164,791
|
C[C@H]1C[C@H](C)C[NH+]([C@@H](c2ccc(F)cc2)c2sc3ncnn3c2[O-])C1
|
C22609679_decoy
|
MK14
|
Decoy
| 0
| -5.51098
| -4.45
| -3.3
| -2.635661
| 188,697
|
C[C@@H]1C[NH+](Cc2c(O)ccc3c(=O)c(Oc4ccc(-c5ccccc5)cc4)c(C(F)(F)F)oc23)C[C@@H](C)O1
|
C04290049_decoy
|
MK14
|
Decoy
| 0
| -9.20952
| -5.69
| -1.54
| -5.255399
| 170,723
|
Cc1cc([N-]S(=O)(=O)CC[NH3+])n(C)n1
|
C37116318_decoy
|
CXCR4
|
Decoy
| 0
| -5.73525
| -5.81
| -0.84
| -2.64032
| 85,450
|
C[C@@H]1CCc2c(sc3ncn(C[C@@H](O)COCc4ccccc4)c(=O)c23)C1
|
C40050640_decoy
|
MK14
|
Decoy
| 0
| -7.4825
| -5.74
| -1.17
| -4.516851
| 173,843
|
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