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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
⌀ |
|---|---|---|---|---|---|---|---|---|---|
COc1ccc2cc([C@H](c3nnnn3C3CCCCC3)N3CCc4ccccc43)c(=O)[nH]c2c1
|
C00890286_decoy
|
MK14
|
Decoy
| 0
| -6.90141
| -5.67
| -2.91
| -3.567713
| 175,381
|
CCOC(=O)[C@H]([NH3+])Cc1c[nH]c2c(F)c(F)c(F)c(F)c12
|
C44341506_decoy
|
CXCR4
|
Decoy
| 0
| -8.48952
| -7.9
| -0.96
| -8.128926
| 84,715
|
Nc1nccc(-c2c(-c3ccc(F)cc3)ncn2CC2CC2)n1
|
CHEMBL590753_active
|
MK14
|
Active
| 1
| -6.23689
| -6.88
| 0.27
| -4.003463
| 157,583
|
CCOc1ccc([C@H]2CCC[NH+]2CN2C(=O)N[C@]3(CCCC[C@@H]3C)C2=O)cc1
|
C37195879_decoy
|
MK14
|
Decoy
| 0
| -7.79874
| -4.52
| -2.15
| -3.394052
| 166,888
|
C=CCn1c(COC)nnc1SCC(=O)Nc1cccc2c1C(=O)c1ccccc1C2=O
|
C20426151_decoy
|
MK14
|
Decoy
| 0
| -8.77236
| -4.84
| -3.61
| -4.72043
| 187,139
|
COc1ccc(OC)c([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(OC)c(OC)c2)c1
|
C21241809_decoy
|
MK14
|
Decoy
| 0
| -6.50858
| -5.86
| -2.18
| -3.422248
| 170,595
|
Cc1ccc(NC(=O)c2cc3c([nH]c2=O)C[C@@H](c2ccccc2)CC3=O)c(C)c1
|
C64959091_decoy
|
MK14
|
Decoy
| 0
| -8.59293
| -6.32
| -1.14
| -4.542916
| 176,720
|
C[C@@H]([NH2+]Cc1ccc(I)o1)c1ccsc1
|
C61361508_decoy
|
MK14
|
Decoy
| 0
| -7.38126
| -4.13
| -0.43
| -3.780869
| 171,163
|
CCC[NH+]1CCc2c(sc(NC(=O)[C@@H]3CCCCN3S(=O)(=O)c3cccs3)c2C(=O)OCC)C1
|
C36648024_decoy
|
WEE1
|
Decoy
| 0
| -11.524
| -4.5
| -1.29
| -7.160636
| 111,993
|
Cc1cc(C)nc(SCC(=O)N2CCc3sccc3[C@H]2c2cccs2)n1
|
C08748597_decoy
|
MK14
|
Decoy
| 0
| -7.49068
| -6.31
| -2.15
| -3.670622
| 179,385
|
O=C(NCc1cccnc1-n1cccn1)N1CCC[C@H]1c1cccs1
|
C46095053_decoy
|
MK14
|
Decoy
| 0
| -6.9862
| -5.22
| -2.12
| -4.058949
| 188,410
|
O=C(c1ccc([N+](=O)[O-])cc1)N1N=C(c2ccc(Cl)cc2)C[C@@]1(O)C(F)(F)F
|
C32101192_decoy
|
MK14
|
Decoy
| 0
| -3.95307
| -4.94
| -0.63
| -2.379239
| 175,050
|
CC(C)(C)OC(=O)N[C@@H](CC1=c2ccccc2=[NH+]C1)[C@@H]1N=N[C@@H](SC/C=C/c2ccccc2)O1
|
C63425475_decoy
|
MK14
|
Decoy
| 0
| -7.3849
| -5.33
| -1.78
| -3.998183
| 162,514
|
NC(=O)c1c(NC(=O)COc2ccc(Cl)cc2Br)sc2c1CCC2
|
C22029935_decoy
|
MK14
|
Decoy
| 0
| -8.32595
| -5.5
| -0.17
| -3.953914
| 172,189
|
Cc1ccc(N[C@@H](c2ccc(Cl)cc2)n2nc(-c3ccccc3O)oc2=S)c(C)c1
|
C59383207_decoy
|
MK14
|
Decoy
| 0
| -6.24474
| -5.2
| -3.95
| -4.199022
| 176,067
|
CC1=NN(C(C)(C)C)[C@H](C(=O)N2C[C@@H](C(=O)N[C@@H](C)C3=C(C)N=N[C@H]3C)C3(CC[NH2+]CC3)C2)C1
|
C39674457_decoy
|
MK14
|
Decoy
| 0
| -6.35103
| -5.03
| -3.2
| -2.660646
| 183,102
|
CC[C@H]1CCc2nc3sc(C(=O)Nc4cc(Cl)cc(Cl)c4)c(N)c3cc2C1
|
C00661907_decoy
|
MK14
|
Decoy
| 0
| -8.8149
| -5.28
| -1.82
| -3.766142
| 177,629
|
[NH3+][C@@H](CC1=c2ccccc2=[NH+]C1)[C@H]1NN[C@H](SCc2ccc(Cl)c(Cl)c2)O1
|
C63720176_decoy
|
CXCR4
|
Decoy
| 0
| -9.70185
| -6.83
| -2
| -3.996621
| 82,764
|
CCc1ccc(N2C(=O)N=C(O)/C(=C/c3cc(C)n(-c4ccccc4)c3C)C2=O)cc1
|
C06243588_decoy
|
MK14
|
Decoy
| 0
| -5.7503
| -6.24
| -1.49
| -4.001073
| 174,594
|
Cc1ccc(O)c(NC(=S)NC(=O)COc2ccc(C)c(C)c2)c1
|
C00455850_decoy
|
MK14
|
Decoy
| 0
| -7.25607
| -6.48
| -1.74
| -3.930014
| 190,472
|
CC(C)CNC(=O)CNC(=O)NCCNc1ncc(C(F)(F)F)cc1Cl
|
C64630317_decoy
|
MK14
|
Decoy
| 0
| -6.40164
| -6.78
| -1.37
| -5.129486
| 159,569
|
C=CCN1C(=O)N[C@H](c2ccc(Cl)cc2)C(C(=O)OCC)=C1C[NH+](C)Cc1ccccc1
|
C35991750_decoy
|
MK14
|
Decoy
| 0
| -5.69395
| -3.91
| -1.73
| -3.045007
| 188,945
|
CN1C[C@H](Cc2cccc(F)c2)Oc2cc(O)ccc21
|
C62498110_decoy
|
MK14
|
Decoy
| 0
| -6.09541
| -5.22
| -0.56
| -3.395511
| 185,819
|
O=C(N/N=C/C1=c2ccccc2=[NH+]C1)c1ccc(C2=N[C@H](Nc3ccc(Cl)cc3)SC2)cc1
|
C39708769_decoy
|
MK14
|
Decoy
| 0
| -9.99908
| -5.36
| -2.49
| -4.41601
| 157,955
|
CCOc1cccc2c1O[C@@]1(C)[C@@H](C(=O)Nc3ccc(Cl)cc3)[C@@H]2NC(=S)N1c1cccc(C)c1C
|
C02962753_decoy
|
MK14
|
Decoy
| 0
| -6.75087
| -4.63
| -1.05
| -3.364789
| 186,044
|
CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)C[NH+]3CCN(CCO)CC3)c2C(=O)Nc2ccc(Cl)cc2)C1
|
C22635342_decoy
|
WEE1
|
Decoy
| 0
| -10.5256
| -8.5
| -2.21
| -10.091852
| 116,360
|
COc1ccc(Cl)cc1-c1nnc2sc(C(F)(F)F)nn12
|
C15109325_decoy
|
MK14
|
Decoy
| 0
| -7.21674
| -4.34
| -0.91
| -3.117123
| 188,436
|
CC1=C(COc2ccccc2C(=O)N2CC=C(C3=c4ccccc4=[NH+]C3)CC2)[C@@H](C)ON1
|
C64202231_decoy
|
MK14
|
Decoy
| 0
| -6.20153
| -6.04
| -3.1
| -3.540903
| 179,715
|
O=C(CSc1nc2ccc(NC(=O)c3ccc(Cl)cc3Cl)cc2s1)NC[C@H]1CCCO1
|
C00716530_decoy
|
WEE1
|
Decoy
| 0
| -11.5692
| -8.98
| -2.47
| -8.517691
| 114,959
|
CCOc1ccccc1[C@H]1Nc2ccccc2NC2=C1C(=O)C[C@@H](c1cc(OC)c(OC)c(OC)c1)C2
|
C01437536_decoy
|
MK14
|
Decoy
| 0
| -6.39528
| -4.88
| -3.48
| -3.086666
| 175,928
|
CC1CCN(S(=O)(=O)c2ccc3c(c2)N(CC(=O)NC[C@H]2CCCO2)C(=O)C[C@@H](C)S3)CC1
|
C35431873_decoy
|
MK14
|
Decoy
| 0
| -7.98344
| -5.75
| -4.54
| -4.167032
| 192,919
|
CCOc1ccc(C(=O)Nc2cc(NC(=O)c3cccc(N(C)C)c3)ccc2C)cc1OCC
|
CHEMBL187378_active
|
MK14
|
Active
| 1
| -9.72931
| -4.96
| -2.11
| -5.296989
| 157,686
|
CCCCn1c(CNC(c2ccccc2)c2ccccc2)nc2cc(S(N)(=O)=O)ccc21
|
C58020263_decoy
|
MK14
|
Decoy
| 0
| -9.14631
| -4.66
| -1.49
| -4.373908
| 178,564
|
C[C@H](Sc1nnc(Nc2ccc(OC(F)(F)F)cc2)s1)C(=O)N1CC(=O)Nc2ccccc21
|
C18516755_decoy
|
MK14
|
Decoy
| 0
| -5.82803
| -5.37
| -3.83
| -3.418745
| 188,040
|
Cc1ccccc1NC1CCN(S(=O)(=O)N2CCCC[C@H]2C)CC1
|
C58381713_decoy
|
MK14
|
Decoy
| 0
| -7.8133
| -4.57
| -3.22
| -3.018351
| 176,463
|
CCn1nc(C)c(C[NH2+]C[C@H](O)C[NH+]2CCC(C)CC2)c1C
|
C67122532_decoy
|
CXCR4
|
Decoy
| 0
| -7.94435
| -6.58
| -0.77
| -6.858644
| 83,179
|
CCCCCCOc1c(Cl)cc(C(=O)N(Cc2sccc2C)[C@@H]2CCS(=O)(=O)C2)cc1Cl
|
C39909565_decoy
|
MK14
|
Decoy
| 0
| -6.69633
| -4.72
| -4.79
| -3.922857
| 174,264
|
CCOC(=O)c1sc(NC(=O)CSc2nnc(-c3ccc(OC)c(OC)c3)n2N)cc1C
|
C24786954_decoy
|
MK14
|
Decoy
| 0
| -9.29471
| -7.19
| -2.2
| -9.912934
| 164,399
|
N#Cc1c(NC(=O)C[NH+]2CCC[C@H](O)C2)sc2c1CCCCC2
|
C23991906_decoy
|
MK14
|
Decoy
| 0
| -8.53413
| -6.56
| -0.31
| -6.905522
| 175,140
|
C[NH+](CC1=CN=[NH+][C@@H]1c1ccc2c(c1)OCO2)C[C@@H]1C=c2cc(F)ccc2=[NH+]1
|
C64103577_decoy
|
CXCR4
|
Decoy
| 0
| -8.58083
| -8.5
| -2.64
| -7.00464
| 83,778
|
O=C(COc1ccc(Cl)cc1Cl)NNC(=O)C1[C@H]2CCCC[C@@H]12
|
C17863185_decoy
|
MK14
|
Decoy
| 0
| -9.01763
| -5.18
| -1.28
| -4.551615
| 178,291
|
COc1ccc2oc(C)c(C(=O)N[C@H](c3nc4ccccc4[nH]3)C(C)C)c2c1
|
C59289338_decoy
|
MK14
|
Decoy
| 0
| -6.01341
| -5.13
| -3.31
| -3.329222
| 187,263
|
C=CCOc1ccccc1CN1C(=O)[C@]2(SC(NC(C)=O)=NN2C(C)=O)c2cc(Cl)ccc21
|
C09871952_decoy
|
MK14
|
Decoy
| 0
| -6.95609
| -5.8
| -2.28
| -3.665035
| 192,880
|
CCn1c2ccccc2c2cc(/C=N/NC(=O)Cn3c(C)nc4ccccc43)ccc21
|
C03183478_decoy
|
MK14
|
Decoy
| 0
| -7.43731
| -5.92
| -0.86
| -4.29925
| 189,886
|
CC(C)[C@]12CN3C[C@](C(C)C)(C[NH+](C1)[C@H]3c1ccc(F)cc1)C2O
|
C19325130_decoy
|
MK14
|
Decoy
| 0
| -5.51635
| -4.69
| -1.97
| -2.640736
| 192,226
|
Cc1sc2nc(CS[C@H](C)C(=O)NC[C@@H](c3cccc(F)c3)[NH+](C)C)[nH]c(=O)c2c1C
|
C32424824_decoy
|
MK14
|
Decoy
| 0
| -9.63307
| -7.51
| -1.37
| -7.304671
| 179,993
|
COC(=O)c1c(N[C@]2(C(F)(F)F)[NH+]=C(c3ccccc3)NC2=O)sc2c1CCCCC2
|
C02863578_decoy
|
WEE1
|
Decoy
| 0
| -8.50297
| -9.45
| -1.96
| -8.239272
| 113,054
|
C[C@@H]1CCc2c(sc3ncnc(NC[C@H](O)c4ccccc4)c23)C1
|
C03339596_decoy
|
MK14
|
Decoy
| 0
| -8.20349
| -5.16
| -1.37
| -3.678456
| 159,323
|
O=c1nc(-c2ccc(N3CCOCC3)[nH+]c2)[nH]c2sc3c(c12)CCCCC3
|
C66606361_decoy
|
MK14
|
Decoy
| 0
| -8.47317
| -5.23
| -2.33
| -4.059353
| 166,917
|
Cc1ccc(C(=O)N2C[C@@H](C(=O)NCCc3cccs3)C3(CC[NH2+]CC3)C2)c(F)c1F
|
C39657469_decoy
|
MK14
|
Decoy
| 0
| -7.96823
| -1.78
| -5.15
| -3.032731
| 158,405
|
Cc1ccc2cc([C@H](c3nnnn3C(C)(C)C)[NH+](Cc3ccccc3)Cc3ccccc3Cl)c(=O)[nH]c2c1
|
C06409954_decoy
|
MK14
|
Decoy
| 0
| -5.53189
| -5.23
| -1.69
| -3.757306
| 162,389
|
CC[NH+](CC)[C@@H](CNC(=O)c1ccc(Cl)cc1I)c1ccsc1
|
C32666825_decoy
|
MK14
|
Decoy
| 0
| -10.5135
| -3.46
| -3.38
| -3.703442
| 166,967
|
ONC[C@H](c1ccc(Cc2ccccc2)cc1)N1CC[NH2+][C@H](c2ccccc2O)C1
|
C39531027_decoy
|
MK14
|
Decoy
| 0
| -10.1155
| -5.68
| -2.06
| -5.054644
| 160,700
|
COc1ccc2cc3cc(C(=O)NC[C@@H]4CC[NH+](Cc5ccc(C)cc5)C4)sc3nc2c1Cl
|
C65330828_decoy
|
WEE1
|
Decoy
| 0
| -10.6667
| -8.92
| -2.11
| -8.125293
| 116,903
|
Cc1cc(Cl)cc2sc(N(CCC[NH+](C)C)C(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)nc12
|
C38837742_decoy
|
MK14
|
Decoy
| 0
| -9.21537
| -4.57
| -2.64
| -4.204843
| 192,855
|
COc1ccc(C[NH2+]CC[C@]2(Cc3ccccc3Cl)CCOC(C)(C)C2)cc1
|
C05297523_decoy
|
MK14
|
Decoy
| 0
| -7.35884
| -3.77
| -2.8
| -3.115157
| 167,229
|
CCCC/[NH+]=C/[C@]12CC[C@H](O)C[C@@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H]([C@H]3C=CC(=O)O3)CC[C@@]12O
|
C12657978_decoy
|
MK14
|
Decoy
| 0
| -8.47106
| -4.63
| -4.02
| -2.943897
| 171,832
|
CCOc1ccccc1[C@@H]1N=C(c2ccc(OC)cc2)C[C@@H](c2cccc(OCC)c2O)[NH2+]1
|
C09542734_decoy
|
MK14
|
Decoy
| 0
| -6.29801
| -4.54
| -3.39
| -3.256963
| 189,530
|
COc1ccc(CCN2C(=O)/C(=C/c3c(NC[C@H](C)O)nc4c(C)cccn4c3=O)SC2=S)cc1
|
C40007849_decoy
|
MK14
|
Decoy
| 0
| -7.01466
| -5.2
| -4.06
| -4.069114
| 183,912
|
C[NH+](CCCOc1cccc(C#N)c1)Cc1csc(Br)c1
|
C42362185_decoy
|
CXCR4
|
Decoy
| 0
| -9.01302
| -7.51
| -1.81
| -7.302532
| 83,917
|
Cc1ccc2c(c1)=[NH+][C@@H](SC[C@@H]1N=C3C=CC=CN3[C@H]1Br)[NH+]=2
|
C63668986_decoy
|
CXCR4
|
Decoy
| 0
| -8.60231
| -7.97
| -1.28
| -8.034861
| 83,620
|
COc1ccccc1N1CC[NH+](C[C@H]2C(=O)O[C@@H]3CC4=CCC[C@@H](C)[C@@]4(C)[C@H](O)[C@@H]32)CC1
|
C08917726_decoy
|
MK14
|
Decoy
| 0
| -8.08444
| -5.37
| -2.13
| -4.586693
| 190,577
|
O=S(=O)(c1ccccc1)N(C[C@H](O)C[NH+](Cc1ccccc1)Cc1ccccc1)c1cccc2ccccc12
|
C01781247_decoy
|
WEE1
|
Decoy
| 0
| -7.71628
| -9.43
| -3.16
| -9.344255
| 116,504
|
CCC(=O)N1N/C(=C2/C(=O)NC(=O)N(C3CCCCC3)C2=O)C[C@H]1c1ccc(C(C)C)cc1
|
C64789259_decoy
|
MK14
|
Decoy
| 0
| -7.05871
| -7.41
| -1.7
| -4.962451
| 183,269
|
CC1(C)CC(=O)C2=C(C1)N1CCc3ccccc3[C@H]1C/C2=N\NC(N)=S
|
C04026864_decoy
|
MK14
|
Decoy
| 0
| -7.77836
| -6.57
| -0.98
| -3.562205
| 159,459
|
O=[P@@]1(c2ccccc2O)N[NH+]2C[C@@H]3C=C(Br)C(c4ccccc4O)=C[C@@H]3C[C@H]2CO1
|
C39467128_decoy
|
MK14
|
Decoy
| 0
| -8.50053
| -5.82
| -2.13
| -3.532819
| 165,402
|
Cc1cc(Br)ccc1NC(=O)COC(=O)C[C@@H]1Oc2ccccc2NC1=O
|
C24091838_decoy
|
MK14
|
Decoy
| 0
| -8.04859
| -7.85
| -2.64
| -9.312758
| 161,640
|
O=c1[nH][nH]c(=O)c2cc(/N=N/C(CCc3ccccc3)=N/Nc3nc4ccccc4s3)ccc12
|
C04552128_decoy
|
MK14
|
Decoy
| 0
| -8.81099
| -7.02
| -2.03
| -5.223038
| 181,122
|
CSc1ccc([C@@H]2C(C#N)=C(N)N(c3sc4c(c3C#N)CCCCC4)C3=C2C(=O)CC(C)(C)C3)cc1
|
C02188779_decoy
|
MK14
|
Decoy
| 0
| -7.91667
| -5.32
| -0.93
| -3.373962
| 175,080
|
O=C(NC[C@H]1CCCO1)c1cccc2c1N[C@H](c1cc(Br)ccc1O)[C@@H]1CC=C[C@@H]21
|
C20696136_decoy
|
MK14
|
Decoy
| 0
| -6.64478
| -5.55
| -4.51
| -3.392492
| 172,187
|
C[C@H]1CCCCN1C(=O)C[NH+]1CCN(CC(=O)NC2CCCCCCC2)CC1
|
C44740425_decoy
|
MK14
|
Decoy
| 0
| -7.20996
| -5.43
| -4.27
| -3.738813
| 158,253
|
CC[NH+](CC)C[C@@H]1[C@@H]([NH3+])c2c(C)cc(C)cc2OC1(C)C
|
C62188099_decoy
|
CXCR4
|
Decoy
| 0
| -8.38136
| -7.57
| -1.51
| -8.811985
| 83,224
|
O=S(=O)(/N=C1\[NH+]=c2ccccc2=[NH+][C@@H]1Nc1cccc(Cl)c1)c1cccc2nsnc12
|
C38971339_decoy
|
MK14
|
Decoy
| 0
| -7.13682
| -5.2
| -1.56
| -3.314116
| 167,181
|
c1ccc(CNCc2ccc(CN(Cc3nc4ccccc4[nH]3)C3CCCc4cccnc43)cc2)nc1
|
CHEMBL1089434_active
|
CXCR4
|
Active
| 1
| -10.5035
| -9.73
| -3.09
| -9.911845
| 82,623
|
COc1ccc(S(=O)(=O)/N=C2\[NH+]=c3ccccc3=[NH+][C@@H]2Nc2ccc(Cl)c(Cl)c2)cc1
|
C38974688_decoy
|
MK14
|
Decoy
| 0
| -5.19629
| -5.23
| -1.29
| -2.878761
| 189,394
|
CN1CCc2cc([C@@H](CNC(=O)NCc3ccc(F)cc3)[NH+]3CCCC3)ccc21
|
C35597219_decoy
|
MK14
|
Decoy
| 0
| -7.96016
| -5.51
| -2.83
| -4.101476
| 169,387
|
CCOCCOc1ccc([C@@]2(C)Nc3ccccc3C(=O)N2C)cc1
|
C66128251_decoy
|
CXCR4
|
Decoy
| 0
| -7.02014
| -7.44
| -1.97
| -6.590363
| 84,429
|
Cc1ccc(CCNC(=O)[C@@H]2CN(C(=O)[C@@H](Oc3ccccc3)C(C)C)CC23CC[NH2+]CC3)c(C)c1
|
C39667172_decoy
|
MK14
|
Decoy
| 0
| -6.3249
| -5.68
| -2.63
| -3.392203
| 189,506
|
COc1cc([C@@H]2[C@@H]3[NH+]=c4ccccc4=C3C[C@H]3C(=O)N(CC(C)C)CC(=O)N23)ccc1OC(C)C
|
C63140768_decoy
|
MK14
|
Decoy
| 0
| -5.85144
| -6.37
| -3.31
| -3.266085
| 166,813
|
O=C(CN1C(=O)COc2ccccc21)Nc1ccc(-c2nc3ccccc3s2)cc1
|
C08267368_decoy
|
MK14
|
Decoy
| 0
| -7.62911
| -6.1
| -0.12
| -4.485435
| 189,922
|
CCC(=O)NCCC1=c2ccccc2=[NH+][C@H]1/C=C1\C(=O)N(c2ccc(C)cc2C)C(=O)N=C1[O-]
|
C38556126_decoy
|
MK14
|
Decoy
| 0
| -6.4283
| -7.48
| -0.7
| -4.520984
| 183,266
|
CC(C)NC(=O)CN1CCN(C(=O)NCc2ccc(Cl)cc2Cl)CC1
|
C53517903_decoy
|
MK14
|
Decoy
| 0
| -8.28714
| -6.86
| -3.53
| -7.561571
| 178,051
|
COc1ccc(S(=O)(=O)CCC(=O)N(CCC[NH+](C)C)c2nc3ccc([N+](=O)[O-])cc3s2)cc1
|
C10028294_decoy
|
MK14
|
Decoy
| 0
| -8.17712
| -6.06
| -4.69
| -5.771295
| 181,379
|
CCCCSc1nc2n(n1)[C@@H](c1cccc(O)c1)C(C(=O)Nc1cccc(C)c1)=C(C)N2
|
C41019547_decoy
|
MK14
|
Decoy
| 0
| -6.41687
| -5.35
| -1.12
| -3.295173
| 178,662
|
CCCCCOc1ccc([C@@H]2SCC(=O)Nc3c2c(O)nn3[C@H]2CCOC(C)(C)C2)cc1
|
C09215898_decoy
|
MK14
|
Decoy
| 0
| -9.23922
| -6.82
| -3.29
| -5.913188
| 183,215
|
COc1cccc(N2C(=O)Nc3ccccc3[C@]2(O)C(=O)NCCC2=CCCCC2)c1
|
C03670208_decoy
|
MK14
|
Decoy
| 0
| -6.53573
| -5.45
| -3.83
| -3.546699
| 189,979
|
COc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(N2CC[NH+](C)CC2)cc1
|
C06287956_decoy
|
WEE1
|
Decoy
| 0
| -10.2292
| -8.05
| -1.63
| -8.474191
| 111,659
|
Cc1oc(-c2ccc(C(F)(F)F)cc2)nc1C[NH+](C)Cc1ccc(-n2cccn2)cc1
|
C11879978_decoy
|
CXCR4
|
Decoy
| 0
| -7.44313
| -8.39
| -0.64
| -6.039883
| 85,743
|
C[NH+](C)CCN(CCc1ccccc1)C(=O)NCc1ccc(N2CCCC2)[nH+]c1
|
C45844885_decoy
|
MK14
|
Decoy
| 0
| -8.48322
| -6.07
| -2.45
| -3.988865
| 161,695
|
CCOc1ccc2ccccc2c1[C@@H](C[NH3+])N1CC[NH+](CC)CC1
|
C32088333_decoy
|
CXCR4
|
Decoy
| 0
| -9.23662
| -8.39
| -0.85
| -9.65884
| 83,695
|
N#CC1=C(N)OC2=NN=C(c3ccccc3)[C@H]2[C@]12C(=O)N(Cc1cccc3ccccc13)c1ccccc12
|
C09281664_decoy
|
MK14
|
Decoy
| 0
| -6.52644
| -5.53
| -1.45
| -3.138343
| 170,618
|
C[C@H](NCc1cc(Br)c2c(c1)OCCCO2)C(=O)NC(C)(C)C
|
C67502475_decoy
|
MK14
|
Decoy
| 0
| -7.79118
| -5.19
| -2.35
| -3.975199
| 193,420
|
CCOc1ccccc1Oc1c(C)oc2c(C[NH+]3C[C@H](C)C[C@H](C)C3)c(O)ccc2c1=O
|
C41583978_decoy
|
MK14
|
Decoy
| 0
| -6.00155
| -8.37
| -3.25
| -4.169401
| 162,757
|
C=CCOc1cccc([C@@H]2C(C#N)=C(N)Oc3cc(OC(=O)c4ccc(OCC(C)C)cc4)ccc32)c1
|
C40529875_decoy
|
MK14
|
Decoy
| 0
| -6.98255
| -7.74
| -3.47
| -5.349311
| 180,609
|
CCOC(=O)C1=C(CN2CC[NH+](C3CCCCC3)CC2)NC(=O)N[C@H]1c1ccc(SC)cc1
|
C67286971_decoy
|
MK14
|
Decoy
| 0
| -7.91025
| -5.27
| -2.47
| -4.010845
| 189,770
|
CCC(C)(C)C1CCC(NC(=O)CN2C(=O)NC3(CCCC3)C2=O)CC1
|
C12569135_decoy
|
MK14
|
Decoy
| 0
| -6.16902
| -5
| -1.51
| -3.278622
| 178,782
|
COc1cc2c(cc1OC)CN(C(=[NH2+])NC(C)(C)C)CC2
|
C52036452_decoy
|
MK14
|
Decoy
| 0
| -7.66302
| -4.23
| -1.72
| -3.45885
| 158,702
|
O=C1N=NC=C(N/N=C/c2c(Cl)cccc2Cl)[C@@H]1Br
|
C38818718_decoy
|
MK14
|
Decoy
| 0
| -8.23353
| -7.19
| 0.29
| -10.614252
| 174,150
|
Cc1cc(C)c2[nH]c(CS[C@H]3NN[C@@H](COc4cc(C)c(Cl)c(C)c4)N3C)cc(=O)c2c1
|
C63686579_decoy
|
MK14
|
Decoy
| 0
| -7.76995
| -3.83
| -2.44
| -3.201568
| 177,818
|
Cc1cccc2c1NC(=O)[C@H]2[NH2+][C@H](C)c1cccc(O)c1
|
C40453703_decoy
|
MK14
|
Decoy
| 0
| -6.99899
| -1.38
| -1.72
| -2.103768
| 159,184
|
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