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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
⌀ |
|---|---|---|---|---|---|---|---|---|---|
C[C@@H]1CN(c2nc3ccccn3c(=O)c2/C=C2/SC(=S)N(C[C@@H]3CCCO3)C2=O)C[C@@H](C)O1
|
C39716341_decoy
|
MK14
|
Decoy
| 0
| -6.51917
| -5.4
| -3.47
| -3.192344
| 189,257
|
COc1ccc(CC[C@@H](C)NC(=O)[C@@H]2CN(C(=O)Cc3ccc(Cl)cc3)CC23CC[NH2+]CC3)cc1
|
C39675295_decoy
|
MK14
|
Decoy
| 0
| -9.16163
| -5.84
| -1.71
| -6.216904
| 190,097
|
CC1(C)C=C2NN(c3ccccc3)[P@@](=S)(N3CCc4ccccc4C3)C2=C([NH+]2CCCCC2)C1
|
C03175644_decoy
|
MK14
|
Decoy
| 0
| -6.40324
| -4.63
| -3.33
| -2.735429
| 172,422
|
COc1ccc(C(=O)Nc2ccccc2Br)cc1S(=O)(=O)N[C@H]1CCCC[C@@H]1C
|
C22405238_decoy
|
WEE1
|
Decoy
| 0
| -9.49202
| -9.2
| -2.26
| -9.386505
| 115,223
|
CC(C)CNC(=S)NC[C@H]1C[C@@H]2CC[NH+]1C[C@@H]2c1cc(-c2ccc(N(C)C)cc2)nn1C
|
C08635357_decoy
|
CXCR4
|
Decoy
| 0
| -11.1383
| -8.33
| -2.2
| -9.09803
| 84,287
|
C[C@@H]1C[C@H]1CNC(=O)NCC(=O)Nc1ccccc1Br
|
C47797255_decoy
|
MK14
|
Decoy
| 0
| -7.34033
| -4.56
| -1.7
| -3.875089
| 190,397
|
O=C(CCC(=O)Nc1ccc(Br)cc1)N/N=C/C1=c2ccccc2=[NH+]C1
|
C38661408_decoy
|
MK14
|
Decoy
| 0
| -7.95615
| -5.71
| -2.68
| -4.254733
| 192,498
|
Cc1ccc([C@@H]2SCCN2S(=O)(=O)c2ccc3c4c(cccc24)CC3)cc1
|
C05234742_decoy
|
MK14
|
Decoy
| 0
| -9.05953
| -4.41
| -3.39
| -3.632023
| 170,087
|
CCOc1ccc(C[NH+]2CCNC(=O)[C@@H]2CC(=O)NCC(C)(C)CO)cc1
|
C12718883_decoy
|
MK14
|
Decoy
| 0
| -5.59926
| -4.91
| -2.12
| -3.025173
| 189,026
|
CCC[NH+](CCC)CCCNC(=O)[C@H]1c2cc(OC)c(OC)cc2C(=O)N(C)[C@H]1c1ccc(SC)cc1
|
C09936935_decoy
|
MK14
|
Decoy
| 0
| -6.42261
| -3.81
| -4.19
| -3.043992
| 164,881
|
Cc1ccc(C)c(C[NH+]2C[C@H](Sc3nc(C)cc(C)n3)C[C@H]2C(=O)N2CCC[NH+](C)CC2)c1
|
C11995274_decoy
|
CXCR4
|
Decoy
| 0
| -10.0195
| -9.99
| -2.6
| -14.642711
| 85,539
|
C[C@@H]1CN(C(=O)[C@H]2CN(c3cccc[nH+]3)C[C@@H]2c2ccc(F)cc2F)C[C@H](C)C1(O)c1ccccc1
|
C49066665_decoy
|
WEE1
|
Decoy
| 0
| -8.30716
| -5.84
| -2.19
| -5.356942
| 116,094
|
O=C(NC[C@@H]1CCC[NH+](Cc2cccs2)C1)Nc1nnc(C(F)F)s1
|
C50059520_decoy
|
WEE1
|
Decoy
| 0
| -8.64582
| -7.12
| -1.71
| -9.432662
| 111,125
|
O=C1[NH+]=c2ccc(C(=O)/C=C/c3ccccc3C(F)(F)F)cc2=[NH+]1
|
C39751846_decoy
|
CXCR4
|
Decoy
| 0
| -7.45972
| -9.83
| -1.03
| -10.434531
| 84,155
|
C/C(=N\Nc1nc(SCC(=O)Nc2ccc(C)c(C)c2)n[nH]1)C12CC3CC(CC(C3)C1)C2
|
C59310695_decoy
|
MK14
|
Decoy
| 0
| -8.18319
| -6.88
| -2.88
| -4.950107
| 178,666
|
c1ccc(-n2cc(C[NH2+]CCC3=c4ccccc4=[NH+]C3)c(-c3ccncc3)n2)cc1
|
C64705044_decoy
|
CXCR4
|
Decoy
| 0
| -8.30334
| -9.32
| -4.79
| -8.525447
| 85,233
|
O=C(COC(=O)CCNC(=O)NC12CC3CC(CC(C3)C1)C2)Nc1ccc(N2CCCCC2)cc1
|
C11441083_decoy
|
MK14
|
Decoy
| 0
| -9.72128
| -6.01
| -4.97
| -5.657244
| 181,980
|
CC(=O)Nc1ccc(NC(=O)[C@H]2CCC[NH+](Cc3nc(-c4ccc(C(C)(C)C)cc4)no3)C2)cc1
|
C44813699_decoy
|
WEE1
|
Decoy
| 0
| -9.20203
| -9.15
| -2.38
| -7.85973
| 111,087
|
CC(C)Cn1c(N)c(C(=O)C[NH+](C)C[C@H](C)c2ccccc2)c(=O)[nH]c1=O
|
C66853910_decoy
|
MK14
|
Decoy
| 0
| -5.09436
| -4.48
| -3.32
| -2.893456
| 189,063
|
CC[C@@H](C)[C@H](NC(=O)c1cc(C)cc(C)c1)C(=O)NC1[NH+]=c2ccccc2=[NH+]1
|
C65305991_decoy
|
CXCR4
|
Decoy
| 0
| -8.97891
| -9.81
| -0.92
| -10.458104
| 83,334
|
Nn1c(Cc2cccs2)nc2cc(Cl)ccc2c1=O
|
C05000263_decoy
|
MK14
|
Decoy
| 0
| -9.06424
| -6.83
| -0.67
| -6.543243
| 176,473
|
CCOc1ccc2nc(NC(=O)c3cc4sccc4n3C3CCCC3)sc2c1
|
C40806179_decoy
|
MK14
|
Decoy
| 0
| -9.03331
| -4.85
| -1.06
| -4.700305
| 190,857
|
O=C(CCNS(=O)(=O)c1ccc(F)c(F)c1)NCCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
|
C15034121_decoy
|
MK14
|
Decoy
| 0
| -5.37229
| -6.16
| -1.74
| -3.798253
| 166,386
|
[NH3+][C@H]1CCCC[C@@H]1NC(=O)c1cc([N+](=O)[O-])ccc1Br
|
C45623311_decoy
|
MK14
|
Decoy
| 0
| -8.51992
| -4.05
| -0.62
| -4.332425
| 160,249
|
CN(c1ccc(NC(=O)[C@@H]2CC(=O)Nc3ccccc32)cc1F)C1CCCCC1
|
C59307793_decoy
|
MK14
|
Decoy
| 0
| -8.12068
| -6.28
| -3.06
| -5.147748
| 177,710
|
CCOc1ccccc1NC(=O)[C@@H]1C[C@@H]2CSCN2[C@]12C(=O)Nc1ccccc12
|
C37447551_decoy
|
MK14
|
Decoy
| 0
| -5.86924
| -5.4
| -1.81
| -2.895414
| 177,161
|
O=[N+]([O-])c1ccc(CNc2ccccc2Br)c(Br)c1
|
C37516321_decoy
|
MK14
|
Decoy
| 0
| -7.65626
| -6.92
| -1
| -12.552925
| 176,355
|
COc1cc([C@@H]2Nc3ccc(OCc4ccccc4)cc3[C@H]3C=CC[C@@H]32)ccc1O
|
C14459259_decoy
|
MK14
|
Decoy
| 0
| -7.09143
| -5.76
| -1.12
| -3.542272
| 178,341
|
COc1ccc(C2=N[C@H](c3ccc(Br)cc3)[NH2+][C@H](c3cc(Br)ccc3O)C2)cc1
|
C20763048_decoy
|
MK14
|
Decoy
| 0
| -6.21178
| -5.36
| -3.87
| -3.102053
| 173,089
|
CC[C@@H](c1nnc(SCC(=O)N2CC(=O)NC(=O)C23CCCCC3)n1Cc1ccccc1)[NH+](C)C
|
C08924171_decoy
|
MK14
|
Decoy
| 0
| -6.58439
| -7.05
| -3
| -5.300115
| 157,876
|
CCCOc1ccc(-c2nnc3c(Cl)cc(C(F)(F)F)cn23)cc1N
|
C40691191_decoy
|
MK14
|
Decoy
| 0
| -5.87007
| -4.9
| -2.06
| -3.285167
| 186,852
|
O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)[C@@H]1COc2ccc(Cl)cc2C1
|
C35338802_decoy
|
WEE1
|
Decoy
| 0
| -8.50339
| -9.85
| -1.89
| -7.964952
| 113,631
|
C[C@H]1CCc2c(sc3ncnc(S[C@@H](C)C(=O)Nc4ccc(S(N)(=O)=O)cc4)c23)C1
|
C03522808_decoy
|
WEE1
|
Decoy
| 0
| -10.5784
| -9.74
| -1.1
| -8.835366
| 111,305
|
O=c1c2ccccc2cnn1Cc1coc(-c2ccc(Cl)cc2)n1
|
C58168024_decoy
|
MK14
|
Decoy
| 0
| -8.12478
| -6.11
| -0.22
| -4.260851
| 188,461
|
C[C@@H]1CCc2sc(-c3nnc(S[C@@H](C)C(=O)Nc4ccc5c(c4)OCO5)o3)cc2C1
|
C13127659_decoy
|
MK14
|
Decoy
| 0
| -9.36523
| -5.55
| -2.72
| -5.095922
| 177,430
|
Cc1cc(F)ccc1[C@H]1[C@H](c2ccccc2)NCN1Cc1[nH]cc[nH+]1
|
C65395821_decoy
|
MK14
|
Decoy
| 0
| -5.18078
| -5.64
| -2.2
| -3.159973
| 159,117
|
Cc1ccc(C(=O)N(CC[NH+]2CCOCC2)c2nc3c(F)cc(F)cc3s2)cc1C
|
C10046988_decoy
|
CXCR4
|
Decoy
| 0
| -7.97757
| -7.33
| -1.67
| -7.548227
| 85,739
|
COc1ccc2c(c1)CC[C@H]1[C@@H]2CC[C@@]2(C)C(=O)/C(=C/c3ccc(OC)c(OC)c3)C[C@@H]12
|
C34107143_decoy
|
MK14
|
Decoy
| 0
| -6.68485
| -6.89
| -2.56
| -4.299698
| 172,306
|
CC(C)(C)OC(=O)N[C@H](CC1=c2ccccc2=[NH+]C1)C(=O)OC[C@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O
|
C63361904_decoy
|
CXCR4
|
Decoy
| 0
| -9.00772
| -9.76
| -3.27
| -4.695877
| 84,830
|
COc1ccc2c(c1)=[NH+]CC=2CCNC(=O)[C@@H](C)S[C@H]1N=NNN1c1ccc(Cl)cc1
|
C63478311_decoy
|
MK14
|
Decoy
| 0
| -6.41577
| -5.94
| -4.11
| -4.005862
| 165,365
|
CC(C)[NH+]1CCc2c(sc(NC(=O)COc3ccccc3)c2C(N)=O)C1
|
C04087237_decoy
|
MK14
|
Decoy
| 0
| -6.64546
| -5.4
| -0.94
| -3.478463
| 166,522
|
C[C@@H]1CCC[C@H](NS(=O)(=O)c2c(N)cc(Br)cc2Br)C1
|
C37254394_decoy
|
MK14
|
Decoy
| 0
| -9.5368
| -6.11
| -1.98
| -4.630458
| 165,891
|
NS(=O)(=O)c1ccc(Cl)c(NCc2ccc(Cl)cc2Cl)c1
|
C37138164_decoy
|
MK14
|
Decoy
| 0
| -9.28685
| -7.33
| -0.94
| -12.345242
| 184,340
|
COc1cccc([C@@H]2Nc3ccc(S(=O)(=O)N4CCC(C)CC4)cc3[C@H]3C=CC[C@H]32)c1O
|
C14459703_decoy
|
MK14
|
Decoy
| 0
| -8.22295
| -5.64
| -2.81
| -4.557821
| 177,087
|
Cc1nc2ccc(Br)cc2c(-c2ccccc2)c1C(=O)/C=C/[C@H]1C=c2ccccc2=[NH+]C1=O
|
C39699761_decoy
|
MK14
|
Decoy
| 0
| -6.57942
| -6.14
| -2.11
| -3.34946
| 172,496
|
O=S(=O)(N1CCCCCC1)N1CC[NH+](Cn2nc(-c3cccs3)n(C3CC3)c2=S)CC1
|
C22009524_decoy
|
MK14
|
Decoy
| 0
| -7.6424
| -4.48
| -2.92
| -3.410616
| 166,833
|
COC(=O)[C@@H](c1ccc(Cl)cc1)[NH+]1CCN(C(=O)c2sccc2C)CC1
|
C25160511_decoy
|
CXCR4
|
Decoy
| 0
| -9.34692
| -8.72
| -1.28
| -9.092597
| 85,797
|
CC[NH+](CC)[C@@H](CNC(=O)NC[C@H](O)c1ccc(F)c(F)c1)c1ccsc1
|
C59119236_decoy
|
CXCR4
|
Decoy
| 0
| -10.2772
| -8
| -1.76
| -8.576985
| 84,366
|
CCOc1cc(C[NH2+]C(C)(C)CO)cc(Br)c1OCc1ccc(Cl)cc1
|
C22074130_decoy
|
MK14
|
Decoy
| 0
| -6.9891
| -5.02
| -2.34
| -3.60924
| 168,742
|
CC(C)[C@@H](CNC(=O)NN[C@]1(C)CCS(=O)(=O)C1)[NH+]1CCCCCC1
|
C45534277_decoy
|
WEE1
|
Decoy
| 0
| -8.37637
| -6.88
| -2.56
| -7.007638
| 117,018
|
Cc1ccc(C2=N/C(=C\c3c(Cl)cccc3Cl)C(=O)O2)cc1[N+](=O)[O-]
|
C06995682_decoy
|
MK14
|
Decoy
| 0
| -7.13013
| -5.15
| -1.86
| -4.180159
| 193,234
|
CCc1cccc2c(C(=O)[C@H](Nc3ccc(NS(=O)(=O)CC)cc3)c3ccccc3)c[nH]c12
|
C59830342_decoy
|
MK14
|
Decoy
| 0
| -6.01442
| -5.35
| -3.96
| -3.377466
| 160,770
|
C=CCN(C(=O)CSc1nnc(-c2ccccc2F)n1N)c1nc(-c2ccccc2)cs1
|
C09684902_decoy
|
WEE1
|
Decoy
| 0
| -8.10428
| -7.86
| -1.04
| -7.690017
| 111,716
|
CCOC(=O)COc1c(Br)cc(/C=N/NC(=O)Cc2csc(N)n2)cc1OC
|
C59644610_decoy
|
MK14
|
Decoy
| 0
| -7.1879
| -4.8
| -2.74
| -3.625452
| 182,120
|
O=C(CSC1=Nc2ccccc2CS1)NNC(=O)c1ccc(Cl)cc1
|
C05297205_decoy
|
MK14
|
Decoy
| 0
| -8.89581
| -4.76
| -2.6
| -3.484754
| 169,503
|
CCOC(=O)c1ccc(/N=C2\NC(=O)S\C2=C/c2ccc(O)cc2)cc1
|
C39886157_decoy
|
MK14
|
Decoy
| 0
| -8.03585
| -5.45
| -0.94
| -4.409312
| 187,399
|
N#Cc1ccccc1CSc1nn(-c2ccccc2)c(=S)s1
|
C05228717_decoy
|
MK14
|
Decoy
| 0
| -7.3896
| -7.45
| -1.19
| -6.722096
| 193,525
|
C[NH+](C)CCCOc1ccc(N[C@@H]2c3ccccc3CSc3ccccc32)cc1
|
C02049813_decoy
|
MK14
|
Decoy
| 0
| -6.91149
| -5.55
| -2.79
| -4.01834
| 167,247
|
CC(C)NS(=O)(=O)c1cc(NC[C@@H]2CC=CCC2)cc(C(=O)NCc2cn3ccccc3n2)c1
|
C14743139_decoy
|
MK14
|
Decoy
| 0
| -9.327
| -7.45
| -3.74
| -6.339016
| 186,786
|
O=C(CCNS(=O)(=O)c1ccc(Br)cc1)NC[C@@H](c1ccccc1)[NH+]1CCCC1
|
C16259340_decoy
|
MK14
|
Decoy
| 0
| -9.12574
| -6.34
| -3.81
| -4.80482
| 165,574
|
O=C(N[C@@H]1CCC[C@H]1OCc1ccccc1)[C@H]1CN(C(=O)c2ccc(Cl)cc2)CC12CC[NH2+]CC2
|
C39608957_decoy
|
MK14
|
Decoy
| 0
| -7.86497
| -6.12
| -2.07
| -4.123099
| 165,592
|
Cc1ccc(CN2c3ccsc3C(=O)/C(=C/Nc3ccc(S(N)(=O)=O)cc3)S2(=O)=O)cc1
|
C20575723_decoy
|
MK14
|
Decoy
| 0
| -9.50979
| -6.02
| -3.91
| -4.172866
| 163,494
|
COc1ccc(S(=O)(=O)/N=C2\[NH+]=c3ccccc3=[NH+][C@H]2NCc2ccc(C)cc2)cc1
|
C38971177_decoy
|
MK14
|
Decoy
| 0
| -6.46201
| -5.32
| -3.11
| -3.332751
| 162,084
|
COc1c(C(=O)N2C[C@H](C(=O)N[C@H](C)c3ccncc3)C3(CC[NH2+]CC3)C2)csc1Cl
|
C39681062_decoy
|
MK14
|
Decoy
| 0
| -6.61684
| -4.54
| -2.18
| -3.430565
| 161,853
|
O=C(NCCC12CC3CC(CC(C3)C1)C2)C(=O)Nc1ccc2ncccc2c1
|
C61785054_decoy
|
MK14
|
Decoy
| 0
| -7.31144
| -5.88
| -3.67
| -4.084836
| 169,511
|
COc1ccccc1OCCn1cc(/C=C2/C(=[NH2+])N3N=C(C(C)C)SC3=NC2=O)c2ccccc21
|
C49573560_decoy
|
MK14
|
Decoy
| 0
| -10.0206
| -6.73
| -3.1
| -11.013391
| 164,108
|
O=C(CNC(=O)[C@@H](Sc1ccccc1)c1ccccc1)Nc1ccc(F)c(F)c1F
|
C18049685_decoy
|
MK14
|
Decoy
| 0
| -8.35225
| -5.83
| -1.91
| -4.365711
| 169,884
|
CC(=O)[C@H]1[C@@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@@H]2[C@H]2c3ccccc3C=C[NH+]21
|
C04327957_decoy
|
MK14
|
Decoy
| 0
| -6.96926
| -5.47
| -2.07
| -2.984194
| 174,093
|
C[C@@H](c1ccc(S(N)(=O)=O)cc1)N(C)S(=O)(=O)c1cc(C(=O)[O-])c(Cl)cc1Cl
|
C13089128_decoy
|
MK14
|
Decoy
| 0
| -6.68497
| -4.52
| -2.69
| -3.505214
| 179,086
|
C/C(CC1=NC(=O)C2=C3CCCC[C@@H]3SC2=N1)=N\c1sc2c(c1C(N)=O)CCCC2
|
C39291643_decoy
|
MK14
|
Decoy
| 0
| -7.66044
| -5.51
| -2.54
| -3.522791
| 174,447
|
CC(C)C[C@@]1(c2ccccc2)NC(=O)N(CC(=O)N2c3ccccc3NC(=O)C2(C)C)C1=O
|
C13069880_decoy
|
MK14
|
Decoy
| 0
| -4.44299
| -6.19
| -1.28
| -3.743924
| 183,238
|
[H]/N=C(/Nc1nc(C)cc(C)n1)N(CCC1=c2ccccc2=[NH+]C1)C(=S)Nc1ccc(F)cc1
|
C63677518_decoy
|
CXCR4
|
Decoy
| 0
| -9.36989
| -9.91
| -2.4
| -9.032998
| 82,676
|
CC(C)CN(C[C@H]1C=c2ccccc2=[NH+]C1=O)C(=O)c1ccccc1Br
|
C38994407_decoy
|
CXCR4
|
Decoy
| 0
| -8.01385
| -8.31
| -1.69
| -8.014009
| 83,913
|
C[C@@H]1[C@H](C)CCC[C@H]1NC(=O)C(=O)Nc1ccc(-c2nnc3n2CCCC3)cc1
|
C66981901_decoy
|
MK14
|
Decoy
| 0
| -8.67278
| -5.6
| -1.86
| -4.429593
| 191,720
|
C[C@@H](O)C[NH2+]CC[NH2+]Cc1ccc(-c2ccc(Br)cc2)o1
|
C32511582_decoy
|
CXCR4
|
Decoy
| 0
| -8.2539
| -6.9
| -0.92
| -8.862902
| 83,293
|
COc1cc(/C=N/NC(=O)c2cc(-c3ccc(Br)s3)n[nH]2)cc(OC)c1OC
|
C00868068_decoy
|
MK14
|
Decoy
| 0
| -9.07377
| -4.41
| -2.42
| -4.234059
| 181,585
|
O=Cc1ccc(Oc2ccccc2I)c([N+](=O)[O-])c1
|
C35454598_decoy
|
MK14
|
Decoy
| 0
| -6.68043
| -3.96
| -1.67
| -3.353545
| 187,560
|
C[C@@H]1N(C)c2ccc([C@@H]3c4ccccc4C=CN3C(=O)c3ccccc3)cc2C1(C)C
|
C05173381_decoy
|
MK14
|
Decoy
| 0
| -5.4669
| -5.95
| -0.26
| -3.116746
| 170,082
|
Cc1cccc(Cc2cnc(NC(=O)/C(C#N)=C/c3ccc(O)cc3)s2)c1
|
C04749772_decoy
|
MK14
|
Decoy
| 0
| -8.71823
| -6.53
| -1.19
| -4.762178
| 178,278
|
CC(C)Sc1ccc(CC(=O)Nc2sc3c(c2C(N)=O)CC[NH+](C(C)C)C3)cc1
|
C12071268_decoy
|
MK14
|
Decoy
| 0
| -9.3033
| -4.21
| -1.64
| -3.940972
| 192,626
|
Nc1c2c(-c3ccccc3F)nc(NC3CCCC3)nc2nn1-c1cccc(F)c1
|
C35577776_decoy
|
WEE1
|
Decoy
| 0
| -7.77574
| -6.04
| -3.9
| -4.414283
| 114,786
|
COc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C/c2ccc(F)cc2)cc1
|
C20754994_decoy
|
MK14
|
Decoy
| 0
| -7.16037
| -6.27
| -3.56
| -4.831272
| 163,334
|
CCC1(C(=O)N[C@H]2CCCC[C@@H]2C(F)(F)F)CC[NH2+]CC1
|
C62848747_decoy
|
MK14
|
Decoy
| 0
| -6.17796
| -4.1
| -3.17
| -2.324878
| 159,918
|
CC(C)CCN(C(=O)/C=C/c1ccccc1[N+](=O)[O-])c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
|
C14579259_decoy
|
MK14
|
Decoy
| 0
| -5.60153
| -5.24
| -4.45
| -3.232675
| 191,191
|
CCOc1ccc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc2ccc(Cl)cc2)cc1OC
|
C38610199_decoy
|
MK14
|
Decoy
| 0
| -5.12344
| -6.43
| -0.84
| -3.346571
| 183,962
|
Cc1ccc(S(=O)(=O)CCC2[NH+]=c3ccccc3=[NH+]2)cc1
|
C63165488_decoy
|
CXCR4
|
Decoy
| 0
| -7.46694
| -8.39
| -3.46
| -3.358216
| 83,868
|
CC(=O)Nc1ccc(NC(=O)[C@H](C)Sc2nc3ccccc3s2)cc1
|
C05034574_decoy
|
MK14
|
Decoy
| 0
| -7.59666
| -5.35
| -2.65
| -3.834271
| 169,677
|
COc1ccccc1/C=C/C=N/Nc1ccc(S(=O)(=O)Nc2ccccc2OC)cc1[N+](=O)[O-]
|
C20927768_decoy
|
MK14
|
Decoy
| 0
| -7.42332
| -5.81
| -2.47
| -4.111186
| 183,284
|
Cc1ccc2c(c1)=[NH+][C@@H](CNC(=O)[C@@H]1[NH+]=C(Cn3nc(-c4ccc(F)cc4)ccc3=O)NO1)[NH+]=2
|
C64610808_decoy
|
CXCR4
|
Decoy
| 0
| -7.54436
| -9.82
| -1.33
| -8.394963
| 82,727
|
CCc1ccc2c(c1)/C(=N/NC1[NH+]=c3ccccc3=[NH+]1)C[C@H](c1ccc(OC)c(OC)c1)O2
|
C38779410_decoy
|
MK14
|
Decoy
| 0
| -6.96107
| -6.17
| -4.98
| -4.631849
| 189,382
|
O=C(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)C1CC[NH+](Cc2nc(-c3ccc(F)cc3)no2)CC1
|
C30982458_decoy
|
WEE1
|
Decoy
| 0
| -9.58342
| -9.52
| -3.45
| -8.006104
| 116,269
|
CCOC(=O)c1c(NC(=O)CSCC(=O)Nc2ccc(Br)cc2)sc2c1CCCC2
|
C32692419_decoy
|
WEE1
|
Decoy
| 0
| -10.3612
| -7.93
| -2.84
| -9.210743
| 113,833
|
CC[NH+]1CCC[C@@H]1CNc1nc(-c2ccc3c(c2)NC(=O)CO3)cs1
|
C66106636_decoy
|
MK14
|
Decoy
| 0
| -7.49929
| -2.98
| -1.82
| -2.912745
| 168,416
|
CC(C)OC(=O)c1c(NC(=O)c2cnn3c2N[C@@H](c2ccccc2)C[C@H]3C(F)F)sc2c1CCCC2
|
C18209884_decoy
|
WEE1
|
Decoy
| 0
| -9.07628
| -9.77
| -3.57
| -9.224088
| 115,899
|
CC1CC[NH+](Cc2ccccc2CN[C@H](C)C(=O)NC(=O)NC(C)(C)C)CC1
|
C56155014_decoy
|
MK14
|
Decoy
| 0
| -5.94911
| -5.99
| -2.98
| -3.018654
| 183,400
|
CCOC(=O)[C@H]1C(=O)N=C(N2CCN(C(c3ccccc3)c3ccccc3)CC2)N[C@@H]1c1ccc(C)cc1
|
C20674634_decoy
|
MK14
|
Decoy
| 0
| -8.09458
| -6.11
| -4.26
| -5.190641
| 180,340
|
COc1ccc(-n2cccc2/C=C2\C(=[NH2+])N3N=C(COc4ccccc4C)SC3=NC2=O)cc1Cl
|
C32964323_decoy
|
WEE1
|
Decoy
| 0
| -10.0049
| -9.47
| -1.77
| -7.410143
| 116,296
|
COc1ccc(C[NH+]2CCc3nc(SCc4nc(-c5cccc(C)c5)oc4C)nc([O-])c3C2)cc1
|
C33287203_decoy
|
MK14
|
Decoy
| 0
| -7.29225
| -6.17
| -3.51
| -3.967914
| 189,796
|
O=C(CCNc1ccccc1[N+](=O)[O-])NC12CC3CC(CC(C3)C1)C2
|
C11559015_decoy
|
MK14
|
Decoy
| 0
| -7.01428
| -5.94
| -4.63
| -3.56276
| 165,734
|
COCC[NH+]1CCC[C@@]2(CC[NH+](C3CCN(c4ccc(OC)cc4)CC3)C2)C1
|
C12305947_decoy
|
CXCR4
|
Decoy
| 0
| -9.371
| -6.93
| -3.03
| -6.635352
| 85,643
|
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