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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
⌀ |
|---|---|---|---|---|---|---|---|---|---|
CC(C)CCNC(=O)[C@@H](NC(=O)[C@@H]1CC2=c3ccccc3=[NH+][C@@H]2[C@@H]2c3ccccc3C(=O)N12)C(C)C
|
C63383801_decoy
|
MK14
|
Decoy
| 0
| -8.06075
| -6.61
| -2.19
| -4.653674
| 176,912
|
CC(C)C(=O)Nc1ccc(C(=O)N/N=C/c2cc(Cl)cc(Cl)c2O)cc1
|
C08558447_decoy
|
MK14
|
Decoy
| 0
| -6.90008
| -5.2
| -2.19
| -3.316988
| 186,316
|
CCN(CC)C(=O)c1c[nH+]c2snc(C)c2c1N1CCC(C(=O)Nc2ccc(C(C)C)cc2)CC1
|
C65301359_decoy
|
MK14
|
Decoy
| 0
| -7.71118
| -4.85
| -2.44
| -3.67172
| 164,571
|
Cc1ccc(N2C(=O)[C@@H]3[C@H](CC4=c5ccccc5=[NH+]C4)N[C@]4(C(=O)Nc5ccc(C)cc54)[C@@H]3C2=O)cc1
|
C63479889_decoy
|
MK14
|
Decoy
| 0
| -6.18338
| -5.7
| -1.01
| -3.914597
| 166,654
|
Cc1nn(C(C)(C)C)c2nc(C3CC3)cc(C(=O)N/N=C3/C[C@H]4CC[C@]3(C)C4(C)C)c12
|
C59250221_decoy
|
MK14
|
Decoy
| 0
| -7.26371
| -5.19
| -2.24
| -3.517083
| 172,066
|
CCOC(=O)C1=C(CSc2nnc(C)n2-c2cccc(C)c2)NC(=O)N[C@H]1c1ccc(OC)cc1
|
C09817546_decoy
|
MK14
|
Decoy
| 0
| -5.67674
| -4.47
| -1.98
| -3.008683
| 182,881
|
CCCC1CCC(C[NH3+])(N2CC[NH+]([C@@H](C)CC)CC2)CC1
|
C55064830_decoy
|
CXCR4
|
Decoy
| 0
| -8.19407
| -6.18
| -0.55
| -7.246698
| 83,110
|
COc1cccc([C@@H]2C(C#N)=C(N)OC3=C2C(=O)C[C@@H](c2ccco2)C3)c1OCc1ccc(F)cc1
|
C00718366_decoy
|
WEE1
|
Decoy
| 0
| -8.37438
| -5.16
| -2.77
| -4.616849
| 115,955
|
Cc1cc(O)c(C[NH+]2C[C@H](C)C[C@H](C)C2)c2c1C(=O)/C(=C/c1cc3cc(Br)ccc3o1)O2
|
C09575564_decoy
|
MK14
|
Decoy
| 0
| -7.96861
| -5.78
| -0.76
| -3.472167
| 172,530
|
CC1=C(C(=O)OC(C)C)[C@@]2(C(=O)N1)C(C(=O)OC(C)C)=C(N)Oc1ccccc12
|
C04517117_decoy
|
MK14
|
Decoy
| 0
| -5.10401
| -4.16
| -1.2
| -2.608678
| 181,672
|
CCOc1cc([C@H]2c3c(oc4cc(C)cc(C)c4c3=O)C(=O)N2c2nc3ccc(C)cc3s2)ccc1O
|
C40058133_decoy
|
MK14
|
Decoy
| 0
| -7.14839
| -6.43
| -0.99
| -3.667801
| 167,508
|
C/C(=C1/SC(=O)N(c2cccc(C)c2C)C1=O)c1cccc(N)c1
|
C39860000_decoy
|
MK14
|
Decoy
| 0
| -8.64636
| -9.02
| -1.4
| -7.577008
| 159,046
|
CCN(CC)c1ccc([C@H]2Nc3ccc(S(=O)(=O)NCCc4ccccc4)cc3[C@@H]3C=CC[C@@H]23)cc1
|
C20696686_decoy
|
MK14
|
Decoy
| 0
| -8.00591
| -4.19
| -2.15
| -3.597808
| 165,686
|
COC(=O)[C@H]1[NH+]=c2cc(OC)ccc2=C1NC(=O)C[NH+]1C[C@]2(C)C[C@H]1C(C)(C)C2
|
C38627020_decoy
|
CXCR4
|
Decoy
| 0
| -9.91509
| -8.51
| -1.47
| -4.397007
| 84,049
|
CCc1ccc(NC(=O)[C@H](C)Sc2nc(-c3ccccc3)c(C#N)c(=O)[nH]2)cc1
|
C08844191_decoy
|
MK14
|
Decoy
| 0
| -7.42418
| -4.69
| -1.6
| -4.255662
| 193,332
|
CC(C)[C@H](Oc1ccccc1)C(=O)N1C[C@@H](C(=O)NCc2ccc(OC(F)(F)F)cc2)C2(CC[NH2+]CC2)C1
|
C39599963_decoy
|
WEE1
|
Decoy
| 0
| -8.33744
| -7
| -1.71
| -6.127527
| 113,918
|
CCOc1cc(C[NH2+]Cc2ccc3c(c2)OCO3)cc(Br)c1OCc1ccccc1C
|
C40740204_decoy
|
MK14
|
Decoy
| 0
| -8.04152
| -5.83
| -2.74
| -5.084032
| 175,808
|
C[C@@]1(c2ccc3c(c2)CCC3)NC(=O)N(C[NH+]2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)C1=O
|
C09777860_decoy
|
MK14
|
Decoy
| 0
| -7.12181
| -5.95
| -2.25
| -3.920268
| 164,078
|
C[C@@H]1[C@H](C)CCC[C@@H]1NC(=O)CS(=O)(=O)Cc1csc(C(C)(C)C)n1
|
C46184558_decoy
|
MK14
|
Decoy
| 0
| -7.77532
| -3.94
| -4.5
| -3.183408
| 173,850
|
Cc1ccc(CC(=O)N2C[C@@H](C(=O)NCc3ccc(Cl)c(Cl)c3)C3(CC[NH2+]CC3)C2)cc1
|
C39609807_decoy
|
MK14
|
Decoy
| 0
| -6.65251
| -5.83
| -3.04
| -4.799492
| 190,089
|
CC[C@@H](O)C[NH+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(OC)cc1)CC(C)C
|
C35778877_decoy
|
MK14
|
Decoy
| 0
| -7.79013
| -5.87
| -3.02
| -4.355631
| 188,943
|
COc1ccc([C@@H]2CC(c3ccc4ccccc4c3)=NN2C(=O)CSc2ncc(C#N)c(N)n2)cc1
|
C09951617_decoy
|
MK14
|
Decoy
| 0
| -5.91377
| -7.94
| -1.62
| -5.02283
| 184,632
|
O=[N+]([O-])c1ccc2nc(/N=C(\[O-])C[NH2+]C3CCCC3)sc2c1
|
C21264824_decoy
|
MK14
|
Decoy
| 0
| -7.43451
| -4.48
| -1.35
| -4.716373
| 182,286
|
O=C(CSc1nnc(-c2ccccc2)n1-c1ccc(Br)cc1)N/N=C/C=C/c1ccco1
|
C02320895_decoy
|
MK14
|
Decoy
| 0
| -7.71707
| -5.92
| -2.1
| -4.114721
| 180,333
|
CCSc1nn(CC)c2nc3c(c(=O)n12)[C@@](C)(CC)Cc1ccccc1-3
|
C15839029_decoy
|
MK14
|
Decoy
| 0
| -7.93962
| -5.01
| -1.93
| -3.595975
| 187,549
|
COc1ccc2c(c1)=C1CCN(C(=O)Nc3cccc(Br)c3)[C@H](c3ccc(C)cc3)[C@H]1[NH+]=2
|
C63573414_decoy
|
MK14
|
Decoy
| 0
| -5.79427
| -5.06
| -2.77
| -3.079484
| 191,866
|
CCc1ccc(C2=N[C@H](c3cccc(Cl)c3)[NH2+][C@H](c3cc(Cl)ccc3O)C2)cc1
|
C20765025_decoy
|
MK14
|
Decoy
| 0
| -7.10146
| -4.79
| -2.72
| -3.186844
| 167,097
|
CCc1ccccc1NC(=O)CSc1nc(N)c2c3c(sc2n1)C[C@H](C)CC3
|
C22516316_decoy
|
MK14
|
Decoy
| 0
| -8.62806
| -5.55
| -3.53
| -4.541336
| 172,099
|
O=C(N/N=C/c1c[nH]c2ccccc12)NC12CC3CC(CC(C3)C1)C2
|
C04878613_decoy
|
MK14
|
Decoy
| 0
| -8.36673
| -5.61
| -2.45
| -4.634101
| 186,277
|
CC[NH+]1[C@@H](SCc2nc3cc(C(=O)[O-])ccc3c(=O)[nH]2)NN[C@@H]1c1cccc(Cl)c1
|
C39724316_decoy
|
MK14
|
Decoy
| 0
| -7.15353
| -5.92
| -3.29
| -3.602246
| 176,600
|
CC1CC[NH+](Cc2ccc(Nc3nc4c(c(=O)[nH]3)CCCC4)cc2)CC1
|
C41604901_decoy
|
MK14
|
Decoy
| 0
| -8.2304
| -5.49
| -1.75
| -3.584834
| 188,339
|
Nc1cc(N)nc(SC[C@H]2COc3ccccc3O2)n1
|
C40414856_decoy
|
WEE1
|
Decoy
| 0
| -8.46748
| -7.47
| -1.01
| -6.705891
| 112,722
|
O=C(N[C@@H](CC1=c2ccccc2=[NH+]C1)C(=O)OCC(=O)N1CCCc2ccccc21)c1ccc(F)cc1
|
C63229072_decoy
|
MK14
|
Decoy
| 0
| -7.21715
| -6.93
| -4.14
| -4.958233
| 164,568
|
C[NH+](Cc1ccc(Br)o1)[C@H](C(N)=O)c1ccccc1
|
C30217327_decoy
|
MK14
|
Decoy
| 0
| -8.30549
| -4.71
| -2.87
| -3.874855
| 168,080
|
O=C(CNc1ccc2ccccc2c1)N/N=C/c1cc(Br)cs1
|
C18173285_decoy
|
MK14
|
Decoy
| 0
| -8.08991
| -4.59
| -1.64
| -4.013132
| 178,148
|
Nc1ccc2c(-c3ccccc3C(=O)[O-])c3ccc(=[NH2+])cc-3oc2c1
|
C20111388_decoy
|
MK14
|
Decoy
| 0
| -5.07489
| -5.4
| -2.22
| -2.597776
| 176,532
|
CC(C)CN1C(=O)[C@@]2(CC(=O)Nc3c2cnn3C(C)(C)C)c2cc(Cl)ccc21
|
C32091745_decoy
|
MK14
|
Decoy
| 0
| -6.26782
| -4.57
| -1.53
| -2.758236
| 175,313
|
C(=C/c1ccccc1)\CN1CCN(c2cccc[nH+]2)CC1
|
C19633356_decoy
|
MK14
|
Decoy
| 0
| -7.09886
| -5.72
| -2.12
| -4.169315
| 158,628
|
O=C(CCCN1C(=O)NC2(CCCC2)C1=O)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1
|
C36386045_decoy
|
MK14
|
Decoy
| 0
| -8.57672
| -7.32
| -2.94
| -6.780108
| 181,856
|
CC[NH+](CC)CCC[NH2+]CC(=O)N1CCc2sccc2C1
|
C35099763_decoy
|
CXCR4
|
Decoy
| 0
| -8.43753
| -6.99
| -0.69
| -7.15497
| 84,742
|
COc1cc([C@@H]2C(C(=O)c3ccc(OC(C)C)c(C)c3)=C([O-])C(=O)N2CCO)cc(Br)c1O
|
C40093378_decoy
|
MK14
|
Decoy
| 0
| -6.81709
| -5.34
| -3.74
| -3.549549
| 186,605
|
CN(C)c1ccc([C@@H](CNS(=O)(=O)c2ccc3c(c2)CCC(=O)N3)C2=c3ccccc3=[NH+]C2)cc1
|
C63182709_decoy
|
MK14
|
Decoy
| 0
| -6.01605
| -4.64
| -3.87
| -3.182603
| 192,313
|
CCOC(=O)c1sc(NC(=O)CSc2nc(N)c3c4c(sc3n2)CCCC4)nc1C
|
C02338882_decoy
|
MK14
|
Decoy
| 0
| -10.6745
| -5.46
| -2.19
| -5.239393
| 186,710
|
CCCC1CC[NH+](Cc2nc(NN)ccc2Cl)CC1
|
C61638822_decoy
|
MK14
|
Decoy
| 0
| -8.83028
| -6.18
| -2.03
| -7.455521
| 159,215
|
C=CCSc1nc(N2CC[NH+](CC(N)=O)CC2)c2c(-c3ccccc3)csc2n1
|
C34774253_decoy
|
MK14
|
Decoy
| 0
| -9.84558
| -7.42
| -2.76
| -10.028204
| 183,541
|
CC(=O)N1CCC([NH2+]C[C@H]2C[C@@H]3CC[NH+]2C[C@@H]3c2cc(C3CCCC3)nc(C)n2)CC1
|
C39960776_decoy
|
CXCR4
|
Decoy
| 0
| -10.3718
| -8.77
| -1.57
| -8.410548
| 85,102
|
COC(=O)[C@@H]1CC2=C3CC=CC=C3N=C2[C@H]2C[C@@H]([NH2+]CCNC(C)=O)C[C@@H](c3ccc(Cl)c(F)c3)N21
|
C39560803_decoy
|
MK14
|
Decoy
| 0
| -8.63059
| -5.44
| -3.82
| -3.758028
| 165,589
|
COc1ccc(C2=NN(c3nc4ccccc4s3)C(=O)/C2=C\NC2Cc3ccccc3C2)cc1
|
C21345138_decoy
|
MK14
|
Decoy
| 0
| -9.4569
| -5.84
| -2.63
| -4.698249
| 184,546
|
Cc1cccc(NC(=O)N(CC(C)C)[C@H](C)c2nc3ccccc3c(=O)n2C)c1
|
C35026854_decoy
|
MK14
|
Decoy
| 0
| -5.6409
| 2.21
| -4.62
| -0.98342
| 190,800
|
CNS(=O)(=O)c1ccc2c(c1)CCN2C(=O)CN1C(=O)NC2(CCC(C(C)(C)C)CC2)C1=O
|
C60195700_decoy
|
MK14
|
Decoy
| 0
| -6.52913
| -7.36
| -3.52
| -5.838346
| 163,967
|
CC(=O)Nc1ccc(S(=O)(=O)/N=C2\N=c3ccccc3=[NH+][C@H]2Nc2cccc(Cl)c2)cc1
|
C39977540_decoy
|
WEE1
|
Decoy
| 0
| -9.34236
| -10.14
| -2.48
| -8.74181
| 111,697
|
C[C@H](NC(=O)N1CCO[C@H](c2ccccc2F)C1)c1ccc(Cl)s1
|
C67045583_decoy
|
MK14
|
Decoy
| 0
| -8.63519
| -4.32
| -1.98
| -3.698786
| 188,819
|
CNC(=O)NC(=O)[C@@H](C)OC(=O)c1c2c(nc3ccccc13)/C(=C/c1ccc(O)cc1)CC2
|
C08629204_decoy
|
MK14
|
Decoy
| 0
| -7.38775
| -7.88
| -2.42
| -5.68403
| 168,674
|
CCC[NH2+]CC1(C[NH+](C)Cc2csc(Br)c2)CCOCC1
|
C52197461_decoy
|
CXCR4
|
Decoy
| 0
| -8.63365
| -6.25
| -1.46
| -7.498804
| 85,518
|
COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cc(Br)c(OCC(N)=O)c(OC)c1
|
C20406736_decoy
|
MK14
|
Decoy
| 0
| -6.54905
| -3.57
| -3.02
| -3.980525
| 191,245
|
C[C@H](NS(=O)(=O)c1ccc(Br)s1)c1ccc(N)cc1
|
C37178260_decoy
|
MK14
|
Decoy
| 0
| -6.64092
| -5.9
| -2.26
| -3.565296
| 159,439
|
C[C@@]12CC[C@@H]3[C@H](CC=C4C=C([NH+]5CCCCC5)CC[C@@]43C)[C@H]1C/C(=C/N1CCCCC1)C2=O
|
C17002238_decoy
|
MK14
|
Decoy
| 0
| -9.07983
| -0.01
| -1.28
| -2.235686
| 173,231
|
COc1ccc([C@@H]2NC(=O)c3c(sc4c3CC[C@@H](C)C4)N2)cc1I
|
C17086083_decoy
|
MK14
|
Decoy
| 0
| -9.83139
| -4.59
| -1.59
| -3.427896
| 170,806
|
C[C@H]1CCC[NH+](Cc2ccccc2CN[C@@H](C)C(=O)Nc2ccccc2C#N)C1
|
C56156187_decoy
|
MK14
|
Decoy
| 0
| -6.08983
| -5.6
| -3.35
| -3.770688
| 169,642
|
CN(C)c1ccc(/C=C(/NC(=O)C(C)(C)C)C(=O)NC(C)(C)C)cc1
|
C39882038_decoy
|
MK14
|
Decoy
| 0
| -7.59477
| -4.07
| -5.01
| -3.535609
| 187,000
|
O=S(=O)(c1ccc(F)c(F)c1)N1CCO[C@H](c2ccccc2F)C1
|
C66933766_decoy
|
MK14
|
Decoy
| 0
| -7.93571
| -6.02
| -1.39
| -4.047681
| 174,219
|
Cc1ccc(O[C@@H](C)CNC(=O)[C@H]2CN(C(=O)c3ccc(-c4ccccc4)o3)CC23CC[NH2+]CC3)cc1
|
C39666247_decoy
|
MK14
|
Decoy
| 0
| -7.17159
| -6.26
| -2.19
| -4.446638
| 192,304
|
O=C(CCc1nc2sc3c(c2c(=O)[nH]1)CCC3)Nc1ccc(Cc2nc3ccccc3s2)cc1
|
C24960196_decoy
|
MK14
|
Decoy
| 0
| -10.1861
| -5.99
| -2.62
| -4.481807
| 183,699
|
CC(C)[C@@H](CNC(=O)[C@@H](C)Sc1nncs1)[NH+]1CCc2ccccc2C1
|
C52531755_decoy
|
MK14
|
Decoy
| 0
| -9.05316
| -4.66
| -4.69
| -5.48283
| 160,652
|
Cc1ccc(NC(=O)[C@H]2N=N[C@@H](COCC(=O)NCCC3=c4cc(C)ccc4=[NH+]C3)S2)cc1
|
C64538815_decoy
|
MK14
|
Decoy
| 0
| -8.63901
| -6.03
| -2.43
| -5.620485
| 182,571
|
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccc(O)cc1
|
C19898405_decoy
|
MK14
|
Decoy
| 0
| -6.58945
| -5.37
| -4.28
| -3.986342
| 176,035
|
O=C1[C@H]2[C@H](C(=O)N1c1ccc(Cl)cc1)[C@H](/C=C/c1ccccc1)N1CSC[C@H]21
|
C13395528_decoy
|
MK14
|
Decoy
| 0
| -9.48536
| -8.26
| -2.66
| -8.91746
| 173,220
|
C[NH+](CC(=O)Nc1ccc(N)cc1Br)Cc1csc(Br)c1
|
C42360430_decoy
|
MK14
|
Decoy
| 0
| -6.42941
| -5.44
| -2.71
| -4.019276
| 159,490
|
O=S(=O)(c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@H](c1c[nH]c3ccccc13)N2)N1CCOCC1
|
C14544778_decoy
|
MK14
|
Decoy
| 0
| -7.62933
| -5.9
| -1.01
| -3.618313
| 175,488
|
COc1ccc(C[NH2+]CC[C@]2(O)C[C@@H](C)[NH+](C)C[C@H]2C)cc1OC
|
C04539323_decoy
|
CXCR4
|
Decoy
| 0
| -8.18364
| -7.99
| -4.56
| -8.207467
| 83,702
|
CC1=C(C)C[C@H](c2cn(-c3ccccc3)nn2)SC1
|
C03844530_decoy
|
MK14
|
Decoy
| 0
| -7.02389
| -7.09
| -0.73
| -5.954912
| 169,972
|
COc1cc(C[NH3+])c([N+](=O)[O-])cc1OCc1ccc(Br)s1
|
C37709246_decoy
|
MK14
|
Decoy
| 0
| -6.92267
| -3.89
| -0.31
| -3.275791
| 188,884
|
CCOc1ccccc1C(=O)Oc1ccc2c(c1)OC(N)=C(C#N)[C@@H]2c1ccc(OC)cc1OC
|
C38657190_decoy
|
MK14
|
Decoy
| 0
| -5.7039
| -6.2
| -3.52
| -4.294996
| 181,196
|
CCO[C@@H]1CN(c2ccccc2O)[C@]2(CC[C@H](Cc3ccccc3)C2)C1
|
C39503707_decoy
|
MK14
|
Decoy
| 0
| -5.80905
| -4.64
| -2.76
| -2.93462
| 185,263
|
Cc1ccc(NC(=O)COc2cc(C)c3c(c2)O[C@]2(C[C@H]3c3ccccc3)CC(C)(C)NC(=O)N2)cc1
|
C01421141_decoy
|
WEE1
|
Decoy
| 0
| -9.12223
| -11.03
| -0.87
| -9.065371
| 115,319
|
CC[NH+](C)CC[NH2+]C[C@H](O)COc1ccc(Br)cc1
|
C54112238_decoy
|
CXCR4
|
Decoy
| 0
| -8.31869
| -5.92
| -1.63
| -6.607354
| 83,168
|
FC(F)(F)c1c[nH+]c(N2CCCN(C(=S)Nc3ccc(Cl)c(Cl)c3)CC2)c(Cl)c1
|
C04480585_decoy
|
WEE1
|
Decoy
| 0
| -8.21735
| -5.2
| -1.98
| -4.792282
| 116,054
|
CCCC[NH+](C)Cc1c(O)cc(C)c2c1O/C(=C\c1cccnc1)C2=O
|
C41584013_decoy
|
CXCR4
|
Decoy
| 0
| -8.33531
| -8.05
| -2.69
| -4.008738
| 82,915
|
CC1CCN(S(=O)(=O)c2ccc3c(c2)N(CC(=O)N(C)c2ccccc2)C(=O)CCS3)CC1
|
C64965520_decoy
|
MK14
|
Decoy
| 0
| -7.03296
| -5.88
| -2.88
| -4.808568
| 189,270
|
COc1cc(C[NH2+]CCCSc2nnnn2C)cc(Br)c1OCc1ccc2c(c1)OCO2
|
C20876807_decoy
|
MK14
|
Decoy
| 0
| -10.0872
| -7.96
| -4.42
| -9.986485
| 181,550
|
Cc1ccc(S(=O)(=O)CNC(=O)[C@@H](c2ccc([N+](=O)[O-])cc2)N(C)C(=O)c2c(O)cccc2O)cc1
|
C36531124_decoy
|
MK14
|
Decoy
| 0
| -5.16472
| -6.81
| -4.61
| -3.766626
| 191,301
|
O=C(CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccccc1)NNC(=O)c1ccccc1Cl
|
C08641513_decoy
|
MK14
|
Decoy
| 0
| -8.9732
| -7.69
| -1.41
| -7.930916
| 186,124
|
O=c1[nH]c2ccc([C@H](O)c3c(F)cccc3F)cc2o1
|
C40259014_decoy
|
MK14
|
Decoy
| 0
| -4.92699
| -4.68
| -0.11
| -2.383149
| 158,943
|
O=C(NCc1ccc(F)cc1)N1CCC2=c3cc(Cl)ccc3=[NH+][C@@H]2[C@@H]1c1ccc(F)cc1
|
C63572676_decoy
|
MK14
|
Decoy
| 0
| -5.74578
| -4.99
| -1.6
| -2.922029
| 172,161
|
Cn1nc(C(F)(F)F)c(C[C@H]([NH3+])CO)c1Oc1ccc(Cl)cc1
|
C44465465_decoy
|
CXCR4
|
Decoy
| 0
| -7.47049
| -7.87
| -2
| -8.335398
| 84,664
|
C[C@H](CCC[NH2+]C(C)(C)C)[NH+](C)Cc1ccc(Br)cc1
|
C52371813_decoy
|
CXCR4
|
Decoy
| 0
| -8.30212
| -6.74
| -0.95
| -7.593493
| 83,812
|
Cc1cc(=O)oc2c(OCC(=O)N3C[C@@H](C(=O)NCCS)C4(CC[NH2+]CC4)C3)cccc12
|
C39662129_decoy
|
MK14
|
Decoy
| 0
| -8.65146
| -4.68
| -3.5
| -4.077647
| 168,597
|
O=C(c1ccsc1)N1CC[C@]2(C1)NCc1ccccc1N/C2=[NH+]\C1CCCC1
|
C65265895_decoy
|
MK14
|
Decoy
| 0
| -6.21271
| -4.11
| -1.59
| -2.641969
| 158,421
|
O=C(CSc1nc2sc3c(c2c(=O)n1C1CCCC1)CCCC3)NC(=O)NC1CC1
|
C11069857_decoy
|
WEE1
|
Decoy
| 0
| -8.1817
| -7.98
| -3.14
| -10.859902
| 113,113
|
C[C@H]1[C@@H]2CC[C@@H]3[C@@H]4CC=C5C[C@@H]([NH+](C)C)CC[C@@]5(C)[C@@H]4CC[C@@]32C[NH+]1C
|
C13783786_decoy
|
CXCR4
|
Decoy
| 0
| -9.00362
| -5.3
| -2.26
| -4.415536
| 83,643
|
[O-]/C(C[NH+]1CCC[C@H]1c1ccc2c(c1)OCCO2)=N\c1nc(-c2c[nH]c3ccccc23)cs1
|
C49770902_decoy
|
MK14
|
Decoy
| 0
| -7.60608
| -5.77
| -1.26
| -3.885779
| 174,017
|
C[C@H]1CCc2c(sc(NC(=O)[C@@H]3CCCN3S(=O)(=O)c3ccc(Cl)cc3)c2C(N)=O)C1
|
C08928273_decoy
|
MK14
|
Decoy
| 0
| -8.06998
| -6.15
| -1.63
| -4.061464
| 161,774
|
COc1cc(OC)c([C@H]2OC(CSC3[NH+]=c4ccccc4=[NH+]3)=NN2C(C)=O)cc1OC
|
C64819868_decoy
|
MK14
|
Decoy
| 0
| -7.67165
| -4.12
| -2.07
| -3.371477
| 158,618
|
CCOC(=O)C1CC[NH+](Cc2c(-c3ccc(F)cc3)nc3ccc(N)cn23)CC1
|
C36270867_decoy
|
WEE1
|
Decoy
| 0
| -7.8193
| -8.01
| -1.07
| -9.265888
| 111,115
|
Cc1noc(C)c1S(=O)(=O)N1CC[NH+](CN2C(=O)N[C@@](C)(c3ccc4c(c3)OCO4)C2=O)CC1
|
C09737326_decoy
|
MK14
|
Decoy
| 0
| -6.6937
| -5.94
| -0.87
| -4.295603
| 168,631
|
Cc1ccc(OC[C@@H](O)C[NH+](Cc2ccc(C(C)(C)C)cc2)[C@@H]2CCS(=O)(=O)C2)cc1C
|
C40314927_decoy
|
MK14
|
Decoy
| 0
| -7.46692
| -5.66
| -2.51
| -4.043743
| 174,352
|
O=C(C[NH+]1CCc2nc(N3CCCCC3)[nH]c(=O)c2C1)NCc1cccs1
|
C19343727_decoy
|
MK14
|
Decoy
| 0
| -8.45652
| -7.14
| -3.65
| -10.300732
| 188,979
|
CC[NH+](CC)[C@@H](CNC(=O)c1nn([C@H]2CCS(=O)(=O)C2)c2c1CCCC2)c1ccc(OC)cc1
|
C40988460_decoy
|
MK14
|
Decoy
| 0
| -10.1873
| -5.13
| -0.73
| -5.398855
| 157,910
|
CC1=C([C@H](C)NC(=O)[C@H]2CN(C(=O)C3=C(C)NO[C@@H]3c3cc(C)on3)CC23CC[NH2+]CC3)[C@@H](C)N=N1
|
C39674458_decoy
|
MK14
|
Decoy
| 0
| -6.58952
| -5.3
| -2.17
| -3.255889
| 168,646
|
O=C(COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccccc1Cl)c1ccc(Cl)cc1
|
C18243942_decoy
|
MK14
|
Decoy
| 0
| -5.53937
| -5.81
| -2.63
| -3.851927
| 183,745
|
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