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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@H]1CCCCN1C(=O)C1(/C(N)=N/O)CCCCCC1
|
C44784863_decoy
|
MK14
|
Decoy
| 0
| -4.44819
| -4.88
| -3.14
| -2.669246
| 159,146
|
O=C(Nc1ccc(C(F)(F)F)cc1)N1CCC2(CC1)[NH2+][C@@H](Cc1ccccc1)C(=O)N2CC1CC1
|
C36029747_decoy
|
MK14
|
Decoy
| 0
| -8.09749
| -5.05
| -3.84
| -3.356479
| 160,816
|
C[NH+]1CC2=C(OC(N)=C(C#N)[C@H]2c2cccc(F)c2)/C(=C\c2cccc(F)c2)C1
|
C01434536_decoy
|
MK14
|
Decoy
| 0
| -6.16128
| -4.76
| -1.15
| -2.704819
| 158,475
|
O=C(COCc1nc2ccccc2s1)Nc1ccc2c(c1)OC1(CCCC1)O2
|
C09502066_decoy
|
MK14
|
Decoy
| 0
| -7.06349
| -5.64
| -3.37
| -3.741803
| 190,783
|
CC(C)CCn1c(-c2ccc(Cl)cc2)ccc(C#N)c1=O
|
C41603687_decoy
|
MK14
|
Decoy
| 0
| -7.01262
| -7.03
| -1.29
| -8.811584
| 187,602
|
COc1ccc2c(c1)=[NH+][C@H](C(=O)NCCC[NH+]1[C@H](C)CCC[C@H]1C)C=2Sc1ccc(Cl)cc1
|
C63531490_decoy
|
MK14
|
Decoy
| 0
| -7.14201
| -6.39
| -3.03
| -4.674178
| 167,414
|
Oc1c(Cl)cc(Cl)cc1C(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12
|
C59116531_decoy
|
MK14
|
Decoy
| 0
| -6.77339
| -5.48
| -1.12
| -3.062911
| 177,669
|
CC(C)N(CC(=O)N1CCn2cccc2[C@@H]1c1cccc(F)c1)C(=O)NC12CC3CC(CC(C3)C1)C2
|
C35829864_decoy
|
MK14
|
Decoy
| 0
| -7.42675
| -5.21
| -3.99
| -3.018206
| 184,557
|
CC(C)CCC[C@@H](C)NC(=O)CCCNC(=O)N1CCC2=c3ccccc3=[NH+][C@H]2C1
|
C63270826_decoy
|
MK14
|
Decoy
| 0
| -6.66554
| -4.87
| -2.68
| -3.589079
| 169,012
|
CCC(=O)Nc1ccc(C(=O)CSC2=NNC(=C3C=CC(=O)C=C3)N2C[C@@H]2CCCO2)cc1OC
|
C13123812_decoy
|
MK14
|
Decoy
| 0
| -9.4801
| -5.74
| -2.15
| -5.775625
| 182,921
|
Cc1ccc(-n2c(=O)c3ccccc3n3c(S[C@@H]4CCCCNC4=O)nnc23)c(C)c1
|
C58492441_decoy
|
MK14
|
Decoy
| 0
| -7.88404
| -5.92
| -0.94
| -4.059896
| 175,067
|
C[C@]1(c2ccccc2O)CN(Br)C(=O)N1CC1(C2CCCCC2)CCN(O)CC1
|
C39488183_decoy
|
MK14
|
Decoy
| 0
| -6.91331
| -3.93
| -2.22
| -3.065556
| 172,760
|
CC[C@H]1CCc2c(sc3c2C(O)=N[C@@H](c2cc(I)c(O)c(OC)c2)N3)C1
|
C15945400_decoy
|
WEE1
|
Decoy
| 0
| -11.184
| -8.74
| -0.35
| -8.37001
| 115,152
|
O=C1c2ccccc2NC2=c3ccccc3=C(N/N=C/C3=c4ccccc4=[NH+]C3)NN12
|
C39732507_decoy
|
MK14
|
Decoy
| 0
| -8.56461
| -6.53
| -3.03
| -4.540737
| 171,866
|
O=C(NCC1CC[NH+](C2CCCC2)CC1)[C@@H]1CN(C(=O)CCCc2ccccc2)CC12CC[NH2+]CC2
|
C39689209_decoy
|
MK14
|
Decoy
| 0
| -9.77576
| -5.86
| -2.33
| -4.243652
| 167,388
|
C/C(=C/C(=O)NNC(=O)[C@@H]1COc2ccccc2O1)c1ccccc1Cl
|
C66269267_decoy
|
MK14
|
Decoy
| 0
| -6.598
| -5.28
| -2.38
| -4.061046
| 173,764
|
CN1CC[NH+]=C1c1ccc(NC(=O)Nc2ccc(NC(=O)Nc3ccc(C4=[NH+]CCN4C)cc3)cc2)cc1
|
C01713828_decoy
|
CXCR4
|
Decoy
| 0
| -7.0236
| -9.06
| -2.16
| -4.039456
| 82,686
|
CC[NH2+]Cc1cnc(Oc2cc(C)c(Cl)c(C)c2)c(Cl)c1
|
C51571252_decoy
|
MK14
|
Decoy
| 0
| -7.34838
| -5.92
| -1.19
| -3.799496
| 165,662
|
CC[C@@H](C)n1c(S)nc(O)c([C@H]2[NH2+]CCc3cc(OC)c(OC)cc32)c1=O
|
C09066416_decoy
|
MK14
|
Decoy
| 0
| -6.59577
| -4.24
| -3.48
| -3.057174
| 188,972
|
CCc1cccc2c([C@@H](CC(=O)N3CCC(C)CC3)c3cccs3)c[nH]c12
|
C35768638_decoy
|
MK14
|
Decoy
| 0
| -8.74165
| -5.94
| -4.26
| -5.055105
| 185,260
|
COc1ccc(C(=O)NC2CCOCC2)cc1-c1[nH]nc2nc(Nc3ccc(F)cc3F)ccc12
|
CHEMBL200040_active
|
MK14
|
Active
| 1
| -8.60337
| -6.33
| -0.68
| -4.719151
| 157,251
|
C=CCOc1ccc(Br)cc1/C=C(/C#N)[C@H]1[NH+]=c2ccc(C)cc2=[NH+]1
|
C39732664_decoy
|
CXCR4
|
Decoy
| 0
| -8.23126
| -7.24
| -2.79
| -7.496529
| 83,562
|
Cc1ccc([C@H](C)NC(=O)[C@@H]2CN(C(=O)c3ccc(-c4ccccc4F)o3)CC23CC[NH2+]CC3)cc1
|
C39639409_decoy
|
MK14
|
Decoy
| 0
| -6.55723
| -5
| -3.61
| -3.363605
| 189,501
|
Cc1ccc(C(=O)N2C[C@H](C(=O)NC[C@H](C)Oc3ccccc3)C3(CC[NH2+]CC3)C2)c(C)c1
|
C39665380_decoy
|
WEE1
|
Decoy
| 0
| -8.66083
| -9.53
| -1.58
| -9.373656
| 112,173
|
CC(C)[C@@H](NCC(=O)NN1C(=O)NC2(CCCCC2)C1=O)c1ccccc1
|
C58074157_decoy
|
MK14
|
Decoy
| 0
| -6.59723
| -6.87
| -1.13
| -5.422958
| 190,553
|
CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](NC(=O)CC[C@H]1CCC[NH2+]C1)C2
|
C27318047_decoy
|
WEE1
|
Decoy
| 0
| -9.8138
| -9.46
| -2.86
| -9.406082
| 115,817
|
Cc1cc(C[NH+](Cc2cc(C)cc(C3(C)CCCCC3)c2O)CC(C)C)c(O)c(C2(C)CCCCC2)c1
|
C12445133_decoy
|
MK14
|
Decoy
| 0
| -6.46668
| -6.69
| -3.38
| -3.67493
| 185,132
|
CCOC(=O)/C=C1/CS[C@H](NC(=O)CC2=c3ccccc3=[NH+][C@@H]2C)N1
|
C64028687_decoy
|
MK14
|
Decoy
| 0
| -7.149
| -4.88
| -3.46
| -4.331529
| 188,909
|
C=CCSc1nc(-n2nc(C)cc2C)nc2sc3c(c12)CC(C)(C)OC3
|
C05575143_decoy
|
MK14
|
Decoy
| 0
| -7.27382
| -7.32
| -0.58
| -4.166238
| 171,980
|
Nc1cccc2c1N(C(=O)COc1ccccc1)CCC2
|
C41439178_decoy
|
MK14
|
Decoy
| 0
| -6.15255
| -5.24
| -1.1
| -3.412953
| 176,501
|
O=S(=O)(Nc1ccc(Cc2ccccn2)cc1)c1ccc2oc3ccccc3c2c1
|
C04624045_decoy
|
MK14
|
Decoy
| 0
| -7.1211
| -7.01
| -4.51
| -5.480515
| 190,835
|
Cc1nc(-c2cc(Br)ccc2OCC[NH+](C)C)sc1C(=O)[O-]
|
C11894932_decoy
|
MK14
|
Decoy
| 0
| -6.31271
| -3.78
| -0.81
| -2.980955
| 173,831
|
CCn1c(N/N=C(C)/C=C/c2ccccc2)nc2c1c(=O)[nH]c(=O)n2C
|
C00726072_decoy
|
MK14
|
Decoy
| 0
| -6.31629
| -7.44
| -1.77
| -5.305844
| 182,175
|
CN1CCO[C@H](CNC(=O)[C@@H]2CN(C(=O)c3ccccc3C(F)(F)F)CC23CC[NH2+]CC3)C1
|
C39696640_decoy
|
MK14
|
Decoy
| 0
| -7.40405
| -5.83
| -3.37
| -3.976539
| 161,861
|
COc1ccc([C@H](CNC(=O)N(CCC#N)CC(C)C)C2=c3ccccc3=[NH+]C2)cc1
|
C63187780_decoy
|
MK14
|
Decoy
| 0
| -5.8821
| -4.33
| -3.81
| -3.207517
| 187,815
|
Cc1ccc2oc3c(c(=O)c2c1)[C@@H](c1ccc(OCC(N)=O)cc1)N([C@@H]1CCS(=O)(=O)C1)C3=O
|
C38648626_decoy
|
MK14
|
Decoy
| 0
| -6.72137
| -5.57
| -2.57
| -3.915799
| 163,955
|
Cc1nc(C)c(C(=O)N/N=C\c2ccc3c(c2)OCO3)cc1C(=O)N/N=C\c1ccc2c(c1)OCO2
|
C33513710_decoy
|
WEE1
|
Decoy
| 0
| -8.80932
| -10.05
| -2.37
| -9.861224
| 114,249
|
O=c1[nH]cnc2c1N=C(c1cccc([N+](=O)[O-])c1)C[C@H](c1ccccc1)N2
|
C17860559_decoy
|
MK14
|
Decoy
| 0
| -5.67302
| -5.1
| 0.2
| -2.859366
| 182,212
|
COc1cc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(CCCCCO)CC(=O)N23)cc(OC)c1OC
|
C02153560_decoy
|
MK14
|
Decoy
| 0
| -6.70515
| -5.37
| -4.07
| -3.763288
| 164,036
|
CCOCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)C[C@H](C)C3)cc2)sc2cccc(F)c21
|
C09078959_decoy
|
MK14
|
Decoy
| 0
| -8.44111
| -5.15
| -3.09
| -3.77679
| 174,223
|
CCOC(=O)C1=C(N)OC(c2ccccc2)=C(C#N)[C@@H]1c1ccc(C)cc1
|
C01579668_decoy
|
MK14
|
Decoy
| 0
| -6.88804
| -4.79
| -1.93
| -3.280857
| 178,826
|
C=CCOC(=O)[C@H]1/C(=N\O)C[C@](C)(O)[C@@H](C(=O)OCC=C)[C@H]1c1ccc(Br)cc1
|
C36040198_decoy
|
MK14
|
Decoy
| 0
| -6.41095
| -5.77
| -2.77
| -3.600457
| 191,504
|
CC[C@@H](C)[C@H](NC(=O)[C@@H]1CC2=c3ccccc3=[NH+][C@H]2[C@H]2c3ccccc3C(=O)N21)C(=O)NCC(C)C
|
C63383931_decoy
|
MK14
|
Decoy
| 0
| -9.38279
| -6.49
| -2.75
| -4.755981
| 174,314
|
N#Cc1ccc(Oc2c(F)c(F)c(/C=C/C[NH+]3CCOCC3)c(F)c2F)cc1
|
C04868154_decoy
|
CXCR4
|
Decoy
| 0
| -7.88027
| -6.53
| -1.93
| -5.760665
| 83,892
|
O=C(CCc1ccccc1)NN1C(=O)N[C@H](Cc2c[nH]c3ccccc23)C1=O
|
C28849247_decoy
|
MK14
|
Decoy
| 0
| -7.19062
| -5.71
| -2.18
| -4.548765
| 190,535
|
O=C1[NH+]=c2ccc(S(=O)(=O)N3CCc4sccc4[C@@H]3c3ccccc3)cc2=[NH+]1
|
C12770576_decoy
|
CXCR4
|
Decoy
| 0
| -7.70315
| -7.74
| -1.78
| -9.123278
| 83,609
|
[NH3+]Cc1cc(Br)cnc1N1CCO[C@@H]2CCC[C@@H]21
|
C51397591_decoy
|
MK14
|
Decoy
| 0
| -5.36679
| -5.97
| -1.97
| -2.814616
| 158,810
|
COc1ccc([C@H]2Nc3ccc4ncccc4c3C3=C2C(=O)CC(C)(C)C3)cc1
|
C04543557_decoy
|
MK14
|
Decoy
| 0
| -5.89945
| -4.95
| -1.07
| -2.549308
| 159,726
|
Cc1ccc(S(=O)(=O)N(CC(=O)NC2CC[NH+](Cc3ccccc3)CC2)Cc2ccco2)cc1
|
C09487036_decoy
|
MK14
|
Decoy
| 0
| -7.66826
| -4.94
| -2.72
| -4.718941
| 188,573
|
Cc1ccc2c(c1)=C1S[C@H](C(=O)NCCC[NH+]3CCC(C)CC3)C=C1C(=O)[NH+]=2
|
C63494167_decoy
|
CXCR4
|
Decoy
| 0
| -9.16997
| -7.48
| -3.16
| -8.086533
| 85,214
|
CC(C)c1ccc2oc(=O)cc(-c3oc4ccccc4c3N)c2c1
|
C06624101_decoy
|
MK14
|
Decoy
| 0
| -5.38703
| -5.26
| -0.63
| -2.696249
| 180,982
|
Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)N2CCN(c3nc4cc(C)cc(C)c4s3)CC2)cc1
|
C09298600_decoy
|
WEE1
|
Decoy
| 0
| -9.22753
| -5.38
| -2.13
| -4.620763
| 114,861
|
Cc1ccc(C)c(S(=O)(=O)N2c3ccc(S(N)(=O)=O)cc3C[C@@H]2C)c1
|
C22023468_decoy
|
MK14
|
Decoy
| 0
| -7.72904
| -0.89
| -3.15
| -2.450237
| 173,736
|
CN(C)c1ccc([C@H](CNc2oc(-c3ccc(Cl)cc3)nc2C#N)[NH+](C)C)cc1
|
C27991478_decoy
|
MK14
|
Decoy
| 0
| -7.20797
| -7.25
| -1.11
| -4.35704
| 187,793
|
Cc1ccc(COc2ccc(Br)cc2/C=N\NC(=O)CSc2nnc(N)s2)cc1
|
C40947305_decoy
|
WEE1
|
Decoy
| 0
| -7.78892
| -7.74
| -1.2
| -7.931752
| 114,594
|
CC(=O)[C@H](Cc1ccccc1)NC(=O)C[NH+]1CCC(n2c(=O)[nH]c3ccccc32)CC1
|
C08940425_decoy
|
MK14
|
Decoy
| 0
| -7.42628
| -6.82
| -3.7
| -5.397638
| 176,375
|
Cc1c(/C=C2\SC(=S)N(C3CCCCC3)C2=O)c(NCc2ccc3c(c2)OCO3)n(C)c(=O)c1C#N
|
C40066620_decoy
|
MK14
|
Decoy
| 0
| -7.68009
| -5.29
| -3.28
| -3.546208
| 189,312
|
CCN(CC)c1ccc([C@H]2CC(C(=O)c3c([O-])cc(C)oc3=O)=Nc3ccccc3N2)cc1
|
C28296448_decoy
|
MK14
|
Decoy
| 0
| -4.83856
| -6.5
| -2.7
| -3.236224
| 177,850
|
CC(C)(C)/[NH+]=C1\Nc2ccccc2CN[C@]12CCN(C(=O)[C@@H]1N=NC3=C1CCCC3)C2
|
C65265998_decoy
|
MK14
|
Decoy
| 0
| -6.07536
| -5.67
| -0.09
| -3.126161
| 161,366
|
C1=C(c2ccccc2)N=N[C@@H]1[C@@H]1NN[C@@H]2SC(COc3cccc(OCc4ccccc4)c3)=NN21
|
C38743100_decoy
|
MK14
|
Decoy
| 0
| -9.75439
| -4.36
| -1.19
| -4.697518
| 188,103
|
COc1ccc(-c2nc(CSc3nnc(COc4ccc(C(C)C)cc4)n3N)cs2)c(OC)c1
|
C27594944_decoy
|
MK14
|
Decoy
| 0
| -8.32023
| -6.28
| -2.48
| -4.789779
| 180,840
|
O=C(C[NH+]1CCC(C(=O)Nc2ccccc2O)CC1)Nc1ccccc1SC(F)F
|
C15044243_decoy
|
MK14
|
Decoy
| 0
| -9.24794
| -4.89
| -1.87
| -4.134437
| 166,984
|
CCCC[C@@H](NC(N)=O)C(=O)Nc1ccnn1Cc1cccc2ccccc12
|
C66663705_decoy
|
MK14
|
Decoy
| 0
| -6.16178
| -8.33
| -1.85
| -4.411168
| 179,815
|
COc1ccc(N2C(N)=C(C#N)[C@H](c3ccc4[nH]ccc4c3)C3=C2CCCC3=O)cc1
|
C31820745_decoy
|
MK14
|
Decoy
| 0
| -6.30083
| -5.47
| -1.24
| -2.984729
| 176,941
|
C[C@@H](NC(=O)N1CCC[C@@H](CCC(N)=O)C1)c1cccc(Cl)c1
|
C66119119_decoy
|
MK14
|
Decoy
| 0
| -7.19231
| -5.33
| -4.67
| -3.627687
| 190,412
|
C[C@@H](Oc1cccc(/C=C2/SC(=S)N(NC(=O)c3ccc(Br)cc3)C2=O)c1)C(=O)[O-]
|
C16909183_decoy
|
MK14
|
Decoy
| 0
| -7.41781
| -4.97
| -1.95
| -3.551254
| 179,042
|
CCc1ccccc1-n1nc(C(=O)NCCc2c[nH]c3ccccc23)cc1-c1ccc(SC)cc1
|
C44960621_decoy
|
MK14
|
Decoy
| 0
| -7.23695
| -6.34
| -3.86
| -4.313899
| 178,264
|
Nc1c[nH]c(C(=O)N2CCC[C@@H](C(F)(F)F)C2)c1
|
C40306655_decoy
|
WEE1
|
Decoy
| 0
| -5.31963
| -7.44
| -0.06
| -6.033577
| 112,623
|
Cc1ccc(NC(=O)CNC(=O)Cn2cnc3sc4c(c3c2=O)CCCC4)c(Br)c1
|
C02924714_decoy
|
WEE1
|
Decoy
| 0
| -9.2965
| -9.38
| -1.45
| -8.155453
| 112,958
|
Cc1cc(C)c2[nH]c(=O)c([C@@H](c3nnnn3C[C@H]3CCCO3)N3CCN(Cc4ccccc4)CC3)cc2c1
|
C19940341_decoy
|
MK14
|
Decoy
| 0
| -7.727
| -5.81
| -3.26
| -4.213935
| 170,138
|
O=C(COC(=O)C1C[C@H]2CCC[C@@H](C1)C21SCCS1)NNC(=O)c1ccc(Br)cc1
|
C13028199_decoy
|
WEE1
|
Decoy
| 0
| -8.5937
| -9.51
| -3.03
| -7.388429
| 111,828
|
[H]/N=C1C(=C\c2cc(C)n(-c3cccc(C)c3C)c2C)/C(=O)N=C2SC(Cc3ccccc3)=NN2/1
|
C09309775_decoy
|
MK14
|
Decoy
| 0
| -8.83458
| -5.64
| -1.5
| -4.129373
| 181,363
|
CCCC[C@@H]1C[NH+](CC(=O)NCc2cn3cc(C)ccc3n2)Cc2ccccc2O1
|
C11838598_decoy
|
MK14
|
Decoy
| 0
| -6.82759
| -4.29
| -2.62
| -4.129966
| 187,778
|
CCOc1ccccc1[C@H]1[C@H]2[NH+]=c3ccccc3=C2CCN1Cc1ccc(COC)o1
|
C64074471_decoy
|
CXCR4
|
Decoy
| 0
| -8.29868
| -8.19
| -1.36
| -7.760734
| 85,785
|
CNC(=O)c1ccc(CN(C)C(=O)[C@@H](NS(=O)(=O)c2ccc(Br)cc2)C(C)C)cc1
|
C31531832_decoy
|
MK14
|
Decoy
| 0
| -7.33445
| -4.28
| -3.83
| -4.144894
| 180,047
|
COC[C@H](O)C[NH+](Cc1nc2scc(-c3cc(C)ccc3C)c2c(=O)[nH]1)C1CCCCC1
|
C36207111_decoy
|
MK14
|
Decoy
| 0
| -9.62985
| -7.82
| -1.98
| -12.49021
| 189,600
|
Cc1sc2nc(C[NH+]3[C@H](C)CCC[C@H]3C)nc(N)c2c1C
|
C50792788_decoy
|
MK14
|
Decoy
| 0
| -7.91648
| -2.27
| -0.69
| -2.898521
| 158,206
|
Cc1cc(Br)cc(Br)c1OCC(=O)NC(=S)NNC(=O)C1CCCCC1
|
C12572764_decoy
|
MK14
|
Decoy
| 0
| -8.88148
| -5.99
| -2.39
| -4.465953
| 160,755
|
CC[C@@]1(C)Cc2c(c(N3CCOCC3)[nH+]c3sc4c(c23)NC=[NH+][C@@H]4N2CCCC2)CO1
|
C27345074_decoy
|
MK14
|
Decoy
| 0
| -9.08394
| -5.48
| -1.03
| -3.928781
| 162,074
|
CC(=O)c1ccc(NC(=O)NNC(=O)[C@H]2C[C@H]2c2ccc(C(C)(C)C)cc2)cc1
|
C17080407_decoy
|
WEE1
|
Decoy
| 0
| -7.71255
| -9.95
| -3.07
| -7.215922
| 115,414
|
CCc1ccc(C2=N[C@H](c3ccc(Cl)cc3)[NH2+][C@H](c3ccccc3O)C2)cc1
|
C04729461_decoy
|
MK14
|
Decoy
| 0
| -5.93636
| -4.63
| -2.61
| -2.831498
| 167,074
|
CCC[NH2+]C[C@H](O)C[NH+](C)Cc1cc(Br)cs1
|
C42399023_decoy
|
CXCR4
|
Decoy
| 0
| -8.83167
| -5.54
| -2.02
| -8.360937
| 82,998
|
O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1[N+](=O)[O-])c1ccccc1Cl
|
C39612095_decoy
|
MK14
|
Decoy
| 0
| -5.20641
| -6.17
| -3.57
| -3.302729
| 181,201
|
Cc1sc2nc([C@H](C)Sc3nnc(-c4cc5c(s4)CC[C@H](C)C5)o3)[nH]c(=O)c2c1C
|
C13116225_decoy
|
MK14
|
Decoy
| 0
| -8.8296
| -5.74
| -3.17
| -3.831805
| 170,479
|
CC(C)c1cc(C(=O)N/N=C/c2coc3c(Cl)cc(Cl)cc3c2=O)cs1
|
C02743991_decoy
|
MK14
|
Decoy
| 0
| -9.48791
| -6.98
| -4.88
| -5.141346
| 177,031
|
Cc1ccc([C@@H]2N=C(Nc3nc4ccccc4s3)NC3=C2C(=O)CC(C)(C)C3)cc1
|
C17090825_decoy
|
MK14
|
Decoy
| 0
| -7.42245
| -5.79
| -1.25
| -4.608448
| 186,416
|
CCCCOc1ccc(OCCCC)c2c1N[C@@]1([NH2+]2)C(=O)N(C(C)=O)c2ccccc21
|
C04057159_decoy
|
MK14
|
Decoy
| 0
| -6.03863
| -6.54
| -2.46
| -4.600073
| 168,992
|
O=C(CCc1ccc2oc(=O)[nH]c2c1)Nc1ccc(Br)cc1
|
C49682261_decoy
|
MK14
|
Decoy
| 0
| -7.92553
| -4.06
| -1.36
| -3.321635
| 173,699
|
Cc1ccc2c(c1)=[NH+][C@@H](/C(C#N)=C/c1cc(Cl)c(OCc3ccc(C(=O)[O-])cc3)c(Cl)c1)[NH+]=2
|
C39934870_decoy
|
MK14
|
Decoy
| 0
| -8.57117
| -5.46
| -2.83
| -4.463077
| 191,800
|
CCOc1cc2c3c(c1)[C@H](C)CC(C)(C)N3C(=O)/C2=N\c1ccc2c(c1)OCO2
|
C04740384_decoy
|
MK14
|
Decoy
| 0
| -9.3831
| -0.79
| -4.17
| -2.853728
| 193,268
|
COc1cc([C@H]2C(C#N)=C(N)Oc3cc(OC(=O)/C=C/c4ccccc4)ccc32)ccc1OCCC(C)C
|
C38660372_decoy
|
MK14
|
Decoy
| 0
| -6.87982
| -6.82
| -2.1
| -5.344741
| 181,250
|
N#C/C(=C\c1cn(Cc2ccccc2F)c2ccccc12)c1nn(CCO)c(N)c1C#N
|
C09010296_decoy
|
MK14
|
Decoy
| 0
| -9.28173
| -6.75
| -1.62
| -4.858153
| 166,677
|
O=C(NCc1ccc2c(c1)OCO2)[C@@H]1CN(C(=O)c2ccc(C(F)(F)F)c(F)c2)CC12CC[NH2+]CC2
|
C39610146_decoy
|
MK14
|
Decoy
| 0
| -6.49283
| -5.21
| -1.37
| -4.308242
| 163,435
|
NC(=O)[C@@H]1CC(C(=O)Nc2nc3c(s2)CCC3)=NN1c1ccc(F)cc1
|
C30692147_decoy
|
MK14
|
Decoy
| 0
| -8.39589
| -5.38
| -1.16
| -3.879803
| 166,495
|
CC(C)CC1=C[C@@H]([C@@H]2Nn3c(Cc4ccc(Cl)cc4)nnc3S2)N=N1
|
C38587346_decoy
|
MK14
|
Decoy
| 0
| -8.21932
| -5.36
| -0.4
| -3.965843
| 190,899
|
Cc1ccc(S(=O)(=O)N(C)C2CCCCC2)c(N)c1
|
C37055529_decoy
|
MK14
|
Decoy
| 0
| -7.10949
| -4.11
| -2.08
| -3.656918
| 176,488
|
CCCOc1cc(OC)ccc1[C@@H](C[NH3+])[NH+]1C[C@H](C)C[C@@H](C)C1
|
C32077456_decoy
|
CXCR4
|
Decoy
| 0
| -7.76082
| -7.36
| -1.78
| -8.25089
| 82,985
|
Clc1ccc(COc2ccc3ccccc3c2C[NH2+]C2C3CC4CC(C3)CC2C4)c(Cl)c1
|
C22073725_decoy
|
MK14
|
Decoy
| 0
| -6.09541
| -4.94
| -3.8
| -3.948818
| 187,887
|
O=C([O-])[C@@H](Cc1c[nH]c2ccccc12)[NH2+]Cc1cc(Cl)c(OCc2ccccc2)c(Cl)c1
|
C40721347_decoy
|
MK14
|
Decoy
| 0
| -7.99232
| -6.37
| -1.97
| -4.916213
| 178,710
|
CC(C)c1ccc(N[C@H]2CCCN(C(=O)CCc3[nH]nc4c3CCCC4)C2)cc1
|
C12431405_decoy
|
MK14
|
Decoy
| 0
| -8.36197
| -8.31
| -1.4
| -7.675487
| 186,433
|
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