PDBID stringlengths 4 4 | Resolution stringlengths 1 13 | Year int64 1.98k 2.02k | Ligand Name stringlengths 1 7 | Ligand Chain stringclasses 53
values | Ligand Residue Number stringlengths 1 9 | Binding Affinity Measurement stringclasses 4
values | Binding Affinity Sign stringclasses 6
values | Binding Affinity Value float64 0 500M | Binding Affinity Unit stringclasses 6
values | Log Binding Affinity float64 -14 2.97 ⌀ | Binding Affinity Source stringclasses 3
values | Binding Affinity Annotation stringlengths 6 72 | Protein UniProtID stringlengths 6 55 ⌀ | Protein UniProtName stringlengths 2 575 ⌀ | Ligand SMILES stringlengths 4 352 | Ligand MW float64 44 1.82k | Ligand LogP float64 -23.01 13.7 | Ligand TPSA float64 0 786 | Ligand NumRotBond int64 0 59 | Ligand NumHeavyAtoms int64 3 120 | Ligand NumHDon int64 0 30 | Ligand NumHAcc int64 0 56 | Ligand QED float64 0.01 0.95 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
6dyu | 1.6 | 2,019 | OS2 | B | 309 | kd | = | 0.055 | nM | -10.259637 | MOAD | Kd=0.055nM | Q9ZMY2 | 5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase | C#CCSC[C@H]1C[N@@H+](Cc2c[nH]c3c(N)ncnc23)C[C@@H]1O | 318.426 | -0.7179 | 92.26 | 5 | 22 | 4 | 5 | 0.431409 |
6dyv | 1.62 | 2,019 | OS3 | A | 306 | kd | = | 0.026 | nM | -10.585027 | MOAD | Kd=0.026nM | Q9ZMY2,Q9ZMY2 | 5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase,5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase | C#CCCCSC[C@H]1C[N@@H+](Cc2c[nH]c3c(N)ncnc23)C[C@@H]1O | 346.48 | 0.0623 | 92.26 | 7 | 24 | 4 | 5 | 0.420375 |
6dyv | 1.62 | 2,019 | OS3 | B | 305 | kd | = | 0.026 | nM | -10.585027 | MOAD | Kd=0.026nM | Q9ZMY2 | 5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase | C#CCCCSC[C@H]1C[N@@H+](Cc2c[nH]c3c(N)ncnc23)C[C@@H]1O | 346.48 | 0.0623 | 92.26 | 7 | 24 | 4 | 5 | 0.420375 |
6dyw | 1.45 | 2,019 | OS5 | A | 308 | kd | = | 0.036 | nM | -10.443697 | MOAD | Kd=0.036nM | Q9ZMY2,Q9ZMY2 | 5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase,5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase | Nc1ncnc2c(C[N@@H+]3C[C@H](CSCCCc4cn(Cc5ccccc5)nn4)[C@@H](O)C3)c[nH]c12 | 479.634 | 0.9215 | 122.97 | 10 | 34 | 4 | 8 | 0.249519 |
6dyw | 1.45 | 2,019 | OS5 | B | 307 | kd | = | 0.036 | nM | -10.443697 | MOAD | Kd=0.036nM | Q9ZMY2 | 5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase | Nc1ncnc2c(C[N@@H+]3C[C@H](CSCCCc4cn(Cc5ccccc5)nn4)[C@@H](O)C3)c[nH]c12 | 479.634 | 0.9215 | 122.97 | 10 | 34 | 4 | 8 | 0.249519 |
6dyy | 1.61 | 2,019 | OS6 | A | 303 | kd | = | 0.028 | nM | -10.552842 | MOAD | Kd=0.028nM | Q9ZMY2,Q9ZMY2 | 5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase,5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase | CCCCn1cc(CCCSC[C@H]2C[N@@H+](Cc3c[nH]c4c(N)ncnc34)C[C@@H]2O)nn1 | 445.617 | 0.6733 | 122.97 | 11 | 31 | 4 | 8 | 0.320012 |
6dyy | 1.61 | 2,019 | OS6 | B | 305 | kd | = | 0.028 | nM | -10.552842 | MOAD | Kd=0.028nM | Q9ZMY2,Q9ZMY2,Q9ZMY2 | 5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase,5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase,5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase | CCCCn1cc(CCCSC[C@H]2C[N@@H+](Cc3c[nH]c4c(N)ncnc34)C[C@@H]2O)nn1 | 445.617 | 0.6733 | 122.97 | 11 | 31 | 4 | 8 | 0.320012 |
6dyy | 1.61 | 2,019 | OS6 | C | 303 | kd | = | 0.028 | nM | -10.552842 | MOAD | Kd=0.028nM | Q9ZMY2 | 5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase | CCCCn1cc(CCCSC[C@H]2C[N@@H+](Cc3c[nH]c4c(N)ncnc34)C[C@@H]2O)nn1 | 445.617 | 0.6733 | 122.97 | 11 | 31 | 4 | 8 | 0.320012 |
6dyy | 1.61 | 2,019 | OS6 | D | 302 | kd | = | 0.028 | nM | -10.552842 | MOAD | Kd=0.028nM | Q9ZMY2,Q9ZMY2 | 5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase,5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase | CCCCn1cc(CCCSC[C@H]2C[N@@H+](Cc3c[nH]c4c(N)ncnc34)C[C@@H]2O)nn1 | 445.617 | 0.6733 | 122.97 | 11 | 31 | 4 | 8 | 0.320012 |
6dyz | 1.62 | 2,019 | OS2 | A | 307 | kd | = | 0.63 | nM | -9.200659 | MOAD | Kd=0.63nM | Q13126 | S-methyl-5'-thioadenosine phosphorylase | C#CCSC[C@H]1C[N@@H+](Cc2c[nH]c3c(N)ncnc23)C[C@@H]1O | 318.426 | -0.7179 | 92.26 | 5 | 22 | 4 | 5 | 0.431409 |
6dz0 | 1.62 | 2,019 | OS3 | A | 307 | kd | = | 0.94 | nM | -9.026872 | MOAD | Kd=0.94nM | Q13126 | S-methyl-5'-thioadenosine phosphorylase | C#CCCCSC[C@H]1C[N@@H+](Cc2c[nH]c3c(N)ncnc23)C[C@@H]1O | 346.48 | 0.0623 | 92.26 | 7 | 24 | 4 | 5 | 0.420375 |
6dz2 | 1.99 | 2,019 | OS5 | A | 307 | kd | = | 1.4 | nM | -8.853872 | MOAD | Kd=1.4nM | Q13126,Q13126 | S-methyl-5'-thioadenosine phosphorylase,S-methyl-5'-thioadenosine phosphorylase | Nc1ncnc2c(C[N@@H+]3C[C@H](CSCCCc4cn(Cc5ccccc5)nn4)[C@@H](O)C3)c[nH]c12 | 479.634 | 0.9215 | 122.97 | 10 | 34 | 4 | 8 | 0.249519 |
6dz2 | 1.99 | 2,019 | OS5 | B | 303 | kd | = | 1.4 | nM | -8.853872 | MOAD | Kd=1.4nM | Q13126,Q13126 | S-methyl-5'-thioadenosine phosphorylase,S-methyl-5'-thioadenosine phosphorylase | Nc1ncnc2c(C[N@@H+]3C[C@H](CSCCCc4cn(Cc5ccccc5)nn4)[C@@H](O)C3)c[nH]c12 | 479.634 | 0.9215 | 122.97 | 10 | 34 | 4 | 8 | 0.249519 |
6dz2 | 1.99 | 2,019 | OS5 | C | 308 | kd | = | 1.4 | nM | -8.853872 | MOAD | Kd=1.4nM | Q13126,Q13126 | S-methyl-5'-thioadenosine phosphorylase,S-methyl-5'-thioadenosine phosphorylase | Nc1ncnc2c(C[N@@H+]3C[C@H](CSCCCc4cn(Cc5ccccc5)nn4)[C@@H](O)C3)c[nH]c12 | 479.634 | 0.9215 | 122.97 | 10 | 34 | 4 | 8 | 0.249519 |
6dz3 | 1.91 | 2,019 | OS6 | A | 306 | kd | = | 1.3 | nM | -8.886057 | MOAD | Kd=1.3nM | Q13126,Q13126 | S-methyl-5'-thioadenosine phosphorylase,S-methyl-5'-thioadenosine phosphorylase | CCCCn1cc(CCCSC[C@H]2C[N@@H+](Cc3c[nH]c4c(N)ncnc34)C[C@@H]2O)nn1 | 445.617 | 0.6733 | 122.97 | 11 | 31 | 4 | 8 | 0.320012 |
6dz3 | 1.91 | 2,019 | OS6 | B | 303 | kd | = | 1.3 | nM | -8.886057 | MOAD | Kd=1.3nM | Q13126,Q13126 | S-methyl-5'-thioadenosine phosphorylase,S-methyl-5'-thioadenosine phosphorylase | CCCCn1cc(CCCSC[C@H]2C[N@@H+](Cc3c[nH]c4c(N)ncnc34)C[C@@H]2O)nn1 | 445.617 | 0.6733 | 122.97 | 11 | 31 | 4 | 8 | 0.320012 |
6dz3 | 1.91 | 2,019 | OS6 | C | 307 | kd | = | 1.3 | nM | -8.886057 | MOAD | Kd=1.3nM | Q13126,Q13126 | S-methyl-5'-thioadenosine phosphorylase,S-methyl-5'-thioadenosine phosphorylase | CCCCn1cc(CCCSC[C@H]2C[N@@H+](Cc3c[nH]c4c(N)ncnc34)C[C@@H]2O)nn1 | 445.617 | 0.6733 | 122.97 | 11 | 31 | 4 | 8 | 0.320012 |
6dzq | 2.25 | 2,018 | HJP | A | 203 | ic50 | = | 0.043 | uM | -7.366532 | MOAD | ic50=0.043uM | C3W5S0 | Polymerase acidic protein | Cc1cc(=O)c(O)c(C(=O)[O-])o1 | 169.112 | -0.98268 | 90.57 | 1 | 12 | 1 | 5 | 0.582824 |
6dzw | NMR | 2,019 | 8PR | A | 701 | kd | = | 0.13 | nM | -9.886057 | BindingDB | Ki=0.42nM,Kd=0.130000nM,IC50=0.200000nM | P31645 | Sodium-dependent serotonin transporter | Fc1ccc([C@@H]2CC[NH2+]C[C@H]2COc2ccc3c(c2)OCO3)cc1 | 330.379 | 2.3003 | 44.3 | 4 | 24 | 1 | 3 | 0.935494 |
6dzx | 1.678 | 2,019 | MED | A | 1001 | kd | = | 3.5 | uM | -5.455932 | MOAD | Kd=3.5uM | C6S9R8 | Lipoprotein | CSCC[C@@H]([NH3+])C(=O)[O-] | 149.215 | -1.9001 | 67.77 | 4 | 9 | 1 | 3 | 0.507422 |
6dzx | 1.678 | 2,019 | MED | B | 1001 | kd | = | 3.5 | uM | -5.455932 | MOAD | Kd=3.5uM | C6S9R8 | Lipoprotein | CSCC[C@@H]([NH3+])C(=O)[O-] | 149.215 | -1.9001 | 67.77 | 4 | 9 | 1 | 3 | 0.507422 |
6dzx | 1.678 | 2,019 | MED | C | 1001 | kd | = | 3.5 | uM | -5.455932 | MOAD | Kd=3.5uM | C6S9R8 | Lipoprotein | CSCC[C@@H]([NH3+])C(=O)[O-] | 149.215 | -1.9001 | 67.77 | 4 | 9 | 1 | 3 | 0.507422 |
6dzx | 1.678 | 2,019 | MED | D | 1001 | kd | = | 3.5 | uM | -5.455932 | MOAD | Kd=3.5uM | C6S9R8 | Lipoprotein | CSCC[C@@H]([NH3+])C(=O)[O-] | 149.215 | -1.9001 | 67.77 | 4 | 9 | 1 | 3 | 0.507422 |
6dzx | 1.678 | 2,019 | MED | E | 1001 | kd | = | 3.5 | uM | -5.455932 | MOAD | Kd=3.5uM | C6S9R8 | Lipoprotein | CSCC[C@@H]([NH3+])C(=O)[O-] | 149.215 | -1.9001 | 67.77 | 4 | 9 | 1 | 3 | 0.507422 |
6dzx | 1.678 | 2,019 | MED | F | 1001 | kd | = | 3.5 | uM | -5.455932 | MOAD | Kd=3.5uM | C6S9R8 | Lipoprotein | CSCC[C@@H]([NH3+])C(=O)[O-] | 149.215 | -1.9001 | 67.77 | 4 | 9 | 1 | 3 | 0.507422 |
6e0e | 2.7 | 2,019 | HKM | A | 502 | ec50 | = | 2,359 | nM | -5.627272 | BindingDB | EC50=2359nM | P35557 | Glucokinase | Cc1csc(Nc2ncccc2Oc2ccccc2C#N)n1 | 308.366 | 4.2541 | 70.83 | 4 | 22 | 1 | 6 | 0.779662 |
6e0i | 1.9 | 2,019 | HKG | A | 503 | ec50 | = | 362 | nM | -6.441291 | BindingDB | EC50=362nM | P35557 | Glucokinase | CC(=O)N1CCC(c2nsc(Nc3ncc(Sc4ccccn4)cc3Oc3cccnc3C)n2)CC1 | 519.656 | 5.44452 | 106.02 | 7 | 36 | 1 | 10 | 0.341274 |
6e0q | 2.35 | 2,018 | HKD | A | 203 | ic50 | = | 8 | nM | -8.09691 | MOAD | ic50=8.0nM | C3W5S0 | Polymerase acidic protein | Cc1cc(O)c(=O)c(O)cc1C(=O)[O-] | 195.15 | -0.87008 | 97.66 | 1 | 14 | 2 | 5 | 0.606573 |
6e0r | 2.303 | 2,019 | HKJ | A | 1500 | ic50 | = | 20 | nM | -7.69897 | MOAD | ic50=20.0nM | Q9UM73 | ALK tyrosine kinase receptor | Cc1cc(-n2cc(S(=O)(=O)C3COC3)c3ccc(N[C@@H](C)c4ccc(F)cn4)nc32)n[nH]1 | 456.503 | 2.93672 | 114.79 | 6 | 32 | 2 | 8 | 0.458381 |
6e1a | 3.1 | 2,019 | HL7 | A | 701 | kd | = | 1,400 | nM | -5.853872 | BindingDB | Ki=<1.000000nM,IC50=5.0nM,Kd=1400nM | O00255 | Menin | CNC(=O)O[C@H]1CCC[C@@H]1[C@]1([C@H]2CC[N@H+](CC3CN(c4ccc(S(=O)(=O)c5ccncc5)cc4)C3)CC2)C[N@H+](C)Cc2ccccc21 | 659.897 | 2.1365 | 97.48 | 8 | 47 | 3 | 6 | 0.343266 |
6e1y | 1.219 | 2,019 | HLM | A | 401 | kd | = | 22 | nM | -7.657577 | MOAD | Kd=22.0nM | P61964 | WD repeat-containing protein 5 | C[C@H](NC(=O)c1cccc(CNC2=[NH+]CCN2)c1)c1cccc(Cl)c1 | 357.865 | 0.9604 | 67.13 | 5 | 25 | 4 | 3 | 0.64417 |
6e1y | 1.219 | 2,019 | HLM | B | 401 | kd | = | 22 | nM | -7.657577 | MOAD | Kd=22.0nM | P61964,P61964 | WD repeat-containing protein 5,WD repeat-containing protein 5 | C[C@H](NC(=O)c1cccc(CNC2=[NH+]CCN2)c1)c1cccc(Cl)c1 | 357.865 | 0.9604 | 67.13 | 5 | 25 | 4 | 3 | 0.64417 |
6e1z | 1.1 | 2,019 | HLP | A | 401 | kd | = | 150,000 | nM | -3.823909 | MOAD | Kd=150000.0nM | P61964 | WD repeat-containing protein 5 | O=C([O-])c1ccc(Cn2ccnc2)o1 | 191.166 | -0.1121 | 71.09 | 3 | 14 | 0 | 5 | 0.678063 |
6e1z | 1.1 | 2,019 | HLP | B | 401 | kd | = | 150,000 | nM | -3.823909 | MOAD | Kd=150000.0nM | P61964 | WD repeat-containing protein 5 | O=C([O-])c1ccc(Cn2ccnc2)o1 | 191.166 | -0.1121 | 71.09 | 3 | 14 | 0 | 5 | 0.678063 |
6e22 | 1.6 | 2,019 | HLS | A | 401 | kd | = | 1.3 | nM | -8.886057 | MOAD | Kd=1.3nM | P61964,P61964 | WD repeat-containing protein 5,WD repeat-containing protein 5 | COc1cc(CNC(=O)c2ccc(F)c(CNC3=[NH+]CCN3)c2)cc(OC)c1 | 387.435 | -0.0977 | 85.59 | 7 | 28 | 4 | 5 | 0.533389 |
6e22 | 1.6 | 2,019 | HLS | B | 401 | kd | = | 1.3 | nM | -8.886057 | MOAD | Kd=1.3nM | P61964,P61964 | WD repeat-containing protein 5,WD repeat-containing protein 5 | COc1cc(CNC(=O)c2ccc(F)c(CNC3=[NH+]CCN3)c2)cc(OC)c1 | 387.435 | -0.0977 | 85.59 | 7 | 28 | 4 | 5 | 0.533389 |
6e23 | 1.66 | 2,019 | HLJ | A | 401 | kd | = | 0.1 | nM | -10 | MOAD | Kd=0.1nM | P61964,P61964 | WD repeat-containing protein 5,WD repeat-containing protein 5 | Cc1nc(F)ccc1-c1cc(Cn2ccn(C)c2=N)cc(C(=O)NCc2ccc(Cl)c(Cl)c2)c1 | 498.389 | 5.10069 | 75.7 | 6 | 34 | 2 | 5 | 0.363225 |
6e23 | 1.66 | 2,019 | HLJ | B | 401 | kd | = | 0.1 | nM | -10 | MOAD | Kd=0.1nM | P61964 | WD repeat-containing protein 5 | Cc1nc(F)ccc1-c1cc(Cn2ccn(C)c2=N)cc(C(=O)NCc2ccc(Cl)c(Cl)c2)c1 | 498.389 | 5.10069 | 75.7 | 6 | 34 | 2 | 5 | 0.363225 |
6e2m | 2.253 | 2,018 | KK7 | A | 1001 | ic50 | = | 2,200 | nM | -5.657577 | MOAD | ic50=2200.0nM | Q99683,Q99683 | Mitogen-activated protein kinase kinase kinase 5,Mitogen-activated protein kinase kinase kinase 5 | Cn1cnnc1-c1cccc(NC(=O)c2ccccn2)c1 | 279.303 | 2.1294 | 72.7 | 3 | 21 | 1 | 5 | 0.796785 |
6e2m | 2.253 | 2,018 | KK7 | B | 1001 | ic50 | = | 2,200 | nM | -5.657577 | MOAD | ic50=2200.0nM | Q99683,Q99683 | Mitogen-activated protein kinase kinase kinase 5,Mitogen-activated protein kinase kinase kinase 5 | Cn1cnnc1-c1cccc(NC(=O)c2ccccn2)c1 | 279.303 | 2.1294 | 72.7 | 3 | 21 | 1 | 5 | 0.796785 |
6e2n | 2.098 | 2,018 | KK8 | A | 1001 | ic50 | = | 12.5 | nM | -7.90309 | MOAD | ic50=12.5nM | Q99683,Q99683 | Mitogen-activated protein kinase kinase kinase 5,Mitogen-activated protein kinase kinase kinase 5 | O=C(Nc1cccc(-c2nncn2C2CC2)c1)c1cc(-c2cccnc2)ccn1 | 382.427 | 3.9893 | 85.59 | 5 | 29 | 1 | 6 | 0.564025 |
6e2n | 2.098 | 2,018 | KK8 | B | 1001 | ic50 | = | 12.5 | nM | -7.90309 | MOAD | ic50=12.5nM | Q99683,Q99683 | Mitogen-activated protein kinase kinase kinase 5,Mitogen-activated protein kinase kinase kinase 5 | O=C(Nc1cccc(-c2nncn2C2CC2)c1)c1cc(-c2cccnc2)ccn1 | 382.427 | 3.9893 | 85.59 | 5 | 29 | 1 | 6 | 0.564025 |
6e2o | 2.389 | 2,018 | S0L | A | 1001 | kd | = | 2.9 | nM | -8.537602 | MOAD | Kd=2.9nM | Q99683,Q99683 | Mitogen-activated protein kinase kinase kinase 5,Mitogen-activated protein kinase kinase kinase 5 | O=C(Nc1cccc(-c2nncn2C2CC2)c1)c1cc(-n2cnc(C3CC3)c2)ccn1 | 411.469 | 3.9904 | 90.52 | 6 | 31 | 1 | 7 | 0.518045 |
6e2o | 2.389 | 2,018 | S0L | B | 1001 | kd | = | 2.9 | nM | -8.537602 | MOAD | Kd=2.9nM | Q99683,Q99683 | Mitogen-activated protein kinase kinase kinase 5,Mitogen-activated protein kinase kinase kinase 5 | O=C(Nc1cccc(-c2nncn2C2CC2)c1)c1cc(-n2cnc(C3CC3)c2)ccn1 | 411.469 | 3.9904 | 90.52 | 6 | 31 | 1 | 7 | 0.518045 |
6e3g | 2.1 | 2,019 | HOJ | A | 602 | ic50 | = | 44 | nM | -7.356547 | MOAD | ic50=44.0nM | P51449 | Nuclear receptor ROR-gamma | COc1ccc2c(n1)CCN(C(C)=O)[C@H]2C(=O)Nc1ccc(OCc2ccccc2OC)cc1 | 461.518 | 3.7622 | 89.99 | 7 | 34 | 1 | 6 | 0.576292 |
6e3g | 2.1 | 2,019 | HOJ | B | 602 | ic50 | = | 44 | nM | -7.356547 | MOAD | ic50=44.0nM | P51449 | Nuclear receptor ROR-gamma | COc1ccc2c(n1)CCN(C(C)=O)[C@H]2C(=O)Nc1ccc(OCc2ccccc2OC)cc1 | 461.518 | 3.7622 | 89.99 | 7 | 34 | 1 | 6 | 0.576292 |
6e4a | 1.26 | 2,018 | HRY | A | 201 | kd | = | 44 | nM | -7.356547 | MOAD | Kd=44.0nM | O60885 | Bromodomain-containing protein 4 | Cn1cc(-c2ccc3nc(N4CC[NH+](CC[NH+](C)C)CC4)nc(NCc4cccc(Cl)c4)c3c2)ccc1=O | 534.108 | 1.1104 | 71.93 | 8 | 38 | 3 | 6 | 0.316451 |
6e4a | 1.26 | 2,018 | HRY | B | 201 | kd | = | 44 | nM | -7.356547 | MOAD | Kd=44.0nM | O60885 | Bromodomain-containing protein 4 | Cn1cc(-c2ccc3nc(N4CC[NH+](CC[NH+](C)C)CC4)nc(NCc4cccc(Cl)c4)c3c2)ccc1=O | 534.108 | 1.1104 | 71.93 | 8 | 38 | 3 | 6 | 0.316451 |
6e4f | 1.15 | 2,018 | HRA | A | 701 | ic50 | = | 0.85 | nM | -9.070581 | MOAD | ic50=0.85nM | Q06187 | Tyrosine-protein kinase BTK | O=C(c1ccc(Oc2ccccc2)cc1Cl)c1c[nH]c2ncnc(N[C@@H]3CC[C@@H](CO)OC3)c12 | 478.936 | 4.5864 | 109.36 | 7 | 34 | 3 | 7 | 0.333213 |
6e5l | 1.17 | 2,019 | HVD | A | 201 | ki | = | 76.3 | nM | -7.117475 | MOAD | Ki=76.3nM | P09455 | Retinol-binding protein 1 | C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(O)cc1CCCCC | 314.469 | 5.8465 | 40.46 | 6 | 23 | 2 | 2 | 0.510775 |
6e5t | 1.55 | 2,019 | HVJ | A | 201 | ki | = | 236.3 | nM | -6.626536 | MOAD | Ki=236.3nM | P09455 | Retinol-binding protein 1 | C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(C)cc(O)cc1O | 258.361 | 4.42222 | 40.46 | 2 | 19 | 2 | 2 | 0.770705 |
6e5v | 2.95 | 2,018 | HVG | A | 601 | ec50 | = | 31 | nM | -7.508638 | BindingDB | EC50=31nM | O00222 | Metabotropic glutamate receptor 8 | [NH3+][C@H](C(=O)[O-])c1ccc(C(=O)[O-])c(C(=O)[O-])c1 | 237.167 | -4.5535 | 148.03 | 4 | 17 | 1 | 6 | 0.556908 |
6e5v | 2.95 | 2,018 | HVG | B | 601 | ec50 | = | 31 | nM | -7.508638 | BindingDB | EC50=31nM | O00222 | Metabotropic glutamate receptor 8 | [NH3+][C@H](C(=O)[O-])c1ccc(C(=O)[O-])c(C(=O)[O-])c1 | 237.167 | -4.5535 | 148.03 | 4 | 17 | 1 | 6 | 0.556908 |
6e6j | 2.44 | 2,019 | HWV | A | 501 | ki | = | 4.6 | nM | -8.337242 | BindingDB | Ki=4.6nM | P25440,P25440,P25440 | Bromodomain-containing protein 2,Bromodomain-containing protein 2,Bromodomain-containing protein 2 | CCNC(=O)c1cc2c(-c3cc(C(C)(C)O)ccc3Oc3c(C)cc(F)cc3C)cn(C)c(=O)c2[nH]1 | 491.563 | 5.05894 | 96.35 | 6 | 36 | 3 | 5 | 0.351343 |
6e6j | 2.44 | 2,019 | HWV | B | 501 | ki | = | 4.6 | nM | -8.337242 | BindingDB | Ki=4.6nM | P25440,P25440 | Bromodomain-containing protein 2,Bromodomain-containing protein 2 | CCNC(=O)c1cc2c(-c3cc(C(C)(C)O)ccc3Oc3c(C)cc(F)cc3C)cn(C)c(=O)c2[nH]1 | 491.563 | 5.05894 | 96.35 | 6 | 36 | 3 | 5 | 0.351343 |
6e6j | 2.44 | 2,019 | HWV | C | 501 | ki | = | 4.6 | nM | -8.337242 | BindingDB | Ki=4.6nM | P25440,P25440 | Bromodomain-containing protein 2,Bromodomain-containing protein 2 | CCNC(=O)c1cc2c(-c3cc(C(C)(C)O)ccc3Oc3c(C)cc(F)cc3C)cn(C)c(=O)c2[nH]1 | 491.563 | 5.05894 | 96.35 | 6 | 36 | 3 | 5 | 0.351343 |
6e6j | 2.44 | 2,019 | HWV | D | 501 | ki | = | 4.6 | nM | -8.337242 | BindingDB | Ki=4.6nM | P25440,P25440,P25440 | Bromodomain-containing protein 2,Bromodomain-containing protein 2,Bromodomain-containing protein 2 | CCNC(=O)c1cc2c(-c3cc(C(C)(C)O)ccc3Oc3c(C)cc(F)cc3C)cn(C)c(=O)c2[nH]1 | 491.563 | 5.05894 | 96.35 | 6 | 36 | 3 | 5 | 0.351343 |
6e6j | 2.44 | 2,019 | HWV | E | 501 | ki | = | 4.6 | nM | -8.337242 | BindingDB | Ki=4.6nM | P25440,P25440 | Bromodomain-containing protein 2,Bromodomain-containing protein 2 | CCNC(=O)c1cc2c(-c3cc(C(C)(C)O)ccc3Oc3c(C)cc(F)cc3C)cn(C)c(=O)c2[nH]1 | 491.563 | 5.05894 | 96.35 | 6 | 36 | 3 | 5 | 0.351343 |
6e6j | 2.44 | 2,019 | HWV | F | 501 | ki | = | 4.6 | nM | -8.337242 | BindingDB | Ki=4.6nM | P25440,P25440,P25440 | Bromodomain-containing protein 2,Bromodomain-containing protein 2,Bromodomain-containing protein 2 | CCNC(=O)c1cc2c(-c3cc(C(C)(C)O)ccc3Oc3c(C)cc(F)cc3C)cn(C)c(=O)c2[nH]1 | 491.563 | 5.05894 | 96.35 | 6 | 36 | 3 | 5 | 0.351343 |
6e6m | 1.55 | 2,019 | 8CB | A | 201 | ki | = | 1,662 | nM | -5.779369 | MOAD | Ki=1662.0nM | P09455,P09455 | Retinol-binding protein 1,Retinol-binding protein 1 | C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(C)cc1O | 258.361 | 4.42222 | 40.46 | 2 | 19 | 2 | 2 | 0.770705 |
6e6m | 1.55 | 2,019 | 8CB | B | 201 | ki | = | 1,662 | nM | -5.779369 | MOAD | Ki=1662.0nM | P09455,P09455 | Retinol-binding protein 1,Retinol-binding protein 1 | C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(C)cc1O | 258.361 | 4.42222 | 40.46 | 2 | 19 | 2 | 2 | 0.770705 |
6e6m | 1.55 | 2,019 | 8CB | C | 201 | ki | = | 1,662 | nM | -5.779369 | MOAD | Ki=1662.0nM | P09455 | Retinol-binding protein 1 | C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(C)cc1O | 258.361 | 4.42222 | 40.46 | 2 | 19 | 2 | 2 | 0.770705 |
6e6z | 1.75 | 2,019 | 3MI | A | 201 | kd | = | 274 | nM | -6.562249 | BindingDB | IC50=3100nM,Kd=274nM | P02766,P02766 | Transthyretin,Transthyretin | O=C([O-])c1ccc2nc(-c3cc(Cl)cc(Cl)c3)oc2c1 | 307.112 | 3.1651 | 66.16 | 2 | 20 | 0 | 4 | 0.729121 |
6e6z | 1.75 | 2,019 | 3MI | B | 201 | kd | = | 274 | nM | -6.562249 | BindingDB | IC50=3100nM,Kd=274nM | P02766,P02766 | Transthyretin,Transthyretin | O=C([O-])c1ccc2nc(-c3cc(Cl)cc(Cl)c3)oc2c1 | 307.112 | 3.1651 | 66.16 | 2 | 20 | 0 | 4 | 0.729121 |
6e70 | 1.992 | 2,019 | 1FL | A | 201 | kd | = | 407 | nM | -6.390406 | BindingDB | IC50=12000nM,Kd=407nM,EC50=5600nM | P02766,P02766 | Transthyretin,Transthyretin | O=C([O-])c1cc(-c2ccc(F)cc2F)ccc1O | 249.192 | 1.7009 | 60.36 | 2 | 18 | 1 | 3 | 0.880718 |
6e70 | 1.992 | 2,019 | 1FL | B | 201 | kd | = | 407 | nM | -6.390406 | BindingDB | IC50=12000nM,Kd=407nM,EC50=5600nM | P02766,P02766 | Transthyretin,Transthyretin | O=C([O-])c1cc(-c2ccc(F)cc2F)ccc1O | 249.192 | 1.7009 | 60.36 | 2 | 18 | 1 | 3 | 0.880718 |
6e72 | 1.45 | 2,019 | 3MI | A | 201 | kd | = | 274 | nM | -6.562249 | BindingDB | IC50=3100nM,Kd=274nM | P02766,P02766 | Transthyretin,Transthyretin | O=C([O-])c1ccc2nc(-c3cc(Cl)cc(Cl)c3)oc2c1 | 307.112 | 3.1651 | 66.16 | 2 | 20 | 0 | 4 | 0.729121 |
6e72 | 1.45 | 2,019 | 3MI | B | 201 | kd | = | 274 | nM | -6.562249 | BindingDB | IC50=3100nM,Kd=274nM | P02766,P02766 | Transthyretin,Transthyretin | O=C([O-])c1ccc2nc(-c3cc(Cl)cc(Cl)c3)oc2c1 | 307.112 | 3.1651 | 66.16 | 2 | 20 | 0 | 4 | 0.729121 |
6e73 | 1.797 | 2,019 | 1FL | A | 201 | kd | = | 407 | nM | -6.390406 | BindingDB | IC50=12000nM,Kd=407nM,EC50=5600nM | P02766,P02766 | Transthyretin,Transthyretin | O=C([O-])c1cc(-c2ccc(F)cc2F)ccc1O | 249.192 | 1.7009 | 60.36 | 2 | 18 | 1 | 3 | 0.880718 |
6e73 | 1.797 | 2,019 | 1FL | B | 201 | kd | = | 407 | nM | -6.390406 | BindingDB | IC50=12000nM,Kd=407nM,EC50=5600nM | P02766,P02766 | Transthyretin,Transthyretin | O=C([O-])c1cc(-c2ccc(F)cc2F)ccc1O | 249.192 | 1.7009 | 60.36 | 2 | 18 | 1 | 3 | 0.880718 |
6e74 | 1.6 | 2,019 | 3MI | A | 201 | kd | = | 274 | nM | -6.562249 | BindingDB | IC50=3100nM,Kd=274nM | P02766,P02766 | Transthyretin,Transthyretin | O=C([O-])c1ccc2nc(-c3cc(Cl)cc(Cl)c3)oc2c1 | 307.112 | 3.1651 | 66.16 | 2 | 20 | 0 | 4 | 0.729121 |
6e74 | 1.6 | 2,019 | 3MI | B | 201 | kd | = | 274 | nM | -6.562249 | BindingDB | IC50=3100nM,Kd=274nM | P02766,P02766 | Transthyretin,Transthyretin | O=C([O-])c1ccc2nc(-c3cc(Cl)cc(Cl)c3)oc2c1 | 307.112 | 3.1651 | 66.16 | 2 | 20 | 0 | 4 | 0.729121 |
6e77 | 1.6 | 2,019 | 3MI | A | 201 | kd | = | 274 | nM | -6.562249 | BindingDB | IC50=3100nM,Kd=274nM | P02766,P02766 | Transthyretin,Transthyretin | O=C([O-])c1ccc2nc(-c3cc(Cl)cc(Cl)c3)oc2c1 | 307.112 | 3.1651 | 66.16 | 2 | 20 | 0 | 4 | 0.729121 |
6e77 | 1.6 | 2,019 | 3MI | B | 201 | kd | = | 274 | nM | -6.562249 | BindingDB | IC50=3100nM,Kd=274nM | P02766,P02766 | Transthyretin,Transthyretin | O=C([O-])c1ccc2nc(-c3cc(Cl)cc(Cl)c3)oc2c1 | 307.112 | 3.1651 | 66.16 | 2 | 20 | 0 | 4 | 0.729121 |
6e78 | 1.499 | 2,019 | 1FL | A | 201 | kd | = | 407 | nM | -6.390406 | BindingDB | IC50=12000nM,Kd=407nM,EC50=5600nM | P02766,P02766 | Transthyretin,Transthyretin | O=C([O-])c1cc(-c2ccc(F)cc2F)ccc1O | 249.192 | 1.7009 | 60.36 | 2 | 18 | 1 | 3 | 0.880718 |
6e78 | 1.499 | 2,019 | 1FL | B | 201 | kd | = | 407 | nM | -6.390406 | BindingDB | IC50=12000nM,Kd=407nM,EC50=5600nM | P02766,P02766 | Transthyretin,Transthyretin | O=C([O-])c1cc(-c2ccc(F)cc2F)ccc1O | 249.192 | 1.7009 | 60.36 | 2 | 18 | 1 | 3 | 0.880718 |
6e7j | 1.3 | 2,018 | HWY | A | 201 | ki | = | 0.33 | nM | -9.481486 | MOAD | Ki=0.33nM | P04585,P04585 | Protease,Protease | COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2C[C@H]3OC(=O)N(c4ccccc4)[C@H]3C2)cc1 | 651.782 | 4.5967 | 134.71 | 13 | 46 | 2 | 8 | 0.274091 |
6e8x | 1.6 | 2,019 | J0A | A | 302 | ki | = | 0.07 | uM | -7.154902 | MOAD | Ki=0.07uM | P00918 | Carbonic anhydrase 2 | COc1cc2c3c(ccc2cc1OS(N)(=O)=O)[C@@H]1CC[C@H](OS(N)(=O)=O)[C@@]1(C)C=C3 | 454.526 | 1.9299 | 148.01 | 5 | 30 | 2 | 7 | 0.701056 |
6e8z | 2.1 | 2,019 | NAD | A | 401 | kd | = | 7 | uM | -5.154902 | MOAD | Kd=7.0uM | P21695,P21695 | Glycerol-3-phosphate dehydrogenase [NAD(+)], cytoplasmic,Glycerol-3-phosphate dehydrogenase [NAD(+)], cytoplasmic | NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 | 662.422 | -4.2799 | 323.92 | 11 | 44 | 6 | 19 | 0.083532 |
6e8z | 2.1 | 2,019 | NAD | B | 401 | kd | = | 7 | uM | -5.154902 | MOAD | Kd=7.0uM | P21695,P21695 | Glycerol-3-phosphate dehydrogenase [NAD(+)], cytoplasmic,Glycerol-3-phosphate dehydrogenase [NAD(+)], cytoplasmic | NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 | 662.422 | -4.2799 | 323.92 | 11 | 44 | 6 | 19 | 0.083532 |
6e91 | 1.8 | 2,019 | J04 | A | 302 | ki | = | 0.08 | uM | -7.09691 | MOAD | Ki=0.08uM | P00918 | Carbonic anhydrase 2 | COc1cc2c[n+](Cc3cc(OC)c(OC)c(OC)c3)ccc2cc1OS(N)(=O)=O | 435.478 | 1.7923 | 110.19 | 8 | 30 | 1 | 7 | 0.537266 |
6e92 | 1.772 | 2,019 | HZY | A | 302 | ki | = | 0.002 | uM | -8.69897 | MOAD | Ki=0.002uM | P00918 | Carbonic anhydrase 2 | COc1cc(C[n+]2ccc3cc(OS(N)(=O)=O)ccc3c2)cc(OC)c1OC | 405.452 | 1.7837 | 100.96 | 7 | 28 | 1 | 6 | 0.601597 |
6e99 | 1.88 | 2,018 | J0G | A | 601 | ic50 | = | 1 | uM | -6 | MOAD | ic50=1.0uM | P00517,P61925 | cAMP-dependent protein kinase catalytic subunit alpha,PKI peptide | COc1cccc([C@@H](C)NC(=O)c2ccc(-c3ccncc3)cc2NCC[NH3+])c1 | 391.495 | 2.902 | 90.89 | 8 | 29 | 3 | 4 | 0.550636 |
6e9a | 1.22 | 2,018 | J0S | B | 201 | ki | = | 0.0012 | nM | -11.920819 | MOAD | Ki=0.0012nM | P04585,P04585 | Protease,Protease | COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@@H]2C[C@@H]3NC(=O)O[C@@H]3C2)cc1 | 575.684 | 2.6797 | 143.5 | 12 | 40 | 3 | 8 | 0.350603 |
6e9w | 2.96 | 2,018 | J0P | A | 501 | ic50 | = | 450 | nM | -6.346787 | BindingDB | IC50=450nM | Q13464 | Rho-associated protein kinase 1 | O=C(NCc1cccc2c1OCCO2)c1ccc(-c2ccncc2)cc1 | 346.386 | 3.4498 | 60.45 | 4 | 26 | 1 | 4 | 0.785973 |
6e9w | 2.96 | 2,018 | J0P | B | 501 | ic50 | = | 450 | nM | -6.346787 | BindingDB | IC50=450nM | Q13464 | Rho-associated protein kinase 1 | O=C(NCc1cccc2c1OCCO2)c1ccc(-c2ccncc2)cc1 | 346.386 | 3.4498 | 60.45 | 4 | 26 | 1 | 4 | 0.785973 |
6ea1 | 1.815 | 2,018 | J0Y | A | 1102 | ki | = | 257 | nM | -6.590067 | MOAD | Ki=257.0nM | O96935 | M1 family aminopeptidase | O=C(N[C@@H](C(=O)NO)c1ccc(-c2cc(F)c(F)c(F)c2)cc1)[C@@H](F)C(F)(F)F | 424.272 | 3.334 | 78.43 | 5 | 29 | 3 | 3 | 0.298329 |
6ea2 | 1.35 | 2,018 | J1G | A | 1102 | ki | = | 285 | nM | -6.545155 | MOAD | Ki=285.0nM | O96935 | M1 family aminopeptidase | O=C(N[C@@H](C(=O)NO)c1ccc(-c2cc(F)c(F)c(F)c2)cc1)C1CCCC1 | 392.377 | 3.6238 | 78.43 | 5 | 28 | 3 | 3 | 0.413163 |
6eaa | 1.65 | 2,018 | J1V | A | 1102 | ki | = | 818 | nM | -6.087247 | MOAD | Ki=818.0nM | O96935 | M1 family aminopeptidase | O=C(N[C@@H](C(=O)NO)c1ccc(-c2cc(F)c(F)c(F)c2)cc1)C1CCCCC1 | 406.404 | 4.0139 | 78.43 | 5 | 29 | 3 | 3 | 0.398829 |
6eab | 1.85 | 2,018 | J2D | A | 1102 | ki | = | 431 | nM | -6.365523 | MOAD | Ki=431.0nM | O96935 | M1 family aminopeptidase | O=C(N[C@@H](C(=O)NO)c1ccc(-c2cc(F)c(F)c(F)c2)cc1)C1CCOCC1 | 408.376 | 2.8602 | 87.66 | 5 | 29 | 3 | 4 | 0.403423 |
6eb1 | 2.2 | 2,019 | J3M | A | 301 | ic50 | = | 4.65 | uM | -5.332547 | MOAD | ic50=4.65uM | F2WR52 | Integrase | CC(C)(C)O[C@H](C(=O)[O-])c1c(-c2ccc3c(c2)CCCO3)nc(-c2ccccc2)c2ccccc12 | 466.557 | 5.4999 | 71.48 | 5 | 35 | 0 | 5 | 0.38839 |
6eb2 | 2.493 | 2,019 | J3P | A | 301 | ic50 | = | 0.48 | uM | -6.318759 | MOAD | ic50=0.48uM | F2WR52 | Integrase | CC(C)(C)O[C@H](C(=O)[O-])c1c(-c2ccc3c(c2)CCCO3)nc(-c2cnn(Cc3ccccc3)c2)c2ccccc12 | 546.647 | 5.7447 | 89.3 | 7 | 41 | 0 | 7 | 0.258491 |
6ebe | 1.88 | 2,018 | J3V | A | 302 | ki | = | 0.2 | uM | -6.69897 | MOAD | Ki=0.2uM | P00918 | Carbonic anhydrase 2 | NS(=O)(=O)c1cc(NC(=O)Nc2ccc(C(F)(F)F)cc2)c(O)c([N+](=O)[O-])c1 | 420.325 | 2.6106 | 164.66 | 4 | 28 | 4 | 6 | 0.337163 |
6ebw | 2.455 | 2,019 | J3Y | A | 1500 | ic50 | = | 2.5 | nM | -8.60206 | MOAD | ic50=2.5nM | Q9UM73 | ALK tyrosine kinase receptor | Cc1cc(-n2cc(C(=O)N3CCOCC3)c3ccc(N[C@@H](C)c4ccc(F)cn4)nc32)n[nH]1 | 449.49 | 3.23662 | 100.96 | 5 | 33 | 2 | 7 | 0.485202 |
6ed6 | 2.86 | 2,018 | J0P | A | 501 | ic50 | = | 37 | nM | -7.431798 | BindingDB | IC50=37nM | O75116 | Rho-associated protein kinase 2 | O=C(NCc1cccc2c1OCCO2)c1ccc(-c2ccncc2)cc1 | 346.386 | 3.4498 | 60.45 | 4 | 26 | 1 | 4 | 0.785973 |
6ed6 | 2.86 | 2,018 | J0P | B | 501 | ic50 | = | 37 | nM | -7.431798 | BindingDB | IC50=37nM | O75116 | Rho-associated protein kinase 2 | O=C(NCc1cccc2c1OCCO2)c1ccc(-c2ccncc2)cc1 | 346.386 | 3.4498 | 60.45 | 4 | 26 | 1 | 4 | 0.785973 |
6eda | 1.879 | 2,018 | J3V | A | 302 | ki | = | 0.2 | uM | -6.69897 | MOAD | Ki=0.2uM | P00918 | Carbonic anhydrase 2 | NS(=O)(=O)c1cc(NC(=O)Nc2ccc(C(F)(F)F)cc2)c(O)c([N+](=O)[O-])c1 | 420.325 | 2.6106 | 164.66 | 4 | 28 | 4 | 6 | 0.337163 |
6ee2 | 2.1 | 2,018 | J1V | A | 703 | ki | = | 195 | nM | -6.709965 | MOAD | Ki=195.0nM | W4I9J7,W4I9J7 | Pf-M17,Pf-M17 | O=C(N[C@@H](C(=O)NO)c1ccc(-c2cc(F)c(F)c(F)c2)cc1)C1CCCCC1 | 406.404 | 4.0139 | 78.43 | 5 | 29 | 3 | 3 | 0.398829 |
6ee2 | 2.1 | 2,018 | J1V | B | 703 | ki | = | 195 | nM | -6.709965 | MOAD | Ki=195.0nM | W4I9J7,W4I9J7 | Pf-M17,Pf-M17 | O=C(N[C@@H](C(=O)NO)c1ccc(-c2cc(F)c(F)c(F)c2)cc1)C1CCCCC1 | 406.404 | 4.0139 | 78.43 | 5 | 29 | 3 | 3 | 0.398829 |
6ee2 | 2.1 | 2,018 | J1V | C | 703 | ki | = | 195 | nM | -6.709965 | MOAD | Ki=195.0nM | W4I9J7,W4I9J7 | Pf-M17,Pf-M17 | O=C(N[C@@H](C(=O)NO)c1ccc(-c2cc(F)c(F)c(F)c2)cc1)C1CCCCC1 | 406.404 | 4.0139 | 78.43 | 5 | 29 | 3 | 3 | 0.398829 |
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