Folylpoly-gamma-glutamate synthetase
Target ID: CHEMBL3171
Organism: Homo sapiens
Type: SINGLE PROTEIN
Molecules
| Name | SMILES | Bioactivity | Structure |
|---|---|---|---|
| METHOTREXATE | CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1 | ID50: 6.2 nM |  |
| EDATREXATE | CCC(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1 | IC50: 0.63 nM |  |
| PEMETREXED | Nc1nc2[nH]cc(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c2c(=O)[nH]1 | IC50: 2300.0 nM |  |
| AMINOPTERIN | Nc1nc(N)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2n1 | Ki: 0.0037 nM |  |
Top Fragments
| SMILES | Avg pKi | Count | Structure |
|---|---|---|---|
| [5*]N[5*] | 8.62 | 156 |  |
| [16*]c1ccc([16*])cc1 | 8.62 | 156 |  |
| [4*][C@@H](CCC(=O)O)C(=O)O | 8.62 | 156 |  |
| [1*]C([6*])=O | 8.62 | 156 |  |
| [14*]c1cnc2nc(N)nc(N)c2n1 | 9.61 | 117 |  |