Dihydrofolate reductase
Target ID: CHEMBL202
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 |  |
| DIAVERIDINE | COc1ccc(Cc2cnc(N)nc2N)cc1OC | Ki: 11.5 nM |  |
| CYCLOGUANIL | CC1(C)N=C(N)N=C(N)N1c1ccc(Cl)cc1 | Ki: 109.65 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 |  |
| TRIMETHOPRIM | COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC | IC50: 12000.0 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 |  |
| EPIROPRIM | CCOc1cc(Cc2cnc(N)nc2N)cc(OCC)c1-n1cccc1 | Ki: 17.38 nM |  |
| CONGO RED | Nc1c(/N=N/c2ccc(-c3ccc(/N=N/c4cc(S(=O)(=O)[O-])c5ccccc5c4N)cc3)cc2)cc(S(=O)(=O)[O-])c2ccccc12.[Na+].[Na+] | Kd: 1500.0 nM |  |
| TRIMETREXATE | COc1cc(NCc2ccc3nc(N)nc(N)c3c2C)cc(OC)c1OC | IC50: 42.0 nM |  |
| PIRITREXIM | COc1ccc(OC)c(Cc2cnc3nc(N)nc(N)c3c2C)c1 | IC50: 31.0 nM |  |
| TETROXOPRIM | COCCOc1c(OC)cc(Cc2cnc(N)nc2N)cc1OC | IC50: 63000.0 nM |  |
| PYRIMETHAMINE | CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1 | IC50: 2800.0 nM |  |
Top Fragments
| SMILES | Avg pKi | Count | Structure |
|---|---|---|---|
| [5*]N[5*] | 8.37 | 195 |  |
| [3*]OC | 6.39 | 195 |  |
| [8*]C[8*] | 6.47 | 195 |  |
| [16*]c1ccc([16*])cc1 | 8.62 | 156 |  |
| [4*][C@@H](CCC(=O)O)C(=O)O | 8.62 | 156 |  |