Ligand |
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| Ligand Name: Clavatadine A | ||
| Canonical SMILES: NC(=N)NCCCCNC(=O)Oc1c(Br)cc(O)c(CC(O)=O)c1Br | ||
| Standard InChI: InChI=1S/C14H18Br2N4O5/c15-8-6-9(21)7(5-10(22)23)11(16)12(8)25-14(24)20-4-2-1-3-19-13(17)18/h6,21H,1-5H2,(H,20,24)(H,22,23)(H4,17,18,19) | ||
| HET Code: INH | PubChem: 24881875 | |
| DrugBank: - | ChEMBL: CHEMBL521739 | |
| Molecular Formula: C14H18Br2N4O5 | Mol. Weight: 479.9644 | logP: 1.89597 |
| HBD: 6 | HBA: 5 | |
| #Rotatable Bonds: 8 | TPSA: 157.76 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Acyl Substitution | SER 557 | A | 17.43 | - | Carbamate |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | IC50 : 1300 nM |