Ligand |
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| Ligand Name: 7-{[(4-methoxyphenyl)amino](pyridin-2-yl)methyl}quinolin-8-ol | ||
| Canonical SMILES: COc1ccc(cc1)N[C@H](c2ncccc2)c(c3O)ccc(c34)cccn4 | ||
| Standard InChI: InChI=1S/C22H19N3O2/c1-27-17-10-8-16(9-11-17)25-21(19-6-2-3-13-23-19)18-12-7-15-5-4-14-24-20(15)22(18)26/h2-14,21,25-26H,1H3/t21-/m0/s1 | ||
| HET Code: 0IN | PubChem: 1045331 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C22H19N3O2 | Mol. Weight: 357.14774 | logP: 4.5455 |
| HBD: 2 | HBA: 5 | |
| #Rotatable Bonds: 5 | TPSA: 67.27 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Aliphatic Subsititution | PRO 1 | A | 19.23 | - | Mannich Base |  |
Binding Affinity |
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