Ligand |
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| Ligand Name: 1-[3-[4-[2-[[4-chloranyl-5-(1-methylcyclopropyl)-2-oxidanyl-phenyl]amino]ethanoyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one | ||
| Canonical SMILES: CC1(CC1)c1cc(NCC(=O)N2CCN(CC2)C2CN(C2)C(=O)C=C)c(O)cc1Cl | ||
| Standard InChI: InChI=1S/C22H29ClN4O3/c1-3-20(29)27-13-15(14-27)25-6-8-26(9-7-25)21(30)12-24-18-10-16(22(2)4-5-22)17(23)11-19(18)28/h3,10-11,15,24,28H,1,4-9,12-14H2,2H3 | ||
| HET Code: 5UT | PubChem: 86279165 | |
| DrugBank: - | ChEMBL: CHEMBL4476113 | |
| Molecular Formula: C22H29ClN4O3 | Mol. Weight: 432.1928 | logP: 2.05 |
| HBD: 2 | HBA: 5 | |
| #Rotatable Bonds: 6 | TPSA: 76.12 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 12 | A | 103.04 | 9.77 | Vinyl Carbonyl |  |
Binding Affinity |
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