Ligand |
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Ligand Name: (1R,4Z)-cyclooct-4-en-1-yl N-(4-{4-[(5-chloro-4-{[2-(prop-2-enamido)phenyl]amino}pyrimidin-2-yl)amino]pyridin-2-yl}but-3-yn-1-yl)carbamate | ||
Ligand Type: non-polymer | ||
Ligand ID: COVPDB326 | PubChem: - | |
Synonym(s): - | ||
DrugBank: - | ChEMBL: - | |
Canonical SMILES: C=CC(=O)Nc1ccccc1Nc2nc(ncc2Cl)Nc3ccnc(c3)C#CCCNC(=O)O[C@@H]4CCC/C=C\CC4 | ||
Standard InChI: InChI=1S/C31H32ClN7O3/c1-2-28(40)37-26-15-8-9-16-27(26)38-29-25(32)21-35-30(39-29)36-23-17-19-33-22(20-23)12-10-11-18-34-31(41)42-24-13-6-4-3-5-7-14-24/h2-4,8-9,15-17,19-21,24H,1,5-7,11,13-14,18H2,(H,34,41)(H,37,40)(H2,33,35,36,38,39)/b4-3-/t24-/m0/s1 | ||
Molecular Formula: C31H32ClN7O3 | Mol. Weight: 585.2255 | logP: 6.4934 |
HBD: 4 | HBA: 8 | |
#Rotatable Bonds: 9 | TPSA: 130.16 |
Bound Proteins |
Protein Name | Uniprot ID/ACC | Organism | PDB ID | HET Code | Binding Affinity | Binding Database | Complex Card |
Mitogen-activated protein kinase 1 | P28482 (MK01_HUMAN) | Homo sapiens (Human) | 5LCJ | 6TS | IC50 : 230 nM | PDBBind | SHOW |