Ligand
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