Covpdb









Ligand
Ligand Name:   MS453
Ligand Type:   non-polymer
Ligand ID:   COVPDB351 PubChem:   129896910
Synonym(s):  
  •   2059892-29-2
  • n-(3-((6,7-dimethoxy-2-(pyrrolidin-1-yl)quinazolin-4-yl)amino)propyl)acrylamide
  • ms-453
show 2 synonym(s)
DrugBank:   - ChEMBL:   -
Canonical SMILES:   COc1cc2nc(nc(NCCCNC(=O)C=C)c2cc1OC)N1CCCC1
Standard InChI:   InChI=1S/C20H27N5O3/c1-4-18(26)21-8-7-9-22-19-14-12-16(27-2)17(28-3)13-15(14)23-20(24-19)25-10-5-6-11-25/h4,12-13H,1,5-11H2,2-3H3,(H,21,26)(H,22,23,24)
Molecular Formula:   C20H27N5O3 Mol. Weight:   385.2114 logP:   2.3514
HBD:   2 HBA:   7
#Rotatable Bonds:   9 TPSA:   88.61

Bound Proteins
Protein Name Uniprot ID/ACC Organism PDB ID HET Code Binding Affinity Binding Database Complex Card
N-lysine methyltransferase KMT5A Q9NQR1 (KMT5A_HUMAN) Homo sapiens (Human) 5TH7 7BY
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