Ligand
Ligand Name:   MS4138
Ligand Type:   non-polymer
Ligand ID:   COVPDB734 PubChem:   -
Synonym(s):   -
DrugBank:   - ChEMBL:   -
Canonical SMILES:   COc1cc2c(NCCCNC(=O)C=C)nc(nc2cc1OCCN)N1CCCC1
Standard InChI:   InChI=1S/C21H30N6O3/c1-3-19(28)23-8-6-9-24-20-15-13-17(29-2)18(30-12-7-22)14-16(15)25-21(26-20)27-10-4-5-11-27/h3,13-14H,1,4-12,22H2,2H3,(H,23,28)(H,24,25,26)
Molecular Formula:   C21H30N6O3 Mol. Weight:   414.23795 logP:   1.6803
HBD:   3 HBA:   8
#Rotatable Bonds:   11 TPSA:   114.63

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) 6BOZ E1J
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