Ligand |
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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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