PDB Entry (6dqb) |
||
| ||
PDB ID: 6dqb | Resolution: 1.79 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 30392349 | DOI: 10.1021/acs.jmedchem.8b01219 | |
Protein |
|
Protein Name: Lysine-specific demethylase 5A | |
Uniprot ID/ACC: P29375 (KDM5A_HUMAN) | Organism: Homo sapiens (Human) |
Gene Symbol: KDM5A | Gene ID: 5927 |
Protein Class: OXIDOREDUCTASE |
Ligand |
||
Ligand Name: (R)-2-((3-(4-(dimethylamino)but-2-enamido)phenyl)(2-(piperidin-1-yl)ethoxy)methyl)thieno[3,2-b]pyridine-7-carboxylic acid | ||
Canonical SMILES: CN(C)C\C=C\C(=O)Nc1cccc(c1)[C@@H](OCCN1CCCCC1)c1cc2nccc(C(O)=O)c2s1 | ||
Standard InChI: InChI=1S/C28H34N4O4S/c1-31(2)13-7-10-25(33)30-21-9-6-8-20(18-21)26(36-17-16-32-14-4-3-5-15-32)24-19-23-27(37-24)22(28(34)35)11-12-29-23/h6-12,18-19,26H,3-5,13-17H2,1-2H3,(H,30,33)(H,34,35)/b10-7+/t26-/m1/s1 | ||
HET Code: HZV | PubChem: 134828063 | |
DrugBank: - | ChEMBL: - | |
Molecular Formula: C28H34N4O4S | Mol. Weight: 522.2301 | logP: 4.6427 |
HBD: 2 | HBA: 7 | |
#Rotatable Bonds: 11 | TPSA: 95.0 |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
Michael Addition | CYS 481 | A | 31.09 | 12.23 | Vinyl Carbonyl |
Binding Affinity |
|
Database Name | Value |
PDBBind | IC50 : 320 nM |