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3-(8-Hydroxyquinolin-6-YL)-N-(3-phenylpropyl)benzamide

E3L047090
Internal ID: BDB047090
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB047090/BDB047090.sdf
Basic Properties
Compound ID
E3L047090
Internal ID
BDB047090
Molecular formula
C25H22N2O2
Molecular weight
382.463000
Exact mass
382.168128
XLogP
4.9700
TPSA
62.2200
HBA / HBD
3 / 2
Rotatable bonds
6
Heavy atoms / rings
29 / 4
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
NYKBXXGHEMXSBB-UHFFFAOYSA-N
SMILES
O=C(NCCCc1ccccc1)c1cccc(-c2cc(O)c3ncccc3c2)c1
Aliases
BDBM50158844 (preferred) 3-(8-Hydroxyquinolin-6-YL)-N-(3-phenylpropyl)benzamide (source_name) BDBM50158844 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P29375 KDM5A;JARID1A;RBBP2;RBP2
Lysine-specific demethylase 5A		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50158844 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50158844 Open - 10.1021/acs.jmedchem.5b01758 PMID: 26710088
PubChem CID127030711 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NCCCc1ccccc1)c1cccc(-c2cc(O)c3ncccc3c2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047090/BDB047090.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047090/BDB047090.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047090/BDB047090.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047090/BDB047090.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047090/BDB047090.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM50158844 IC50 >10000 nM Low DOI: 10.1021/acs.jmedchem.5b01758
PMID: 26710088 		1