< Back to small molecule database

BDBM50495472

E3L057774
Internal ID: BDB057774
Activity data available Local docking-ready structure
Dock with P41229
Structure
/e3_file/ligand_db/generated/BDB057774/BDB057774.sdf
Basic Properties
Compound ID
E3L057774
Internal ID
BDB057774
Molecular formula
C19H17N3O2
Molecular weight
319.364000
Exact mass
319.132077
XLogP
3.0073
TPSA
88.2400
HBA / HBD
4 / 3
Rotatable bonds
3
Heavy atoms / rings
24 / 4
Activity summary
IC50 unknown 26000.00000000 nM
1 activity record(s) imported
InChIKey
VISDQYOXQLXIFC-JKSUJKDBSA-N
SMILES
N[C@@H]1C[C@H]1c1ccc(NC(=O)c2ccc(O)c3ncccc23)cc1
Aliases
BDBM50495472 (preferred) N-[4-[(1S,2R)-2-aminocyclopropyl]phenyl]-8-hydroxyquinoline-5-carboxamide (source_name) BDBM50495472 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P41229 KDM5C;DXS1272E;JARID1C;SMCX;XE169
Lysine-specific demethylase 5C		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50495472 medium
; target=Lysine-specific demethylase 5C
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50495472 Open - 10.1021/jm4012802 PMID: 24325601
PubChem CID76310232 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N[C@@H]1C[C@H]1c1ccc(NC(=O)c2ccc(O)c3ncccc23)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057774/BDB057774.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057774/BDB057774.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057774/BDB057774.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057774/BDB057774.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057774/BDB057774.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5C
P41229
E3 ligase component 		BindingDB:BDBM50495472 IC50 26000 nM Low DOI: 10.1021/jm4012802
PMID: 24325601 		1