< Back to small molecule database

BDBM263954

E3L012291
Internal ID: BDB012291
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB012291/BDB012291.sdf
Basic Properties
Compound ID
E3L012291
Internal ID
BDB012291
Molecular formula
C16H12ClN3O3
Molecular weight
329.743000
Exact mass
329.056719
XLogP
3.2945
TPSA
77.2400
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
23 / 3
Activity summary
IC50 unknown 550.00000000 nM
1 activity record(s) imported
InChIKey
BEOSCPUYUHDKBT-UHFFFAOYSA-N
SMILES
COc1cc(-c2ccnn2-c2cc(C(=O)O)ccn2)ccc1Cl
Aliases
BDBM263954 (preferred) 2-(5-(4-chloro-3-methoxyphenyl)-1H-pyrazol-1-yl)isonicotinic acid (source_name) BDBM263954 (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:BDBM263954 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM263954 Open - 10.7270/Q29Z9762
PubChem CID90205356 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(-c2ccnn2-c2cc(C(=O)O)ccn2)ccc1Cl keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB012291/BDB012291.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB012291/BDB012291.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB012291/BDB012291.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB012291/BDB012291.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB012291/BDB012291.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM263954 IC50 550 nM Moderate DOI: 10.7270/Q29Z9762 1