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BDBM50151392

E3L046853
Internal ID: BDB046853
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB046853/BDB046853.sdf
Basic Properties
Compound ID
E3L046853
Internal ID
BDB046853
Molecular formula
C19H14N2O5
Molecular weight
350.330000
Exact mass
350.090272
XLogP
3.1103
TPSA
119.7500
HBA / HBD
5 / 4
Rotatable bonds
4
Heavy atoms / rings
26 / 3
Activity summary
IC50 unknown 45000.00000000 nM
1 activity record(s) imported
InChIKey
MXKVATSZRALAIN-UHFFFAOYSA-N
SMILES
O=C(O)c1ccnc(-c2cc(NC(=O)c3ccc(O)cc3)ccc2O)c1
Aliases
BDBM50151392 (preferred) 2-[5-[(4-Hydroxyphenyl)carbonylamino]-2-Oxidanyl-Phenyl]pyridine-4-Carboxylic Acid (source_name) BDBM50151392 (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:BDBM50151392 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50151392 Open - 10.1021/acs.jmedchem.5b01527 PMID: 26699912
PubChem CID135567041 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)c1ccnc(-c2cc(NC(=O)c3ccc(O)cc3)ccc2O)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046853/BDB046853.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046853/BDB046853.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046853/BDB046853.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046853/BDB046853.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046853/BDB046853.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM50151392 IC50 45000 nM Low DOI: 10.1021/acs.jmedchem.5b01527
PMID: 26699912 		1