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BDBM50158703

E3L047074
Internal ID: BDB047074
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB047074/BDB047074.sdf
Basic Properties
Compound ID
E3L047074
Internal ID
BDB047074
Molecular formula
C16H12ClN3O3
Molecular weight
329.743000
Exact mass
329.056719
XLogP
3.1979
TPSA
77.2400
HBA / HBD
4 / 1
Rotatable bonds
5
Heavy atoms / rings
23 / 3
Activity summary
IC50 unknown 14.00000000 nM
5 activity record(s) imported
InChIKey
SMXDPQZYSIFABV-UHFFFAOYSA-N
SMILES
O=C(O)c1ccnc(-n2nccc2OCc2ccc(Cl)cc2)c1
Aliases
BDBM50158703 (preferred) 2-(5-((4-Chlorobenzyl)oxy)-1H-pyrazol-1-yl)isonicotinic acid (source_name) BDBM50158703 (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:BDBM50158703 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50158703 Open - 10.7270/Q29Z9762; 10.1021/acs.jmedchem.5b01758; 10.1016/j.bmcl.2018.03.083 PMID: 26710088; 29627262
PubChem CID90204862 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)c1ccnc(-n2nccc2OCc2ccc(Cl)cc2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047074/BDB047074.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047074/BDB047074.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047074/BDB047074.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047074/BDB047074.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047074/BDB047074.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM50158703 IC50 <100 nM High DOI: 10.1021/acs.jmedchem.5b01758
PMID: 26710088 		1
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM50158703 IC50 <100 nM High DOI: 10.7270/Q29Z9762 1
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM50158703 IC50 14 nM High DOI: 10.1016/j.bmcl.2018.03.083
PMID: 29627262 		1
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM50158703 IC50 100 nM High DOI: 10.1021/acs.jmedchem.5b01758
PMID: 26710088 		1
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM50158703 EC50 420 nM Moderate DOI: 10.1016/j.bmcl.2018.03.083
PMID: 29627262 		1