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BDBM50158812

E3L047081
Internal ID: BDB047081
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB047081/BDB047081.sdf
Basic Properties
Compound ID
E3L047081
Internal ID
BDB047081
Molecular formula
C17H14ClN3O3
Molecular weight
343.770000
Exact mass
343.072369
XLogP
3.2863
TPSA
66.2400
HBA / HBD
5 / 0
Rotatable bonds
5
Heavy atoms / rings
24 / 3
Activity summary
IC50 unknown 100.00000000 nM
1 activity record(s) imported
InChIKey
CDSIWRGJSKHJRV-UHFFFAOYSA-N
SMILES
COC(=O)c1ccnc(-n2nccc2OCc2ccc(Cl)cc2)c1
Aliases
BDBM50158812 (preferred) Methyl 2-(5-((4-chlorobenzyl)oxy)-1H-pyrazol-1-yl)isonicotinate (source_name) BDBM50158812 (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:BDBM50158812 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50158812 Open - 10.1021/acs.jmedchem.5b01758 PMID: 26710088
PubChem CID90205235 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)c1ccnc(-n2nccc2OCc2ccc(Cl)cc2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047081/BDB047081.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047081/BDB047081.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047081/BDB047081.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047081/BDB047081.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047081/BDB047081.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM50158812 IC50 100 nM High DOI: 10.1021/acs.jmedchem.5b01758
PMID: 26710088 		1