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BDBM50158806

E3L047080
Internal ID: BDB047080
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB047080/BDB047080.sdf
Basic Properties
Compound ID
E3L047080
Internal ID
BDB047080
Molecular formula
C16H13ClN2O4
Molecular weight
332.743000
Exact mass
332.056385
XLogP
3.5021
TPSA
84.4400
HBA / HBD
4 / 2
Rotatable bonds
5
Heavy atoms / rings
23 / 3
Activity summary
IC50 unknown 1000.00000000 nM
1 activity record(s) imported
InChIKey
VTUTUCVVSXMISL-UHFFFAOYSA-N
SMILES
COc1cc(COc2cc3nccc(C(=O)O)c3[nH]2)ccc1Cl
Aliases
BDBM50158806 (preferred) 2-[(4-chloro-3-methoxyphenyl)methoxy]-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid (source_name) BDBM50158806 (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:BDBM50158806 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50158806 Open - 10.1021/acs.jmedchem.5b01758 PMID: 26710088
PubChem CID127032730 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(COc2cc3nccc(C(=O)O)c3[nH]2)ccc1Cl keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047080/BDB047080.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047080/BDB047080.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047080/BDB047080.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047080/BDB047080.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047080/BDB047080.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM50158806 IC50 1000 nM Moderate DOI: 10.1021/acs.jmedchem.5b01758
PMID: 26710088 		1