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BDBM26119

E3L000839
Internal ID: BDB000839
Activity data available Local docking-ready structure
Dock with P41229
Structure
/e3_file/ligand_db/generated/BDB000839/BDB000839.sdf
Basic Properties
Compound ID
E3L000839
Internal ID
BDB000839
Molecular formula
C13H10N2O4
Molecular weight
258.233000
Exact mass
258.064057
XLogP
1.6284
TPSA
89.3800
HBA / HBD
5 / 1
Rotatable bonds
3
Heavy atoms / rings
19 / 2
Activity summary
IC50 unknown 30.00000000 nM
1 activity record(s) imported
InChIKey
GDIPAQOCWAFNMZ-UHFFFAOYSA-N
SMILES
COC(=O)c1ccnc(-c2cc(C(=O)O)ccn2)c1
Aliases
BDBM26119 (preferred) 4'-(Methoxycarbonyl)-[2,2'-bipyridine]-4-carboxylic acid (source_name) BDBM26119 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P41229 KDM5C;DXS1272E;JARID1C;SMCX;XE169
Lysine-specific demethylase 5C		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM26119 medium
; target=Lysine-specific demethylase 5C
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM26119 Open - 10.1021/jm4012802 PMID: 24325601
PubChem CID25138011 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)c1ccnc(-c2cc(C(=O)O)ccn2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000839/BDB000839.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000839/BDB000839.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000839/BDB000839.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000839/BDB000839.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000839/BDB000839.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5C
P41229
E3 ligase component 		BindingDB:BDBM26119 IC50 30 nM High DOI: 10.1021/jm4012802
PMID: 24325601 		1