< Back to small molecule database

BDBM263953

E3L012290
Internal ID: BDB012290
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB012290/BDB012290.sdf
Basic Properties
Compound ID
E3L012290
Internal ID
BDB012290
Molecular formula
C16H13N3O3
Molecular weight
295.298000
Exact mass
295.095691
XLogP
2.6465
TPSA
88.2400
HBA / HBD
4 / 2
Rotatable bonds
3
Heavy atoms / rings
22 / 3
Activity summary
IC50 < 100.00000000 nM
1 activity record(s) imported
InChIKey
FJCLAYNTNLSCOL-UHFFFAOYSA-N
SMILES
Cc1ccc(-c2ccnn2-c2cc(C(=O)O)ccn2)cc1O
Aliases
BDBM263953 (preferred) 2-(5-(3-hydroxy-4-methylphenyl)-1H-pyrazol-1-yl)isonicotinic acid (source_name) BDBM263953 (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:BDBM263953 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM263953 Open - 10.7270/Q29Z9762
PubChem CID76901248 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(-c2ccnn2-c2cc(C(=O)O)ccn2)cc1O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB012290/BDB012290.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB012290/BDB012290.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB012290/BDB012290.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB012290/BDB012290.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB012290/BDB012290.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM263953 IC50 <100 nM High DOI: 10.7270/Q29Z9762 1