< Back to small molecule database

BDBM264007

E3L012338
Internal ID: BDB012338
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB012338/BDB012338.sdf
Basic Properties
Compound ID
E3L012338
Internal ID
BDB012338
Molecular formula
C18H16FN3O3
Molecular weight
341.342000
Exact mass
341.117570
XLogP
3.2460
TPSA
77.2400
HBA / HBD
4 / 1
Rotatable bonds
6
Heavy atoms / rings
25 / 3
Activity summary
IC50 unknown 29.00000000 nM
2 activity record(s) imported
InChIKey
QZXMTFZQLZHLTN-UHFFFAOYSA-N
SMILES
CCc1cnn(-c2cc(C(=O)O)ccn2)c1OCc1ccc(F)cc1
Aliases
BDBM264007 (preferred) 2-[4-Ethyl-5-[(4-fluorophenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid (source_name) BDBM264007 (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:BDBM264007 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM264007 Open - 10.7270/Q29Z9762; 10.1016/j.bmcl.2018.03.083 PMID: 29627262
PubChem CID90205719 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1cnn(-c2cc(C(=O)O)ccn2)c1OCc1ccc(F)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB012338/BDB012338.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB012338/BDB012338.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB012338/BDB012338.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB012338/BDB012338.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB012338/BDB012338.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM264007 IC50 29 nM High DOI: 10.1016/j.bmcl.2018.03.083
PMID: 29627262 		1
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM264007 IC50 <100 nM High DOI: 10.7270/Q29Z9762 1