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BDBM264006

E3L012337
Internal ID: BDB012337
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB012337/BDB012337.sdf
Basic Properties
Compound ID
E3L012337
Internal ID
BDB012337
Molecular formula
C17H14FN3O3
Molecular weight
327.315000
Exact mass
327.101920
XLogP
2.9920
TPSA
77.2400
HBA / HBD
4 / 1
Rotatable bonds
5
Heavy atoms / rings
24 / 3
Activity summary
IC50 unknown 77.00000000 nM
2 activity record(s) imported
InChIKey
QUWILIWFYYFAPG-UHFFFAOYSA-N
SMILES
Cc1cnn(-c2cc(C(=O)O)ccn2)c1OCc1ccc(F)cc1
Aliases
BDBM264006 (preferred) 2-[5-[(4-Fluorophenyl)methoxy]-4-methylpyrazol-1-yl]pyridine-4-carboxylic acid (source_name) BDBM264006 (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:BDBM264006 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM264006 Open - 10.7270/Q29Z9762; 10.1016/j.bmcl.2018.03.083 PMID: 29627262
PubChem CID90204893 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cnn(-c2cc(C(=O)O)ccn2)c1OCc1ccc(F)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB012337/BDB012337.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB012337/BDB012337.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB012337/BDB012337.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB012337/BDB012337.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB012337/BDB012337.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM264006 IC50 77 nM High DOI: 10.1016/j.bmcl.2018.03.083
PMID: 29627262 		1
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM264006 IC50 <100 nM High DOI: 10.7270/Q29Z9762 1