< Back to small molecule database

BDBM264063

E3L012391
Internal ID: BDB012391
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB012391/BDB012391.sdf
Basic Properties
Compound ID
E3L012391
Internal ID
BDB012391
Molecular formula
C19H16FN3O3
Molecular weight
353.353000
Exact mass
353.117570
XLogP
3.5610
TPSA
77.2400
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
26 / 4
Activity summary
IC50 unknown 550.00000000 nM
1 activity record(s) imported
InChIKey
QKDSOTUHFJKBQW-UHFFFAOYSA-N
SMILES
O=C(O)c1ccnc(-n2nccc2OC2CCCc3cc(F)ccc32)c1
Aliases
BDBM264063 (preferred) 2-[5-[(6-Fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)oxy]pyrazol-1-yl)pyridine-4-carboxylic acid (source_name) BDBM264063 (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:BDBM264063 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM264063 Open - 10.7270/Q29Z9762
PubChem CID90204782 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)c1ccnc(-n2nccc2OC2CCCc3cc(F)ccc32)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB012391/BDB012391.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB012391/BDB012391.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB012391/BDB012391.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB012391/BDB012391.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB012391/BDB012391.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM264063 IC50 550 nM Moderate DOI: 10.7270/Q29Z9762 1