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BDBM264000

E3L012331
Internal ID: BDB012331
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB012331/BDB012331.sdf
Basic Properties
Compound ID
E3L012331
Internal ID
BDB012331
Molecular formula
C16H11ClFN3O3
Molecular weight
347.733000
Exact mass
347.047297
XLogP
3.3370
TPSA
77.2400
HBA / HBD
4 / 1
Rotatable bonds
5
Heavy atoms / rings
24 / 3
Activity summary
IC50 < 100.00000000 nM
1 activity record(s) imported
InChIKey
FISNSBBQGXNIJS-UHFFFAOYSA-N
SMILES
O=C(O)c1ccnc(-n2nccc2OCc2ccc(Cl)c(F)c2)c1
Aliases
BDBM264000 (preferred) 2-{5-[(4-chloro-3-fluorobenzyl)oxy]-1H-pyrazol-1-yl}pyridine-4-carboxylic acid (source_name) BDBM264000 (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:BDBM264000 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM264000 Open - 10.7270/Q29Z9762
PubChem CID90205383 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)c1ccnc(-n2nccc2OCc2ccc(Cl)c(F)c2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB012331/BDB012331.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB012331/BDB012331.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB012331/BDB012331.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB012331/BDB012331.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB012331/BDB012331.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM264000 IC50 <100 nM High DOI: 10.7270/Q29Z9762 1