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BDBM263997

E3L012328
Internal ID: BDB012328
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB012328/BDB012328.sdf
Basic Properties
Compound ID
E3L012328
Internal ID
BDB012328
Molecular formula
C16H17F2N3O3
Molecular weight
337.326000
Exact mass
337.123798
XLogP
3.1698
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
MBWGIVXATSPGAT-UHFFFAOYSA-N
SMILES
O=C(O)c1ccnc(-n2nccc2OCC2CCC(F)(F)CC2)c1
Aliases
BDBM263997 (preferred) 2-{5-[(4,4-difluorocyclohexyl)methoxy]-1H-pyrazol-1-yl}pyridine-4-carboxylic acid (source_name) BDBM263997 (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:BDBM263997 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM263997 Open - 10.7270/Q29Z9762
PubChem CID90205567 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)c1ccnc(-n2nccc2OCC2CCC(F)(F)CC2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB012328/BDB012328.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB012328/BDB012328.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB012328/BDB012328.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB012328/BDB012328.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB012328/BDB012328.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM263997 IC50 <100 nM High DOI: 10.7270/Q29Z9762 1