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BDBM264035

E3L012363
Internal ID: BDB012363
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB012363/BDB012363.sdf
Basic Properties
Compound ID
E3L012363
Internal ID
BDB012363
Molecular formula
C24H17ClFN3O3
Molecular weight
449.869000
Exact mass
449.094247
XLogP
5.5074
TPSA
77.2400
HBA / HBD
4 / 1
Rotatable bonds
7
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 550.00000000 nM
1 activity record(s) imported
InChIKey
BVUXJIUJKSADTM-DAFODLJHSA-N
SMILES
O=C(O)c1ccnc(-n2nccc2OCc2ccc(Cl)cc2/C=C/c2ccc(F)cc2)c1
Aliases
BDBM264035 (preferred) 2-[5-[[4-chloro-2-[(E)-2-(4-fluorophenyl)ethenyl]phenyl] methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid (source_name) BDBM264035 (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:BDBM264035 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM264035 Open - 10.7270/Q29Z9762
PubChem CID90205347 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)c1ccnc(-n2nccc2OCc2ccc(Cl)cc2/C=C/c2ccc(F)cc2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB012363/BDB012363.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB012363/BDB012363.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB012363/BDB012363.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB012363/BDB012363.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB012363/BDB012363.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM264035 IC50 550 nM Moderate DOI: 10.7270/Q29Z9762 1