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BDBM263981

E3L012313
Internal ID: BDB012313
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB012313/BDB012313.sdf
Basic Properties
Compound ID
E3L012313
Internal ID
BDB012313
Molecular formula
C15H10BrN3O2
Molecular weight
344.168000
Exact mass
342.995639
XLogP
3.3950
TPSA
68.0100
HBA / HBD
3 / 1
Rotatable bonds
3
Heavy atoms / rings
21 / 3
Activity summary
IC50 unknown 550.00000000 nM
1 activity record(s) imported
InChIKey
MITOFELVTHNBGA-UHFFFAOYSA-N
SMILES
O=C(O)c1ccnc(-n2nccc2-c2ccc(Br)cc2)c1
Aliases
BDBM263981 (preferred) 2-[5-(4-bromophenyl)-1H-pyrazol-1-yl]pyridine-4-carboxylic acid (source_name) BDBM263981 (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:BDBM263981 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM263981 Open - 10.7270/Q29Z9762
PubChem CID86725517 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)c1ccnc(-n2nccc2-c2ccc(Br)cc2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB012313/BDB012313.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB012313/BDB012313.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB012313/BDB012313.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB012313/BDB012313.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB012313/BDB012313.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM263981 IC50 550 nM Moderate DOI: 10.7270/Q29Z9762 1