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BDBM50534527

E3L059719
Internal ID: BDB059719
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB059719/BDB059719.sdf
Basic Properties
Compound ID
E3L059719
Internal ID
BDB059719
Molecular formula
C16H13N3O3
Molecular weight
295.298000
Exact mass
295.095691
XLogP
1.5587
TPSA
95.0800
HBA / HBD
4 / 3
Rotatable bonds
3
Heavy atoms / rings
22 / 3
Activity summary
IC50 > 25000.00000000 nM
1 activity record(s) imported
InChIKey
NOKWCFNETMMJCB-UHFFFAOYSA-N
SMILES
O=C(NCc1ccccc1)c1c(O)c2ccncc2[nH]c1=O
Aliases
BDBM50534527 (preferred) N-benzyl-4-hydroxy-2-oxo-1H-1,7-naphthyridine-3-carboxamide (source_name) BDBM50534527 (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:BDBM50534527 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50534527 Open - 10.1016/j.bmcl.2016.07.070 PMID: 27499454
PubChem CID155560285 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NCc1ccccc1)c1c(O)c2ccncc2[nH]c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059719/BDB059719.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059719/BDB059719.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059719/BDB059719.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059719/BDB059719.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059719/BDB059719.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM50534527 IC50 >25000 nM Low DOI: 10.1016/j.bmcl.2016.07.070
PMID: 27499454 		1