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BDBM50534528

E3L059720
Internal ID: BDB059720
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB059720/BDB059720.sdf
Basic Properties
Compound ID
E3L059720
Internal ID
BDB059720
Molecular formula
C12H13N3O3
Molecular weight
247.254000
Exact mass
247.095691
XLogP
0.7669
TPSA
95.0800
HBA / HBD
4 / 3
Rotatable bonds
2
Heavy atoms / rings
18 / 2
Activity summary
IC50 unknown 400.00000000 nM
1 activity record(s) imported
InChIKey
HFJTWTAUIITCDF-UHFFFAOYSA-N
SMILES
CC(C)NC(=O)c1c(O)c2ccncc2[nH]c1=O
Aliases
BDBM50534528 (preferred) 4-hydroxy-N-isopropyl-2-oxo-1,2-dihydro-1,7-naphthyridine-3-carboxamide (source_name) BDBM50534528 (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:BDBM50534528 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50534528 Open - 10.1016/j.bmcl.2016.07.070 PMID: 27499454
PubChem CID155542131 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)NC(=O)c1c(O)c2ccncc2[nH]c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059720/BDB059720.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059720/BDB059720.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059720/BDB059720.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059720/BDB059720.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059720/BDB059720.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM50534528 IC50 400 nM Moderate DOI: 10.1016/j.bmcl.2016.07.070
PMID: 27499454 		1