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1,7-Naphthyridine-2,4-diol

E3L059724
Internal ID: BDB059724
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB059724/BDB059724.sdf
Basic Properties
Compound ID
E3L059724
Internal ID
BDB059724
Molecular formula
C8H6N2O2
Molecular weight
162.148000
Exact mass
162.042927
XLogP
0.6287
TPSA
65.9800
HBA / HBD
3 / 2
Rotatable bonds
0
Heavy atoms / rings
12 / 2
Activity summary
IC50 unknown 6700.00000000 nM
1 activity record(s) imported
InChIKey
KIUIMHFSJVDAKN-UHFFFAOYSA-N
SMILES
O=c1cc(O)c2ccncc2[nH]1
Aliases
BDBM50534532 (preferred) 1,7-Naphthyridine-2,4-diol (source_name) BDBM50534532 (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:BDBM50534532 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50534532 Open - 10.1016/j.bmcl.2016.07.070 PMID: 27499454
PubChem CID54720991 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1cc(O)c2ccncc2[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059724/BDB059724.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059724/BDB059724.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059724/BDB059724.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059724/BDB059724.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059724/BDB059724.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM50534532 IC50 6700 nM Low DOI: 10.1016/j.bmcl.2016.07.070
PMID: 27499454 		1