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4-Hydroxy-2-oxo-1,2-dihydroquinoline-3-carbonitrile

E3L059722
Internal ID: BDB059722
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB059722/BDB059722.sdf
Basic Properties
Compound ID
E3L059722
Internal ID
BDB059722
Molecular formula
C10H6N2O2
Molecular weight
186.170000
Exact mass
186.042927
XLogP
1.1054
TPSA
76.8800
HBA / HBD
3 / 2
Rotatable bonds
0
Heavy atoms / rings
14 / 2
Activity summary
IC50 > 25000.00000000 nM
1 activity record(s) imported
InChIKey
CRRUFISVDCIBAP-UHFFFAOYSA-N
SMILES
N#Cc1c(O)c2ccccc2[nH]c1=O
Aliases
BDBM50534530 (preferred) 4-Hydroxy-2-oxo-1,2-dihydroquinoline-3-carbonitrile (source_name) BDBM50534530 (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:BDBM50534530 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50534530 Open - 10.1016/j.bmcl.2016.07.070 PMID: 27499454
PubChem CID54694513 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#Cc1c(O)c2ccccc2[nH]c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059722/BDB059722.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059722/BDB059722.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059722/BDB059722.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059722/BDB059722.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059722/BDB059722.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM50534530 IC50 >25000 nM Low DOI: 10.1016/j.bmcl.2016.07.070
PMID: 27499454 		1