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3H,4H-pyrido(3,4-d)pyrimidin-4-one

E3L046780
Internal ID: BDB046780
Activity data available Local docking-ready structure
Dock with P41229
Structure
/e3_file/ligand_db/generated/BDB046780/BDB046780.sdf
Basic Properties
Compound ID
E3L046780
Internal ID
BDB046780
Molecular formula
C7H5N3O
Molecular weight
147.137000
Exact mass
147.043262
XLogP
0.3181
TPSA
58.6400
HBA / HBD
3 / 1
Rotatable bonds
0
Heavy atoms / rings
11 / 2
Activity summary
IC50 unknown 2000.00000000 nM
1 activity record(s) imported
InChIKey
QMOPAFMMLWUTKI-UHFFFAOYSA-N
SMILES
O=c1[nH]cnc2cnccc12
Aliases
BDBM50150025 (preferred) 3H,4H-pyrido(3,4-d)pyrimidin-4-one (source_name) BDBM50150025 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P41229 KDM5C;DXS1272E;JARID1C;SMCX;XE169
Lysine-specific demethylase 5C		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50150025 medium
; target=Lysine-specific demethylase 5C
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50150025 Open - 10.1021/acs.jmedchem.5b01635 PMID: 26741168
PubChem CID135567106 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1[nH]cnc2cnccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046780/BDB046780.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046780/BDB046780.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046780/BDB046780.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046780/BDB046780.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046780/BDB046780.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5C
P41229
E3 ligase component 		BindingDB:BDBM50150025 IC50 2000 nM Low DOI: 10.1021/acs.jmedchem.5b01635
PMID: 26741168 		1