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BDBM50153156

E3L046922
Internal ID: BDB046922
Activity data available Local docking-ready structure
Dock with P41229
Structure
/e3_file/ligand_db/generated/BDB046922/BDB046922.sdf
Basic Properties
Compound ID
E3L046922
Internal ID
BDB046922
Molecular formula
C11H9N5O
Molecular weight
227.227000
Exact mass
227.080710
XLogP
0.7186
TPSA
76.4600
HBA / HBD
4 / 1
Rotatable bonds
1
Heavy atoms / rings
17 / 3
Activity summary
IC50 unknown 103400.00000000 nM
1 activity record(s) imported
InChIKey
DMMISSNNHDAJFZ-UHFFFAOYSA-N
SMILES
Cn1ccc(-c2nccc3c(=O)[nH]cnc23)n1
Aliases
BDBM50153156 (preferred) 8-(1-methylpyrazol-3-yl)-3H-pyrido[3,4-d]pyrimidin-4-one (source_name) BDBM50153156 (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:BDBM50153156 medium
; target=Lysine-specific demethylase 5C
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50153156 Open - 10.1021/acs.jmedchem.5b01635 PMID: 26741168
PubChem CID137175084 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1ccc(-c2nccc3c(=O)[nH]cnc23)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046922/BDB046922.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046922/BDB046922.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046922/BDB046922.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046922/BDB046922.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046922/BDB046922.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5C
P41229
E3 ligase component 		BindingDB:BDBM50153156 IC50 103400 nM Low DOI: 10.1021/acs.jmedchem.5b01635
PMID: 26741168 		1