< Back to small molecule database

BDBM50153152

E3L046918
Internal ID: BDB046918
Activity data available Local docking-ready structure
Dock with P41229
Structure
/e3_file/ligand_db/generated/BDB046918/BDB046918.sdf
Basic Properties
Compound ID
E3L046918
Internal ID
BDB046918
Molecular formula
C13H17N5O
Molecular weight
259.313000
Exact mass
259.143310
XLogP
0.0655
TPSA
65.1200
HBA / HBD
5 / 1
Rotatable bonds
2
Heavy atoms / rings
19 / 3
Activity summary
IC50 unknown 1300.00000000 nM
1 activity record(s) imported
InChIKey
DTTVPSIXIYXSPM-UHFFFAOYSA-N
SMILES
CN1CCN(Cc2nccc3c(=O)[nH]cnc23)CC1
Aliases
BDBM50153152 (preferred) 8-[(4-methylpiperazin-1-yl)methyl]-3H-pyrido[3,4-d]pyrimidin-4-one (source_name) BDBM50153152 (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:BDBM50153152 medium
; target=Lysine-specific demethylase 5C
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50153152 Open - 10.1021/acs.jmedchem.5b01635 PMID: 26741168
PubChem CID137175086 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCN(Cc2nccc3c(=O)[nH]cnc23)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046918/BDB046918.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046918/BDB046918.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046918/BDB046918.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046918/BDB046918.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046918/BDB046918.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5C
P41229
E3 ligase component 		BindingDB:BDBM50153152 IC50 1300 nM Low DOI: 10.1021/acs.jmedchem.5b01635
PMID: 26741168 		1