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BDBM50153154

E3L046920
Internal ID: BDB046920
Activity data available Local docking-ready structure
Dock with P41229
Structure
/e3_file/ligand_db/generated/BDB046920/BDB046920.sdf
Basic Properties
Compound ID
E3L046920
Internal ID
BDB046920
Molecular formula
C15H14N4O
Molecular weight
266.304000
Exact mass
266.116761
XLogP
1.6079
TPSA
70.6700
HBA / HBD
4 / 2
Rotatable bonds
4
Heavy atoms / rings
20 / 3
Activity summary
IC50 unknown 440.00000000 nM
1 activity record(s) imported
InChIKey
YIEUEKVBIVGYSC-UHFFFAOYSA-N
SMILES
O=c1[nH]cnc2c(CNCc3ccccc3)nccc12
Aliases
BDBM50153154 (preferred) 8-[[(Phenylmethyl)amino]methyl]-1~{h}-Pyrido[3,4-D]pyrimidin-4-One (source_name) BDBM50153154 (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:BDBM50153154 medium
; target=Lysine-specific demethylase 5C
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50153154 Open - 10.1021/acs.jmedchem.5b01635 PMID: 26741168
PubChem CID135567116 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1[nH]cnc2c(CNCc3ccccc3)nccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046920/BDB046920.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046920/BDB046920.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046920/BDB046920.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046920/BDB046920.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046920/BDB046920.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5C
P41229
E3 ligase component 		BindingDB:BDBM50153154 IC50 440 nM Moderate DOI: 10.1021/acs.jmedchem.5b01635
PMID: 26741168 		1