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2-(Trifluoromethyl)-pyrido[3,4-d]pyrimidin-4(3H)-one

E3L059717
Internal ID: BDB059717
Activity data available Local docking-ready structure
Dock with P29375 Dock with Q8NHM5
Structure
/e3_file/ligand_db/generated/BDB059717/BDB059717.sdf
Basic Properties
Compound ID
E3L059717
Internal ID
BDB059717
Molecular formula
C8H4F3N3O
Molecular weight
215.134000
Exact mass
215.030646
XLogP
1.3369
TPSA
58.6400
HBA / HBD
3 / 1
Rotatable bonds
0
Heavy atoms / rings
15 / 2
Activity summary
IC50 unknown 160.00000000 nM
2 activity record(s) imported
InChIKey
XRSGBIHEPAYDKE-UHFFFAOYSA-N
SMILES
O=c1[nH]c(C(F)(F)F)nc2cnccc12
Aliases
BDBM50534525 (preferred) 2-(Trifluoromethyl)-pyrido[3,4-d]pyrimidin-4(3H)-one (source_name) BDBM50534525 (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:BDBM50534525 medium
; target=Lysine-specific demethylase 5A
Q8NHM5 KDM2B;CXXC2;FBL10;FBXL10;JHDM1B;NDY1;PCCX2
Lysine-specific demethylase 2B		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50534525 medium
; target=Lysine-specific demethylase 2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50534525 Open - 10.1016/j.bmcl.2016.07.070 PMID: 27499454
PubChem CID136165229 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1[nH]c(C(F)(F)F)nc2cnccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059717/BDB059717.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059717/BDB059717.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059717/BDB059717.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059717/BDB059717.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059717/BDB059717.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 2B
Q8NHM5
E3 ligase component 		BindingDB:BDBM50534525 IC50 >25000 nM Low DOI: 10.1016/j.bmcl.2016.07.070
PMID: 27499454 		1
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM50534525 IC50 160 nM Moderate DOI: 10.1016/j.bmcl.2016.07.070
PMID: 27499454 		1