< Back to small molecule database

BDBM50158816

E3L047082
Internal ID: BDB047082
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB047082/BDB047082.sdf
Basic Properties
Compound ID
E3L047082
Internal ID
BDB047082
Molecular formula
C16H18N6O3
Molecular weight
342.359000
Exact mass
342.144038
XLogP
1.0514
TPSA
98.4200
HBA / HBD
8 / 1
Rotatable bonds
5
Heavy atoms / rings
25 / 4
Activity summary
IC50 < 100.00000000 nM
1 activity record(s) imported
InChIKey
GHYRIRPRPLDPMF-UHFFFAOYSA-N
SMILES
Oc1nc(Oc2cnn(CCN3CCOCC3)c2)nc2cnccc12
Aliases
BDBM50158816 (preferred) 2-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]oxy-3H-pyrido[3,4-d]pyrimidin-4-one (source_name) BDBM50158816 (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:BDBM50158816 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50158816 Open - 10.1021/acs.jmedchem.5b01758 PMID: 26710088
PubChem CID136048747 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Oc1nc(Oc2cnn(CCN3CCOCC3)c2)nc2cnccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047082/BDB047082.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047082/BDB047082.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047082/BDB047082.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047082/BDB047082.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047082/BDB047082.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM50158816 IC50 <100 nM High DOI: 10.1021/acs.jmedchem.5b01758
PMID: 26710088 		1