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BDBM50158828

E3L047086
Internal ID: BDB047086
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB047086/BDB047086.sdf
Basic Properties
Compound ID
E3L047086
Internal ID
BDB047086
Molecular formula
C11H12N4O
Molecular weight
216.244000
Exact mass
216.101111
XLogP
1.4804
TPSA
63.2100
HBA / HBD
4 / 0
Rotatable bonds
2
Heavy atoms / rings
16 / 2
Activity summary
IC50 unknown 324.00000000 nM
3 activity record(s) imported
InChIKey
NIROIUUITQXVHP-UHFFFAOYSA-N
SMILES
CCc1c(C)nc2c(C#N)cnn2c1OC
Aliases
BDBM50158828 (preferred) 6-Ethyl-7-methoxy-5-methylpyrazolo[1,5-a]pyrimidine-3-carbonitrile (source_name) BDBM50158828 (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:BDBM50158828 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50158828 Open - 10.1021/acs.jmedchem.5b01758; 10.1016/j.bmcl.2016.07.026 PMID: 26710088; 27476424
PubChem CID78426128 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1c(C)nc2c(C#N)cnn2c1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047086/BDB047086.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047086/BDB047086.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047086/BDB047086.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047086/BDB047086.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047086/BDB047086.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM50158828 IC50 324 nM Moderate DOI: 10.1016/j.bmcl.2016.07.026
PMID: 27476424 		2 source records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM50158828 IC50 <1000 nM Uncertain DOI: 10.1021/acs.jmedchem.5b01758
PMID: 26710088 		1