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BDBM50533306

E3L059682
Internal ID: BDB059682
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB059682/BDB059682.sdf
Basic Properties
Compound ID
E3L059682
Internal ID
BDB059682
Molecular formula
C14H19N5O
Molecular weight
273.340000
Exact mass
273.158960
XLogP
0.8001
TPSA
66.3300
HBA / HBD
4 / 0
Rotatable bonds
4
Heavy atoms / rings
20 / 2
Activity summary
IC50 unknown 3090.00000000 nM
2 activity record(s) imported
InChIKey
RLGIHCMKXZCXMN-UHFFFAOYSA-N
SMILES
CCc1c(C)n(CCN(C)C)c2c(C#N)cnn2c1=O
Aliases
BDBM50533306 (preferred) 4-(2-(Dimethylamino)ethyl)-6-ethyl-5-methyl-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile (source_name) BDBM50533306 (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:BDBM50533306 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50533306 Open - 10.1016/j.bmcl.2016.07.026 PMID: 27476424
PubChem CID78426132 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1c(C)n(CCN(C)C)c2c(C#N)cnn2c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059682/BDB059682.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059682/BDB059682.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059682/BDB059682.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059682/BDB059682.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059682/BDB059682.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM50533306 IC50 3090 nM Low DOI: 10.1016/j.bmcl.2016.07.026
PMID: 27476424 		2 source records