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BDBM50608074

E3L063000
Internal ID: BDB063000
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB063000/BDB063000.sdf
Basic Properties
Compound ID
E3L063000
Internal ID
BDB063000
Molecular formula
C13H14N2O
Molecular weight
214.268000
Exact mass
214.110613
XLogP
2.1965
TPSA
52.8900
HBA / HBD
3 / 1
Rotatable bonds
1
Heavy atoms / rings
16 / 2
Activity summary
IC50 unknown 238.00000000 nM
1 activity record(s) imported
InChIKey
OACFJJZQWRYAJI-UHFFFAOYSA-N
SMILES
CCC1=C(C)NC2=C(C#N)C(C)=CC2C1=O
Aliases
BDBM50608074 (preferred) 3-Ethyl-2,6-dimethyl-4-oxo-1,4a-dihydrocyclopenta[b]pyridine-7-carbonitrile (source_name) BDBM50608074 (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:BDBM50608074 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50608074 Open - 10.7270/Q2HQ444G PMID: 34591474
PubChem CID171342646 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC1=C(C)NC2=C(C#N)C(C)=CC2C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063000/BDB063000.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063000/BDB063000.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063000/BDB063000.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063000/BDB063000.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063000/BDB063000.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM50608074 IC50 238 nM Moderate DOI: 10.7270/Q2HQ444G
PMID: 34591474 		1