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BDBM50533311

E3L059687
Internal ID: BDB059687
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB059687/BDB059687.sdf
Basic Properties
Compound ID
E3L059687
Internal ID
BDB059687
Molecular formula
C11H10N4O
Molecular weight
214.228000
Exact mass
214.085461
XLogP
0.7731
TPSA
73.9500
HBA / HBD
3 / 1
Rotatable bonds
0
Heavy atoms / rings
16 / 3
Activity summary
IC50 unknown 22500.00000000 nM
2 activity record(s) imported
InChIKey
SUWNMNSXNZSEHQ-UHFFFAOYSA-N
SMILES
N#Cc1ncn2c(=O)c3c([nH]c12)CCCC3
Aliases
BDBM50533311 (preferred) 9-oxo-5,6,7,8-tetrahydro-4H-imidazo[5,1-b]quinazoline-3-carbonitrile (source_name) BDBM50533311 (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:BDBM50533311 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50533311 Open - 10.1016/j.bmcl.2016.07.026 PMID: 27476424
PubChem CID155560773 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#Cc1ncn2c(=O)c3c([nH]c12)CCCC3 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059687/BDB059687.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059687/BDB059687.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059687/BDB059687.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059687/BDB059687.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059687/BDB059687.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM50533311 IC50 22500 nM Low DOI: 10.1016/j.bmcl.2016.07.026
PMID: 27476424 		2 source records