< Back to small molecule database

BDBM50055917

E3L045052
Internal ID: BDB045052
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB045052/BDB045052.sdf
Basic Properties
Compound ID
E3L045052
Internal ID
BDB045052
Molecular formula
C18H19ClN4O5
Molecular weight
406.826000
Exact mass
406.104397
XLogP
2.6487
TPSA
126.5800
HBA / HBD
6 / 3
Rotatable bonds
7
Heavy atoms / rings
28 / 2
Activity summary
IC50 > 30000.00000000 nM
1 activity record(s) imported
InChIKey
IAFNAOLFUJQPAB-UHFFFAOYSA-N
SMILES
COc1cc(CC(=O)NC(=N)NCc2ccccc2Cl)c([N+](=O)[O-])cc1OC
Aliases
BDBM50055917 (preferred) N-[N'-[(2-chlorophenyl)methyl]carbamimidoyl]-2-(4,5-dimethoxy-2-nitrophenyl)acetamide (source_name) BDBM50055917 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P00797 REN
Renin		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50055917 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50055917 Open - 10.1016/j.bmcl.2014.07.054 PMID: 25086681
PubChem CID118709825 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(CC(=O)NC(=N)NCc2ccccc2Cl)c([N+](=O)[O-])cc1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045052/BDB045052.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045052/BDB045052.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045052/BDB045052.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045052/BDB045052.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045052/BDB045052.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50055917 IC50 >30000 nM Low DOI: 10.1016/j.bmcl.2014.07.054
PMID: 25086681 		1