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BDBM50055916

E3L045051
Internal ID: BDB045051
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB045051/BDB045051.sdf
Basic Properties
Compound ID
E3L045051
Internal ID
BDB045051
Molecular formula
C17H18ClN3O2
Molecular weight
331.803000
Exact mass
331.108754
XLogP
2.7319
TPSA
74.2100
HBA / HBD
3 / 3
Rotatable bonds
5
Heavy atoms / rings
23 / 2
Activity summary
IC50 > 30000.00000000 nM
1 activity record(s) imported
InChIKey
OISMIYSGLIGDLD-UHFFFAOYSA-N
SMILES
COc1ccc(Cl)c(CC(=O)NC(=N)NCc2ccccc2)c1
Aliases
BDBM50055916 (preferred) N-(N'-benzylcarbamimidoyl)-2-(2-chloro-5-methoxyphenyl)acetamide (source_name) BDBM50055916 (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:BDBM50055916 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50055916 Open - 10.1016/j.bmcl.2014.07.054 PMID: 25086681
PubChem CID118709826 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(Cl)c(CC(=O)NC(=N)NCc2ccccc2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045051/BDB045051.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045051/BDB045051.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045051/BDB045051.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045051/BDB045051.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045051/BDB045051.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50055916 IC50 >30000 nM Low DOI: 10.1016/j.bmcl.2014.07.054
PMID: 25086681 		1