< Back to small molecule database

BDBM50330346

E3L052880
Internal ID: BDB052880
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB052880/BDB052880.sdf
Basic Properties
Compound ID
E3L052880
Internal ID
BDB052880
Molecular formula
C32H32ClNO4
Molecular weight
530.064000
Exact mass
529.201986
XLogP
6.3850
TPSA
56.7900
HBA / HBD
5 / 1
Rotatable bonds
9
Heavy atoms / rings
38 / 5
Activity summary
IC50 unknown 2.00000000 nM
1 activity record(s) imported
InChIKey
MDNCEOVGVRNOIK-NAYUSWPISA-N
SMILES
COC[C@@H]1CNC[C@H](OCc2ccc3ccccc3c2)[C@H]1c1ccc(COC(=O)c2ccccc2Cl)cc1
Aliases
BDBM50330346 (preferred) 4-[(4R,5R)-3-(Methoxymethyl)-5-(2-naphthylmethoxy)piperidin-4-YL]benzyl 2-chlorobenzoate (source_name) BDBM50330346 (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:BDBM50330346 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50330346 Open - 10.1021/jm901885s PMID: 20731374
PubChem CID49867581 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC[C@@H]1CNC[C@H](OCc2ccc3ccccc3c2)[C@H]1c1ccc(COC(=O)c2ccccc2Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052880/BDB052880.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052880/BDB052880.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052880/BDB052880.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052880/BDB052880.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052880/BDB052880.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50330346 IC50 2 nM Very high DOI: 10.1021/jm901885s
PMID: 20731374 		1