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BDBM50259423

E3L050093
Internal ID: BDB050093
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB050093/BDB050093.sdf
Basic Properties
Compound ID
E3L050093
Internal ID
BDB050093
Molecular formula
C33H38ClN3O4
Molecular weight
576.137000
Exact mass
575.255084
XLogP
5.0802
TPSA
72.0600
HBA / HBD
6 / 2
Rotatable bonds
12
Heavy atoms / rings
41 / 5
Activity summary
IC50 unknown 6.80000000 nM
2 activity record(s) imported
InChIKey
WIGCDOZNNROXAX-PDDLMNHVSA-N
SMILES
COc1ccccc1COCCCOc1ccc(C2=C(C(=O)N(C)Cc3ccccc3Cl)[C@H]3CNC[C@@H](C2)N3)cc1
Aliases
BDBM50259423 (preferred) (1R,5S)-N-[(2-chlorophenyl)methyl]-7-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-N-methyl-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide (source_name) BDBM50259423 (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:BDBM50259423 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50259423 Open - 10.1021/jm900022f PMID: 19358611
PubChem CID44157990 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccccc1COCCCOc1ccc(C2=C(C(=O)N(C)Cc3ccccc3Cl)[C@H]3CNC[C@@H](C2)N3)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050093/BDB050093.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050093/BDB050093.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050093/BDB050093.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050093/BDB050093.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050093/BDB050093.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50259423 IC50 129 nM Moderate DOI: 10.1021/jm900022f
PMID: 19358611 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50259423 IC50 6.8 nM Very high DOI: 10.1021/jm900022f
PMID: 19358611 		1