< Back to small molecule database

BDBM50259417

E3L050087
Internal ID: BDB050087
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB050087/BDB050087.sdf
Basic Properties
Compound ID
E3L050087
Internal ID
BDB050087
Molecular formula
C34H39N3O5
Molecular weight
569.702000
Exact mass
569.288971
XLogP
4.3435
TPSA
89.1300
HBA / HBD
6 / 2
Rotatable bonds
12
Heavy atoms / rings
42 / 5
Activity summary
IC50 unknown 458.00000000 nM
2 activity record(s) imported
InChIKey
QKIXHMCRPGXZIK-GRKNLSHJSA-N
SMILES
COc1ccccc1COCCCOc1ccc(C2=C(C(=O)NCc3ccccc3)[C@H]3CN(C(C)=O)C[C@@H](C2)N3)cc1
Aliases
BDBM50259417 (preferred) (1R,5S)-3-acetyl-N-benzyl-7-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide (source_name) BDBM50259417 (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:BDBM50259417 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50259417 Open - 10.1021/jm900022f PMID: 19358611
PubChem CID44158124 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccccc1COCCCOc1ccc(C2=C(C(=O)NCc3ccccc3)[C@H]3CN(C(C)=O)C[C@@H](C2)N3)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050087/BDB050087.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050087/BDB050087.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050087/BDB050087.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050087/BDB050087.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050087/BDB050087.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50259417 IC50 7500 nM Low DOI: 10.1021/jm900022f
PMID: 19358611 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50259417 IC50 458 nM Moderate DOI: 10.1021/jm900022f
PMID: 19358611 		1