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BDBM50290645

E3L051158
Internal ID: BDB051158
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB051158/BDB051158.sdf
Basic Properties
Compound ID
E3L051158
Internal ID
BDB051158
Molecular formula
C25H42N2O5
Molecular weight
450.620000
Exact mass
450.309372
XLogP
3.0739
TPSA
110.8800
HBA / HBD
6 / 3
Rotatable bonds
15
Heavy atoms / rings
32 / 1
Activity summary
IC50 unknown 37.00000000 nM
1 activity record(s) imported
InChIKey
OLMQMOJNMDACJI-VLSUOOLDSA-N
SMILES
CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@H](Cc1cccc(OCC(=O)OC)c1)C(C)C
Aliases
BDBM50290645 (preferred) [3-((2S,4S,5S,7R)-4-Amino-7-butylcarbamoyl-5-hydroxy-2-isopropyl-octyl)-phenoxy]-acetic acid methyl ester (source_name) BDBM50290645 (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:BDBM50290645 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50290645 Open - 10.1016/S0960-894X(97)10067-1
PubChem CID10366523 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@H](Cc1cccc(OCC(=O)OC)c1)C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051158/BDB051158.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051158/BDB051158.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051158/BDB051158.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051158/BDB051158.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051158/BDB051158.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50290645 IC50 37 nM High DOI: 10.1016/S0960-894X(97)10067-1 1