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BDBM50298189

E3L051382
Internal ID: BDB051382
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB051382/BDB051382.sdf
Basic Properties
Compound ID
E3L051382
Internal ID
BDB051382
Molecular formula
C26H43N3O5
Molecular weight
477.646000
Exact mass
477.320271
XLogP
3.2531
TPSA
92.6200
HBA / HBD
7 / 2
Rotatable bonds
15
Heavy atoms / rings
34 / 2
Activity summary
IC50 unknown 1000.00000000 nM
1 activity record(s) imported
InChIKey
XSADWEMTXXHHFZ-HJNYFJLDSA-N
SMILES
CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1CN(C(C)C)C(c2ccc(OC)c(OCCCOC)c2)=N1
Aliases
BDBM50298189 (preferred) (2R,4S)-N-butyl-4-hydroxy-4-((S)-1-isopropyl-2-(4-methoxy-3-(3-methoxypropoxy)phenyl)-4,5-dihydro-1H-imidazol-4-yl)-2-methylbutanamide (source_name) BDBM50298189 (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:BDBM50298189 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50298189 Open - 10.1016/j.bmcl.2009.05.128 PMID: 19615901
PubChem CID45271109 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]1CN(C(C)C)C(c2ccc(OC)c(OCCCOC)c2)=N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051382/BDB051382.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051382/BDB051382.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051382/BDB051382.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051382/BDB051382.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051382/BDB051382.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50298189 IC50 1000 nM Moderate DOI: 10.1016/j.bmcl.2009.05.128
PMID: 19615901 		1