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BDBM50298198

E3L051391
Internal ID: BDB051391
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB051391/BDB051391.sdf
Basic Properties
Compound ID
E3L051391
Internal ID
BDB051391
Molecular formula
C25H42BrN3O5
Molecular weight
544.531000
Exact mass
543.230784
XLogP
3.3457
TPSA
114.1200
HBA / HBD
6 / 3
Rotatable bonds
16
Heavy atoms / rings
34 / 1
Activity summary
IC50 unknown 8.00000000 nM
2 activity record(s) imported
InChIKey
FLYYEPGUPIYISO-COPCDDAFSA-N
SMILES
CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)CN(C(=O)c1ccc(Br)c(OCCCOC)c1)C(C)C
Aliases
BDBM50298198 (preferred) N-((2S,3S,5R)-2-amino-6-(butylamino)-3-hydroxy-5-methyl-6-oxohexyl)-4-bromo-N-isopropyl-3-(3-methoxypropoxy)benzamide (source_name) BDBM50298198 (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:BDBM50298198 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50298198 Open - 10.1016/j.bmcl.2009.05.128 PMID: 19615901
PubChem CID45271093 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)CN(C(=O)c1ccc(Br)c(OCCCOC)c1)C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051391/BDB051391.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051391/BDB051391.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051391/BDB051391.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051391/BDB051391.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051391/BDB051391.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50298198 IC50 8 nM Very high DOI: 10.1016/j.bmcl.2009.05.128
PMID: 19615901 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50298198 IC50 21 nM High DOI: 10.1016/j.bmcl.2009.05.128
PMID: 19615901 		1