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BDBM50022629

E3L044213
Internal ID: BDB044213
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044213/BDB044213.sdf
Basic Properties
Compound ID
E3L044213
Internal ID
BDB044213
Molecular formula
C29H55N3O6
Molecular weight
541.774000
Exact mass
541.409086
XLogP
3.9012
TPSA
136.9900
HBA / HBD
6 / 5
Rotatable bonds
16
Heavy atoms / rings
38 / 1
Activity summary
IC50 unknown 2.00000000 nM
1 activity record(s) imported
InChIKey
OAFXIYWBKGSXMT-WBAQKLHDSA-N
SMILES
CCOC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
Aliases
BDBM50022629 (preferred) N-(Ethoxycarbonyl)-L-Leucyl-N-[(1r,2s,3s)-1-(Cyclohexylmethyl)-2,3-Dihydroxy-5-Methylhexyl]-L-Leucinamide (source_name) BDBM50022629 (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:BDBM50022629 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50022629 Open - 10.1021/jm00120a005 PMID: 3143009
PubChem CID447925 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044213/BDB044213.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044213/BDB044213.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044213/BDB044213.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044213/BDB044213.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044213/BDB044213.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50022629 IC50 2 nM Very high DOI: 10.1021/jm00120a005
PMID: 3143009 		1