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BDBM50023041

E3L044391
Internal ID: BDB044391
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044391/BDB044391.sdf
Basic Properties
Compound ID
E3L044391
Internal ID
BDB044391
Molecular formula
C32H51N5O5
Molecular weight
585.790000
Exact mass
585.389020
XLogP
4.2911
TPSA
145.4400
HBA / HBD
6 / 5
Rotatable bonds
16
Heavy atoms / rings
42 / 2
Activity summary
IC50 unknown 600.00000000 nM
1 activity record(s) imported
InChIKey
WYTJYTNQWLQXNY-WXIAYYLYSA-N
SMILES
CC(C)CCC[C@@H](O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
Aliases
BDBM50023041 (preferred) {1-[1-(2-Hydroxy-1-isobutyl-6-methyl-heptylcarbamoyl)-2-(1H-imidazol-4-yl)-ethylcarbamoyl]-2-phenyl-ethyl}-carbamic acid tert-butyl ester (source_name) BDBM50023041 (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:BDBM50023041 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50023041 Open - 10.1021/jm00392a015 PMID: 3305946
PubChem CID90663764 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)CCC[C@@H](O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044391/BDB044391.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044391/BDB044391.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044391/BDB044391.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044391/BDB044391.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044391/BDB044391.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50023041 IC50 600 nM Moderate DOI: 10.1021/jm00392a015
PMID: 3305946 		1