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BDBM50016043

E3L043903
Internal ID: BDB043903
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043903/BDB043903.sdf
Basic Properties
Compound ID
E3L043903
Internal ID
BDB043903
Molecular formula
C48H60N4O7
Molecular weight
805.029000
Exact mass
804.446200
XLogP
6.4714
TPSA
162.9300
HBA / HBD
7 / 5
Rotatable bonds
23
Heavy atoms / rings
59 / 4
Activity summary
IC50 unknown 23000.00000000 nM
1 activity record(s) imported
InChIKey
ZXXKPIAHQXQGAL-CMPYQDEGSA-N
SMILES
CC(C)C[C@H](NC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@@H](CC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)Cc1ccccc1)C(=O)NCc1ccccc1
Aliases
BDBM50016043 (preferred) (1-Benzyl-4-{1-[2-(1-benzylcarbamoyl-3-methyl-butylcarbamoyl)-1-hydroxy-ethyl]-3-methyl-butylcarbamoyl}-2-oxo-5-phenyl-pentyl)-carbamic acid benzyl ester (source_name) BDBM50016043 (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:BDBM50016043 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50016043 Open - 10.1021/jm00164a058 PMID: 2405159
PubChem CID44380689 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)C[C@H](NC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@@H](CC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)Cc1ccccc1)C(=O)NCc1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043903/BDB043903.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043903/BDB043903.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043903/BDB043903.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043903/BDB043903.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043903/BDB043903.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50016043 IC50 23000 nM Low DOI: 10.1021/jm00164a058
PMID: 2405159 		1