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BDBM50016052

E3L043912
Internal ID: BDB043912
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043912/BDB043912.sdf
Basic Properties
Compound ID
E3L043912
Internal ID
BDB043912
Molecular formula
C38H56N4O6
Molecular weight
664.888000
Exact mass
664.419986
XLogP
5.1979
TPSA
145.8600
HBA / HBD
6 / 5
Rotatable bonds
18
Heavy atoms / rings
48 / 2
Activity summary
IC50 unknown 7000.00000000 nM
1 activity record(s) imported
InChIKey
UYUVJSRSLLBWOG-BFBKQGLDSA-N
SMILES
CC(C)C[C@H](NC(=O)CC(O)[C@H](CC(C)C)NC(=O)C/C=C/[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccc1
Aliases
BDBM50016052 (preferred) (1-Benzyl-4-{1-[2-(1-benzylcarbamoyl-3-methyl-butylcarbamoyl)-1-hydroxy-ethyl]-3-methyl-butylcarbamoyl}-but-2-enyl)-carbamic acid tert-butyl ester (source_name) BDBM50016052 (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:BDBM50016052 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50016052 Open - 10.1021/jm00164a058 PMID: 2405159
PubChem CID44380936 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/C=C/[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043912/BDB043912.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043912/BDB043912.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043912/BDB043912.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043912/BDB043912.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043912/BDB043912.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50016052 IC50 7000 nM Low DOI: 10.1021/jm00164a058
PMID: 2405159 		1