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BDBM50014038

E3L043790
Internal ID: BDB043790
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043790/BDB043790.sdf
Basic Properties
Compound ID
E3L043790
Internal ID
BDB043790
Molecular formula
C29H46N2O7
Molecular weight
534.694000
Exact mass
534.330502
XLogP
2.5763
TPSA
153.0300
HBA / HBD
6 / 5
Rotatable bonds
17
Heavy atoms / rings
38 / 1
Activity summary
IC50 unknown 6.00000000 nM
1 activity record(s) imported
InChIKey
SJQDGCJFSZEKAG-ARLUFAQCSA-N
SMILES
CC[C@@H](C)CNC(=O)[C@@H](CC(O)[C@H](CC(C)C)NC(=O)C(C(=O)Cc1ccccc1)C(O)C(=O)O)C(C)C
Aliases
BDBM50014038 (preferred) 2-Hydroxy-3-[2-hydroxy-1-isobutyl-5-methyl-4-(2-methyl-butylcarbamoyl)-hexylcarbamoyl]-4-oxo-5-phenyl-pentanoic acid (source_name) BDBM50014038 (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:BDBM50014038 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50014038 Open - 10.1021/jm00167a009 PMID: 2184238
PubChem CID44276634 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@@H](C)CNC(=O)[C@@H](CC(O)[C@H](CC(C)C)NC(=O)C(C(=O)Cc1ccccc1)C(O)C(=O)O)C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043790/BDB043790.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043790/BDB043790.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043790/BDB043790.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043790/BDB043790.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043790/BDB043790.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50014038 IC50 6 nM Very high DOI: 10.1021/jm00167a009
PMID: 2184238 		1