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BDBM50405639

E3L055230
Internal ID: BDB055230
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB055230/BDB055230.sdf
Basic Properties
Compound ID
E3L055230
Internal ID
BDB055230
Molecular formula
C34H53N5O6
Molecular weight
627.827000
Exact mass
627.399584
XLogP
3.7961
TPSA
165.6700
HBA / HBD
7 / 6
Rotatable bonds
15
Heavy atoms / rings
45 / 3
Activity summary
IC50 unknown 95.00000000 nM
1 activity record(s) imported
InChIKey
RRTBHYJKYDWRDY-MYSYHGOYSA-N
SMILES
CC(C)C[C@@H](O)[C@@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
Aliases
BDBM50405639 (preferred) BDBM50405639 (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:BDBM50405639 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50405639 Open - 10.1021/jm00120a005 PMID: 3143009
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)C[C@@H](O)[C@@H](O)[C@H](CC1CCCCC1)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/BDB055230/BDB055230.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055230/BDB055230.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055230/BDB055230.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055230/BDB055230.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055230/BDB055230.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50405639 IC50 95 nM High DOI: 10.1021/jm00120a005
PMID: 3143009 		1