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BDBM50002991

E3L043162
Internal ID: BDB043162
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043162/BDB043162.sdf
Basic Properties
Compound ID
E3L043162
Internal ID
BDB043162
Molecular formula
C42H59N7O7S
Molecular weight
806.043000
Exact mass
805.419668
XLogP
5.5675
TPSA
187.8700
HBA / HBD
10 / 5
Rotatable bonds
17
Heavy atoms / rings
57 / 5
Activity summary
IC50 unknown 230.00000000 nM
1 activity record(s) imported
InChIKey
LLNBNPMOZDFLAZ-ZYADHFCISA-N
SMILES
CC(C)(C)OC(=O)NC1CCN(C(=O)O[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)CCSc2ccccn2)CC1
Aliases
BDBM50002991 (preferred) BDBM50002991 (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:BDBM50002991 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50002991 Open - 10.1021/jm00097a010 PMID: 1404233
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)OC(=O)NC1CCN(C(=O)O[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)CCSc2ccccn2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043162/BDB043162.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043162/BDB043162.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043162/BDB043162.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043162/BDB043162.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043162/BDB043162.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50002991 IC50 230 nM Moderate DOI: 10.1021/jm00097a010
PMID: 1404233 		1