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BDBM50022879

E3L044280
Internal ID: BDB044280
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044280/BDB044280.sdf
Basic Properties
Compound ID
E3L044280
Internal ID
BDB044280
Molecular formula
C32H49N5O5S
Molecular weight
615.841000
Exact mass
615.345441
XLogP
4.1406
TPSA
145.4400
HBA / HBD
7 / 5
Rotatable bonds
14
Heavy atoms / rings
43 / 3
Activity summary
IC50 unknown 150.00000000 nM
1 activity record(s) imported
InChIKey
VOFAPLZQUCFEQV-LJWNLINESA-N
SMILES
CC(C)SC[C@H](O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C1CCCCC1
Aliases
BDBM50022879 (preferred) BDBM50022879 (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:BDBM50022879 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50022879 Open - 10.1021/jm00398a008 PMID: 3279206
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)SC[C@H](O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C1CCCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044280/BDB044280.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044280/BDB044280.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044280/BDB044280.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044280/BDB044280.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044280/BDB044280.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50022879 IC50 150 nM Moderate DOI: 10.1021/jm00398a008
PMID: 3279206 		1