< Back to small molecule database

BDBM50006860

E3L043445
Internal ID: BDB043445
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043445/BDB043445.sdf
Basic Properties
Compound ID
E3L043445
Internal ID
BDB043445
Molecular formula
C35H58N5O7PS
Molecular weight
723.918000
Exact mass
723.379457
XLogP
5.1347
TPSA
185.1300
HBA / HBD
10 / 6
Rotatable bonds
20
Heavy atoms / rings
49 / 3
Activity summary
IC50 unknown 0.91000000 nM
1 activity record(s) imported
InChIKey
IKQAPARFDOBBMW-QEUNAIBPSA-N
SMILES
CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1csc(N)n1)NC(=O)[C@H](Cc1ccccc1)NP(=O)(OC(C)C)OC(C)C
Aliases
BDBM50006860 (preferred) BDBM50006860 (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:BDBM50006860 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50006860 Open - 10.1021/jm00092a006 PMID: 1635057
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](Cc1csc(N)n1)NC(=O)[C@H](Cc1ccccc1)NP(=O)(OC(C)C)OC(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043445/BDB043445.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043445/BDB043445.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043445/BDB043445.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043445/BDB043445.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043445/BDB043445.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50006860 IC50 0.91 nM Very high DOI: 10.1021/jm00092a006
PMID: 1635057 		1