< Back to small molecule database

BDBM50003176

E3L043177
Internal ID: BDB043177
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043177/BDB043177.sdf
Basic Properties
Compound ID
E3L043177
Internal ID
BDB043177
Molecular formula
C42H63N5O11
Molecular weight
813.990000
Exact mass
813.452408
XLogP
2.3854
TPSA
202.1400
HBA / HBD
12 / 4
Rotatable bonds
10
Heavy atoms / rings
58 / 5
Activity summary
IC50 unknown 0.60000000 nM
1 activity record(s) imported
InChIKey
NEAFQQNIRKVTIZ-NLSCPPDKSA-N
SMILES
CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1COC(=O)CCC[C@H](CN2CCOCC2)OC(=O)[C@H](O)[C@H](CC2CCCCC2)NC1=O
Aliases
BDBM50003176 (preferred) BDBM50003176 (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:BDBM50003176 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50003176 Open - 10.1021/jm00099a004 PMID: 1433190
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1COC(=O)CCC[C@H](CN2CCOCC2)OC(=O)[C@H](O)[C@H](CC2CCCCC2)NC1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043177/BDB043177.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043177/BDB043177.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043177/BDB043177.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043177/BDB043177.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043177/BDB043177.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50003176 IC50 0.6 nM Very high DOI: 10.1021/jm00099a004
PMID: 1433190 		1