< Back to small molecule database

BDBM50006189

E3L043380
Internal ID: BDB043380
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043380/BDB043380.sdf
Basic Properties
Compound ID
E3L043380
Internal ID
BDB043380
Molecular formula
C44H68N4O8
Molecular weight
781.048000
Exact mass
780.503715
XLogP
6.3793
TPSA
148.5500
HBA / HBD
9 / 3
Rotatable bonds
23
Heavy atoms / rings
56 / 4
Activity summary
IC50 unknown 0.90000000 nM
2 activity record(s) imported
InChIKey
SECKIHGGZQDWLE-LSLOANPCSA-N
SMILES
CCCC[C@H](O[C@@H](Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@H](NC(=O)OCCc1ccccn1)C(C)C
Aliases
BDBM50006189 (preferred) BDBM50006189 (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:BDBM50006189 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50006189 Open - 10.1021/jm00088a007 PMID: 1588555
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCC[C@H](O[C@@H](Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@H](NC(=O)OCCc1ccccn1)C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043380/BDB043380.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043380/BDB043380.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043380/BDB043380.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043380/BDB043380.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043380/BDB043380.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50006189 IC50 40 nM High DOI: 10.1021/jm00088a007
PMID: 1588555 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50006189 IC50 0.9 nM Very high DOI: 10.1021/jm00088a007
PMID: 1588555 		1