< Back to small molecule database

BDBM50036979

E3L044696
Internal ID: BDB044696
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044696/BDB044696.sdf
Basic Properties
Compound ID
E3L044696
Internal ID
BDB044696
Molecular formula
C43H70N6O7S
Molecular weight
815.135000
Exact mass
814.502670
XLogP
5.5590
TPSA
174.6100
HBA / HBD
10 / 4
Rotatable bonds
24
Heavy atoms / rings
57 / 3
Activity summary
IC50 unknown 1.30000000 nM
1 activity record(s) imported
InChIKey
YWAYOYLOKCMYQB-MQDBWYGVSA-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](C(=O)NCCCNC(=NC#N)SC)C(C)C
Aliases
BDBM50036979 (preferred) BDBM50036979 (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:BDBM50036979 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50036979 Open - 10.1021/jm00045a003 PMID: 7932521
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](C(=O)NCCCNC(=NC#N)SC)C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044696/BDB044696.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044696/BDB044696.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044696/BDB044696.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044696/BDB044696.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044696/BDB044696.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50036979 IC50 1.3 nM Very high DOI: 10.1021/jm00045a003
PMID: 7932521 		1