< Back to small molecule database

BDBM50006121

E3L043312
Internal ID: BDB043312
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043312/BDB043312.sdf
Basic Properties
Compound ID
E3L043312
Internal ID
BDB043312
Molecular formula
C35H50N4O6S
Molecular weight
654.874000
Exact mass
654.345106
XLogP
3.2821
TPSA
141.0900
HBA / HBD
8 / 4
Rotatable bonds
14
Heavy atoms / rings
46 / 5
Activity summary
IC50 unknown 120.00000000 nM
1 activity record(s) imported
InChIKey
VODBBWOBQAWRSZ-XDLVJANESA-N
SMILES
CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@@H]1[C@@H](C(=O)N2CCOCC2)[C@H]1c1ccccc1
Aliases
BDBM50006121 (preferred) BDBM50006121 (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:BDBM50006121 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50006121 Open - 10.1021/jm00088a005 PMID: 1588553
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](Cc1cscn1)NC(=O)[C@@H]1[C@@H](C(=O)N2CCOCC2)[C@H]1c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043312/BDB043312.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043312/BDB043312.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043312/BDB043312.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043312/BDB043312.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043312/BDB043312.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50006121 IC50 120 nM Moderate DOI: 10.1021/jm00088a005
PMID: 1588553 		1