< Back to small molecule database

BDBM50084615

E3L045512
Internal ID: BDB045512
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB045512/BDB045512.sdf
Basic Properties
Compound ID
E3L045512
Internal ID
BDB045512
Molecular formula
C28H50N2O5S
Molecular weight
526.784000
Exact mass
526.344044
XLogP
4.2005
TPSA
118.7200
HBA / HBD
6 / 3
Rotatable bonds
15
Heavy atoms / rings
36 / 1
Activity summary
IC50 unknown 13.00000000 nM
2 activity record(s) imported
InChIKey
YMPLTFCIOBBXOA-FGQIZKSVSA-N
SMILES
CCCCNC(=O)C(C)C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(C(C)(C)C)c(OCS(C)(=O)=O)c1)C(C)C
Aliases
BDBM50084615 (preferred) 5-Amino-7-(4-tert-butyl-3-methanesulfonylmethoxy-benzyl)-4-hydroxy-2,8-dimethyl-nonanoic acid butylamide (source_name) BDBM50084615 (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:BDBM50084615 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50084615 Open - 10.1016/S0960-894X(97)10067-1; 10.1021/jm990412m PMID: 10669559
PubChem CID9849784 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCNC(=O)C(C)C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(C(C)(C)C)c(OCS(C)(=O)=O)c1)C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045512/BDB045512.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045512/BDB045512.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045512/BDB045512.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045512/BDB045512.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045512/BDB045512.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50084615 IC50 13 nM High DOI: 10.1021/jm990412m
PMID: 10669559 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50084615 IC50 13 nM High DOI: 10.1016/S0960-894X(97)10067-1 1