< Back to small molecule database

BDBM50022031

E3L044096
Internal ID: BDB044096
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044096/BDB044096.sdf
Basic Properties
Compound ID
E3L044096
Internal ID
BDB044096
Molecular formula
C36H57N7O10S
Molecular weight
779.958000
Exact mass
779.388762
XLogP
1.3898
TPSA
258.0100
HBA / HBD
10 / 8
Rotatable bonds
21
Heavy atoms / rings
54 / 2
Activity summary
IC50 unknown 92.00000000 nM
2 activity record(s) imported
InChIKey
PBTWZOFMDLMSBT-XOYGGWQXSA-N
SMILES
CC(C)CC(NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(O)CC(=O)N[C@@H](CC(C)C)C(=O)NCCS(=O)(=O)O
Aliases
BDBM50022031 (preferred) BDBM50022031 (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:BDBM50022031 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50022031 Open - 10.1021/jm00118a009 PMID: 3050088
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)CC(NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(O)CC(=O)N[C@@H](CC(C)C)C(=O)NCCS(=O)(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044096/BDB044096.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044096/BDB044096.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044096/BDB044096.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044096/BDB044096.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044096/BDB044096.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50022031 IC50 92 nM High DOI: 10.1021/jm00118a009
PMID: 3050088 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50022031 IC50 350 nM Moderate DOI: 10.1021/jm00118a009
PMID: 3050088 		1