< Back to small molecule database

BDBM50012251

E3L043717
Internal ID: BDB043717
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043717/BDB043717.sdf
Basic Properties
Compound ID
E3L043717
Internal ID
BDB043717
Molecular formula
C36H55N7O10S
Molecular weight
777.942000
Exact mass
777.373112
XLogP
0.0074
TPSA
252.3800
HBA / HBD
10 / 8
Rotatable bonds
20
Heavy atoms / rings
54 / 4
Activity summary
IC50 unknown 0.23000000 nM
1 activity record(s) imported
InChIKey
LCGRSLFZYGRZGX-BDTNELKKSA-N
SMILES
CC(C)C[C@@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)C(NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)NC(Cc1cnc[nH]1)C(=O)O
Aliases
BDBM50012251 (preferred) BDBM50012251 (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:BDBM50012251 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50012251 Open - 10.1021/jm00111a002 PMID: 2066966
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(NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)NC(Cc1cnc[nH]1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043717/BDB043717.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043717/BDB043717.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043717/BDB043717.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043717/BDB043717.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043717/BDB043717.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50012251 IC50 0.23 nM Very high DOI: 10.1021/jm00111a002
PMID: 2066966 		1