< Back to small molecule database

BDBM50405545

E3L055227
Internal ID: BDB055227
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB055227/BDB055227.sdf
Basic Properties
Compound ID
E3L055227
Internal ID
BDB055227
Molecular formula
C33H51N5O5S
Molecular weight
629.868000
Exact mass
629.361091
XLogP
4.5307
TPSA
145.4400
HBA / HBD
7 / 5
Rotatable bonds
15
Heavy atoms / rings
44 / 3
Activity summary
IC50 unknown 35.00000000 nM
2 activity record(s) imported
InChIKey
UNAFQCIXSQAJHJ-DZUOILHNSA-N
SMILES
CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)[C@@H](O)CSC1CCCCC1
Aliases
BDBM50405545 (preferred) BDBM50405545 (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:BDBM50405545 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50405545 Open - 10.1021/jm00392a015 PMID: 3305946
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)[C@@H](O)CSC1CCCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055227/BDB055227.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055227/BDB055227.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055227/BDB055227.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055227/BDB055227.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055227/BDB055227.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50405545 IC50 35 nM High DOI: 10.1021/jm00392a015
PMID: 3305946 		2 source records