< Back to small molecule database

BDBM50023055

E3L044405
Internal ID: BDB044405
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044405/BDB044405.sdf
Basic Properties
Compound ID
E3L044405
Internal ID
BDB044405
Molecular formula
C48H64F2N4O8
Molecular weight
863.056000
Exact mass
862.469221
XLogP
6.4960
TPSA
172.1600
HBA / HBD
8 / 5
Rotatable bonds
22
Heavy atoms / rings
62 / 3
Activity summary
Ki unknown 16000.00000000 nM
1 activity record(s) imported
InChIKey
XMYMUHOXTXIOOE-WIHMTQGUSA-N
SMILES
COC(=O)[C@@H](/C=C/[C@H](CC(C)C)NC(=O)C(F)(F)[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)Cc1ccccc1
Aliases
BDBM50023055 (preferred) BDBM50023055 (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:BDBM50023055 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50023055 Open - 10.1021/jm00392a016 PMID: 3305947
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)[C@@H](/C=C/[C@H](CC(C)C)NC(=O)C(F)(F)[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)Cc1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044405/BDB044405.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044405/BDB044405.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044405/BDB044405.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044405/BDB044405.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044405/BDB044405.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50023055 Ki 16000 nM Low DOI: 10.1021/jm00392a016
PMID: 3305947 		1