< Back to small molecule database

BDBM50406092

E3L055236
Internal ID: BDB055236
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB055236/BDB055236.sdf
Basic Properties
Compound ID
E3L055236
Internal ID
BDB055236
Molecular formula
C37H58N6O6
Molecular weight
682.907000
Exact mass
682.441784
XLogP
4.3159
TPSA
167.7000
HBA / HBD
8 / 5
Rotatable bonds
18
Heavy atoms / rings
49 / 3
Activity summary
IC50 unknown 2700.00000000 nM
1 activity record(s) imported
InChIKey
WLLJVCVJFOWQFW-ZTTXAYQISA-N
SMILES
C=C(C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)Cn1ccnn1)C(=O)NCC(C)C
Aliases
BDBM50406092 (preferred) BDBM50406092 (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:BDBM50406092 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50406092 Open - 10.1021/jm00163a059 PMID: 2404121
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=C(C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)Cn1ccnn1)C(=O)NCC(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055236/BDB055236.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055236/BDB055236.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055236/BDB055236.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055236/BDB055236.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055236/BDB055236.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50406092 IC50 2700 nM Low DOI: 10.1021/jm00163a059
PMID: 2404121 		1