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BDBM50400812

E3L055076
Internal ID: BDB055076
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB055076/BDB055076.sdf
Basic Properties
Compound ID
E3L055076
Internal ID
BDB055076
Molecular formula
C34H51N5O9
Molecular weight
673.808000
Exact mass
673.368678
XLogP
1.2403
TPSA
201.2600
HBA / HBD
9 / 6
Rotatable bonds
10
Heavy atoms / rings
48 / 3
Activity summary
IC50 unknown 56.00000000 nM
1 activity record(s) imported
InChIKey
WUVRKKRJWPSCTF-KJNQLLBQSA-N
SMILES
CC(C)(C)C(=O)NCCOC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCC(=O)NCCOC(=O)[C@H](O)[C@H](CC2CCCCC2)NC1=O
Aliases
BDBM50400812 (preferred) BDBM50400812 (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:BDBM50400812 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50400812 Open - 10.1021/jm1012374 PMID: 21381769
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)C(=O)NCCOC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCC(=O)NCCOC(=O)[C@H](O)[C@H](CC2CCCCC2)NC1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055076/BDB055076.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055076/BDB055076.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055076/BDB055076.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055076/BDB055076.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055076/BDB055076.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50400812 IC50 56 nM High DOI: 10.1021/jm1012374
PMID: 21381769 		1