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BDBM50046802

E3L044902
Internal ID: BDB044902
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044902/BDB044902.sdf
Basic Properties
Compound ID
E3L044902
Internal ID
BDB044902
Molecular formula
C38H61N5O8
Molecular weight
715.933000
Exact mass
715.452014
XLogP
3.0046
TPSA
175.3400
HBA / HBD
9 / 5
Rotatable bonds
24
Heavy atoms / rings
51 / 3
Activity summary
IC50 unknown 0.80000000 nM
1 activity record(s) imported
InChIKey
LMELFXIYFQXJBB-URWDCWSASA-N
SMILES
COCCOCOCCN(C)C(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
Aliases
BDBM50046802 (preferred) BDBM50046802 (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:BDBM50046802 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50046802 Open - 10.1021/jm00056a006 PMID: 8474102
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCOCOCCN(C)C(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044902/BDB044902.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044902/BDB044902.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044902/BDB044902.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044902/BDB044902.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044902/BDB044902.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50046802 IC50 0.8 nM Very high DOI: 10.1021/jm00056a006
PMID: 8474102 		1