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BDBM50045686

E3L044862
Internal ID: BDB044862
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044862/BDB044862.sdf
Basic Properties
Compound ID
E3L044862
Internal ID
BDB044862
Molecular formula
C43H57N7O5
Molecular weight
751.973000
Exact mass
751.442118
XLogP
3.9937
TPSA
186.5600
HBA / HBD
8 / 6
Rotatable bonds
17
Heavy atoms / rings
55 / 6
Activity summary
IC50 unknown 0.13000000 nM
2 activity record(s) imported
InChIKey
BEJMWNCMHLRCBU-KHXYGZCGSA-N
SMILES
NC1CCN(C(=O)C[C@@H](Cc2cccc3ccccc23)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)[C@@H](O)CCc2ccccn2)CC1
Aliases
BDBM50045686 (preferred) BDBM50045686 (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:BDBM50045686 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50045686 Open - 10.1021/jm00071a009 PMID: 8410992
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC1CCN(C(=O)C[C@@H](Cc2cccc3ccccc23)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)[C@@H](O)CCc2ccccn2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044862/BDB044862.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044862/BDB044862.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044862/BDB044862.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044862/BDB044862.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044862/BDB044862.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50045686 IC50 0.13 nM Very high DOI: 10.1021/jm00071a009
PMID: 8410992 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50045686 IC50 0.79 nM Very high DOI: 10.1021/jm00071a009
PMID: 8410992 		1