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BDBM50042812

E3L044805
Internal ID: BDB044805
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044805/BDB044805.sdf
Basic Properties
Compound ID
E3L044805
Internal ID
BDB044805
Molecular formula
C42H65N5O7
Molecular weight
752.010000
Exact mass
751.488399
XLogP
4.7757
TPSA
192.1100
HBA / HBD
8 / 7
Rotatable bonds
20
Heavy atoms / rings
54 / 3
Activity summary
IC50 unknown 22.00000000 nM
1 activity record(s) imported
InChIKey
VRJLGQJDRSVEKS-UHFFFAOYSA-N
SMILES
CC(C)CC(NC(=O)CC(O)C(CC1CCCCC1)NC(=O)CCC(O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1cccc(CN)c1
Aliases
BDBM50042812 (preferred) BDBM50042812 (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:BDBM50042812 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50042812 Open - 10.1021/jm00076a008 PMID: 8254610
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)CC(NC(=O)CC(O)C(CC1CCCCC1)NC(=O)CCC(O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1cccc(CN)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044805/BDB044805.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044805/BDB044805.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044805/BDB044805.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044805/BDB044805.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044805/BDB044805.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50042812 IC50 22 nM High DOI: 10.1021/jm00076a008
PMID: 8254610 		1