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BDBM50005309

E3L043264
Internal ID: BDB043264
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043264/BDB043264.sdf
Basic Properties
Compound ID
E3L043264
Internal ID
BDB043264
Molecular formula
C36H49N3O6
Molecular weight
619.803000
Exact mass
619.362136
XLogP
4.5523
TPSA
125.0400
HBA / HBD
6 / 3
Rotatable bonds
14
Heavy atoms / rings
45 / 4
Activity summary
IC50 unknown 36.00000000 nM
1 activity record(s) imported
InChIKey
JLJYBTISGWQOQX-SVKZVXJBSA-N
SMILES
CC(C)CC(NC(=O)[C@H](Cc1ccccc1)N1Cc2ccccc2C1=O)C(=O)N[C@@H](CC1CCCCC1)C(O)C(=O)OC(C)C
Aliases
BDBM50005309 (preferred) 4-Cyclohexyl-2-hydroxy-3-{4-methyl-2-[2-(1-oxo-1,3-dihydro-isoindol-2-yl)-3-phenyl-propionylamino]-pentanoylamino}-butyric acid isopropyl ester (source_name) BDBM50005309 (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:BDBM50005309 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50005309 Open - 10.1021/jm00083a005 PMID: 1548674
PubChem CID44380145 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)CC(NC(=O)[C@H](Cc1ccccc1)N1Cc2ccccc2C1=O)C(=O)N[C@@H](CC1CCCCC1)C(O)C(=O)OC(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043264/BDB043264.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043264/BDB043264.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043264/BDB043264.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043264/BDB043264.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043264/BDB043264.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50005309 IC50 36 nM High DOI: 10.1021/jm00083a005
PMID: 1548674 		1