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BDBM50005303

E3L043258
Internal ID: BDB043258
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043258/BDB043258.sdf
Basic Properties
Compound ID
E3L043258
Internal ID
BDB043258
Molecular formula
C33H47N5O6
Molecular weight
609.768000
Exact mass
609.352634
XLogP
3.5115
TPSA
146.9300
HBA / HBD
6 / 4
Rotatable bonds
14
Heavy atoms / rings
44 / 4
Activity summary
IC50 unknown 100.00000000 nM
1 activity record(s) imported
InChIKey
IQNNPBQAVSSXTQ-IRMSVDJDSA-N
SMILES
CC(C)CC(NC(=O)[C@H](Cc1ccccc1)n1cc2[nH]ccn2c1=O)C(=O)N[C@@H](CC1CCCCC1)C(O)C(=O)OC(C)C
Aliases
BDBM50005303 (preferred) 4-Cyclohexyl-2-hydroxy-3-{4-methyl-2-[2-(5-oxo-7H-imidazo[1,5-a]imidazol-6-yl)-3-phenyl-propionylamino]-pentanoylamino}-butyric acid isopropyl ester (source_name) BDBM50005303 (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:BDBM50005303 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50005303 Open - 10.1021/jm00083a005 PMID: 1548674
PubChem CID91928720 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)n1cc2[nH]ccn2c1=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/BDB043258/BDB043258.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043258/BDB043258.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043258/BDB043258.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043258/BDB043258.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043258/BDB043258.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50005303 IC50 100 nM High DOI: 10.1021/jm00083a005
PMID: 1548674 		1