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BDBM50046782

E3L044882
Internal ID: BDB044882
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044882/BDB044882.sdf
Basic Properties
Compound ID
E3L044882
Internal ID
BDB044882
Molecular formula
C32H50N6O6
Molecular weight
614.788000
Exact mass
614.379183
XLogP
3.1124
TPSA
176.9600
HBA / HBD
7 / 4
Rotatable bonds
16
Heavy atoms / rings
44 / 3
Activity summary
IC50 unknown 11.00000000 nM
1 activity record(s) imported
InChIKey
HELSNFGREWNGII-FEWUNMPKSA-N
SMILES
CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CN=[N+]=[N-])NC(=O)[C@@H](CC(=O)N1CCOCC1)Cc1ccccc1
Aliases
BDBM50046782 (preferred) N-[2-Azido-1-(1-cyclohexylmethyl-2,3-dihydroxy-5-methyl-hexylcarbamoyl)-ethyl]-2-benzyl-4-morpholin-4-yl-4-oxo-butyramide (source_name) BDBM50046782 (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:BDBM50046782 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50046782 Open - 10.1021/jm00056a005 PMID: 8474101
PubChem CID10461457 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CN=[N+]=[N-])NC(=O)[C@@H](CC(=O)N1CCOCC1)Cc1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044882/BDB044882.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044882/BDB044882.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044882/BDB044882.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044882/BDB044882.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044882/BDB044882.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50046782 IC50 11 nM High DOI: 10.1021/jm00056a005
PMID: 8474101 		1