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BDBM50009623

E3L043577
Internal ID: BDB043577
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043577/BDB043577.sdf
Basic Properties
Compound ID
E3L043577
Internal ID
BDB043577
Molecular formula
C34H52N4O8
Molecular weight
644.810000
Exact mass
644.378515
XLogP
2.8566
TPSA
164.3200
HBA / HBD
8 / 5
Rotatable bonds
7
Heavy atoms / rings
46 / 4
Activity summary
IC50 > 20000.00000000 nM
1 activity record(s) imported
InChIKey
WZKOVMBSHSOODL-PFWSVGDOSA-N
SMILES
CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCC(=O)NCCCC2(OCCO2)[C@H](O)[C@H](CC2CCCCC2)NC1=O
Aliases
BDBM50009623 (preferred) [1-(7-Cyclohexylmethyl-6-hydroxy-9,13-dioxo-1,4-dioxa-8,14-diaza-spiro[4.12]heptadec-10-ylcarbamoyl)-2-phenyl-ethyl]-carbamic acid tert-butyl ester (source_name) BDBM50009623 (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:BDBM50009623 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50009623 Open - 10.1021/jm00113a005 PMID: 1895289
PubChem CID15689672 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCC(=O)NCCCC2(OCCO2)[C@H](O)[C@H](CC2CCCCC2)NC1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043577/BDB043577.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043577/BDB043577.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043577/BDB043577.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043577/BDB043577.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043577/BDB043577.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50009623 IC50 >20000 nM Low DOI: 10.1021/jm00113a005
PMID: 1895289 		1