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BDBM50009622

E3L043576
Internal ID: BDB043576
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043576/BDB043576.sdf
Basic Properties
Compound ID
E3L043576
Internal ID
BDB043576
Molecular formula
C31H46N4O8
Molecular weight
602.729000
Exact mass
602.331564
XLogP
1.8765
TPSA
172.1600
HBA / HBD
8 / 5
Rotatable bonds
7
Heavy atoms / rings
43 / 3
Activity summary
IC50 unknown 9200.00000000 nM
1 activity record(s) imported
InChIKey
KEHJFSADHYLALA-JAYJDBRPSA-N
SMILES
CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CNC(=O)CCCOC(=O)[C@H](O)[C@H](CC2CCCCC2)NC1=O
Aliases
BDBM50009622 (preferred) [1-(4-Cyclohexylmethyl-3-hydroxy-2,6,10-trioxo-1-oxa-5,9-diaza-cyclotridec-7-ylcarbamoyl)-2-phenyl-ethyl]-carbamic acid tert-butyl ester (source_name) BDBM50009622 (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:BDBM50009622 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50009622 Open - 10.1021/jm00113a005 PMID: 1895289
PubChem CID15689669 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]1CNC(=O)CCCOC(=O)[C@H](O)[C@H](CC2CCCCC2)NC1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043576/BDB043576.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043576/BDB043576.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043576/BDB043576.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043576/BDB043576.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043576/BDB043576.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50009622 IC50 9200 nM Low DOI: 10.1021/jm00113a005
PMID: 1895289 		1