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BDBM50003179

E3L043180
Internal ID: BDB043180
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043180/BDB043180.sdf
Basic Properties
Compound ID
E3L043180
Internal ID
BDB043180
Molecular formula
C31H45N3O9
Molecular weight
603.713000
Exact mass
603.315580
XLogP
2.3035
TPSA
169.3600
HBA / HBD
9 / 4
Rotatable bonds
7
Heavy atoms / rings
43 / 3
Activity summary
IC50 unknown 840.00000000 nM
1 activity record(s) imported
InChIKey
BHBNBJBFBDFBDK-XISKMWBLSA-N
SMILES
CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)N[C@H]1CCC(=O)OCCOC(=O)[C@H](O)[C@H](CC2CCCCC2)NC1=O
Aliases
BDBM50003179 (preferred) tert-butyl N-[1-[[(6R,7S,10S)-7-(cyclohexylmethyl)-6-hydroxy-5,9,13-trioxo-1,4-dioxa-8-azacyclotridec-10-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (source_name) BDBM50003179 (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:BDBM50003179 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50003179 Open - 10.1021/jm00099a004 PMID: 1433190
PubChem CID44348731 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)N[C@H]1CCC(=O)OCCOC(=O)[C@H](O)[C@H](CC2CCCCC2)NC1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043180/BDB043180.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043180/BDB043180.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043180/BDB043180.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043180/BDB043180.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043180/BDB043180.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50003179 IC50 840 nM Moderate DOI: 10.1021/jm00099a004
PMID: 1433190 		1