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BDBM50006164

E3L043355
Internal ID: BDB043355
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043355/BDB043355.sdf
Basic Properties
Compound ID
E3L043355
Internal ID
BDB043355
Molecular formula
C28H46N2O5
Molecular weight
490.685000
Exact mass
490.340673
XLogP
3.3620
TPSA
107.8900
HBA / HBD
5 / 4
Rotatable bonds
14
Heavy atoms / rings
35 / 2
Activity summary
IC50 unknown 130.00000000 nM
1 activity record(s) imported
InChIKey
JJBDIVLVJYMPCP-KLSDWBHSSA-N
SMILES
CCNC(=O)[C@H](Cc1ccccc1)O[C@@H](C)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
Aliases
BDBM50006164 (preferred) 2-[1-(1-Cyclohexylmethyl-2,3-dihydroxy-5-methyl-hexylcarbamoyl)-ethoxy]-N-ethyl-3-phenyl-propionamide (source_name) BDBM50006164 (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:BDBM50006164 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50006164 Open - 10.1021/jm00088a006 PMID: 1588554
PubChem CID15172799 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCNC(=O)[C@H](Cc1ccccc1)O[C@@H](C)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043355/BDB043355.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043355/BDB043355.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043355/BDB043355.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043355/BDB043355.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043355/BDB043355.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50006164 IC50 130 nM Moderate DOI: 10.1021/jm00088a006
PMID: 1588554 		1