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BDBM50006158

E3L043349
Internal ID: BDB043349
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043349/BDB043349.sdf
Basic Properties
Compound ID
E3L043349
Internal ID
BDB043349
Molecular formula
C34H58N2O5
Molecular weight
574.847000
Exact mass
574.434573
XLogP
5.5569
TPSA
107.8900
HBA / HBD
6 / 4
Rotatable bonds
16
Heavy atoms / rings
41 / 2
Activity summary
IC50 unknown 1000.00000000 nM
2 activity record(s) imported
InChIKey
TUJGVDYJTTTXSS-DAWAETFMSA-N
SMILES
CC(C)CC(N[C@@H](CCc1ccccc1)C(=O)OC(C)(C)C)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
Aliases
BDBM50006158 (preferred) 2-[1-(1-Cyclohexylmethyl-2,3-dihydroxy-5-methyl-hexylcarbamoyl)-3-methyl-butylamino]-4-phenyl-butyric acid tert-butyl ester (source_name) BDBM50006158 (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:BDBM50006158 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50006158 Open - 10.1021/jm00088a006 PMID: 1588554
PubChem CID15172737 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)CC(N[C@@H](CCc1ccccc1)C(=O)OC(C)(C)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/BDB043349/BDB043349.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043349/BDB043349.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043349/BDB043349.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043349/BDB043349.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043349/BDB043349.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50006158 IC50 1000 nM Moderate DOI: 10.1021/jm00088a006
PMID: 1588554 		2 source records