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BDBM50042825

E3L044817
Internal ID: BDB044817
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044817/BDB044817.sdf
Basic Properties
Compound ID
E3L044817
Internal ID
BDB044817
Molecular formula
C31H44N2O4S
Molecular weight
540.770000
Exact mass
540.302179
XLogP
5.8709
TPSA
98.6600
HBA / HBD
5 / 4
Rotatable bonds
12
Heavy atoms / rings
38 / 3
Activity summary
IC50 unknown 290.00000000 nM
1 activity record(s) imported
InChIKey
UDBXTHLPUNINJG-UHFFFAOYSA-N
SMILES
Cc1ccc(NC(=O)CSc2ccccc2)c(C)c1C(=O)NC(CC1CCCCC1)C(O)C(O)CC(C)C
Aliases
BDBM50042825 (preferred) N-(1-Cyclohexylmethyl-2,3-dihydroxy-5-methyl-hexyl)-2,6-dimethyl-3-(2-phenylsulfanyl-acetylamino)-benzamide (source_name) BDBM50042825 (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:BDBM50042825 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50042825 Open - 10.1021/jm00076a008 PMID: 8254610
PubChem CID44349930 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(NC(=O)CSc2ccccc2)c(C)c1C(=O)NC(CC1CCCCC1)C(O)C(O)CC(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044817/BDB044817.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044817/BDB044817.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044817/BDB044817.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044817/BDB044817.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044817/BDB044817.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50042825 IC50 290 nM Moderate DOI: 10.1021/jm00076a008
PMID: 8254610 		1