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BDBM50042819

E3L044812
Internal ID: BDB044812
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044812/BDB044812.sdf
Basic Properties
Compound ID
E3L044812
Internal ID
BDB044812
Molecular formula
C31H50N4O9S
Molecular weight
654.827000
Exact mass
654.329850
XLogP
0.6452
TPSA
183.6000
HBA / HBD
9 / 5
Rotatable bonds
16
Heavy atoms / rings
45 / 3
Activity summary
IC50 unknown 0.28000000 nM
1 activity record(s) imported
InChIKey
IEWAGORIVPFRDB-UHFFFAOYSA-N
SMILES
COC(=O)C(NC(=O)C(Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)NC(CC1CCCCC1)C(O)C(O)CC(C)C
Aliases
BDBM50042819 (preferred) Methyl 3-[(1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl)amino]-2-[[2-(morpholin-4-ylsulfonylamino)-3-phenylpropanoyl]amino]-3-oxopropanoate (source_name) BDBM50042819 (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:BDBM50042819 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50042819 Open - 10.1021/jm00076a008 PMID: 8254610
PubChem CID14861680 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)C(NC(=O)C(Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=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/BDB044812/BDB044812.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044812/BDB044812.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044812/BDB044812.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044812/BDB044812.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044812/BDB044812.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50042819 IC50 0.28 nM Very high DOI: 10.1021/jm00076a008
PMID: 8254610 		1