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BDBM50042821

E3L044813
Internal ID: BDB044813
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044813/BDB044813.sdf
Basic Properties
Compound ID
E3L044813
Internal ID
BDB044813
Molecular formula
C35H52N4O7S
Molecular weight
672.889000
Exact mass
672.355671
XLogP
3.5481
TPSA
157.3000
HBA / HBD
7 / 5
Rotatable bonds
15
Heavy atoms / rings
47 / 4
Activity summary
IC50 unknown 4200.00000000 nM
1 activity record(s) imported
InChIKey
UEHGTCRCHJEZIN-UHFFFAOYSA-N
SMILES
Cc1ccc(NC(=O)C(Cc2ccccc2)NS(=O)(=O)N2CCOCC2)cc1C(=O)NC(CC1CCCCC1)C(O)C(O)CC(C)C
Aliases
BDBM50042821 (preferred) N-(1-Cyclohexylmethyl-2,3-dihydroxy-5-methyl-hexyl)-2-methyl-5-[2-(morpholine-4-sulfonylamino)-3-phenyl-propionylamino]-benzamide (source_name) BDBM50042821 (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:BDBM50042821 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50042821 Open - 10.1021/jm00076a008 PMID: 8254610
PubChem CID44349856 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(NC(=O)C(Cc2ccccc2)NS(=O)(=O)N2CCOCC2)cc1C(=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/BDB044813/BDB044813.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044813/BDB044813.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044813/BDB044813.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044813/BDB044813.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044813/BDB044813.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50042821 IC50 4200 nM Low DOI: 10.1021/jm00076a008
PMID: 8254610 		1