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BDBM50006853

E3L043439
Internal ID: BDB043439
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043439/BDB043439.sdf
Basic Properties
Compound ID
E3L043439
Internal ID
BDB043439
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-APNLASKRSA-N
SMILES
COC(=O)[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
Aliases
BDBM50006853 (preferred) N-(1-Cyclohexylmethyl-2,3-dihydroxy-5-methyl-hexyl)-2-[2-(morpholine-4-sulfonylamino)-3-phenyl-propionylamino]-malonamic acid methyl ester (source_name) BDBM50006853 (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:BDBM50006853 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50006853 Open - 10.1021/jm00092a006 PMID: 1635057
PubChem CID14861679 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)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/BDB043439/BDB043439.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043439/BDB043439.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043439/BDB043439.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043439/BDB043439.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043439/BDB043439.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50006853 IC50 0.28 nM Very high DOI: 10.1021/jm00092a006
PMID: 1635057 		1