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BDBM50012254

E3L043720
Internal ID: BDB043720
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043720/BDB043720.sdf
Basic Properties
Compound ID
E3L043720
Internal ID
BDB043720
Molecular formula
C30H48N4O9S
Molecular weight
640.800000
Exact mass
640.314200
XLogP
0.5568
TPSA
194.6000
HBA / HBD
8 / 6
Rotatable bonds
16
Heavy atoms / rings
44 / 3
Activity summary
IC50 unknown 27.00000000 nM
1 activity record(s) imported
InChIKey
AZPJRQASQKKGCQ-VVLGCECJSA-N
SMILES
CC(C)C[C@@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)C(NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)O
Aliases
BDBM50012254 (preferred) N-(1-Cyclohexylmethyl-2,3-dihydroxy-5-methyl-hexyl)-2-[2-(morpholine-4-sulfonylamino)-3-phenyl-propionylamino]-malonamic acid (source_name) BDBM50012254 (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:BDBM50012254 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50012254 Open - 10.1021/jm00111a002 PMID: 2066966
PubChem CID44300956 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)C[C@@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)C(NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043720/BDB043720.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043720/BDB043720.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043720/BDB043720.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043720/BDB043720.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043720/BDB043720.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50012254 IC50 27 nM High DOI: 10.1021/jm00111a002
PMID: 2066966 		1