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BDBM50006852

E3L043438
Internal ID: BDB043438
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043438/BDB043438.sdf
Basic Properties
Compound ID
E3L043438
Internal ID
BDB043438
Molecular formula
C34H54N6O7S2
Molecular weight
722.975000
Exact mass
722.349540
XLogP
2.1437
TPSA
196.2100
HBA / HBD
10 / 6
Rotatable bonds
18
Heavy atoms / rings
49 / 4
Activity summary
IC50 unknown 4.10000000 nM
1 activity record(s) imported
InChIKey
BGQTXDXVVKCELD-STVCLKQXSA-N
SMILES
CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCc1csc(N)n1)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1
Aliases
BDBM50006852 (preferred) 4-(2-Amino-thiazol-4-yl)-N-(1-cyclohexylmethyl-2,3-dihydroxy-5-methyl-hexyl)-2-[2-(morpholine-4-sulfonylamino)-3-phenyl-propionylamino]-butyramide (source_name) BDBM50006852 (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:BDBM50006852 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50006852 Open - 10.1021/jm00092a006 PMID: 1635057
PubChem CID44320175 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@H](CCc1csc(N)n1)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043438/BDB043438.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043438/BDB043438.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043438/BDB043438.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043438/BDB043438.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043438/BDB043438.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50006852 IC50 4.1 nM Very high DOI: 10.1021/jm00092a006
PMID: 1635057 		1