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BDBM50003168

E3L043170
Internal ID: BDB043170
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043170/BDB043170.sdf
Basic Properties
Compound ID
E3L043170
Internal ID
BDB043170
Molecular formula
C37H57N3O10S
Molecular weight
735.941000
Exact mass
735.376466
XLogP
2.3306
TPSA
177.6400
HBA / HBD
11 / 3
Rotatable bonds
10
Heavy atoms / rings
51 / 4
Activity summary
IC50 unknown 0.20000000 nM
1 activity record(s) imported
InChIKey
QDBSOAYINWNSQN-HVXHYHBXSA-N
SMILES
CC(C)(C)S(=O)(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1COC(=O)CCC[C@H](CN2CCOCC2)OC(=O)[C@H](O)[C@H](CC2CCCCC2)NC1=O
Aliases
BDBM50003168 (preferred) 2-Benzyl-N-(6-cyclohexylmethyl-7-hydroxy-10-morpholin-4-ylmethyl-4,8,14-trioxo-1,9-dioxa-5-aza-cyclotetradec-3-yl)-3-(2-methyl-propane-2-sulfonyl)-propionamide (source_name) BDBM50003168 (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:BDBM50003168 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50003168 Open - 10.1021/jm00099a004 PMID: 1433190
PubChem CID10462689 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)S(=O)(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1COC(=O)CCC[C@H](CN2CCOCC2)OC(=O)[C@H](O)[C@H](CC2CCCCC2)NC1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043170/BDB043170.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043170/BDB043170.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043170/BDB043170.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043170/BDB043170.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043170/BDB043170.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50003168 IC50 0.2 nM Very high DOI: 10.1021/jm00099a004
PMID: 1433190 		1