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BDBM50006857

E3L043442
Internal ID: BDB043442
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043442/BDB043442.sdf
Basic Properties
Compound ID
E3L043442
Internal ID
BDB043442
Molecular formula
C36H58N8O9S2
Molecular weight
811.041000
Exact mass
810.376817
XLogP
-0.8605
TPSA
248.7800
HBA / HBD
13 / 8
Rotatable bonds
23
Heavy atoms / rings
55 / 4
Activity summary
IC50 unknown 3.60000000 nM
1 activity record(s) imported
InChIKey
XSBBDWMFZSROFA-YDPTYEFTSA-N
SMILES
Nc1nc(C[C@H](NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)N2CCOCC2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)CC(=O)NCCN(CCO)CCO)cs1
Aliases
BDBM50006857 (preferred) BDBM50006857 (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:BDBM50006857 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50006857 Open - 10.1021/jm00092a006 PMID: 1635057
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1nc(C[C@H](NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)N2CCOCC2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)CC(=O)NCCN(CCO)CCO)cs1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043442/BDB043442.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043442/BDB043442.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043442/BDB043442.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043442/BDB043442.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043442/BDB043442.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50006857 IC50 3.6 nM Very high DOI: 10.1021/jm00092a006
PMID: 1635057 		1