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BDBM50006856

E3L043441
Internal ID: BDB043441
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043441/BDB043441.sdf
Basic Properties
Compound ID
E3L043441
Internal ID
BDB043441
Molecular formula
C36H52F2N8O8S2
Molecular weight
826.990000
Exact mass
826.331759
XLogP
0.6385
TPSA
214.3900
HBA / HBD
12 / 5
Rotatable bonds
19
Heavy atoms / rings
56 / 5
Activity summary
IC50 unknown 0.50000000 nM
2 activity record(s) imported
InChIKey
VALJKRUIJYUEIF-DTXPUJKBSA-N
SMILES
Nc1nc(C[C@H](NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)N2CCOCC2)C(=O)N[C@@H](CC2CCCCC2)C(=O)C(F)(F)C(=O)NCCN2CCOCC2)cs1
Aliases
BDBM50006856 (preferred) BDBM50006856 (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:BDBM50006856 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50006856 Open - 10.1021/jm00079a001; 10.1021/jm00092a006 PMID: 1732531; 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(=O)C(F)(F)C(=O)NCCN2CCOCC2)cs1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043441/BDB043441.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043441/BDB043441.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043441/BDB043441.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043441/BDB043441.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043441/BDB043441.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50006856 IC50 0.5 nM Very high DOI: 10.1021/jm00092a006
PMID: 1635057 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50006856 IC50 0.5 nM Very high DOI: 10.1021/jm00079a001
PMID: 1732531 		1