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BDBM50017773

E3L043947
Internal ID: BDB043947
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043947/BDB043947.sdf
Basic Properties
Compound ID
E3L043947
Internal ID
BDB043947
Molecular formula
C32H47N9O7
Molecular weight
669.784000
Exact mass
669.359845
XLogP
1.5860
TPSA
226.9000
HBA / HBD
9 / 6
Rotatable bonds
16
Heavy atoms / rings
48 / 4
Activity summary
IC50 unknown 4.00000000 nM
2 activity record(s) imported
InChIKey
BPXKJICUIINLGX-LLQHYSMESA-N
SMILES
COc1ccc(C[C@H](NC(=O)N2CCOCC2)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@H](CC2CCCCC2)[C@H](O)[C@H](O)CN=[N+]=[N-])cc1
Aliases
BDBM50017773 (preferred) BDBM50017773 (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:BDBM50017773 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50017773 Open - 10.1021/jm00126a038 PMID: 2657067
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C[C@H](NC(=O)N2CCOCC2)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@H](CC2CCCCC2)[C@H](O)[C@H](O)CN=[N+]=[N-])cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043947/BDB043947.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043947/BDB043947.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043947/BDB043947.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043947/BDB043947.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043947/BDB043947.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50017773 IC50 20 nM High DOI: 10.1021/jm00126a038
PMID: 2657067 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50017773 IC50 4 nM Very high DOI: 10.1021/jm00126a038
PMID: 2657067 		1