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BDBM50259433

E3L050103
Internal ID: BDB050103
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB050103/BDB050103.sdf
Basic Properties
Compound ID
E3L050103
Internal ID
BDB050103
Molecular formula
C39H47N3O6
Molecular weight
653.820000
Exact mass
653.346486
XLogP
5.5353
TPSA
89.5700
HBA / HBD
7 / 1
Rotatable bonds
14
Heavy atoms / rings
48 / 6
Activity summary
IC50 unknown 0.62000000 nM
2 activity record(s) imported
InChIKey
IPORYFWZTGTXGH-CYEXUTLASA-N
SMILES
COc1ccccc1COCCCOc1ccc(C2=C(C(=O)N(Cc3cccc(OC)c3C)C3CC3)[C@H]3CN(C(C)=O)C[C@@H](C2)N3)cc1
Aliases
BDBM50259433 (preferred) BDBM50259433 (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:BDBM50259433 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50259433 Open - 10.1021/jm900022f PMID: 19358611
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccccc1COCCCOc1ccc(C2=C(C(=O)N(Cc3cccc(OC)c3C)C3CC3)[C@H]3CN(C(C)=O)C[C@@H](C2)N3)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050103/BDB050103.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050103/BDB050103.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050103/BDB050103.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050103/BDB050103.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050103/BDB050103.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50259433 IC50 29 nM High DOI: 10.1021/jm900022f
PMID: 19358611 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50259433 IC50 0.62 nM Very high DOI: 10.1021/jm900022f
PMID: 19358611 		1