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BDBM50340412

E3L053176
Internal ID: BDB053176
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB053176/BDB053176.sdf
Basic Properties
Compound ID
E3L053176
Internal ID
BDB053176
Molecular formula
C42H52Cl2N2O7
Molecular weight
767.791000
Exact mass
766.315157
XLogP
7.8009
TPSA
95.5600
HBA / HBD
8 / 1
Rotatable bonds
19
Heavy atoms / rings
53 / 6
Activity summary
IC50 unknown 0.06400000 nM
2 activity record(s) imported
InChIKey
QDNROJXIPJKYJU-CEBSZYIUSA-N
SMILES
CCOC(=O)[C@H]1C[C@@H]1COc1cc(CCCOC)cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)c1
Aliases
BDBM50340412 (preferred) BDBM50340412 (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:BDBM50340412 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50340412 Open - 10.1016/j.bmcl.2011.02.067 PMID: 21429746
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)[C@H]1C[C@@H]1COc1cc(CCCOC)cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053176/BDB053176.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053176/BDB053176.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053176/BDB053176.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053176/BDB053176.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053176/BDB053176.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50340412 IC50 0.064 nM Very high DOI: 10.1016/j.bmcl.2011.02.067
PMID: 21429746 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50340412 IC50 11 nM High DOI: 10.1016/j.bmcl.2011.02.067
PMID: 21429746 		1