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BDBM50328867

E3L052776
Internal ID: BDB052776
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB052776/BDB052776.sdf
Basic Properties
Compound ID
E3L052776
Internal ID
BDB052776
Molecular formula
C34H40Cl3N3O5
Molecular weight
677.069000
Exact mass
675.203354
XLogP
6.5097
TPSA
86.9700
HBA / HBD
6 / 1
Rotatable bonds
14
Heavy atoms / rings
45 / 5
Activity summary
IC50 unknown 0.04000000 nM
2 activity record(s) imported
InChIKey
XRZNDNRJEXKCKQ-UHFFFAOYSA-N
SMILES
COCCCc1cc(CN(C(=O)C2CNCCC2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)c(Cl)c[n+]1[O-]
Aliases
BDBM50328867 (preferred) rac-5-chloro-4-((N-cyclopropyl-4-(4-(2-(2,6-dichloro-4-methylphenoxy)ethoxy)phenyl)piperidine-3-carboxamido)methyl)-2-(3-methoxypropyl)pyridine 1-oxide (source_name) BDBM50328867 (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:BDBM50328867 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50328867 Open - 10.1016/j.bmcl.2010.08.086 PMID: 20843686
PubChem CID52945476 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCCc1cc(CN(C(=O)C2CNCCC2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)c(Cl)c[n+]1[O-] keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052776/BDB052776.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052776/BDB052776.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052776/BDB052776.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052776/BDB052776.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052776/BDB052776.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50328867 IC50 0.04 nM Very high DOI: 10.1016/j.bmcl.2010.08.086
PMID: 20843686 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50328867 IC50 0.5 nM Very high DOI: 10.1016/j.bmcl.2010.08.086
PMID: 20843686 		1