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BDBM50328866

E3L052775
Internal ID: BDB052775
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB052775/BDB052775.sdf
Basic Properties
Compound ID
E3L052775
Internal ID
BDB052775
Molecular formula
C33H38Cl2N2O4
Molecular weight
597.583000
Exact mass
596.220863
XLogP
6.3648
TPSA
71.0300
HBA / HBD
5 / 2
Rotatable bonds
10
Heavy atoms / rings
41 / 5
Activity summary
IC50 unknown 0.18000000 nM
2 activity record(s) imported
InChIKey
BUELDWWCLYPLID-UHFFFAOYSA-N
SMILES
Cc1cc(Cl)c(OCCOc2ccc(C3(O)CCNCC3C(=O)N(Cc3cccc(C)c3C)C3CC3)cc2)c(Cl)c1
Aliases
BDBM50328866 (preferred) rac-N-cyclopropyl-4-(4-(2-(2,6-dichloro-4-methylphenoxy)ethoxy)phenyl)-N-(2,3-dimethylbenzyl)-4-hydroxypiperidine-3-carboxamide (source_name) BDBM50328866 (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:BDBM50328866 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50328866 Open - 10.1016/j.bmcl.2010.08.086 PMID: 20843686
PubChem CID52949379 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(Cl)c(OCCOc2ccc(C3(O)CCNCC3C(=O)N(Cc3cccc(C)c3C)C3CC3)cc2)c(Cl)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052775/BDB052775.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052775/BDB052775.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052775/BDB052775.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052775/BDB052775.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052775/BDB052775.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50328866 IC50 45 nM High DOI: 10.1016/j.bmcl.2010.08.086
PMID: 20843686 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50328866 IC50 0.18 nM Very high DOI: 10.1016/j.bmcl.2010.08.086
PMID: 20843686 		1