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BDBM50340411

E3L053175
Internal ID: BDB053175
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB053175/BDB053175.sdf
Basic Properties
Compound ID
E3L053175
Internal ID
BDB053175
Molecular formula
C39H50Cl2N2O6
Molecular weight
713.743000
Exact mass
712.304593
XLogP
7.3726
TPSA
89.4900
HBA / HBD
7 / 2
Rotatable bonds
17
Heavy atoms / rings
49 / 5
Activity summary
IC50 unknown 0.09700000 nM
2 activity record(s) imported
InChIKey
VHSIEYYFBUUDJV-NOCHOARKSA-N
SMILES
COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)cc(OCC(C)(C)O)c1
Aliases
BDBM50340411 (preferred) (3R,4S)-N-cyclopropyl-4-(4-(2-(2,6-dichloro-4-methylphenoxy)ethoxy)phenyl)-N-(3-(2-hydroxy-2-methylpropoxy)-5-(3-methoxypropyl)benzyl)piperidine-3-carboxamide (source_name) BDBM50340411 (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:BDBM50340411 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50340411 Open - 10.1016/j.bmcl.2011.02.067 PMID: 21429746
PubChem CID24953170 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)cc(OCC(C)(C)O)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053175/BDB053175.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053175/BDB053175.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053175/BDB053175.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053175/BDB053175.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053175/BDB053175.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50340411 IC50 11 nM High DOI: 10.1016/j.bmcl.2011.02.067
PMID: 21429746 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50340411 IC50 0.097 nM Very high DOI: 10.1016/j.bmcl.2011.02.067
PMID: 21429746 		1