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BDBM50328857

E3L052767
Internal ID: BDB052767
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB052767/BDB052767.sdf
Basic Properties
Compound ID
E3L052767
Internal ID
BDB052767
Molecular formula
C36H39Cl3F3N3O4
Molecular weight
741.078000
Exact mass
739.195824
XLogP
7.9084
TPSA
79.9000
HBA / HBD
5 / 2
Rotatable bonds
14
Heavy atoms / rings
49 / 5
Activity summary
IC50 unknown 0.41000000 nM
2 activity record(s) imported
InChIKey
VETZEDDIBGTLQT-WDYNHAJCSA-N
SMILES
Cc1cc(Cl)c(OCCOc2ccc([C@H]3CCNC[C@@H]3C(=O)N(Cc3cc(CCNC(=O)CC(F)(F)F)ccc3Cl)C3CC3)cc2)c(Cl)c1
Aliases
BDBM50328857 (preferred) (3R,4S)-N-(2-chloro-5-(2-(3,3,3-trifluoropropanamido)ethyl)benzyl)-N-cyclopropyl-4-(4-(2-(2,6-dichloro-4-methylphenoxy)ethoxy)phenyl)piperidine-3-carboxamide (source_name) BDBM50328857 (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:BDBM50328857 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50328857 Open - 10.1016/j.bmcl.2010.08.086 PMID: 20843686
PubChem CID12001952 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(Cl)c(OCCOc2ccc([C@H]3CCNC[C@@H]3C(=O)N(Cc3cc(CCNC(=O)CC(F)(F)F)ccc3Cl)C3CC3)cc2)c(Cl)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052767/BDB052767.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052767/BDB052767.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052767/BDB052767.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052767/BDB052767.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052767/BDB052767.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50328857 IC50 9.5 nM Very high DOI: 10.1016/j.bmcl.2010.08.086
PMID: 20843686 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50328857 IC50 0.41 nM Very high DOI: 10.1016/j.bmcl.2010.08.086
PMID: 20843686 		1