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BDBM50328850

E3L052760
Internal ID: BDB052760
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB052760/BDB052760.sdf
Basic Properties
Compound ID
E3L052760
Internal ID
BDB052760
Molecular formula
C33H38Cl3N3O3
Molecular weight
631.044000
Exact mass
629.197875
XLogP
7.0167
TPSA
62.8300
HBA / HBD
5 / 2
Rotatable bonds
12
Heavy atoms / rings
42 / 5
Activity summary
IC50 unknown 1.39000000 nM
2 activity record(s) imported
InChIKey
VKUUNUNXIVLQGO-IZLXSDGUSA-N
SMILES
CNCc1ccc(Cl)c(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)c1
Aliases
BDBM50328850 (preferred) (3R,4S)-N-(2-chloro-5-((methylamino)methyl)benzyl)-N-cyclopropyl-4-(4-(2-(2,6-dichloro-4-methylphenoxy)ethoxy)phenyl)piperidine-3-carboxamide (source_name) BDBM50328850 (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:BDBM50328850 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50328850 Open - 10.1016/j.bmcl.2010.08.086 PMID: 20843686
PubChem CID12001873 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNCc1ccc(Cl)c(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/BDB052760/BDB052760.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052760/BDB052760.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052760/BDB052760.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052760/BDB052760.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052760/BDB052760.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50328850 IC50 1.4 nM Very high DOI: 10.1016/j.bmcl.2010.08.086
PMID: 20843686 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50328850 IC50 1.39 nM Very high DOI: 10.1016/j.bmcl.2010.08.086
PMID: 20843686 		1