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BDBM50328849

E3L052759
Internal ID: BDB052759
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB052759/BDB052759.sdf
Basic Properties
Compound ID
E3L052759
Internal ID
BDB052759
Molecular formula
C34H40Cl3N3O3
Molecular weight
645.071000
Exact mass
643.213525
XLogP
7.4068
TPSA
62.8300
HBA / HBD
5 / 2
Rotatable bonds
13
Heavy atoms / rings
43 / 5
Activity summary
IC50 unknown 2.20000000 nM
2 activity record(s) imported
InChIKey
GETZVQZESTVPJG-WDYNHAJCSA-N
SMILES
CCNCc1ccc(Cl)c(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)c1
Aliases
BDBM50328849 (preferred) (3R,4S)-N-(2-chloro-5-((ethylamino)methyl)benzyl)-N-cyclopropyl-4-(4-(2-(2,6-dichloro-4-methylphenoxy)ethoxy)phenyl)piperidine-3-carboxamide (source_name) BDBM50328849 (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:BDBM50328849 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50328849 Open - 10.1016/j.bmcl.2010.08.086 PMID: 20843686
PubChem CID12001956 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCNCc1ccc(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/BDB052759/BDB052759.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052759/BDB052759.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052759/BDB052759.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052759/BDB052759.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052759/BDB052759.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50328849 IC50 16 nM High DOI: 10.1016/j.bmcl.2010.08.086
PMID: 20843686 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50328849 IC50 2.2 nM Very high DOI: 10.1016/j.bmcl.2010.08.086
PMID: 20843686 		1