< Back to small molecule database

BDBM50328924

E3L052806
Internal ID: BDB052806
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB052806/BDB052806.sdf
Basic Properties
Compound ID
E3L052806
Internal ID
BDB052806
Molecular formula
C33H38Cl3N3O5
Molecular weight
663.042000
Exact mass
661.187704
XLogP
5.9852
TPSA
93.1500
HBA / HBD
7 / 2
Rotatable bonds
13
Heavy atoms / rings
44 / 5
Activity summary
IC50 unknown 0.12000000 nM
2 activity record(s) imported
InChIKey
ACRSSIRQZLKXJN-NYFMKLKXSA-N
SMILES
COCCc1ccc(Cl)c(CN(C(=O)[C@H]2CNCC[C@]2(O)c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)nc2)C2CC2)c1
Aliases
BDBM50328924 (preferred) (3S,4R)-N-[2-chloro-5-(2-methoxyethyl)benzyl]-N-cyclopropyl-4-{6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]pyridin-3-yl}-4-hydroxypiperidine-3-carboxamide (source_name) BDBM50328924 (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:BDBM50328924 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50328924 Open - 10.1016/j.bmcl.2010.08.087 PMID: 20843690
PubChem CID46931232 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCc1ccc(Cl)c(CN(C(=O)[C@H]2CNCC[C@]2(O)c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)nc2)C2CC2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052806/BDB052806.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052806/BDB052806.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052806/BDB052806.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052806/BDB052806.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052806/BDB052806.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50328924 IC50 0.12 nM Very high DOI: 10.1016/j.bmcl.2010.08.087
PMID: 20843690 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50328924 IC50 3.8 nM Very high DOI: 10.1016/j.bmcl.2010.08.087
PMID: 20843690 		1