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BDBM50314656

E3L052168
Internal ID: BDB052168
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB052168/BDB052168.sdf
Basic Properties
Compound ID
E3L052168
Internal ID
BDB052168
Molecular formula
C33H40Cl3N3O4
Molecular weight
649.059000
Exact mass
647.208440
XLogP
6.4878
TPSA
91.7300
HBA / HBD
5 / 1
Rotatable bonds
16
Heavy atoms / rings
43 / 4
Activity summary
IC50 unknown 0.30000000 nM
2 activity record(s) imported
InChIKey
XDQLMSRLTKRTOW-UHFFFAOYSA-N
SMILES
COCCCc1cc(CN(C(=O)C(CN)Cc2ccc(CCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)c(Cl)c[n+]1[O-]
Aliases
BDBM50314656 (preferred) 4-((3-amino-N-cyclopropyl-2-(4-(3-(2,6-dichloro-4-methylphenoxy)propyl)benzyl)propanamido)methyl)-5-chloro-2-(3-methoxypropyl)pyridine 1-oxide (source_name) BDBM50314656 (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:BDBM50314656 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50314656 Open - 10.1016/j.bmcl.2010.02.036 PMID: 20206513
PubChem CID46883848 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCCc1cc(CN(C(=O)C(CN)Cc2ccc(CCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)c(Cl)c[n+]1[O-] keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052168/BDB052168.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052168/BDB052168.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052168/BDB052168.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052168/BDB052168.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052168/BDB052168.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50314656 IC50 1.8 nM Very high DOI: 10.1016/j.bmcl.2010.02.036
PMID: 20206513 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50314656 IC50 0.3 nM Very high DOI: 10.1016/j.bmcl.2010.02.036
PMID: 20206513 		1