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BDBM50419727

E3L055514
Internal ID: BDB055514
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB055514/BDB055514.sdf
Basic Properties
Compound ID
E3L055514
Internal ID
BDB055514
Molecular formula
C33H38ClN3O4
Molecular weight
576.137000
Exact mass
575.255084
XLogP
5.5275
TPSA
71.1100
HBA / HBD
5 / 1
Rotatable bonds
10
Heavy atoms / rings
41 / 5
Activity summary
IC50 unknown 7.76000000 nM
1 activity record(s) imported
InChIKey
LHFGKDVPSAPJDC-SSEXGKCCSA-N
SMILES
Cc1cc(Cl)c(OCCOc2ccc(N3C(=O)CNC[C@@H]3C(=O)N(Cc3cccc(C)c3C)C3CC3)cc2)cc1C
Aliases
BDBM50419727 (preferred) (2R)-1-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-N-cyclopropyl-N-[(2,3-dimethylphenyl)methyl]-6-oxopiperazine-2-carboxamide (source_name) BDBM50419727 (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:BDBM50419727 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50419727 Open - 10.1016/j.bmc.2011.11.063 PMID: 22200345
PubChem CID16036820 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(Cl)c(OCCOc2ccc(N3C(=O)CNC[C@@H]3C(=O)N(Cc3cccc(C)c3C)C3CC3)cc2)cc1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055514/BDB055514.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055514/BDB055514.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055514/BDB055514.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055514/BDB055514.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055514/BDB055514.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50419727 IC50 7.76 nM Very high DOI: 10.1016/j.bmc.2011.11.063
PMID: 22200345 		1