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BDBM50419728

E3L055515
Internal ID: BDB055515
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB055515/BDB055515.sdf
Basic Properties
Compound ID
E3L055515
Internal ID
BDB055515
Molecular formula
C31H32Cl2FN3O4
Molecular weight
600.518000
Exact mass
599.175390
XLogP
5.7031
TPSA
71.1100
HBA / HBD
5 / 1
Rotatable bonds
10
Heavy atoms / rings
41 / 5
Activity summary
IC50 unknown 10.00000000 nM
1 activity record(s) imported
InChIKey
XLDLXPUSLZSYMR-MUUNZHRXSA-N
SMILES
Cc1cccc(CN(C(=O)[C@H]2CNCC(=O)N2c2ccc(OCCOc3c(Cl)cc(F)cc3Cl)cc2)C2CC2)c1C
Aliases
BDBM50419728 (preferred) (2R)-N-cyclopropyl-1-[4-[2-(2,6-dichloro-4-fluorophenoxy)ethoxy]phenyl]-N-[(2,3-dimethylphenyl)methyl]-6-oxopiperazine-2-carboxamide (source_name) BDBM50419728 (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:BDBM50419728 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50419728 Open - 10.1016/j.bmc.2011.11.063 PMID: 22200345
PubChem CID16066132 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cccc(CN(C(=O)[C@H]2CNCC(=O)N2c2ccc(OCCOc3c(Cl)cc(F)cc3Cl)cc2)C2CC2)c1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055515/BDB055515.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055515/BDB055515.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055515/BDB055515.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055515/BDB055515.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055515/BDB055515.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50419728 IC50 10 nM Very high DOI: 10.1016/j.bmc.2011.11.063
PMID: 22200345 		1