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BDBM50380978

E3L054526
Internal ID: BDB054526
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB054526/BDB054526.sdf
Basic Properties
Compound ID
E3L054526
Internal ID
BDB054526
Molecular formula
C20H16Cl2F2N2O2
Molecular weight
425.262000
Exact mass
424.055690
XLogP
4.8913
TPSA
58.2900
HBA / HBD
4 / 2
Rotatable bonds
3
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 1333.00000000 nM
2 activity record(s) imported
InChIKey
FAYUIOXPYLILNE-ODXCJYRJSA-N
SMILES
O[C@]1(c2ccc(F)c(F)c2)CCNC[C@@H]1c1cc(-c2c(Cl)cccc2Cl)on1
Aliases
BDBM50380978 (preferred) (3R,4R)-3-[5-(2,6-dichlorophenyl)isoxazol-3-yl]-4-(3,4-difluorophenyl)piperidin-4-ol (source_name) BDBM50380978 (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:BDBM50380978 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50380978 Open - 10.1016/j.bmcl.2012.03.014 PMID: 22450130
PubChem CID46932237 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O[C@]1(c2ccc(F)c(F)c2)CCNC[C@@H]1c1cc(-c2c(Cl)cccc2Cl)on1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054526/BDB054526.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054526/BDB054526.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054526/BDB054526.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054526/BDB054526.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054526/BDB054526.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50380978 IC50 >9500 nM Low DOI: 10.1016/j.bmcl.2012.03.014
PMID: 22450130 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50380978 IC50 1333 nM Low DOI: 10.1016/j.bmcl.2012.03.014
PMID: 22450130 		1