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BDBM50380988

E3L054536
Internal ID: BDB054536
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB054536/BDB054536.sdf
Basic Properties
Compound ID
E3L054536
Internal ID
BDB054536
Molecular formula
C22H21BrF2N2O2
Molecular weight
463.322000
Exact mass
462.075446
XLogP
4.9638
TPSA
58.2900
HBA / HBD
4 / 2
Rotatable bonds
3
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 0.47000000 nM
2 activity record(s) imported
InChIKey
QPHJBQDZTCDVEK-ZHRRBRCNSA-N
SMILES
Cc1cccc(-c2noc([C@H]3CNCC[C@]3(O)c3ccc(F)c(F)c3)c2Br)c1C
Aliases
BDBM50380988 (preferred) (3S,4R)-3-[4-bromo-3-(2,3-dimethylphenyl)isoxazol-5-yl]-4-(3,4-difluorophenyl)piperidin-4-ol (source_name) BDBM50380988 (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:BDBM50380988 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50380988 Open - 10.1016/j.bmcl.2012.03.014 PMID: 22450130
PubChem CID46932136 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cccc(-c2noc([C@H]3CNCC[C@]3(O)c3ccc(F)c(F)c3)c2Br)c1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054536/BDB054536.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054536/BDB054536.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054536/BDB054536.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054536/BDB054536.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054536/BDB054536.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50380988 IC50 21 nM High DOI: 10.1016/j.bmcl.2012.03.014
PMID: 22450130 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50380988 IC50 0.47 nM Very high DOI: 10.1016/j.bmcl.2012.03.014
PMID: 22450130 		1