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BDBM50380977

E3L054525
Internal ID: BDB054525
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB054525/BDB054525.sdf
Basic Properties
Compound ID
E3L054525
Internal ID
BDB054525
Molecular formula
C24H23BrF3N3O3
Molecular weight
538.364000
Exact mass
537.087488
XLogP
4.1647
TPSA
87.3900
HBA / HBD
5 / 3
Rotatable bonds
6
Heavy atoms / rings
34 / 4
Activity summary
IC50 unknown 0.14000000 nM
2 activity record(s) imported
InChIKey
WPTSXGNZZOZOLL-KOSHJBKYSA-N
SMILES
CC(=O)NCCc1cc(F)ccc1-c1onc([C@H]2CNCC[C@]2(O)c2ccc(F)c(F)c2)c1Br
Aliases
BDBM50380977 (preferred) N-[2-[2-[4-bromo-3-[(3R,4R)-4-(3,4-difluorophenyl)-4-hydroxy-3-piperidyl]isoxazol-5-yl]-5-fluoro-phenyl]ethyl]acetamide (source_name) BDBM50380977 (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:BDBM50380977 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50380977 Open - 10.1016/j.bmcl.2012.03.014 PMID: 22450130
PubChem CID58083358 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)NCCc1cc(F)ccc1-c1onc([C@H]2CNCC[C@]2(O)c2ccc(F)c(F)c2)c1Br keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054525/BDB054525.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054525/BDB054525.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054525/BDB054525.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054525/BDB054525.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054525/BDB054525.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50380977 IC50 0.14 nM Very high DOI: 10.1016/j.bmcl.2012.03.014
PMID: 22450130 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50380977 IC50 0.7 nM Very high DOI: 10.1016/j.bmcl.2012.03.014
PMID: 22450130 		1