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BDBM50307989

E3L051749
Internal ID: BDB051749
Activity data available Local docking-ready structure
Dock with Q15257
Structure
/e3_file/ligand_db/generated/BDB051749/BDB051749.sdf
Basic Properties
Compound ID
E3L051749
Internal ID
BDB051749
Molecular formula
C29H27NO5S
Molecular weight
501.604000
Exact mass
501.160994
XLogP
6.1087
TPSA
92.7000
HBA / HBD
5 / 2
Rotatable bonds
7
Heavy atoms / rings
36 / 5
Activity summary
IC50 > 100000.00000000 nM
1 activity record(s) imported
InChIKey
PGQNLABOVUNFPI-UHFFFAOYSA-N
SMILES
CC(C)OC(=O)c1c(-c2ccc(-c3ccccc3)cc2)csc1NC(=O)C1C2C=CC(C2)C1C(=O)O
Aliases
BDBM50307989 (preferred) 4-Biphenyl-4-yl-2-[(3-carboxy-bicyclo[2.2.1]hept-5-ene-2-carbonyl)-amino]-thiophene-3-carboxylic acid isopropylester (source_name) BDBM50307989 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q15257 PTPA;PPP2R4
Serine/threonine-protein phosphatase 2A activator		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50307989 medium
; target=Serine/threonine-protein phosphatase 2A activator
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50307989 Open - 10.1016/j.bmc.2010.01.055 PMID: 20153651
PubChem CID46228829 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)OC(=O)c1c(-c2ccc(-c3ccccc3)cc2)csc1NC(=O)C1C2C=CC(C2)C1C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051749/BDB051749.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051749/BDB051749.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051749/BDB051749.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051749/BDB051749.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051749/BDB051749.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Serine/threonine-protein phosphatase 2A activator
Q15257
E3 ligase component 		BindingDB:BDBM50307989 IC50 >100000 nM Low DOI: 10.1016/j.bmc.2010.01.055
PMID: 20153651 		1