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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Tyrosine-protein phosphatase non-receptor type 1' and Ligand = 'BDBM13814'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Tyrosine-protein phosphatase non-receptor type 1


(Homo sapiens (Human))
BDBM13814
PNG
(({4-[(4E)-2-(1H-1,2,3-benzotriazol-1-yl)-2-[4-(met...)
Show SMILES COC(=O)c1ccc(cc1)C(C\C=C\c1ccccc1)(Cc1ccc(cc1)C(F)(F)P(O)(O)=O)n1nnc2ccccc12
Show InChI InChI=1S/C32H28F2N3O5P/c1-42-30(38)25-15-19-26(20-16-25)31(21-7-10-23-8-3-2-4-9-23,37-29-12-6-5-11-28(29)35-36-37)22-24-13-17-27(18-14-24)32(33,34)43(39,40)41/h2-20H,21-22H2,1H3,(H2,39,40,41)/b10-7+
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n/an/a 39n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein phosphatase non-receptor type 1


(Homo sapiens (Human))
BDBM13814
PNG
(({4-[(4E)-2-(1H-1,2,3-benzotriazol-1-yl)-2-[4-(met...)
Show SMILES COC(=O)c1ccc(cc1)C(C\C=C\c1ccccc1)(Cc1ccc(cc1)C(F)(F)P(O)(O)=O)n1nnc2ccccc12
Show InChI InChI=1S/C32H28F2N3O5P/c1-42-30(38)25-15-19-26(20-16-25)31(21-7-10-23-8-3-2-4-9-23,37-29-12-6-5-11-28(29)35-36-37)22-24-13-17-27(18-14-24)32(33,34)43(39,40)41/h2-20H,21-22H2,1H3,(H2,39,40,41)/b10-7+
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
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AffyNet 
PC cid
PC sid
PDB
UniChem

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PDB
Article
PubMed
n/an/a 39n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of flag-tagged human PTP1B (1 to 298 residues) catalytic domain expressed in Escherichia coli BL21 cells using fluorescein diphosphate as ...


Bioorg Med Chem 24: 3343-52 (2016)


Article DOI: 10.1016/j.bmc.2016.06.035
BindingDB Entry DOI: 10.7270/Q20Z756P
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)