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PubMed code 24593120

Compile data set for download or QSAR
Found 5 hits of Enzyme Inhibition Constant Data   
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
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM50008525
PNG
(CHEMBL3235604)
Show SMILES CC1=CC(C)(C)N=C2C[C@]3(C)C(=O)C(C)(C)N=C3C(C)=C12
Show InChI InChI=1S/C18H24N2O/c1-10-8-16(3,4)19-12-9-18(7)14(11(2)13(10)12)20-17(5,6)15(18)21/h8H,9H2,1-7H3/t18-/m0/s1
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Article
PubMed
n/an/a 6.44E+3n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of PTP1B (unknown origin) using nitrophenyl phosphate as substrate after 30 mins by spectrophotometry


J Nat Prod 77: 807-12 (2014)


Article DOI: 10.1021/np4009078
BindingDB Entry DOI: 10.7270/Q2WW7K61
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM50341989
PNG
(3-(3,5-DIBROMO-4-HYDROXY-BENZOYL)-2-ETHYL-BENZOFUR...)
Show SMILES CCc1oc2cc(ccc2c1C(=O)c1cc(Br)c(O)c(Br)c1)S(=O)(=O)Nc1ccc(cc1)S(=O)(=O)Nc1nccs1
Show InChI InChI=1S/C26H19Br2N3O7S3/c1-2-21-23(24(32)14-11-19(27)25(33)20(28)12-14)18-8-7-17(13-22(18)38-21)41(36,37)30-15-3-5-16(6-4-15)40(34,35)31-26-29-9-10-39-26/h3-13,30,33H,2H2,1H3,(H,29,31)
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Article
PubMed
n/an/a 6.81E+3n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of PTP1B (unknown origin) using nitrophenyl phosphate as substrate after 30 mins by spectrophotometry


J Nat Prod 77: 807-12 (2014)


Article DOI: 10.1021/np4009078
BindingDB Entry DOI: 10.7270/Q2WW7K61
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM50008518
PNG
(CHEMBL3235602)
Show SMILES CC(C)C1=C2C=C3C(C)=CC(C)(C)N=C3C[C@@]2(C)CC1=O
Show InChI InChI=1S/C19H25NO/c1-11(2)17-14-7-13-12(3)8-18(4,5)20-15(13)9-19(14,6)10-16(17)21/h7-8,11H,9-10H2,1-6H3/t19-/m0/s1
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Article
PubMed
n/an/a 9.71E+3n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of PTP1B (unknown origin) using nitrophenyl phosphate as substrate after 30 mins by spectrophotometry


J Nat Prod 77: 807-12 (2014)


Article DOI: 10.1021/np4009078
BindingDB Entry DOI: 10.7270/Q2WW7K61
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM50008517
PNG
(CHEMBL3235601)
Show SMILES CC(C)C1=CC2=C3C(C[C@@]2(C)CC1=O)=NC(C)(C)C=C3C
Show InChI InChI=1S/C19H25NO/c1-11(2)13-7-14-17-12(3)8-18(4,5)20-15(17)9-19(14,6)10-16(13)21/h7-8,11H,9-10H2,1-6H3/t19-/m0/s1
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Article
PubMed
n/an/a 9.97E+3n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of PTP1B (unknown origin) using nitrophenyl phosphate as substrate after 30 mins by spectrophotometry


J Nat Prod 77: 807-12 (2014)


Article DOI: 10.1021/np4009078
BindingDB Entry DOI: 10.7270/Q2WW7K61
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM50008519
PNG
(CHEMBL3235603)
Show SMILES CC(C)[C@@]12CC(=O)C(C)=C1C=C1C(C)=CC(C)(C)N=C1C2
Show InChI InChI=1S/C19H25NO/c1-11(2)19-9-16-14(12(3)8-18(5,6)20-16)7-15(19)13(4)17(21)10-19/h7-8,11H,9-10H2,1-6H3/t19-/m1/s1
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Article
PubMed
n/an/a 1.69E+4n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of PTP1B (unknown origin) using nitrophenyl phosphate as substrate after 30 mins by spectrophotometry


J Nat Prod 77: 807-12 (2014)


Article DOI: 10.1021/np4009078
BindingDB Entry DOI: 10.7270/Q2WW7K61
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%