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PubMed code 25559759

Compile data set for download or QSAR
Found 12 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))
BDBM50060922
PNG
(CHEMBL3394769)
Show SMILES OCc1ccc(-c2ccc(O)cc2)c(C(=C2C=CC(=O)C=C2)c2ccc(O)cc2)c1C#Cc1ccc(O)cc1
Show InChI InChI=1S/C34H24O5/c35-21-26-10-20-31(23-4-13-28(37)14-5-23)34(32(26)19-3-22-1-11-27(36)12-2-22)33(24-6-15-29(38)16-7-24)25-8-17-30(39)18-9-25/h1-2,4-18,20,35-38H,21H2
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PubMed
3.00E+3n/an/an/an/an/an/an/an/a



Catholic University of Daegu

Curated by ChEMBL


Assay Description
Mixed-competitive inhibition of human recombinant PTP1B using p-nitrophenylphosphate as substrate by Lineweaver-Burk plot analysis


J Nat Prod 78: 34-42 (2015)


Article DOI: 10.1021/np5005856
BindingDB Entry DOI: 10.7270/Q2TX3H15
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50060921
PNG
(CHEMBL3394770)
Show SMILES COc1ccc(cc1)C(=C1C=CC(=O)C=C1)c1c(ccc(CO)c1C#Cc1ccc(O)cc1)-c1ccc(O)cc1
Show InChI InChI=1S/C35H26O5/c1-40-31-18-9-26(10-19-31)34(25-7-16-30(39)17-8-25)35-32(24-5-14-29(38)15-6-24)21-11-27(22-36)33(35)20-4-23-2-12-28(37)13-3-23/h2-3,5-19,21,36-38H,22H2,1H3
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PubMed
8.90E+3n/an/an/an/an/an/an/an/a



Catholic University of Daegu

Curated by ChEMBL


Assay Description
Mixed-competitive inhibition of human recombinant PTP1B using p-nitrophenylphosphate as substrate by Lineweaver-Burk plot analysis


J Nat Prod 78: 34-42 (2015)


Article DOI: 10.1021/np5005856
BindingDB Entry DOI: 10.7270/Q2TX3H15
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50060920
PNG
(CHEMBL3394771)
Show SMILES OCc1ccc(-c2ccc(O)cc2O)c(c1C#Cc1ccc(O)cc1)C(O)(c1ccc(O)cc1)c1ccc(O)cc1
Show InChI InChI=1S/C34H26O7/c35-20-22-4-17-31(30-18-15-28(39)19-32(30)40)33(29(22)16-3-21-1-9-25(36)10-2-21)34(41,23-5-11-26(37)12-6-23)24-7-13-27(38)14-8-24/h1-2,4-15,17-19,35-41H,20H2
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PubMed
1.03E+4n/an/an/an/an/an/an/an/a



Catholic University of Daegu

Curated by ChEMBL


Assay Description
Noncompetitive inhibition of human recombinant PTP1B using p-nitrophenylphosphate as substrate by Lineweaver-Burk plot analysis


J Nat Prod 78: 34-42 (2015)


Article DOI: 10.1021/np5005856
BindingDB Entry DOI: 10.7270/Q2TX3H15
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50060918
PNG
(SELAGINELLIN | Selaginellin)
Show SMILES Oc1ccc(cc1)C#Cc1cccc(-c2ccc(O)cc2)c1C(=C1C=CC(=O)C=C1)c1ccccc1
Show InChI InChI=1S/C33H22O3/c34-28-17-10-23(11-18-28)9-12-26-7-4-8-31(24-13-19-29(35)20-14-24)33(26)32(25-5-2-1-3-6-25)27-15-21-30(36)22-16-27/h1-8,10-11,13-22,34-35H
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PubMed
1.39E+4n/an/an/an/an/an/an/an/a



Catholic University of Daegu

Curated by ChEMBL


Assay Description
Mixed-competitive inhibition of human recombinant PTP1B using p-nitrophenylphosphate as substrate by Lineweaver-Burk plot analysis


J Nat Prod 78: 34-42 (2015)


Article DOI: 10.1021/np5005856
BindingDB Entry DOI: 10.7270/Q2TX3H15
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50060919
PNG
(CHEMBL3394772)
Show SMILES COCc1ccc(-c2ccc(O)cc2O)c(c1C#Cc1ccc(O)cc1)C(O)(c1ccc(O)cc1)c1ccc(O)cc1
Show InChI InChI=1S/C35H28O7/c1-42-21-23-5-18-32(31-19-16-29(39)20-33(31)40)34(30(23)17-4-22-2-10-26(36)11-3-22)35(41,24-6-12-27(37)13-7-24)25-8-14-28(38)15-9-25/h2-3,5-16,18-20,36-41H,21H2,1H3
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PubMed
1.51E+4n/an/an/an/an/an/an/an/a



Catholic University of Daegu

Curated by ChEMBL


Assay Description
Uncompetitive inhibition of human recombinant PTP1B using p-nitrophenylphosphate as substrate by Lineweaver-Burk plot analysis


J Nat Prod 78: 34-42 (2015)


Article DOI: 10.1021/np5005856
BindingDB Entry DOI: 10.7270/Q2TX3H15
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50060923
PNG
(CHEMBL3394773)
Show SMILES OC(=O)c1nnc(o1)-c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C15H10N2O3/c18-15(19)14-17-16-13(20-14)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H,(H,18,19)
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n/an/a 700n/an/an/an/an/an/a



Catholic University of Daegu

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PTP1B using p-nitrophenylphosphate as substrate


J Nat Prod 78: 34-42 (2015)


Article DOI: 10.1021/np5005856
BindingDB Entry DOI: 10.7270/Q2TX3H15
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50148911
PNG
((3beta)-3-hydroxyurs-12-en-28-oic acid | 3beta-hyd...)
Show SMILES C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C)C(O)=O
Show InChI InChI=1S/C30H48O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,18-19,21-24,31H,9-17H2,1-7H3,(H,32,33)/t18-,19+,21+,22-,23+,24+,27+,28-,29-,30+/m1/s1
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PubMed
n/an/a 3.50E+3n/an/an/an/an/an/a



Catholic University of Daegu

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PTP1B using p-nitrophenylphosphate as substrate


J Nat Prod 78: 34-42 (2015)


Article DOI: 10.1021/np5005856
BindingDB Entry DOI: 10.7270/Q2TX3H15
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50060922
PNG
(CHEMBL3394769)
Show SMILES OCc1ccc(-c2ccc(O)cc2)c(C(=C2C=CC(=O)C=C2)c2ccc(O)cc2)c1C#Cc1ccc(O)cc1
Show InChI InChI=1S/C34H24O5/c35-21-26-10-20-31(23-4-13-28(37)14-5-23)34(32(26)19-3-22-1-11-27(36)12-2-22)33(24-6-15-29(38)16-7-24)25-8-17-30(39)18-9-25/h1-2,4-18,20,35-38H,21H2
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n/an/a 4.60E+3n/an/an/an/an/an/a



Catholic University of Daegu

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PTP1B using p-nitrophenylphosphate as substrate


J Nat Prod 78: 34-42 (2015)


Article DOI: 10.1021/np5005856
BindingDB Entry DOI: 10.7270/Q2TX3H15
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50060921
PNG
(CHEMBL3394770)
Show SMILES COc1ccc(cc1)C(=C1C=CC(=O)C=C1)c1c(ccc(CO)c1C#Cc1ccc(O)cc1)-c1ccc(O)cc1
Show InChI InChI=1S/C35H26O5/c1-40-31-18-9-26(10-19-31)34(25-7-16-30(39)17-8-25)35-32(24-5-14-29(38)15-6-24)21-11-27(22-36)33(35)20-4-23-2-12-28(37)13-3-23/h2-3,5-19,21,36-38H,22H2,1H3
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n/an/a 1.15E+4n/an/an/an/an/an/a



Catholic University of Daegu

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PTP1B using p-nitrophenylphosphate as substrate


J Nat Prod 78: 34-42 (2015)


Article DOI: 10.1021/np5005856
BindingDB Entry DOI: 10.7270/Q2TX3H15
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50060918
PNG
(SELAGINELLIN | Selaginellin)
Show SMILES Oc1ccc(cc1)C#Cc1cccc(-c2ccc(O)cc2)c1C(=C1C=CC(=O)C=C1)c1ccccc1
Show InChI InChI=1S/C33H22O3/c34-28-17-10-23(11-18-28)9-12-26-7-4-8-31(24-13-19-29(35)20-14-24)33(26)32(25-5-2-1-3-6-25)27-15-21-30(36)22-16-27/h1-8,10-11,13-22,34-35H
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n/an/a 1.59E+4n/an/an/an/an/an/a



Catholic University of Daegu

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PTP1B using p-nitrophenylphosphate as substrate


J Nat Prod 78: 34-42 (2015)


Article DOI: 10.1021/np5005856
BindingDB Entry DOI: 10.7270/Q2TX3H15
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50060919
PNG
(CHEMBL3394772)
Show SMILES COCc1ccc(-c2ccc(O)cc2O)c(c1C#Cc1ccc(O)cc1)C(O)(c1ccc(O)cc1)c1ccc(O)cc1
Show InChI InChI=1S/C35H28O7/c1-42-21-23-5-18-32(31-19-16-29(39)20-33(31)40)34(30(23)17-4-22-2-10-26(36)11-3-22)35(41,24-6-12-27(37)13-7-24)25-8-14-28(38)15-9-25/h2-3,5-16,18-20,36-41H,21H2,1H3
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n/an/a 1.94E+4n/an/an/an/an/an/a



Catholic University of Daegu

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PTP1B using p-nitrophenylphosphate as substrate


J Nat Prod 78: 34-42 (2015)


Article DOI: 10.1021/np5005856
BindingDB Entry DOI: 10.7270/Q2TX3H15
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50060920
PNG
(CHEMBL3394771)
Show SMILES OCc1ccc(-c2ccc(O)cc2O)c(c1C#Cc1ccc(O)cc1)C(O)(c1ccc(O)cc1)c1ccc(O)cc1
Show InChI InChI=1S/C34H26O7/c35-20-22-4-17-31(30-18-15-28(39)19-32(30)40)33(29(22)16-3-21-1-9-25(36)10-2-21)34(41,23-5-11-26(37)12-6-23)24-7-13-27(38)14-8-24/h1-2,4-15,17-19,35-41H,20H2
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n/an/a 2.16E+4n/an/an/an/an/an/a



Catholic University of Daegu

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PTP1B using p-nitrophenylphosphate as substrate


J Nat Prod 78: 34-42 (2015)


Article DOI: 10.1021/np5005856
BindingDB Entry DOI: 10.7270/Q2TX3H15
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%