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Compile Data Set for Download or QSAR

Found 2115 hits with Last Name = 'srivastava' and Initial = 'a'   
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
Serine/threonine-protein kinase pknB


(Mycobacterium tuberculosis)
BDBM50035670
PNG
(CHEMBL3338456)
Show SMILES NNC(=O)CC(=O)Nc1ccc(F)c(Cl)c1
Show InChI InChI=1S/C9H9ClFN3O2/c10-6-3-5(1-2-7(6)11)13-8(15)4-9(16)14-12/h1-3H,4,12H2,(H,13,15)(H,14,16)
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3.53E+3n/an/an/an/an/an/an/an/a



CSIR-Central Drug Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis PknB


Bioorg Med Chem Lett 24: 5181-4 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.080
BindingDB Entry DOI: 10.7270/Q29G5PDS
More data for this
Ligand-Target Pair
Falcipain-2


(Plasmodium falciparum)
BDBM50261135
PNG
(CHEMBL525938 | LMNNAEHINQFYMFI)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCSC)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCSC)NC(=O)[C@@H](N)CC(C)C)[C@@H](C)CC)C(O)=O |r|
Show InChI InChI=1S/C86H125N21O23S2/c1-10-45(5)70(106-84(127)61(38-51-42-92-43-93-51)102-75(118)55(27-29-69(113)114)95-72(115)47(7)94-78(121)62(39-66(89)110)104-82(125)63(40-67(90)111)103-76(119)56(30-32-131-8)96-73(116)53(87)34-44(3)4)85(128)105-64(41-68(91)112)81(124)97-54(26-28-65(88)109)74(117)99-58(35-48-18-14-12-15-19-48)80(123)101-59(37-50-22-24-52(108)25-23-50)79(122)98-57(31-33-132-9)77(120)100-60(36-49-20-16-13-17-21-49)83(126)107-71(86(129)130)46(6)11-2/h12-25,42-47,53-64,70-71,108H,10-11,26-41,87H2,1-9H3,(H2,88,109)(H2,89,110)(H2,90,111)(H2,91,112)(H,92,93)(H,94,121)(H,95,115)(H,96,116)(H,97,124)(H,98,122)(H,99,117)(H,100,120)(H,101,123)(H,102,118)(H,103,119)(H,104,125)(H,105,128)(H,106,127)(H,107,126)(H,113,114)(H,129,130)/t45-,46-,47-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,70-,71-/m0/s1
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3.80E+3n/an/an/an/an/an/an/an/a



International Center for Genetic Engineering and Biotechnology

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum recombinant falcipain-2


J Med Chem 51: 3116-23 (2008)


Article DOI: 10.1021/jm070735f
BindingDB Entry DOI: 10.7270/Q20G3JZR
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pknB


(Mycobacterium tuberculosis)
BDBM50035656
PNG
(CHEMBL1986389)
Show SMILES NNC(=O)CC(=O)Nc1ccc(cc1)C(O)=O
Show InChI InChI=1S/C10H11N3O4/c11-13-9(15)5-8(14)12-7-3-1-6(2-4-7)10(16)17/h1-4H,5,11H2,(H,12,14)(H,13,15)(H,16,17)
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3.86E+3n/an/an/an/an/an/an/an/a



CSIR-Central Drug Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis PknB


Bioorg Med Chem Lett 24: 5181-4 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.080
BindingDB Entry DOI: 10.7270/Q29G5PDS
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pknB


(Mycobacterium tuberculosis)
BDBM50035662
PNG
(CHEMBL3338464)
Show SMILES COc1ccc(NC(=O)CC(=O)NN)c(OC)c1
Show InChI InChI=1S/C11H15N3O4/c1-17-7-3-4-8(9(5-7)18-2)13-10(15)6-11(16)14-12/h3-5H,6,12H2,1-2H3,(H,13,15)(H,14,16)
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5.25E+3n/an/an/an/an/an/an/an/a



CSIR-Central Drug Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis PknB


Bioorg Med Chem Lett 24: 5181-4 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.080
BindingDB Entry DOI: 10.7270/Q29G5PDS
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pknB


(Mycobacterium tuberculosis)
BDBM50035666
PNG
(CHEMBL3338460)
Show SMILES NNC(=O)CC(=O)Nc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O
Show InChI InChI=1S/C9H9N5O6/c10-12-9(16)4-8(15)11-6-2-1-5(13(17)18)3-7(6)14(19)20/h1-3H,4,10H2,(H,11,15)(H,12,16)
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6.38E+3n/an/an/an/an/an/an/an/a



CSIR-Central Drug Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis PknB


Bioorg Med Chem Lett 24: 5181-4 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.080
BindingDB Entry DOI: 10.7270/Q29G5PDS
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pknB


(Mycobacterium tuberculosis)
BDBM50035663
PNG
(CHEMBL3338463)
Show SMILES COc1ccc(OC)c(NC(=O)CC(=O)NN)c1
Show InChI InChI=1S/C11H15N3O4/c1-17-7-3-4-9(18-2)8(5-7)13-10(15)6-11(16)14-12/h3-5H,6,12H2,1-2H3,(H,13,15)(H,14,16)
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7.01E+3n/an/an/an/an/an/an/an/a



CSIR-Central Drug Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis PknB


Bioorg Med Chem Lett 24: 5181-4 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.080
BindingDB Entry DOI: 10.7270/Q29G5PDS
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pknB


(Mycobacterium tuberculosis)
BDBM50035657
PNG
(CHEMBL3338469)
Show SMILES NNC(=O)CC(=O)Nc1ccccc1C(O)=O
Show InChI InChI=1S/C10H11N3O4/c11-13-9(15)5-8(14)12-7-4-2-1-3-6(7)10(16)17/h1-4H,5,11H2,(H,12,14)(H,13,15)(H,16,17)
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7.32E+3n/an/an/an/an/an/an/an/a



CSIR-Central Drug Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis PknB


Bioorg Med Chem Lett 24: 5181-4 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.080
BindingDB Entry DOI: 10.7270/Q29G5PDS
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pknB


(Mycobacterium tuberculosis)
BDBM50035658
PNG
(CHEMBL3338468)
Show SMILES NNC(=O)CC(=O)Nc1ccc(cc1)S(O)(=O)=O
Show InChI InChI=1S/C9H11N3O5S/c10-12-9(14)5-8(13)11-6-1-3-7(4-2-6)18(15,16)17/h1-4H,5,10H2,(H,11,13)(H,12,14)(H,15,16,17)
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7.59E+3n/an/an/an/an/an/an/an/a



CSIR-Central Drug Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis PknB


Bioorg Med Chem Lett 24: 5181-4 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.080
BindingDB Entry DOI: 10.7270/Q29G5PDS
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pknB


(Mycobacterium tuberculosis)
BDBM50035665
PNG
(CHEMBL3338461)
Show SMILES NNC(=O)CC(=O)Nc1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C9H9Cl2N3O2/c10-5-1-6(11)3-7(2-5)13-8(15)4-9(16)14-12/h1-3H,4,12H2,(H,13,15)(H,14,16)
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7.68E+3n/an/an/an/an/an/an/an/a



CSIR-Central Drug Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis PknB


Bioorg Med Chem Lett 24: 5181-4 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.080
BindingDB Entry DOI: 10.7270/Q29G5PDS
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pknB


(Mycobacterium tuberculosis)
BDBM50035659
PNG
(CHEMBL3338467)
Show SMILES CCCc1ccc(NC(=O)CC(=O)NN)cc1
Show InChI InChI=1S/C12H17N3O2/c1-2-3-9-4-6-10(7-5-9)14-11(16)8-12(17)15-13/h4-7H,2-3,8,13H2,1H3,(H,14,16)(H,15,17)
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9.04E+3n/an/an/an/an/an/an/an/a



CSIR-Central Drug Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis PknB


Bioorg Med Chem Lett 24: 5181-4 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.080
BindingDB Entry DOI: 10.7270/Q29G5PDS
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pknB


(Mycobacterium tuberculosis)
BDBM50035664
PNG
(CHEMBL3338462)
Show SMILES NNC(=O)CC(=O)Nc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C9H9Cl2N3O2/c10-6-2-1-5(3-7(6)11)13-8(15)4-9(16)14-12/h1-3H,4,12H2,(H,13,15)(H,14,16)
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9.21E+3n/an/an/an/an/an/an/an/a



CSIR-Central Drug Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis PknB


Bioorg Med Chem Lett 24: 5181-4 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.080
BindingDB Entry DOI: 10.7270/Q29G5PDS
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pknB


(Mycobacterium tuberculosis)
BDBM50035667
PNG
(CHEMBL3338459)
Show SMILES NNC(=O)CC(=O)Nc1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C9H10N4O4/c10-12-9(15)5-8(14)11-6-1-3-7(4-2-6)13(16)17/h1-4H,5,10H2,(H,11,14)(H,12,15)
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1.08E+4n/an/an/an/an/an/an/an/a



CSIR-Central Drug Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis PknB


Bioorg Med Chem Lett 24: 5181-4 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.080
BindingDB Entry DOI: 10.7270/Q29G5PDS
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pknB


(Mycobacterium tuberculosis)
BDBM50035668
PNG
(CHEMBL3338458)
Show SMILES NNC(=O)CC(=O)Nc1cccc(c1)[N+]([O-])=O
Show InChI InChI=1S/C9H10N4O4/c10-12-9(15)5-8(14)11-6-2-1-3-7(4-6)13(16)17/h1-4H,5,10H2,(H,11,14)(H,12,15)
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1.25E+4n/an/an/an/an/an/an/an/a



CSIR-Central Drug Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis PknB


Bioorg Med Chem Lett 24: 5181-4 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.080
BindingDB Entry DOI: 10.7270/Q29G5PDS
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pknB


(Mycobacterium tuberculosis)
BDBM50035661
PNG
(CHEMBL3338465)
Show SMILES CCN(CC)c1ccc(NC(=O)CC(=O)NN)cc1
Show InChI InChI=1S/C13H20N4O2/c1-3-17(4-2)11-7-5-10(6-8-11)15-12(18)9-13(19)16-14/h5-8H,3-4,9,14H2,1-2H3,(H,15,18)(H,16,19)
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1.31E+4n/an/an/an/an/an/an/an/a



CSIR-Central Drug Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis PknB


Bioorg Med Chem Lett 24: 5181-4 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.080
BindingDB Entry DOI: 10.7270/Q29G5PDS
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pknB


(Mycobacterium tuberculosis)
BDBM50035655
PNG
(CHEMBL3338470)
Show SMILES NNC(=O)CC(=O)NCc1ccco1
Show InChI InChI=1S/C8H11N3O3/c9-11-8(13)4-7(12)10-5-6-2-1-3-14-6/h1-3H,4-5,9H2,(H,10,12)(H,11,13)
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1.85E+4n/an/an/an/an/an/an/an/a



CSIR-Central Drug Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis PknB


Bioorg Med Chem Lett 24: 5181-4 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.080
BindingDB Entry DOI: 10.7270/Q29G5PDS
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pknB


(Mycobacterium tuberculosis)
BDBM50035669
PNG
(CHEMBL3338457)
Show SMILES NNC(=O)CC(=O)Nc1ccccc1[N+]([O-])=O
Show InChI InChI=1S/C9H10N4O4/c10-12-9(15)5-8(14)11-6-3-1-2-4-7(6)13(16)17/h1-4H,5,10H2,(H,11,14)(H,12,15)
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2.29E+4n/an/an/an/an/an/an/an/a



CSIR-Central Drug Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis PknB


Bioorg Med Chem Lett 24: 5181-4 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.080
BindingDB Entry DOI: 10.7270/Q29G5PDS
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM93118
PNG
(PTP1B Inhibitor, 19)
Show SMILES CC(=O)Oc1ccc(C2=NOC(C2)c2ccccc2)c(OC(C)=O)c1 |t:8|
Show InChI InChI=1S/C19H17NO5/c1-12(21)23-15-8-9-16(19(10-15)24-13(2)22)17-11-18(25-20-17)14-6-4-3-5-7-14/h3-10,18H,11H2,1-2H3
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2.50E+4n/a 6.27E+4n/an/an/an/a7.0n/a



Central Drug Research Institute,



Assay Description
The effect of the test compounds on PTP1B was studied by preincubating the test compound with enzyme in the reaction system for 10 min and determinin...


Medicinal Chemistry Research 17: 123-136 (2008)


BindingDB Entry DOI: 10.7270/Q2JQ0ZMG
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50266158
PNG
(CHEMBL510225 | Dimethyl-[2-(4-naphtho[1,2-d]oxazol...)
Show SMILES CN(C)CCOc1ccc(cc1)-c1nc2c(ccc3ccccc23)o1
Show InChI InChI=1S/C21H20N2O2/c1-23(2)13-14-24-17-10-7-16(8-11-17)21-22-20-18-6-4-3-5-15(18)9-12-19(20)25-21/h3-12H,13-14H2,1-2H3
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2.51E+4n/an/an/an/an/an/an/an/a



Central Drug Research Institute

Curated by ChEMBL


Assay Description
Inhibition of of PTP1B (unknown origin) assessed as residual enzyme activity


Eur J Med Chem 44: 109-16 (2008)


Article DOI: 10.1016/j.ejmech.2008.03.009
BindingDB Entry DOI: 10.7270/Q2FN1602
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pknB


(Mycobacterium tuberculosis)
BDBM50035660
PNG
(CHEMBL3338466)
Show SMILES CCCCc1ccc(NC(=O)CC(=O)NN)cc1
Show InChI InChI=1S/C13H19N3O2/c1-2-3-4-10-5-7-11(8-6-10)15-12(17)9-13(18)16-14/h5-8H,2-4,9,14H2,1H3,(H,15,17)(H,16,18)
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2.65E+4n/an/an/an/an/an/an/an/a



CSIR-Central Drug Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis PknB


Bioorg Med Chem Lett 24: 5181-4 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.080
BindingDB Entry DOI: 10.7270/Q29G5PDS
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50266161
PNG
(2-[4-(2-Piperidine-1-yl-ethoxy)-phenyl]-naphtho[1,...)
Show SMILES C(CN1CCCCC1)Oc1ccc(cc1)-c1nc2c(ccc3ccccc23)o1
Show InChI InChI=1S/C24H24N2O2/c1-4-14-26(15-5-1)16-17-27-20-11-8-19(9-12-20)24-25-23-21-7-3-2-6-18(21)10-13-22(23)28-24/h2-3,6-13H,1,4-5,14-17H2
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2.71E+4n/an/an/an/an/an/an/an/a



Central Drug Research Institute

Curated by ChEMBL


Assay Description
Inhibition of of PTP1B (unknown origin) assessed as residual enzyme activity in presence of Triton X-100


Eur J Med Chem 44: 109-16 (2008)


Article DOI: 10.1016/j.ejmech.2008.03.009
BindingDB Entry DOI: 10.7270/Q2FN1602
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50198352
PNG
(1-(5-acetyl-6,6'-dihydroxy-2',3'-dihydro-[2,3']-bi...)
Show SMILES CC(=O)c1ccc2oc(cc2c1O)-c1coc2ccc(C(C)=O)c(O)c12
Show InChI InChI=1S/C20H14O6/c1-9(21)11-3-5-15-13(19(11)23)7-17(26-15)14-8-25-16-6-4-12(10(2)22)20(24)18(14)16/h3-8,23-24H,1-2H3
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2.75E+4n/an/an/an/an/an/an/an/a



Central Drug Research Institute

Curated by ChEMBL


Assay Description
Inhibition of PTP1B in presence of 0.01% Triton X-100


Bioorg Med Chem 15: 727-34 (2006)


Article DOI: 10.1016/j.bmc.2006.10.053
BindingDB Entry DOI: 10.7270/Q2CR5T1W
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50266161
PNG
(2-[4-(2-Piperidine-1-yl-ethoxy)-phenyl]-naphtho[1,...)
Show SMILES C(CN1CCCCC1)Oc1ccc(cc1)-c1nc2c(ccc3ccccc23)o1
Show InChI InChI=1S/C24H24N2O2/c1-4-14-26(15-5-1)16-17-27-20-11-8-19(9-12-20)24-25-23-21-7-3-2-6-18(21)10-13-22(23)28-24/h2-3,6-13H,1,4-5,14-17H2
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2.75E+4n/an/an/an/an/an/an/an/a



Central Drug Research Institute

Curated by ChEMBL


Assay Description
Inhibition of of PTP1B (unknown origin) assessed as residual enzyme activity


Eur J Med Chem 44: 109-16 (2008)


Article DOI: 10.1016/j.ejmech.2008.03.009
BindingDB Entry DOI: 10.7270/Q2FN1602
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50182133
PNG
(3-(4-methoxybenzofuran-5-yl)-5-(4-methoxyphenyl)-4...)
Show SMILES COc1ccc(cc1)C1CC(=NO1)c1ccc2occc2c1OC |c:11|
Show InChI InChI=1S/C19H17NO4/c1-21-13-5-3-12(4-6-13)18-11-16(20-24-18)14-7-8-17-15(9-10-23-17)19(14)22-2/h3-10,18H,11H2,1-2H3
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2.75E+4n/an/an/an/an/an/an/an/a



Central Drug Research Institute

Curated by ChEMBL


Assay Description
Inhibition of PTP1B


Bioorg Med Chem Lett 16: 2139-43 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.062
BindingDB Entry DOI: 10.7270/Q29K49ST
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50266158
PNG
(CHEMBL510225 | Dimethyl-[2-(4-naphtho[1,2-d]oxazol...)
Show SMILES CN(C)CCOc1ccc(cc1)-c1nc2c(ccc3ccccc23)o1
Show InChI InChI=1S/C21H20N2O2/c1-23(2)13-14-24-17-10-7-16(8-11-17)21-22-20-18-6-4-3-5-15(18)9-12-19(20)25-21/h3-12H,13-14H2,1-2H3
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2.87E+4n/an/an/an/an/an/an/an/a



Central Drug Research Institute

Curated by ChEMBL


Assay Description
Inhibition of of PTP1B (unknown origin) assessed as residual enzyme activity in presence of Triton X-100


Eur J Med Chem 44: 109-16 (2008)


Article DOI: 10.1016/j.ejmech.2008.03.009
BindingDB Entry DOI: 10.7270/Q2FN1602
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM93109
PNG
(PTP1B Inhibitor, 5)
Show SMILES COc1c(ccc2OC(C)(C)C=Cc12)C1=NOC(C1)c1ccccc1 |c:11,t:16|
Show InChI InChI=1S/C21H21NO3/c1-21(2)12-11-16-18(24-21)10-9-15(20(16)23-3)17-13-19(25-22-17)14-7-5-4-6-8-14/h4-12,19H,13H2,1-3H3
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3.00E+4n/a 7.00E+4n/an/an/an/a7.0n/a



Central Drug Research Institute,



Assay Description
The effect of the test compounds on PTP1B was studied by preincubating the test compound with enzyme in the reaction system for 10 min and determinin...


Medicinal Chemistry Research 17: 123-136 (2008)


BindingDB Entry DOI: 10.7270/Q2JQ0ZMG
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50182134
PNG
(3-(4,7-dimethoxybenzofuran-5-yl)-5-phenyl-4,5-dihy...)
Show SMILES COc1cc(C2=NOC(C2)c2ccccc2)c(OC)c2ccoc12 |t:5|
Show InChI InChI=1S/C19H17NO4/c1-21-17-10-14(18(22-2)13-8-9-23-19(13)17)15-11-16(24-20-15)12-6-4-3-5-7-12/h3-10,16H,11H2,1-2H3
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3.00E+4n/an/an/an/an/an/an/an/a



Central Drug Research Institute

Curated by ChEMBL


Assay Description
Inhibition of PTP1B


Bioorg Med Chem Lett 16: 2139-43 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.062
BindingDB Entry DOI: 10.7270/Q29K49ST
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50198349
PNG
(7-(4-methoxy-phenyl)-furo[3,2-g]chromen-5-one | CH...)
Show SMILES COc1ccc(cc1)-c1cc(=O)c2cc3ccoc3cc2o1
Show InChI InChI=1S/C18H12O4/c1-20-13-4-2-11(3-5-13)17-9-15(19)14-8-12-6-7-21-16(12)10-18(14)22-17/h2-10H,1H3
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3.00E+4n/an/an/an/an/an/an/an/a



Central Drug Research Institute

Curated by ChEMBL


Assay Description
Inhibition of PTP1B


Bioorg Med Chem 15: 727-34 (2006)


Article DOI: 10.1016/j.bmc.2006.10.053
BindingDB Entry DOI: 10.7270/Q2CR5T1W
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50182131
PNG
(3-(4,7-dimethoxybenzofuran-5-yl)-5-(4-methoxypheny...)
Show SMILES COc1ccc(cc1)C1CC(=NO1)c1cc(OC)c2occc2c1OC |c:11|
Show InChI InChI=1S/C20H19NO5/c1-22-13-6-4-12(5-7-13)17-11-16(21-26-17)15-10-18(23-2)20-14(8-9-25-20)19(15)24-3/h4-10,17H,11H2,1-3H3
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3.20E+4n/an/an/an/an/an/an/an/a



Central Drug Research Institute

Curated by ChEMBL


Assay Description
Inhibition of PTP1B


Bioorg Med Chem Lett 16: 2139-43 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.062
BindingDB Entry DOI: 10.7270/Q29K49ST
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM93111
PNG
(PTP1B Inhibitor, 7)
Show SMILES COc1c(ccc2OC(C)(C)C=Cc12)C1=NOC(C1)c1ccccn1 |c:11,t:16|
Show InChI InChI=1S/C20H20N2O3/c1-20(2)10-9-14-17(24-20)8-7-13(19(14)23-3)16-12-18(25-22-16)15-6-4-5-11-21-15/h4-11,18H,12H2,1-3H3
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3.40E+4n/a 8.70E+4n/an/an/an/a7.0n/a



Central Drug Research Institute,



Assay Description
The effect of the test compounds on PTP1B was studied by preincubating the test compound with enzyme in the reaction system for 10 min and determinin...


Medicinal Chemistry Research 17: 123-136 (2008)


BindingDB Entry DOI: 10.7270/Q2JQ0ZMG
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50266231
PNG
(CHEMBL510460 | Dimethyl-[3-(4-naphtho[1,2-d]oxazol...)
Show SMILES CN(C)CCCOc1ccc(cc1)-c1nc2c(ccc3ccccc23)o1
Show InChI InChI=1S/C22H22N2O2/c1-24(2)14-5-15-25-18-11-8-17(9-12-18)22-23-21-19-7-4-3-6-16(19)10-13-20(21)26-22/h3-4,6-13H,5,14-15H2,1-2H3
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3.41E+4n/an/an/an/an/an/an/an/a



Central Drug Research Institute

Curated by ChEMBL


Assay Description
Inhibition of of PTP1B (unknown origin) assessed as residual enzyme activity


Eur J Med Chem 44: 109-16 (2008)


Article DOI: 10.1016/j.ejmech.2008.03.009
BindingDB Entry DOI: 10.7270/Q2FN1602
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50266160
PNG
(2-[4-(2-Pyrrolidin-1-yl-ethoxy)-phenyl]-naphtho[1,...)
Show SMILES C(CN1CCCC1)Oc1ccc(cc1)-c1nc2c(ccc3ccccc23)o1
Show InChI InChI=1S/C23H22N2O2/c1-2-6-20-17(5-1)9-12-21-22(20)24-23(27-21)18-7-10-19(11-8-18)26-16-15-25-13-3-4-14-25/h1-2,5-12H,3-4,13-16H2
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3.42E+4n/an/an/an/an/an/an/an/a



Central Drug Research Institute

Curated by ChEMBL


Assay Description
Inhibition of of PTP1B (unknown origin) assessed as residual enzyme activity


Eur J Med Chem 44: 109-16 (2008)


Article DOI: 10.1016/j.ejmech.2008.03.009
BindingDB Entry DOI: 10.7270/Q2FN1602
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50198352
PNG
(1-(5-acetyl-6,6'-dihydroxy-2',3'-dihydro-[2,3']-bi...)
Show SMILES CC(=O)c1ccc2oc(cc2c1O)-c1coc2ccc(C(C)=O)c(O)c12
Show InChI InChI=1S/C20H14O6/c1-9(21)11-3-5-15-13(19(11)23)7-17(26-15)14-8-25-16-6-4-12(10(2)22)20(24)18(14)16/h3-8,23-24H,1-2H3
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3.50E+4n/an/an/an/an/an/an/an/a



Central Drug Research Institute

Curated by ChEMBL


Assay Description
Inhibition of PTP1B


Bioorg Med Chem 15: 727-34 (2006)


Article DOI: 10.1016/j.bmc.2006.10.053
BindingDB Entry DOI: 10.7270/Q2CR5T1W
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50266159
PNG
(CHEMBL506882 | Diethyl-[2-(4-naphtho[1,2-d]oxazol-...)
Show SMILES CCN(CC)CCOc1ccc(cc1)-c1nc2c(ccc3ccccc23)o1
Show InChI InChI=1S/C23H24N2O2/c1-3-25(4-2)15-16-26-19-12-9-18(10-13-19)23-24-22-20-8-6-5-7-17(20)11-14-21(22)27-23/h5-14H,3-4,15-16H2,1-2H3
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3.50E+4n/an/an/an/an/an/an/an/a



Central Drug Research Institute

Curated by ChEMBL


Assay Description
Inhibition of of PTP1B (unknown origin) assessed as residual enzyme activity


Eur J Med Chem 44: 109-16 (2008)


Article DOI: 10.1016/j.ejmech.2008.03.009
BindingDB Entry DOI: 10.7270/Q2FN1602
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50198349
PNG
(7-(4-methoxy-phenyl)-furo[3,2-g]chromen-5-one | CH...)
Show SMILES COc1ccc(cc1)-c1cc(=O)c2cc3ccoc3cc2o1
Show InChI InChI=1S/C18H12O4/c1-20-13-4-2-11(3-5-13)17-9-15(19)14-8-12-6-7-21-16(12)10-18(14)22-17/h2-10H,1H3
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3.60E+4n/an/an/an/an/an/an/an/a



Central Drug Research Institute

Curated by ChEMBL


Assay Description
Inhibition of PTP1B in presence of 0.01% Triton X-100


Bioorg Med Chem 15: 727-34 (2006)


Article DOI: 10.1016/j.bmc.2006.10.053
BindingDB Entry DOI: 10.7270/Q2CR5T1W
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50266231
PNG
(CHEMBL510460 | Dimethyl-[3-(4-naphtho[1,2-d]oxazol...)
Show SMILES CN(C)CCCOc1ccc(cc1)-c1nc2c(ccc3ccccc23)o1
Show InChI InChI=1S/C22H22N2O2/c1-24(2)14-5-15-25-18-11-8-17(9-12-18)22-23-21-19-7-4-3-6-16(19)10-13-20(21)26-22/h3-4,6-13H,5,14-15H2,1-2H3
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3.63E+4n/an/an/an/an/an/an/an/a



Central Drug Research Institute

Curated by ChEMBL


Assay Description
Inhibition of of PTP1B (unknown origin) assessed as residual enzyme activity in presence of Triton X-100


Eur J Med Chem 44: 109-16 (2008)


Article DOI: 10.1016/j.ejmech.2008.03.009
BindingDB Entry DOI: 10.7270/Q2FN1602
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50266160
PNG
(2-[4-(2-Pyrrolidin-1-yl-ethoxy)-phenyl]-naphtho[1,...)
Show SMILES C(CN1CCCC1)Oc1ccc(cc1)-c1nc2c(ccc3ccccc23)o1
Show InChI InChI=1S/C23H22N2O2/c1-2-6-20-17(5-1)9-12-21-22(20)24-23(27-21)18-7-10-19(11-8-18)26-16-15-25-13-3-4-14-25/h1-2,5-12H,3-4,13-16H2
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3.70E+4n/an/an/an/an/an/an/an/a



Central Drug Research Institute

Curated by ChEMBL


Assay Description
Inhibition of of PTP1B (unknown origin) assessed as residual enzyme activity in presence of Triton X-100


Eur J Med Chem 44: 109-16 (2008)


Article DOI: 10.1016/j.ejmech.2008.03.009
BindingDB Entry DOI: 10.7270/Q2FN1602
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50198350
PNG
(1-(5-acetyl-4,4'-dihydroxy-2',3'-dihydro-[2,3']bib...)
Show SMILES CC(=O)c1cc2cc(oc2cc1O)-c1coc2cc(O)c(cc12)C(C)=O
Show InChI InChI=1S/C20H14O6/c1-9(21)12-3-11-4-20(26-18(11)6-16(12)23)15-8-25-19-7-17(24)13(10(2)22)5-14(15)19/h3-8,23-24H,1-2H3
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3.70E+4n/an/an/an/an/an/an/an/a



Central Drug Research Institute

Curated by ChEMBL


Assay Description
Inhibition of PTP1B


Bioorg Med Chem 15: 727-34 (2006)


Article DOI: 10.1016/j.bmc.2006.10.053
BindingDB Entry DOI: 10.7270/Q2CR5T1W
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50266232
PNG
(CHEMBL458009 | Diethyl-[3-(4-naphtho[1,2-d]oxazol-...)
Show SMILES CCN(CC)CCCOc1ccc(cc1)-c1nc2c(ccc3ccccc23)o1
Show InChI InChI=1S/C24H26N2O2/c1-3-26(4-2)16-7-17-27-20-13-10-19(11-14-20)24-25-23-21-9-6-5-8-18(21)12-15-22(23)28-24/h5-6,8-15H,3-4,7,16-17H2,1-2H3
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4.05E+4n/an/an/an/an/an/an/an/a



Central Drug Research Institute

Curated by ChEMBL


Assay Description
Inhibition of of PTP1B (unknown origin) assessed as residual enzyme activity


Eur J Med Chem 44: 109-16 (2008)


Article DOI: 10.1016/j.ejmech.2008.03.009
BindingDB Entry DOI: 10.7270/Q2FN1602
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50266162
PNG
(Butyl-methyl-[2-(4-naphtho[1,2-d]oxazol-2-yl-pheno...)
Show SMILES CCCCN(C)CCOc1ccc(cc1)-c1nc2c(ccc3ccccc23)o1
Show InChI InChI=1S/C24H26N2O2/c1-3-4-15-26(2)16-17-27-20-12-9-19(10-13-20)24-25-23-21-8-6-5-7-18(21)11-14-22(23)28-24/h5-14H,3-4,15-17H2,1-2H3
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4.10E+4n/an/an/an/an/an/an/an/a



Central Drug Research Institute

Curated by ChEMBL


Assay Description
Inhibition of of PTP1B (unknown origin) assessed as residual enzyme activity in presence of Triton X-100


Eur J Med Chem 44: 109-16 (2008)


Article DOI: 10.1016/j.ejmech.2008.03.009
BindingDB Entry DOI: 10.7270/Q2FN1602
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50266232
PNG
(CHEMBL458009 | Diethyl-[3-(4-naphtho[1,2-d]oxazol-...)
Show SMILES CCN(CC)CCCOc1ccc(cc1)-c1nc2c(ccc3ccccc23)o1
Show InChI InChI=1S/C24H26N2O2/c1-3-26(4-2)16-7-17-27-20-13-10-19(11-14-20)24-25-23-21-9-6-5-8-18(21)12-15-22(23)28-24/h5-6,8-15H,3-4,7,16-17H2,1-2H3
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4.10E+4n/an/an/an/an/an/an/an/a



Central Drug Research Institute

Curated by ChEMBL


Assay Description
Inhibition of of PTP1B (unknown origin) assessed as residual enzyme activity in presence of Triton X-100


Eur J Med Chem 44: 109-16 (2008)


Article DOI: 10.1016/j.ejmech.2008.03.009
BindingDB Entry DOI: 10.7270/Q2FN1602
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50266162
PNG
(Butyl-methyl-[2-(4-naphtho[1,2-d]oxazol-2-yl-pheno...)
Show SMILES CCCCN(C)CCOc1ccc(cc1)-c1nc2c(ccc3ccccc23)o1
Show InChI InChI=1S/C24H26N2O2/c1-3-4-15-26(2)16-17-27-20-12-9-19(10-13-20)24-25-23-21-8-6-5-7-18(21)11-14-22(23)28-24/h5-14H,3-4,15-17H2,1-2H3
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4.44E+4n/an/an/an/an/an/an/an/a



Central Drug Research Institute

Curated by ChEMBL


Assay Description
Inhibition of of PTP1B (unknown origin) assessed as residual enzyme activity


Eur J Med Chem 44: 109-16 (2008)


Article DOI: 10.1016/j.ejmech.2008.03.009
BindingDB Entry DOI: 10.7270/Q2FN1602
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50198348
PNG
(7-phenyl-furo[3,2-g]chromen-5-one | CHEMBL388814)
Show SMILES O=c1cc(oc2cc3occc3cc12)-c1ccccc1
Show InChI InChI=1S/C17H10O3/c18-14-9-16(11-4-2-1-3-5-11)20-17-10-15-12(6-7-19-15)8-13(14)17/h1-10H
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4.50E+4n/an/an/an/an/an/an/an/a



Central Drug Research Institute

Curated by ChEMBL


Assay Description
Inhibition of PTP1B in presence of 0.01% Triton X-100


Bioorg Med Chem 15: 727-34 (2006)


Article DOI: 10.1016/j.bmc.2006.10.053
BindingDB Entry DOI: 10.7270/Q2CR5T1W
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50182135
PNG
(3-(4-methoxybenzofuran-5-yl)-5-phenyl-4,5-dihydroi...)
Show SMILES COc1c(ccc2occc12)C1=NOC(C1)c1ccccc1 |t:13|
Show InChI InChI=1S/C18H15NO3/c1-20-18-13(7-8-16-14(18)9-10-21-16)15-11-17(22-19-15)12-5-3-2-4-6-12/h2-10,17H,11H2,1H3
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4.50E+4n/an/an/an/an/an/an/an/a



Central Drug Research Institute

Curated by ChEMBL


Assay Description
Inhibition of PTP1B


Bioorg Med Chem Lett 16: 2139-43 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.062
BindingDB Entry DOI: 10.7270/Q29K49ST
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM93113
PNG
(PTP1B Inhibitor, 11)
Show SMILES COc1ccc(cc1)C1CC(=NO1)c1ccc(C=O)cc1OC |c:11|
Show InChI InChI=1S/C18H17NO4/c1-21-14-6-4-13(5-7-14)17-10-16(19-23-17)15-8-3-12(11-20)9-18(15)22-2/h3-9,11,17H,10H2,1-2H3
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4.80E+4n/a 6.70E+4n/an/an/an/a7.0n/a



Central Drug Research Institute,



Assay Description
The effect of the test compounds on PTP1B was studied by preincubating the test compound with enzyme in the reaction system for 10 min and determinin...


Medicinal Chemistry Research 17: 123-136 (2008)


BindingDB Entry DOI: 10.7270/Q2JQ0ZMG
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM93112
PNG
(PTP1B Inhibitor, 10)
Show SMILES COc1cc(C=O)ccc1C1=NOC(C1)c1ccccc1 |t:11|
Show InChI InChI=1S/C17H15NO3/c1-20-17-9-12(11-19)7-8-14(17)15-10-16(21-18-15)13-5-3-2-4-6-13/h2-9,11,16H,10H2,1H3
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4.80E+4n/a 6.90E+4n/an/an/an/a7.0n/a



Central Drug Research Institute,



Assay Description
The effect of the test compounds on PTP1B was studied by preincubating the test compound with enzyme in the reaction system for 10 min and determinin...


Medicinal Chemistry Research 17: 123-136 (2008)


BindingDB Entry DOI: 10.7270/Q2JQ0ZMG
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50198351
PNG
(1-(7'-acetyl-6,6'-dihydroxy-2',3'-dihydro-[2,3']bi...)
Show SMILES CC(=O)c1c(O)ccc2cc(oc12)-c1coc2c(C(C)=O)c(O)ccc12
Show InChI InChI=1S/C20H14O6/c1-9(21)17-14(23)5-3-11-7-16(26-19(11)17)13-8-25-20-12(13)4-6-15(24)18(20)10(2)22/h3-8,23-24H,1-2H3
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5.40E+4n/an/an/an/an/an/an/an/a



Central Drug Research Institute

Curated by ChEMBL


Assay Description
Inhibition of PTP1B in presence of 0.01% Triton X-100


Bioorg Med Chem 15: 727-34 (2006)


Article DOI: 10.1016/j.bmc.2006.10.053
BindingDB Entry DOI: 10.7270/Q2CR5T1W
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM93110
PNG
(PTP1B Inhibitor, 6)
Show SMILES COc1ccc(cc1)C1CC(=NO1)c1ccc2OC(C)(C)C=Cc2c1OC |c:11,23|
Show InChI InChI=1S/C22H23NO4/c1-22(2)12-11-17-19(26-22)10-9-16(21(17)25-4)18-13-20(27-23-18)14-5-7-15(24-3)8-6-14/h5-12,20H,13H2,1-4H3
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5.60E+4n/a 9.10E+4n/an/an/an/a7.0n/a



Central Drug Research Institute,



Assay Description
The effect of the test compounds on PTP1B was studied by preincubating the test compound with enzyme in the reaction system for 10 min and determinin...


Medicinal Chemistry Research 17: 123-136 (2008)


BindingDB Entry DOI: 10.7270/Q2JQ0ZMG
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50198348
PNG
(7-phenyl-furo[3,2-g]chromen-5-one | CHEMBL388814)
Show SMILES O=c1cc(oc2cc3occc3cc12)-c1ccccc1
Show InChI InChI=1S/C17H10O3/c18-14-9-16(11-4-2-1-3-5-11)20-17-10-15-12(6-7-19-15)8-13(14)17/h1-10H
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5.70E+4n/an/an/an/an/an/an/an/a



Central Drug Research Institute

Curated by ChEMBL


Assay Description
Inhibition of PTP1B


Bioorg Med Chem 15: 727-34 (2006)


Article DOI: 10.1016/j.bmc.2006.10.053
BindingDB Entry DOI: 10.7270/Q2CR5T1W
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50198350
PNG
(1-(5-acetyl-4,4'-dihydroxy-2',3'-dihydro-[2,3']bib...)
Show SMILES CC(=O)c1cc2cc(oc2cc1O)-c1coc2cc(O)c(cc12)C(C)=O
Show InChI InChI=1S/C20H14O6/c1-9(21)12-3-11-4-20(26-18(11)6-16(12)23)15-8-25-19-7-17(24)13(10(2)22)5-14(15)19/h3-8,23-24H,1-2H3
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6.10E+4n/an/an/an/an/an/an/an/a



Central Drug Research Institute

Curated by ChEMBL


Assay Description
Inhibition of PTP1B in presence of 0.01% Triton X-100


Bioorg Med Chem 15: 727-34 (2006)


Article DOI: 10.1016/j.bmc.2006.10.053
BindingDB Entry DOI: 10.7270/Q2CR5T1W
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM93116
PNG
(PTP1B Inhibitor, 14)
Show SMILES COc1cc(C=O)ccc1C1=NOC(C1)n1ccnc1 |t:11|
Show InChI InChI=1S/C14H13N3O3/c1-19-13-6-10(8-18)2-3-11(13)12-7-14(20-16-12)17-5-4-15-9-17/h2-6,8-9,14H,7H2,1H3
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6.30E+4n/a 8.80E+4n/an/an/an/a7.0n/a



Central Drug Research Institute,



Assay Description
The effect of the test compounds on PTP1B was studied by preincubating the test compound with enzyme in the reaction system for 10 min and determinin...


Medicinal Chemistry Research 17: 123-136 (2008)


BindingDB Entry DOI: 10.7270/Q2JQ0ZMG
More data for this
Ligand-Target Pair
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