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Compile Data Set for Download or QSAR

Found 23 hits from AstraZeneca UK   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Hexokinase type IV


(Homo sapiens (Human))
BDBM50165025
PNG
(6-[3-Isopropoxy-5-(2-pyridin-3-yl-ethoxy)-benzoyla...)
Show SMILES CC(C)Oc1cc(OCCc2cccnc2)cc(c1)C(=O)Nc1ccc(cn1)C(O)=O
Show InChI InChI=1S/C23H23N3O5/c1-15(2)31-20-11-18(22(27)26-21-6-5-17(14-25-21)23(28)29)10-19(12-20)30-9-7-16-4-3-8-24-13-16/h3-6,8,10-15H,7,9H2,1-2H3,(H,28,29)(H,25,26,27)
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n/an/an/an/a 1.26E+3n/an/an/an/a



AstraZeneca UK

Curated by ChEMBL


Assay Description
Potency in Glucokinase activation assay


Bioorg Med Chem Lett 15: 2103-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.01.087
BindingDB Entry DOI: 10.7270/Q28S4PFN
More data for this
Ligand-Target Pair
Hexokinase type IV


(Homo sapiens (Human))
BDBM50165045
PNG
(6-{3-Isopropoxy-5-[2-(tetrahydro-pyran-4-yl)-ethox...)
Show SMILES CC(C)Oc1cc(OCCC2CCOCC2)cc(c1)C(=O)Nc1ccc(cn1)C(O)=O
Show InChI InChI=1S/C23H28N2O6/c1-15(2)31-20-12-18(22(26)25-21-4-3-17(14-24-21)23(27)28)11-19(13-20)30-10-7-16-5-8-29-9-6-16/h3-4,11-16H,5-10H2,1-2H3,(H,27,28)(H,24,25,26)
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n/an/an/an/a 1.33E+3n/an/an/an/a



AstraZeneca UK

Curated by ChEMBL


Assay Description
Potency in Glucokinase activation assay


Bioorg Med Chem Lett 15: 2103-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.01.087
BindingDB Entry DOI: 10.7270/Q28S4PFN
More data for this
Ligand-Target Pair
Hexokinase type IV


(Homo sapiens (Human))
BDBM50165028
PNG
(6-[(E)-2-(2-Benzyloxy-5-methylsulfanyl-phenyl)-vin...)
Show SMILES CSc1ccc(OCc2ccccc2)c(\C=C\c2ccc(cn2)C(O)=O)c1
Show InChI InChI=1S/C22H19NO3S/c1-27-20-11-12-21(26-15-16-5-3-2-4-6-16)17(13-20)7-9-19-10-8-18(14-23-19)22(24)25/h2-14H,15H2,1H3,(H,24,25)/b9-7+
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n/an/an/an/a 3.20E+3n/an/an/an/a



AstraZeneca UK

Curated by ChEMBL


Assay Description
Potency in Glucokinase activation assay


Bioorg Med Chem Lett 15: 2103-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.01.087
BindingDB Entry DOI: 10.7270/Q28S4PFN
More data for this
Ligand-Target Pair
Hexokinase type IV


(Homo sapiens (Human))
BDBM50165027
PNG
(6-[2-(3,5-Bis-benzyloxy-phenyl)-ethyl]-nicotinic a...)
Show SMILES OC(=O)c1ccc(CCc2cc(OCc3ccccc3)cc(OCc3ccccc3)c2)nc1
Show InChI InChI=1S/C28H25NO4/c30-28(31)24-12-14-25(29-18-24)13-11-23-15-26(32-19-21-7-3-1-4-8-21)17-27(16-23)33-20-22-9-5-2-6-10-22/h1-10,12,14-18H,11,13,19-20H2,(H,30,31)
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n/an/an/an/a>1.00E+4n/an/an/an/a



AstraZeneca UK

Curated by ChEMBL


Assay Description
Potency in Glucokinase activation assay


Bioorg Med Chem Lett 15: 2103-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.01.087
BindingDB Entry DOI: 10.7270/Q28S4PFN
More data for this
Ligand-Target Pair
Hexokinase type IV


(Homo sapiens (Human))
BDBM50165029
PNG
(6-[3-(2-Cyclopentyl-ethoxy)-5-isopropoxy-benzoylam...)
Show SMILES CC(C)Oc1cc(OCCC2CCCC2)cc(c1)C(=O)Nc1ccc(cn1)C(O)=O
Show InChI InChI=1S/C23H28N2O5/c1-15(2)30-20-12-18(11-19(13-20)29-10-9-16-5-3-4-6-16)22(26)25-21-8-7-17(14-24-21)23(27)28/h7-8,11-16H,3-6,9-10H2,1-2H3,(H,27,28)(H,24,25,26)
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n/an/an/an/a 170n/an/an/an/a



AstraZeneca UK

Curated by ChEMBL


Assay Description
Potency in Glucokinase activation assay


Bioorg Med Chem Lett 15: 2103-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.01.087
BindingDB Entry DOI: 10.7270/Q28S4PFN
More data for this
Ligand-Target Pair
Hexokinase type IV


(Homo sapiens (Human))
BDBM50165030
PNG
(6-(3,5-Bis-benzyloxy-benzoylamino)-nicotinic acid ...)
Show SMILES OC(=O)c1ccc(NC(=O)c2cc(OCc3ccccc3)cc(OCc3ccccc3)c2)nc1
Show InChI InChI=1S/C27H22N2O5/c30-26(29-25-12-11-21(16-28-25)27(31)32)22-13-23(33-17-19-7-3-1-4-8-19)15-24(14-22)34-18-20-9-5-2-6-10-20/h1-16H,17-18H2,(H,31,32)(H,28,29,30)
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n/an/an/an/a 400n/an/an/an/a



AstraZeneca UK

Curated by ChEMBL


Assay Description
Potency in Glucokinase activation assay


Bioorg Med Chem Lett 15: 2103-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.01.087
BindingDB Entry DOI: 10.7270/Q28S4PFN
More data for this
Ligand-Target Pair
Hexokinase type IV


(Homo sapiens (Human))
BDBM50165031
PNG
(6-({3-isopropoxy-5-[2-(3-thienyl)ethoxy]benzoyl}am...)
Show SMILES CC(C)Oc1cc(OCCc2ccsc2)cc(c1)C(=O)Nc1ccc(cn1)C(O)=O
Show InChI InChI=1S/C22H22N2O5S/c1-14(2)29-19-10-17(9-18(11-19)28-7-5-15-6-8-30-13-15)21(25)24-20-4-3-16(12-23-20)22(26)27/h3-4,6,8-14H,5,7H2,1-2H3,(H,26,27)(H,23,24,25)
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n/an/an/an/a 90n/an/an/an/a



AstraZeneca UK

Curated by ChEMBL


Assay Description
Potency in Glucokinase activation assay


Bioorg Med Chem Lett 15: 2103-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.01.087
BindingDB Entry DOI: 10.7270/Q28S4PFN
More data for this
Ligand-Target Pair
Hexokinase type IV


(Homo sapiens (Human))
BDBM50165032
PNG
(6-(2-Benzyloxy-5-methylsulfanyl-phenylcarbamoyl)-n...)
Show SMILES CSc1ccc(OCc2ccccc2)c(NC(=O)c2ccc(cn2)C(O)=O)c1
Show InChI InChI=1S/C21H18N2O4S/c1-28-16-8-10-19(27-13-14-5-3-2-4-6-14)18(11-16)23-20(24)17-9-7-15(12-22-17)21(25)26/h2-12H,13H2,1H3,(H,23,24)(H,25,26)
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n/an/an/an/a>1.00E+4n/an/an/an/a



AstraZeneca UK

Curated by ChEMBL


Assay Description
Potency in Glucokinase activation assay


Bioorg Med Chem Lett 15: 2103-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.01.087
BindingDB Entry DOI: 10.7270/Q28S4PFN
More data for this
Ligand-Target Pair
Hexokinase type IV


(Homo sapiens (Human))
BDBM50165034
PNG
(6-[3-Isopropoxy-5-(2-pyridin-4-yl-ethoxy)-benzoyla...)
Show SMILES CC(C)Oc1cc(OCCc2ccncc2)cc(c1)C(=O)Nc1ccc(cn1)C(O)=O
Show InChI InChI=1S/C23H23N3O5/c1-15(2)31-20-12-18(22(27)26-21-4-3-17(14-25-21)23(28)29)11-19(13-20)30-10-7-16-5-8-24-9-6-16/h3-6,8-9,11-15H,7,10H2,1-2H3,(H,28,29)(H,25,26,27)
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n/an/an/an/a 1.78E+3n/an/an/an/a



AstraZeneca UK

Curated by ChEMBL


Assay Description
Potency in Glucokinase activation assay


Bioorg Med Chem Lett 15: 2103-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.01.087
BindingDB Entry DOI: 10.7270/Q28S4PFN
More data for this
Ligand-Target Pair
Hexokinase type IV


(Homo sapiens (Human))
BDBM50165033
PNG
(6-[2,3-Bis-(2-chloro-benzyloxy)-benzoylamino]-nico...)
Show SMILES OC(=O)c1ccc(NC(=O)c2cccc(OCc3ccccc3Cl)c2OCc2ccccc2Cl)nc1
Show InChI InChI=1S/C27H20Cl2N2O5/c28-21-9-3-1-6-18(21)15-35-23-11-5-8-20(25(23)36-16-19-7-2-4-10-22(19)29)26(32)31-24-13-12-17(14-30-24)27(33)34/h1-14H,15-16H2,(H,33,34)(H,30,31,32)
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n/an/an/an/a>1.00E+4n/an/an/an/a



AstraZeneca UK

Curated by ChEMBL


Assay Description
Potency in Glucokinase activation assay


Bioorg Med Chem Lett 15: 2103-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.01.087
BindingDB Entry DOI: 10.7270/Q28S4PFN
More data for this
Ligand-Target Pair
Hexokinase type IV


(Homo sapiens (Human))
BDBM50165035
PNG
(6-[3-(2-Fluoro-benzyloxy)-5-isopropoxy-benzoylamin...)
Show SMILES CC(C)Oc1cc(OCc2ccccc2F)cc(c1)C(=O)Nc1ccc(cn1)C(O)=O
Show InChI InChI=1S/C23H21FN2O5/c1-14(2)31-19-10-17(22(27)26-21-8-7-15(12-25-21)23(28)29)9-18(11-19)30-13-16-5-3-4-6-20(16)24/h3-12,14H,13H2,1-2H3,(H,28,29)(H,25,26,27)
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n/an/an/an/a 100n/an/an/an/a



AstraZeneca UK

Curated by ChEMBL


Assay Description
Potency in Glucokinase activation assay


Bioorg Med Chem Lett 15: 2103-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.01.087
BindingDB Entry DOI: 10.7270/Q28S4PFN
More data for this
Ligand-Target Pair
Hexokinase type IV


(Homo sapiens (Human))
BDBM50165037
PNG
(6-(3-Isobutoxy-5-isopropoxy-benzoylamino)-nicotini...)
Show SMILES CC(C)COc1cc(OC(C)C)cc(c1)C(=O)Nc1ccc(cn1)C(O)=O
Show InChI InChI=1S/C20H24N2O5/c1-12(2)11-26-16-7-15(8-17(9-16)27-13(3)4)19(23)22-18-6-5-14(10-21-18)20(24)25/h5-10,12-13H,11H2,1-4H3,(H,24,25)(H,21,22,23)
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n/an/an/an/a 570n/an/an/an/a



AstraZeneca UK

Curated by ChEMBL


Assay Description
Potency in Glucokinase activation assay


Bioorg Med Chem Lett 15: 2103-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.01.087
BindingDB Entry DOI: 10.7270/Q28S4PFN
More data for this
Ligand-Target Pair
Hexokinase type IV


(Homo sapiens (Human))
BDBM50165036
PNG
(6-(3,5-Bis-benzyloxy-phenylcarbamoyl)-nicotinic ac...)
Show SMILES OC(=O)c1ccc(nc1)C(=O)Nc1cc(OCc2ccccc2)cc(OCc2ccccc2)c1
Show InChI InChI=1S/C27H22N2O5/c30-26(25-12-11-21(16-28-25)27(31)32)29-22-13-23(33-17-19-7-3-1-4-8-19)15-24(14-22)34-18-20-9-5-2-6-10-20/h1-16H,17-18H2,(H,29,30)(H,31,32)
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n/an/an/an/a>1.00E+4n/an/an/an/a



AstraZeneca UK

Curated by ChEMBL


Assay Description
Potency in Glucokinase activation assay


Bioorg Med Chem Lett 15: 2103-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.01.087
BindingDB Entry DOI: 10.7270/Q28S4PFN
More data for this
Ligand-Target Pair
Hexokinase type IV


(Homo sapiens (Human))
BDBM50165038
PNG
(6-(3,5-Bis-benzyloxy-benzyloxy)-nicotinic acid | C...)
Show SMILES OC(=O)c1ccc(OCc2cc(OCc3ccccc3)cc(OCc3ccccc3)c2)nc1
Show InChI InChI=1S/C27H23NO5/c29-27(30)23-11-12-26(28-16-23)33-19-22-13-24(31-17-20-7-3-1-4-8-20)15-25(14-22)32-18-21-9-5-2-6-10-21/h1-16H,17-19H2,(H,29,30)
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n/an/an/an/a>1.00E+4n/an/an/an/a



AstraZeneca UK

Curated by ChEMBL


Assay Description
Potency in Glucokinase activation assay


Bioorg Med Chem Lett 15: 2103-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.01.087
BindingDB Entry DOI: 10.7270/Q28S4PFN
More data for this
Ligand-Target Pair
Hexokinase type IV


(Homo sapiens (Human))
BDBM50165040
PNG
(6-(3-Isopropoxy-5-phenethyloxy-benzoylamino)-nicot...)
Show SMILES CC(C)Oc1cc(OCCc2ccccc2)cc(c1)C(=O)Nc1ccc(cn1)C(O)=O
Show InChI InChI=1S/C24H24N2O5/c1-16(2)31-21-13-19(23(27)26-22-9-8-18(15-25-22)24(28)29)12-20(14-21)30-11-10-17-6-4-3-5-7-17/h3-9,12-16H,10-11H2,1-2H3,(H,28,29)(H,25,26,27)
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n/an/an/an/a 130n/an/an/an/a



AstraZeneca UK

Curated by ChEMBL


Assay Description
Potency in Glucokinase activation assay


Bioorg Med Chem Lett 15: 2103-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.01.087
BindingDB Entry DOI: 10.7270/Q28S4PFN
More data for this
Ligand-Target Pair
Hexokinase type IV


(Homo sapiens (Human))
BDBM50165039
PNG
(6-[3-(2-Chloro-benzyloxy)-benzoylamino]-nicotinic ...)
Show SMILES OC(=O)c1ccc(NC(=O)c2cccc(OCc3ccccc3Cl)c2)nc1
Show InChI InChI=1S/C20H15ClN2O4/c21-17-7-2-1-4-15(17)12-27-16-6-3-5-13(10-16)19(24)23-18-9-8-14(11-22-18)20(25)26/h1-11H,12H2,(H,25,26)(H,22,23,24)
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n/an/an/an/a 910n/an/an/an/a



AstraZeneca UK

Curated by ChEMBL


Assay Description
Potency in Glucokinase activation assay


Bioorg Med Chem Lett 15: 2103-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.01.087
BindingDB Entry DOI: 10.7270/Q28S4PFN
More data for this
Ligand-Target Pair
Hexokinase type IV


(Homo sapiens (Human))
BDBM50165041
PNG
(6-(3-(benzyloxy)-5-isopropoxybenzamido)nicotinic a...)
Show SMILES CC(C)Oc1cc(OCc2ccccc2)cc(c1)C(=O)Nc1ccc(cn1)C(O)=O
Show InChI InChI=1S/C23H22N2O5/c1-15(2)30-20-11-18(10-19(12-20)29-14-16-6-4-3-5-7-16)22(26)25-21-9-8-17(13-24-21)23(27)28/h3-13,15H,14H2,1-2H3,(H,27,28)(H,24,25,26)
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n/an/an/an/a 290n/an/an/an/a



AstraZeneca UK

Curated by ChEMBL


Assay Description
Potency in Glucokinase activation assay


Bioorg Med Chem Lett 15: 2103-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.01.087
BindingDB Entry DOI: 10.7270/Q28S4PFN
More data for this
Ligand-Target Pair
Hexokinase type IV


(Homo sapiens (Human))
BDBM50165042
PNG
(6-(3,5-Dimethoxy-phenoxymethyl)-nicotinic acid | C...)
Show SMILES COc1cc(OC)cc(OCc2ccc(cn2)C(O)=O)c1
Show InChI InChI=1S/C15H15NO5/c1-19-12-5-13(20-2)7-14(6-12)21-9-11-4-3-10(8-16-11)15(17)18/h3-8H,9H2,1-2H3,(H,17,18)
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n/an/an/an/a>1.00E+4n/an/an/an/a



AstraZeneca UK

Curated by ChEMBL


Assay Description
Potency in Glucokinase activation assay


Bioorg Med Chem Lett 15: 2103-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.01.087
BindingDB Entry DOI: 10.7270/Q28S4PFN
More data for this
Ligand-Target Pair
Hexokinase type IV


(Homo sapiens (Human))
BDBM50165044
PNG
(6-(3-Cyclopentylmethoxy-5-isopropoxy-benzoylamino)...)
Show SMILES CC(C)Oc1cc(OCC2CCCC2)cc(c1)C(=O)Nc1ccc(cn1)C(O)=O
Show InChI InChI=1S/C22H26N2O5/c1-14(2)29-19-10-17(9-18(11-19)28-13-15-5-3-4-6-15)21(25)24-20-8-7-16(12-23-20)22(26)27/h7-12,14-15H,3-6,13H2,1-2H3,(H,26,27)(H,23,24,25)
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n/an/an/an/a 650n/an/an/an/a



AstraZeneca UK

Curated by ChEMBL


Assay Description
Potency in Glucokinase activation assay


Bioorg Med Chem Lett 15: 2103-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.01.087
BindingDB Entry DOI: 10.7270/Q28S4PFN
More data for this
Ligand-Target Pair
Hexokinase type IV


(Homo sapiens (Human))
BDBM50165043
PNG
(6-[3,5-Bis-(2-fluoro-benzyloxy)-benzoylamino]-nico...)
Show SMILES OC(=O)c1ccc(NC(=O)c2cc(OCc3ccccc3F)cc(OCc3ccccc3F)c2)nc1
Show InChI InChI=1S/C27H20F2N2O5/c28-23-7-3-1-5-18(23)15-35-21-11-20(26(32)31-25-10-9-17(14-30-25)27(33)34)12-22(13-21)36-16-19-6-2-4-8-24(19)29/h1-14H,15-16H2,(H,33,34)(H,30,31,32)
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n/an/an/an/a 90n/an/an/an/a



AstraZeneca UK

Curated by ChEMBL


Assay Description
Potency in Glucokinase activation assay


Bioorg Med Chem Lett 15: 2103-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.01.087
BindingDB Entry DOI: 10.7270/Q28S4PFN
More data for this
Ligand-Target Pair
Hexokinase type IV


(Homo sapiens (Human))
BDBM50165046
PNG
(6-(2-Benzyloxy-benzoylamino)-nicotinic acid | CHEM...)
Show SMILES OC(=O)c1ccc(NC(=O)c2ccccc2OCc2ccccc2)nc1
Show InChI InChI=1S/C20H16N2O4/c23-19(22-18-11-10-15(12-21-18)20(24)25)16-8-4-5-9-17(16)26-13-14-6-2-1-3-7-14/h1-12H,13H2,(H,24,25)(H,21,22,23)
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n/an/an/an/a>1.00E+4n/an/an/an/a



AstraZeneca UK

Curated by ChEMBL


Assay Description
Potency in Glucokinase activation assay


Bioorg Med Chem Lett 15: 2103-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.01.087
BindingDB Entry DOI: 10.7270/Q28S4PFN
More data for this
Ligand-Target Pair
Hexokinase type IV


(Homo sapiens (Human))
BDBM50165047
PNG
(6-[3-Isopropoxy-5-(3-phenyl-propoxy)-benzoylamino]...)
Show SMILES CC(C)Oc1cc(OCCCc2ccccc2)cc(c1)C(=O)Nc1ccc(cn1)C(O)=O
Show InChI InChI=1S/C25H26N2O5/c1-17(2)32-22-14-20(24(28)27-23-11-10-19(16-26-23)25(29)30)13-21(15-22)31-12-6-9-18-7-4-3-5-8-18/h3-5,7-8,10-11,13-17H,6,9,12H2,1-2H3,(H,29,30)(H,26,27,28)
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n/an/an/an/a 420n/an/an/an/a



AstraZeneca UK

Curated by ChEMBL


Assay Description
Potency in Glucokinase activation assay


Bioorg Med Chem Lett 15: 2103-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.01.087
BindingDB Entry DOI: 10.7270/Q28S4PFN
More data for this
Ligand-Target Pair
Hexokinase type IV


(Homo sapiens (Human))
BDBM50165026
PNG
(6-(2-Benzyloxy-5-methylsulfanyl-benzoylamino)-nico...)
Show SMILES CSc1ccc(OCc2ccccc2)c(c1)C(=O)Nc1ccc(cn1)C(O)=O
Show InChI InChI=1S/C21H18N2O4S/c1-28-16-8-9-18(27-13-14-5-3-2-4-6-14)17(11-16)20(24)23-19-10-7-15(12-22-19)21(25)26/h2-12H,13H2,1H3,(H,25,26)(H,22,23,24)
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n/an/an/an/a 4.22E+3n/an/an/an/a



AstraZeneca UK

Curated by ChEMBL


Assay Description
Potency in Glucokinase activation assay


Bioorg Med Chem Lett 15: 2103-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.01.087
BindingDB Entry DOI: 10.7270/Q28S4PFN
More data for this
Ligand-Target Pair