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Compile Data Set for Download or QSAR

Found 3191 hits with Last Name = 'ruf' 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
Replicase polyprotein 1ab


(2019-nCoV)		BDBM420298
PNG
(CVD-0006356 | PF-00835231 | PF-0835231 | US1152494...)
Show SMILES COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)CO
Show InChI InChI=1S/C24H32N4O6/c1-13(2)9-18(23(32)27-17(20(30)12-29)10-14-7-8-25-22(14)31)28-24(33)19-11-15-16(26-19)5-4-6-21(15)34-3/h4-6,11,13-14,17-18,26,29H,7-10,12H2,1-3H3,(H,25,31)(H,27,32)(H,28,33)/t14-,17-,18-/m0/s1
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n/an/a 0.650n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))		BDBM50277469
PNG
(2-(S)-2-(2-benzoyl-phenylamino)-3-{4-[2-(5-methyl-...)
Show SMILES CC(=O)c1ccccc1N[C@@H](Cc1ccc(OCCc2nc(oc2C)-c2ccccc2)cc1)C(O)=O |r|
Show InChI InChI=1S/C29H28N2O5/c1-19(32)24-10-6-7-11-26(24)30-27(29(33)34)18-21-12-14-23(15-13-21)35-17-16-25-20(2)36-28(31-25)22-8-4-3-5-9-22/h3-15,27,30H,16-18H2,1-2H3,(H,33,34)/t27-/m0/s1
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n/an/a 1n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Displacement of radio labeled 2(S)-(2-benzoyl-phenylamino)-3-{4-[1,1-ditritio-2-(5-methyl-2-phenyl-oxazol-4-yl)-ethoxy]-phenyl}-propionic acid from G...

Bioorg Med Chem Lett 19: 2468-73 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.036
BindingDB Entry DOI: 10.7270/Q2QC03C3
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Rattus norvegicus)		BDBM50285776
PNG
(CHEMBL4172309)
Show SMILES [H][C@@]12CN(C[C@]1([H])[C@H]2CNC(=O)N1CCc2[nH]nnc2C1)C(=O)OCc1cc(cc(c1)C(=O)OC(F)(F)F)C#N |r|
Show InChI InChI=1S/C23H22F3N7O5/c24-23(25,26)38-20(34)14-4-12(6-27)3-13(5-14)11-37-22(36)33-8-16-15(17(16)9-33)7-28-21(35)32-2-1-18-19(10-32)30-31-29-18/h3-5,15-17H,1-2,7-11H2,(H,28,35)(H,29,30,31)/t15-,16-,17+
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n/an/a 1.30n/an/an/an/an/an/a



Boehringer Ingelheim Pharma GmbH & Co. KG

Curated by ChEMBL


Assay Description
Inhibition of recombinant rat ATX using LPC 18:1 as substrate after 2 hrs by rapidfire/MS-based analysis

ACS Med Chem Lett 8: 1252-1257 (2017)


Article DOI: 10.1021/acsmedchemlett.7b00312
BindingDB Entry DOI: 10.7270/Q2T43WNV
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Rattus norvegicus)		BDBM50285750
PNG
(CHEMBL4173049)
Show SMILES [H][C@@]12CN(C[C@]1([H])[C@H]2CNC(=O)c1ccc2[nH]nnc2c1)C(=O)OCc1cc(cc(c1)C(=O)OC(F)(F)F)C#N |r|
Show InChI InChI=1S/C24H19F3N6O5/c25-24(26,27)38-22(35)15-4-12(7-28)3-13(5-15)11-37-23(36)33-9-17-16(18(17)10-33)8-29-21(34)14-1-2-19-20(6-14)31-32-30-19/h1-6,16-18H,8-11H2,(H,29,34)(H,30,31,32)/t16-,17-,18+
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n/an/a 1.5n/an/an/an/an/an/a



Boehringer Ingelheim Pharma GmbH & Co. KG

Curated by ChEMBL


Assay Description
Inhibition of recombinant rat ATX using LPC 18:1 as substrate after 2 hrs by rapidfire/MS-based analysis

ACS Med Chem Lett 8: 1252-1257 (2017)


Article DOI: 10.1021/acsmedchemlett.7b00312
BindingDB Entry DOI: 10.7270/Q2T43WNV
More data for this
Ligand-Target Pair
Ataxin-1


(Homo sapiens (Human))		BDBM50557594
PNG
(CHEMBL4788435 | US11485727, Example 1.3)
Show SMILES CC(=O)N1CCN(CC1)c1ccc(CNc2ccc(OCc3ccc(nc3)C(F)F)nn2)cc1F
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n/an/a 1.5n/an/an/an/an/an/a


TBA

Assay Description
5 nM recombinant ATX (Cayman Chemicals) was supplemented to 50 mM Tris buffer (pH 8.0) containing 3 mM KCl, 1 mM CaCl2, 1 mM MgCl2 0.14 mM NaCl, and ...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2X06BXH
More data for this
Ligand-Target Pair
Ataxin-1


(Homo sapiens (Human))		BDBM50557595
PNG
(CHEMBL4745566 | US11485727, Example 1.7)
Show SMILES CC(=O)N1CCN(CC1(C)C)c1ccc(CNc2ccc(OCc3ccc(nc3)C(F)F)nn2)cc1
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n/an/a 1.60n/an/an/an/an/an/a


TBA

Assay Description
5 nM recombinant ATX (Cayman Chemicals) was supplemented to 50 mM Tris buffer (pH 8.0) containing 3 mM KCl, 1 mM CaCl2, 1 mM MgCl2 0.14 mM NaCl, and ...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2X06BXH
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Rattus norvegicus)		BDBM50285745
PNG
(CHEMBL4162641)
Show SMILES [H][C@@]12CN(C[C@]1([H])[C@H]2CNC(=O)c1ccc2[nH]c(=O)oc2c1)C(=O)\C=C\c1cc(Cl)cc(Cl)c1 |r|
Show InChI InChI=1S/C23H19Cl2N3O4/c24-14-5-12(6-15(25)8-14)1-4-21(29)28-10-17-16(18(17)11-28)9-26-22(30)13-2-3-19-20(7-13)32-23(31)27-19/h1-8,16-18H,9-11H2,(H,26,30)(H,27,31)/b4-1+/t16-,17-,18+
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n/an/a 1.70n/an/an/an/an/an/a



Boehringer Ingelheim Pharma GmbH & Co. KG

Curated by ChEMBL


Assay Description
Inhibition of recombinant rat ATX using LPC 18:1 as substrate after 2 hrs by rapidfire/MS-based analysis

ACS Med Chem Lett 8: 1252-1257 (2017)


Article DOI: 10.1021/acsmedchemlett.7b00312
BindingDB Entry DOI: 10.7270/Q2T43WNV
More data for this
Ligand-Target Pair
Ataxin-1


(Homo sapiens (Human))		BDBM50557599
PNG
(CHEMBL4751395 | US11485727, Example 2.10)
Show SMILES FC(F)c1ccc(COc2ccc(NCc3ccc(cc3)N3CCN(CC3)C3COC3)nn2)cn1
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n/an/a 1.80n/an/an/an/an/an/a


TBA

Assay Description
5 nM recombinant ATX (Cayman Chemicals) was supplemented to 50 mM Tris buffer (pH 8.0) containing 3 mM KCl, 1 mM CaCl2, 1 mM MgCl2 0.14 mM NaCl, and ...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2X06BXH
More data for this
Ligand-Target Pair
Ataxin-1


(Homo sapiens (Human))		BDBM50557597
PNG
(CHEMBL4758133 | US11485727, Example 2.6)
Show SMILES CC(=O)N1CC2CC1CN2c1ccc(CNc2ccc(OCc3ccc(nc3)C(F)F)nn2)cc1
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n/an/a 1.80n/an/an/an/an/an/a


TBA

Assay Description
5 nM recombinant ATX (Cayman Chemicals) was supplemented to 50 mM Tris buffer (pH 8.0) containing 3 mM KCl, 1 mM CaCl2, 1 mM MgCl2 0.14 mM NaCl, and ...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2X06BXH
More data for this
Ligand-Target Pair
Ataxin-1


(Homo sapiens (Human))		BDBM50557596
PNG
(CHEMBL4743845 | US11485727, Example 2.4)
Show SMILES CC(=O)N1CCN(CC1)c1ccc(CNc2ccc(OCc3ccc(nc3)C(F)F)nn2)nc1
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n/an/a 1.90n/an/an/an/an/an/a


TBA

Assay Description
5 nM recombinant ATX (Cayman Chemicals) was supplemented to 50 mM Tris buffer (pH 8.0) containing 3 mM KCl, 1 mM CaCl2, 1 mM MgCl2 0.14 mM NaCl, and ...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2X06BXH
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Rattus norvegicus)		BDBM50285744
PNG
(CHEMBL4168498)
Show SMILES [H][C@@]12CN(C[C@]1([H])[C@H]2CNC(=O)c1ccc2[nH]c(=O)oc2c1)C(=O)OCc1cc(OC(F)(F)F)cc(c1)C#N |r|
Show InChI InChI=1S/C24H19F3N4O6/c25-24(26,27)37-15-4-12(7-28)3-13(5-15)11-35-23(34)31-9-17-16(18(17)10-31)8-29-21(32)14-1-2-19-20(6-14)36-22(33)30-19/h1-6,16-18H,8-11H2,(H,29,32)(H,30,33)/t16-,17-,18+
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n/an/a 1.90n/an/an/an/an/an/a



Boehringer Ingelheim Pharma GmbH & Co. KG

Curated by ChEMBL


Assay Description
Inhibition of recombinant rat ATX using LPC 18:1 as substrate after 2 hrs by rapidfire/MS-based analysis

ACS Med Chem Lett 8: 1252-1257 (2017)


Article DOI: 10.1021/acsmedchemlett.7b00312
BindingDB Entry DOI: 10.7270/Q2T43WNV
More data for this
Ligand-Target Pair
Ataxin-1


(Homo sapiens (Human))		BDBM50557598
PNG
(CHEMBL4784419 | US11485727, Example 2.7)
Show SMILES CC(=O)N1CCN(CC1)c1ccc(CNc2ccc(OCc3ccc(nc3)C(F)F)nn2)c(c1)C(F)(F)F
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n/an/a 1.90n/an/an/an/an/an/a


TBA

Assay Description
5 nM recombinant ATX (Cayman Chemicals) was supplemented to 50 mM Tris buffer (pH 8.0) containing 3 mM KCl, 1 mM CaCl2, 1 mM MgCl2 0.14 mM NaCl, and ...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2X06BXH
More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphatase 1


(Homo sapiens (Human))		BDBM50273103
PNG
(3-[(3-methylbenzene)sulfonyl]-1-({4-[({[(3-methylb...)
Show SMILES Cc1cccc(c1)S(=O)(=O)NC(=O)NCc1ccc(CNC(=O)NS(=O)(=O)c2cccc(C)c2)cc1
Show InChI InChI=1S/C24H26N4O6S2/c1-17-5-3-7-21(13-17)35(31,32)27-23(29)25-15-19-9-11-20(12-10-19)16-26-24(30)28-36(33,34)22-8-4-6-18(2)14-22/h3-14H,15-16H2,1-2H3,(H2,25,27,29)(H2,26,28,30)
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n/an/a 2n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Inhibition of human liver fructose-1,6-bisphosphatase in presence of fructose-2,6-bisphosphate

Bioorg Med Chem Lett 18: 4708-12 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.103
BindingDB Entry DOI: 10.7270/Q26W99W7
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))		BDBM575715
PNG
(US11465982, Example 1.15)
Show SMILES CC(=O)N1CCN(CC1)c1ccc(CNC(=O)C2(CC2)c2ccc(OCc3ccc(nc3)C(F)(F)F)nn2)cc1C(F)(F)F
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TBA

Assay Description
5 nM recombinant ATX (Cayman Chemicals) was supplemented to 50 mM Tris buffer (pH 8.0) containing 3 mM KCl, 1 mM CaCl2, 1 mM MgCl2 0.14 mM NaCl, and ...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2KS6VSR
More data for this
Ligand-Target Pair
Ataxin-1


(Homo sapiens (Human))		BDBM579837
PNG
(US11485727, Example 2.8)
Show SMILES FC(F)(F)c1ccc(COc2ccc(NCc3ccc(cc3)N3CCN(CC3)C3COC3)nn2)cn1
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TBA

Assay Description
5 nM recombinant ATX (Cayman Chemicals) was supplemented to 50 mM Tris buffer (pH 8.0) containing 3 mM KCl, 1 mM CaCl2, 1 mM MgCl2 0.14 mM NaCl, and ...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2X06BXH
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))		BDBM50277821
PNG
(2-(hexyloxy)-3-(4-(2-(5-methyl-2-phenyloxazol-4-yl...)
Show SMILES CCCCCCOC(Cc1ccc(OCCc2nc(oc2C)-c2ccccc2)c2ccsc12)C(O)=O
Show InChI InChI=1S/C29H33NO5S/c1-3-4-5-9-16-33-26(29(31)32)19-22-12-13-25(23-15-18-36-27(22)23)34-17-14-24-20(2)35-28(30-24)21-10-7-6-8-11-21/h6-8,10-13,15,18,26H,3-5,9,14,16-17,19H2,1-2H3,(H,31,32)
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n/an/a 2n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Displacement of radio labeled 2(S)-(2-benzoyl-phenylamino)-3-{4-[1,1-ditritio-2-(5-methyl-2-phenyl-oxazol-4-yl)-ethoxy]-phenyl}-propionic acid from G...

Bioorg Med Chem Lett 19: 2468-73 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.036
BindingDB Entry DOI: 10.7270/Q2QC03C3
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))		BDBM191570
PNG
(US10526329, Compound 12 | US11072611, Compound 12 ...)
Show SMILES CCc1nc2c(F)cc(cn2c1N(C)c1nc(c(s1)C#N)-c1ccc(F)cc1)N1CCN(CC(=O)N2CC(O)C2)CC1
Show InChI InChI=1S/C29H30F2N8O2S/c1-3-23-28(35(2)29-34-26(24(13-32)42-29)18-4-6-19(30)7-5-18)39-14-20(12-22(31)27(39)33-23)37-10-8-36(9-11-37)17-25(41)38-15-21(40)16-38/h4-7,12,14,21,40H,3,8-11,15-17H2,1-2H3
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TBA

Assay Description
5 nM recombinant ATX (Cayman Chemicals) was supplemented to 50 mM Tris buffer (pH 8.0) containing 3 mM KCl, 1 mM CaCl2, 1 mM MgCl2 0.14 mM NaCl, and ...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2VX0KN7
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))		BDBM516881
PNG
(US11104665, Example 1.2)
Show SMILES CC(=O)N1CCN(CC1)c1ccc(CNc2ccc(OCc3cncc(c3)C#N)nn2)cc1
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TBA

Assay Description
5 nM recombinant ATX (Cayman Chemicals) was supplemented to 50 mM Tris buffer (pH 8.0) containing 3 mM KCl, 1 mM CaCl2, 1 mM MgCl2 0.14 mM NaCl, and ...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2VX0KN7
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))		BDBM50277974
PNG
((S)-2-(cyclopropylmethoxy)-3-(4-(2-(5-methyl-2-phe...)
Show SMILES Cc1oc(nc1CCOc1ccc(C[C@H](OCC2CC2)C(O)=O)c2sccc12)-c1ccccc1 |r|
Show InChI InChI=1S/C27H27NO5S/c1-17-22(28-26(33-17)19-5-3-2-4-6-19)11-13-31-23-10-9-20(25-21(23)12-14-34-25)15-24(27(29)30)32-16-18-7-8-18/h2-6,9-10,12,14,18,24H,7-8,11,13,15-16H2,1H3,(H,29,30)/t24-/m0/s1
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n/an/a 2n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Displacement of radio labeled 2(S)-(2-benzoyl-phenylamino)-3-{4-[1,1-ditritio-2-(5-methyl-2-phenyl-oxazol-4-yl)-ethoxy]-phenyl}-propionic acid from G...

Bioorg Med Chem Lett 19: 2468-73 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.036
BindingDB Entry DOI: 10.7270/Q2QC03C3
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))		BDBM50277933
PNG
((S)-3-(4-(2-(5-methyl-2-phenyloxazol-4-yl)ethoxy)b...)
Show SMILES CCCO[C@@H](Cc1ccc(OCCc2nc(oc2C)-c2ccccc2)c2ccsc12)C(O)=O |r|
Show InChI InChI=1S/C26H27NO5S/c1-3-13-30-23(26(28)29)16-19-9-10-22(20-12-15-33-24(19)20)31-14-11-21-17(2)32-25(27-21)18-7-5-4-6-8-18/h4-10,12,15,23H,3,11,13-14,16H2,1-2H3,(H,28,29)/t23-/m0/s1
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F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Displacement of radio labeled 2(S)-(2-benzoyl-phenylamino)-3-{4-[1,1-ditritio-2-(5-methyl-2-phenyl-oxazol-4-yl)-ethoxy]-phenyl}-propionic acid from G...

Bioorg Med Chem Lett 19: 2468-73 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.036
BindingDB Entry DOI: 10.7270/Q2QC03C3
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))		BDBM50277900
PNG
((S)-3-(4-(2-(2-(4-isopropylphenyl)-5-methyloxazol-...)
Show SMILES CO[C@@H](Cc1ccc(OCCc2nc(oc2C)-c2ccc(cc2)C(C)C)c2ccsc12)C(O)=O |r|
Show InChI InChI=1S/C27H29NO5S/c1-16(2)18-5-7-19(8-6-18)26-28-22(17(3)33-26)11-13-32-23-10-9-20(15-24(31-4)27(29)30)25-21(23)12-14-34-25/h5-10,12,14,16,24H,11,13,15H2,1-4H3,(H,29,30)/t24-/m0/s1
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F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Displacement of radio labeled 2(S)-(2-benzoyl-phenylamino)-3-{4-[1,1-ditritio-2-(5-methyl-2-phenyl-oxazol-4-yl)-ethoxy]-phenyl}-propionic acid from G...

Bioorg Med Chem Lett 19: 2468-73 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.036
BindingDB Entry DOI: 10.7270/Q2QC03C3
More data for this
Ligand-Target Pair
Ataxin-1


(Homo sapiens (Human))		BDBM191570
PNG
(US10526329, Compound 12 | US11072611, Compound 12 ...)
Show SMILES CCc1nc2c(F)cc(cn2c1N(C)c1nc(c(s1)C#N)-c1ccc(F)cc1)N1CCN(CC(=O)N2CC(O)C2)CC1
Show InChI InChI=1S/C29H30F2N8O2S/c1-3-23-28(35(2)29-34-26(24(13-32)42-29)18-4-6-19(30)7-5-18)39-14-20(12-22(31)27(39)33-23)37-10-8-36(9-11-37)17-25(41)38-15-21(40)16-38/h4-7,12,14,21,40H,3,8-11,15-17H2,1-2H3
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TBA

Assay Description
5 nM recombinant ATX (Cayman Chemicals) was supplemented to 50 mM Tris buffer (pH 8.0) containing 3 mM KCl, 1 mM CaCl2, 1 mM MgCl2 0.14 mM NaCl, and ...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2X06BXH
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM50097721
PNG
(CHEMBL1879790 | EN300-11843)
Show SMILES CN1CCN(CC1)c1ccccc1N
Show InChI InChI=1S/C29H38FN5O3S/c1-4-6-7-8-9-10-15-33(3)26(36)20-35-19-24(16-23-17-31-28(38)34(5-2)18-23)27(37)32-29(35)39-21-22-11-13-25(30)14-12-22/h11-14,17-19H,4-10,15-16,20-21H2,1-3H3
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TBA



Citation and Details
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))		BDBM575719
PNG
(US11465982, Example 1.19)
Show SMILES CC(=O)N1CCN(CC1(C)C)c1ccc(CNC(=O)C2(CC2)c2ccc(OCc3ccc(nc3)C(F)(F)F)nn2)cc1
PDB

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TBA

Assay Description
5 nM recombinant ATX (Cayman Chemicals) was supplemented to 50 mM Tris buffer (pH 8.0) containing 3 mM KCl, 1 mM CaCl2, 1 mM MgCl2 0.14 mM NaCl, and ...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2KS6VSR
More data for this
Ligand-Target Pair
Ataxin-1


(Homo sapiens (Human))		BDBM579832
PNG
(US11485727, Example 2.3)
Show SMILES CC(=O)N1CCN(CC1)c1ccc(CNc2ccc(OCc3ccc(nc3)C(F)F)nn2)cn1
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TBA

Assay Description
5 nM recombinant ATX (Cayman Chemicals) was supplemented to 50 mM Tris buffer (pH 8.0) containing 3 mM KCl, 1 mM CaCl2, 1 mM MgCl2 0.14 mM NaCl, and ...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2X06BXH
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))		BDBM50285777
PNG
(CHEMBL4165749)
Show SMILES [H][C@@]12CN(C[C@]1([H])[C@H]2CNC(=O)c1ccc2[nH]nnc2c1)C(=O)OCc1cc(cc(c1)C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C23H19F6N5O3/c24-22(25,26)13-3-11(4-14(6-13)23(27,28)29)10-37-21(36)34-8-16-15(17(16)9-34)7-30-20(35)12-1-2-18-19(5-12)32-33-31-18/h1-6,15-17H,7-10H2,(H,30,35)(H,31,32,33)/t15-,16-,17+
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Boehringer Ingelheim Pharma GmbH & Co. KG

Curated by ChEMBL


Assay Description
Inhibition of human ATX

ACS Med Chem Lett 8: 1252-1257 (2017)


Article DOI: 10.1021/acsmedchemlett.7b00312
BindingDB Entry DOI: 10.7270/Q2T43WNV
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))		BDBM516893
PNG
(US11104665, ACS Med. Chem. Lett. 2017, 8, 1252-125...)
Show SMILES FC(F)(F)c1cc(COC(=O)N2C[C@H]3C(CNC(=O)c4ccc5n[nH]nc5c4)[C@H]3C2)cc(c1)C(F)(F)F
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TBA

Assay Description
5 nM recombinant ATX (Cayman Chemicals) was supplemented to 50 mM Tris buffer (pH 8.0) containing 3 mM KCl, 1 mM CaCl2, 1 mM MgCl2 0.14 mM NaCl, and ...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2VX0KN7
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))		BDBM575717
PNG
(US11465982, Example 1.17)
Show SMILES CC(=O)N1CC2(C1)CN(C2)c1ccc(CNC(=O)C2(CC2)c2ccc(OCc3ccc(nc3)C(F)(F)F)nn2)cc1
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TBA

Assay Description
5 nM recombinant ATX (Cayman Chemicals) was supplemented to 50 mM Tris buffer (pH 8.0) containing 3 mM KCl, 1 mM CaCl2, 1 mM MgCl2 0.14 mM NaCl, and ...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2KS6VSR
More data for this
Ligand-Target Pair
Ataxin-1


(Homo sapiens (Human))		BDBM579844
PNG
(US11485727, Example 2.15)
Show SMILES CC(=O)N1CCN(CC1)c1ccc(CNc2ccc(OCc3ccc(nc3)C(F)(F)F)nn2)nc1
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TBA

Assay Description
5 nM recombinant ATX (Cayman Chemicals) was supplemented to 50 mM Tris buffer (pH 8.0) containing 3 mM KCl, 1 mM CaCl2, 1 mM MgCl2 0.14 mM NaCl, and ...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2X06BXH
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Rattus norvegicus)		BDBM50285774
PNG
(CHEMBL4169550)
Show SMILES [H][C@@]12CN(C[C@]1([H])[C@H]2CNC(=O)c1ccc2[nH]c(=O)oc2c1)C(=O)OCc1cc(cc(c1)C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C24H19F6N3O5/c25-23(26,27)13-3-11(4-14(6-13)24(28,29)30)10-37-22(36)33-8-16-15(17(16)9-33)7-31-20(34)12-1-2-18-19(5-12)38-21(35)32-18/h1-6,15-17H,7-10H2,(H,31,34)(H,32,35)/t15-,16-,17+
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Boehringer Ingelheim Pharma GmbH & Co. KG

Curated by ChEMBL


Assay Description
Inhibition of recombinant rat ATX using LPC 18:1 as substrate after 2 hrs by rapidfire/MS-based analysis

ACS Med Chem Lett 8: 1252-1257 (2017)


Article DOI: 10.1021/acsmedchemlett.7b00312
BindingDB Entry DOI: 10.7270/Q2T43WNV
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Rattus norvegicus)		BDBM50285748
PNG
(CHEMBL4173341)
Show SMILES [H][C@@]12CN(C[C@]1([H])[C@H]2CNC(=O)c1ccc2[nH]c(=O)oc2c1)C(=O)CCc1cc(Cl)cc(Cl)c1 |r|
Show InChI InChI=1S/C23H21Cl2N3O4/c24-14-5-12(6-15(25)8-14)1-4-21(29)28-10-17-16(18(17)11-28)9-26-22(30)13-2-3-19-20(7-13)32-23(31)27-19/h2-3,5-8,16-18H,1,4,9-11H2,(H,26,30)(H,27,31)/t16-,17-,18+
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Boehringer Ingelheim Pharma GmbH & Co. KG

Curated by ChEMBL


Assay Description
Inhibition of recombinant rat ATX using LPC 18:1 as substrate after 2 hrs by rapidfire/MS-based analysis

ACS Med Chem Lett 8: 1252-1257 (2017)


Article DOI: 10.1021/acsmedchemlett.7b00312
BindingDB Entry DOI: 10.7270/Q2T43WNV
More data for this
Ligand-Target Pair
Ataxin-1


(Homo sapiens (Human))		BDBM579830
PNG
(N-methyl-N-[1-(4-{[(6-{[6-(trifluoromethyl)pyridin...)
Show SMILES CN(C1CCN(CC1)c1ccc(CNc2ccc(OCc3ccc(nc3)C(F)(F)F)nn2)cc1)C(C)=O
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TBA

Assay Description
5 nM recombinant ATX (Cayman Chemicals) was supplemented to 50 mM Tris buffer (pH 8.0) containing 3 mM KCl, 1 mM CaCl2, 1 mM MgCl2 0.14 mM NaCl, and ...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2X06BXH
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))		BDBM575710
PNG
(US11465982, Example 1.10)
Show SMILES FC(F)(F)c1ccc(COc2ccc(nn2)C2(CC2)C(=O)NCc2ccc(cc2)N2CCC(CC2)N2CCCC2=O)cn1
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TBA

Assay Description
5 nM recombinant ATX (Cayman Chemicals) was supplemented to 50 mM Tris buffer (pH 8.0) containing 3 mM KCl, 1 mM CaCl2, 1 mM MgCl2 0.14 mM NaCl, and ...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2KS6VSR
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))		BDBM575706
PNG
(US11465982, Example 1.6)
Show SMILES CC(=O)N1CCN(CC1)c1ccc(CNC(=O)C2(CC2)c2ccc(OCc3ccc(nc3)C(F)(F)F)nn2)cc1F
PDB

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TBA

Assay Description
5 nM recombinant ATX (Cayman Chemicals) was supplemented to 50 mM Tris buffer (pH 8.0) containing 3 mM KCl, 1 mM CaCl2, 1 mM MgCl2 0.14 mM NaCl, and ...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2KS6VSR
More data for this
Ligand-Target Pair
Ataxin-1


(Homo sapiens (Human))		BDBM579850
PNG
(US11485727, Example 2.21)
Show SMILES CC(=O)N1CC2(C1)CN(C2)c1ccc(CNc2ccc(OCc3ccc(nc3)C(F)(F)F)nn2)c(F)c1
PDB

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TBA

Assay Description
5 nM recombinant ATX (Cayman Chemicals) was supplemented to 50 mM Tris buffer (pH 8.0) containing 3 mM KCl, 1 mM CaCl2, 1 mM MgCl2 0.14 mM NaCl, and ...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2X06BXH
More data for this
Ligand-Target Pair
Ataxin-1


(Homo sapiens (Human))		BDBM579848
PNG
(US11485727, Example 2.19)
Show SMILES CC(=O)N1CC2CCC(C1)N2c1ccc(CNc2ccc(OCc3ccc(nc3)C(F)(F)F)nn2)cc1
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Assay Description
5 nM recombinant ATX (Cayman Chemicals) was supplemented to 50 mM Tris buffer (pH 8.0) containing 3 mM KCl, 1 mM CaCl2, 1 mM MgCl2 0.14 mM NaCl, and ...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2X06BXH
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))		BDBM575722
PNG
(US11465982, Example 1.22)
Show SMILES CC(=O)N1CCN(CC1)c1ccc(CNC(=O)C2(CC2)c2ccc(OCc3ccc(nc3)C(F)F)nn2)c(c1)C(F)(F)F
PDB

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TBA

Assay Description
5 nM recombinant ATX (Cayman Chemicals) was supplemented to 50 mM Tris buffer (pH 8.0) containing 3 mM KCl, 1 mM CaCl2, 1 mM MgCl2 0.14 mM NaCl, and ...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2KS6VSR
More data for this
Ligand-Target Pair
Ataxin-1


(Homo sapiens (Human))		BDBM579834
PNG
(US11485727, Example 2.5)
Show SMILES CC(=O)N1CCN(CC1)c1ccc(CNc2ccc(OCc3ccc(nc3)C(F)(F)F)nn2)cn1
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TBA

Assay Description
5 nM recombinant ATX (Cayman Chemicals) was supplemented to 50 mM Tris buffer (pH 8.0) containing 3 mM KCl, 1 mM CaCl2, 1 mM MgCl2 0.14 mM NaCl, and ...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2X06BXH
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))		BDBM575711
PNG
(US11465982, Example 1.11)
Show SMILES CC(=O)N1CCC11CN(C1)c1ccc(CNC(=O)C2(CC2)c2ccc(OCc3ccc(nc3)C(F)(F)F)nn2)cc1
PDB

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TBA

Assay Description
5 nM recombinant ATX (Cayman Chemicals) was supplemented to 50 mM Tris buffer (pH 8.0) containing 3 mM KCl, 1 mM CaCl2, 1 mM MgCl2 0.14 mM NaCl, and ...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2KS6VSR
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))		BDBM575713
PNG
(US11465982, Example 1.13)
Show SMILES CN1C(=O)NCC11CCN(CC1)c1ccc(CNC(=O)C2(CC2)c2ccc(OCc3ccc(nc3)C(F)(F)F)nn2)cc1
PDB

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TBA

Assay Description
5 nM recombinant ATX (Cayman Chemicals) was supplemented to 50 mM Tris buffer (pH 8.0) containing 3 mM KCl, 1 mM CaCl2, 1 mM MgCl2 0.14 mM NaCl, and ...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2KS6VSR
More data for this
Ligand-Target Pair
Ataxin-1


(Homo sapiens (Human))		BDBM579824
PNG
(US11485727, Example 1.2)
Show SMILES CC(=O)N1CC2(C1)CN(C2)c1ccc(CNc2ccc(OCc3ccc(nc3)C(F)F)nn2)cc1
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TBA

Assay Description
5 nM recombinant ATX (Cayman Chemicals) was supplemented to 50 mM Tris buffer (pH 8.0) containing 3 mM KCl, 1 mM CaCl2, 1 mM MgCl2 0.14 mM NaCl, and ...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2X06BXH
More data for this
Ligand-Target Pair
Ataxin-1


(Homo sapiens (Human))		BDBM579849
PNG
(US11485727, Example 2.20)
Show SMILES CC(=O)N1CC2CCC1CN2c1ccc(CNc2ccc(OCc3ccc(nc3)C(F)(F)F)nn2)cc1
PDB

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Assay Description
5 nM recombinant ATX (Cayman Chemicals) was supplemented to 50 mM Tris buffer (pH 8.0) containing 3 mM KCl, 1 mM CaCl2, 1 mM MgCl2 0.14 mM NaCl, and ...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2X06BXH
More data for this
Ligand-Target Pair
Ataxin-1


(Homo sapiens (Human))		BDBM579853
PNG
(1-[4-(4-{[(6-{[6-(Difluoromethyl)pyridin-3-yl]meth...)
Show SMILES CC(=O)N1CCN(CC1)c1ccc(CNc2ccc(OCc3ccc(nc3)C(F)F)nn2)cc1
PDB

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Assay Description
5 nM recombinant ATX (Cayman Chemicals) was supplemented to 50 mM Tris buffer (pH 8.0) containing 3 mM KCl, 1 mM CaCl2, 1 mM MgCl2 0.14 mM NaCl, and ...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2X06BXH
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))		BDBM516886
PNG
(US11104665, Example 2.1)
Show SMILES COc1ccc(COc2ccc(NCc3ccc(cc3)N3CCN(CC3)C(C)=O)nn2)cn1
PDB

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TBA

Assay Description
5 nM recombinant ATX (Cayman Chemicals) was supplemented to 50 mM Tris buffer (pH 8.0) containing 3 mM KCl, 1 mM CaCl2, 1 mM MgCl2 0.14 mM NaCl, and ...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2VX0KN7
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))		BDBM50277975
PNG
((S)-3-(4-(2-(2-(biphenyl-4-yl)-5-methyloxazol-4-yl...)
Show SMILES CCO[C@@H](Cc1ccc(OCCc2nc(oc2C)-c2ccc(cc2)-c2ccccc2)c2ccsc12)C(O)=O |r|
Show InChI InChI=1S/C31H29NO5S/c1-3-35-28(31(33)34)19-24-13-14-27(25-16-18-38-29(24)25)36-17-15-26-20(2)37-30(32-26)23-11-9-22(10-12-23)21-7-5-4-6-8-21/h4-14,16,18,28H,3,15,17,19H2,1-2H3,(H,33,34)/t28-/m0/s1
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F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Displacement of radio labeled 2(S)-(2-benzoyl-phenylamino)-3-{4-[1,1-ditritio-2-(5-methyl-2-phenyl-oxazol-4-yl)-ethoxy]-phenyl}-propionic acid from G...

Bioorg Med Chem Lett 19: 2468-73 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.036
BindingDB Entry DOI: 10.7270/Q2QC03C3
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))		BDBM50277934
PNG
((S)-3-(4-(2-(5-methyl-2-phenyloxazol-4-yl)ethoxy)b...)
Show SMILES Cc1oc(nc1CCOc1ccc(C[C@H](OCC(F)(F)F)C(O)=O)c2sccc12)-c1ccccc1 |r|
Show InChI InChI=1S/C25H22F3NO5S/c1-15-19(29-23(34-15)16-5-3-2-4-6-16)9-11-32-20-8-7-17(22-18(20)10-12-35-22)13-21(24(30)31)33-14-25(26,27)28/h2-8,10,12,21H,9,11,13-14H2,1H3,(H,30,31)/t21-/m0/s1
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F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Displacement of radio labeled 2(S)-(2-benzoyl-phenylamino)-3-{4-[1,1-ditritio-2-(5-methyl-2-phenyl-oxazol-4-yl)-ethoxy]-phenyl}-propionic acid from G...

Bioorg Med Chem Lett 19: 2468-73 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.036
BindingDB Entry DOI: 10.7270/Q2QC03C3
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM496902
PNG
(CVD-0018409 | PF-07321332 | US11351149, Example 13...)
Show SMILES CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C#N)C2(C)C
Show InChI InChI=1S/C23H32F3N5O4/c1-21(2,3)16(30-20(35)23(24,25)26)19(34)31-10-13-14(22(13,4)5)15(31)18(33)29-12(9-27)8-11-6-7-28-17(11)32/h11-16H,6-8,10H2,1-5H3,(H,28,32)(H,29,33)(H,30,35)/t11-,12-,13-,14-,15-,16+/m0/s1
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TBA



Citation and Details
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))		BDBM50187693
PNG
(CHEMBL3186509)
Show SMILES Clc1cc(Cl)cc(COC(=O)N2CCN(CCC(=O)c3ccc4[nH]c(=O)oc4c3)CC2)c1
Show InChI InChI=1S/C22H21Cl2N3O5/c23-16-9-14(10-17(24)12-16)13-31-22(30)27-7-5-26(6-8-27)4-3-19(28)15-1-2-18-20(11-15)32-21(29)25-18/h1-2,9-12H,3-8,13H2,(H,25,29)
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Boehringer Ingelheim Pharma GmbH & Co. KG

Curated by ChEMBL


Assay Description
Inhibition of human full length ATX expressed in HEK cells using FS-3 as substrate incubated for 15 mins followed by substrate addition measured afte...

ACS Med Chem Lett 8: 1252-1257 (2017)


Article DOI: 10.1021/acsmedchemlett.7b00312
BindingDB Entry DOI: 10.7270/Q2T43WNV
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Fructose-1,6-bisphosphatase 1


(Homo sapiens (Human))		BDBM50273103
PNG
(3-[(3-methylbenzene)sulfonyl]-1-({4-[({[(3-methylb...)
Show SMILES Cc1cccc(c1)S(=O)(=O)NC(=O)NCc1ccc(CNC(=O)NS(=O)(=O)c2cccc(C)c2)cc1
Show InChI InChI=1S/C24H26N4O6S2/c1-17-5-3-7-21(13-17)35(31,32)27-23(29)25-15-19-9-11-20(12-10-19)16-26-24(30)28-36(33,34)22-8-4-6-18(2)14-22/h3-14H,15-16H2,1-2H3,(H2,25,27,29)(H2,26,28,30)
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F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Inhibition of human liver fructose-1,6-bisphosphatase

Bioorg Med Chem Lett 18: 4708-12 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.103
BindingDB Entry DOI: 10.7270/Q26W99W7
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))		BDBM516887
PNG
(US11104665, Example 2.2)
Show SMILES COc1ccc(COc2ccc(NCc3ccc(cc3)C3CCN(CC3)C(C)=O)nn2)cn1
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TBA

Assay Description
5 nM recombinant ATX (Cayman Chemicals) was supplemented to 50 mM Tris buffer (pH 8.0) containing 3 mM KCl, 1 mM CaCl2, 1 mM MgCl2 0.14 mM NaCl, and ...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2VX0KN7
More data for this
Ligand-Target Pair
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