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Compile Data Set for Download or QSAR

Found 115 hits with Last Name = 'lepistö' and Initial = 'm'   
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
Xanthine dehydrogenase/oxidase


(Bos taurus (Bovine))		BDBM26193
PNG
(2-Hydroxybenzoate, I | 2-hydroxybenzoic acid | CHE...)
Show SMILES OC(=O)c1ccccc1O
Show InChI InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)
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 1.00E+8n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Reversible inhibition of bovine xanthine oxidase

Bioorg Med Chem Lett 24: 1315-21 (2014)


Article DOI: 10.1016/j.bmcl.2014.01.050
BindingDB Entry DOI: 10.7270/Q2V69M3N
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Xanthine dehydrogenase/oxidase


(Homo sapiens (Human))		BDBM50449101
PNG
(CHEMBL3127130)
Show SMILES CC(C)COc1ccc(cc1C#N)-c1nc(N)[nH]c(=O)c1C#N
Show InChI InChI=1S/C16H15N5O2/c1-9(2)8-23-13-4-3-10(5-11(13)6-17)14-12(7-18)15(22)21-16(19)20-14/h3-5,9H,8H2,1-2H3,(H3,19,20,21,22)
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n/an/a 0.501n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Competitive reversible inhibition of C-terminally FLAG-tagged human xanthine oxidase (amino acid 1 to 1333) expressed in baculovirus system after 15 ...

Bioorg Med Chem Lett 24: 1315-21 (2014)


Article DOI: 10.1016/j.bmcl.2014.01.050
BindingDB Entry DOI: 10.7270/Q2V69M3N
More data for this
Ligand-Target Pair
Xanthine dehydrogenase/oxidase


(Homo sapiens (Human))		BDBM50449100
PNG
(CHEMBL3127135)
Show SMILES Nc1nc(-c2ccc(OCC3CCOC3)c(OC(F)(F)F)c2)c(C#N)c(=O)[nH]1
Show InChI InChI=1S/C17H15F3N4O4/c18-17(19,20)28-13-5-10(14-11(6-21)15(25)24-16(22)23-14)1-2-12(13)27-8-9-3-4-26-7-9/h1-2,5,9H,3-4,7-8H2,(H3,22,23,24,25)
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n/an/a 0.631n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Competitive reversible inhibition of C-terminally FLAG-tagged human xanthine oxidase (amino acid 1 to 1333) expressed in baculovirus system after 15 ...

Bioorg Med Chem Lett 24: 1315-21 (2014)


Article DOI: 10.1016/j.bmcl.2014.01.050
BindingDB Entry DOI: 10.7270/Q2V69M3N
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))		BDBM141376
PNG
(US8916600, 10 | US9738632, Example 10)
Show SMILES C[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2n(ncc2c1)-c1cccc(c1)C(=O)N[C@@H]1CCC[C@@H]1O)c1ccc2OCCOc2c1 |r|
Show InChI InChI=1S/C33H34F2N4O6/c1-19(37-32(42)33(2,34)35)30(20-9-12-28-29(17-20)44-14-13-43-28)45-24-10-11-26-22(16-24)18-36-39(26)23-6-3-5-21(15-23)31(41)38-25-7-4-8-27(25)40/h3,5-6,9-12,15-19,25,27,30,40H,4,7-8,13-14H2,1-2H3,(H,37,42)(H,38,41)/t19-,25+,27-,30-/m0/s1
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n/an/a 0.647n/an/an/an/a7.425



Astrazeneca AB; Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
In the GR radioligand binding assay, test compounds were serially diluted in semi-log steps (10 concentrations) with a final concentration of 10 uM. ...

US Patent US8916600 (2014)


BindingDB Entry DOI: 10.7270/Q2WQ02HG
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))		BDBM141385
PNG
(US8916600, 19 | US9738632, Example 19)
Show SMILES C[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2n(ncc2c1)-c1cccc(c1)C(=O)NC1CCS(=O)(=O)C1)c1ccc2OCCOc2c1 |r|
Show InChI InChI=1S/C32H32F2N4O7S/c1-19(36-31(40)32(2,33)34)29(20-6-9-27-28(16-20)44-12-11-43-27)45-25-7-8-26-22(15-25)17-35-38(26)24-5-3-4-21(14-24)30(39)37-23-10-13-46(41,42)18-23/h3-9,14-17,19,23,29H,10-13,18H2,1-2H3,(H,36,40)(H,37,39)/t19-,23?,29-/m0/s1
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n/an/a 0.663n/an/an/an/a7.425



Astrazeneca AB; Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
In the GR radioligand binding assay, test compounds were serially diluted in semi-log steps (10 concentrations) with a final concentration of 10 uM. ...

US Patent US8916600 (2014)


BindingDB Entry DOI: 10.7270/Q2WQ02HG
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))		BDBM141378
PNG
(US8916600, 12 | US9738632, Example 12)
Show SMILES C[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2n(ncc2c1)-c1cccc(c1)C(=O)NCc1cccnc1)c1ccc2OCCOc2c1 |r|
Show InChI InChI=1S/C34H31F2N5O5/c1-21(40-33(43)34(2,35)36)31(23-8-11-29-30(17-23)45-14-13-44-29)46-27-9-10-28-25(16-27)20-39-41(28)26-7-3-6-24(15-26)32(42)38-19-22-5-4-12-37-18-22/h3-12,15-18,20-21,31H,13-14,19H2,1-2H3,(H,38,42)(H,40,43)/t21-,31-/m0/s1
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n/an/a 0.767n/an/an/an/a7.425



Astrazeneca AB; Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
In the GR radioligand binding assay, test compounds were serially diluted in semi-log steps (10 concentrations) with a final concentration of 10 uM. ...

US Patent US8916600 (2014)


BindingDB Entry DOI: 10.7270/Q2WQ02HG
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))		BDBM141374
PNG
(US8916600, 8)
Show SMILES C[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2n(ncc2c1)-c1cccc(c1)C(=O)NC1CCCC1)c1ccc2COCOc2c1 |r|
Show InChI InChI=1S/C33H34F2N4O5/c1-20(37-32(41)33(2,34)35)30(21-10-11-23-18-42-19-43-29(23)16-21)44-27-12-13-28-24(15-27)17-36-39(28)26-9-5-6-22(14-26)31(40)38-25-7-3-4-8-25/h5-6,9-17,20,25,30H,3-4,7-8,18-19H2,1-2H3,(H,37,41)(H,38,40)/t20-,30-/m0/s1
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n/an/a 0.796n/an/an/an/a7.425



Astrazeneca AB; Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
In the GR radioligand binding assay, test compounds were serially diluted in semi-log steps (10 concentrations) with a final concentration of 10 uM. ...

US Patent US8916600 (2014)


BindingDB Entry DOI: 10.7270/Q2WQ02HG
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))		BDBM141379
PNG
(US8916600, 13 | US9738632, Example 13)
Show SMILES C[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2n(ncc2c1)-c1cccc(c1)C(=O)NCc1cccnc1)c1ccc2COCOc2c1 |r|
Show InChI InChI=1S/C34H31F2N5O5/c1-21(40-33(43)34(2,35)36)31(23-8-9-25-19-44-20-45-30(25)15-23)46-28-10-11-29-26(14-28)18-39-41(29)27-7-3-6-24(13-27)32(42)38-17-22-5-4-12-37-16-22/h3-16,18,21,31H,17,19-20H2,1-2H3,(H,38,42)(H,40,43)/t21-,31-/m0/s1
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n/an/a 0.817n/an/an/an/a7.425



Astrazeneca AB; Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
In the GR radioligand binding assay, test compounds were serially diluted in semi-log steps (10 concentrations) with a final concentration of 10 uM. ...

US Patent US8916600 (2014)


BindingDB Entry DOI: 10.7270/Q2WQ02HG
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))		BDBM141372
PNG
(US8916600, 6 | US9738632, Example 6)
Show SMILES C[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2n(ncc2c1)-c1cccc(c1)C(=O)N[C@@H]1CCOC1)c1ccc2OCCOc2c1 |r|
Show InChI InChI=1S/C32H32F2N4O6/c1-19(36-31(40)32(2,33)34)29(20-6-9-27-28(16-20)43-13-12-42-27)44-25-7-8-26-22(15-25)17-35-38(26)24-5-3-4-21(14-24)30(39)37-23-10-11-41-18-23/h3-9,14-17,19,23,29H,10-13,18H2,1-2H3,(H,36,40)(H,37,39)/t19-,23+,29-/m0/s1
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n/an/a 0.913n/an/an/an/a7.425



Astrazeneca AB; Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
In the GR radioligand binding assay, test compounds were serially diluted in semi-log steps (10 concentrations) with a final concentration of 10 uM. ...

US Patent US8916600 (2014)


BindingDB Entry DOI: 10.7270/Q2WQ02HG
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Glucocorticoid receptor


(Homo sapiens (Human))		BDBM141383
PNG
(US8916600, 17 | US9738632, Example 17)
Show SMILES C[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2n(ncc2c1)-c1cccc(c1)C(=O)NCc1ccccc1)c1ccc2COCOc2c1 |r|
Show InChI InChI=1S/C35H32F2N4O5/c1-22(40-34(43)35(2,36)37)32(24-11-12-26-20-44-21-45-31(26)17-24)46-29-13-14-30-27(16-29)19-39-41(30)28-10-6-9-25(15-28)33(42)38-18-23-7-4-3-5-8-23/h3-17,19,22,32H,18,20-21H2,1-2H3,(H,38,42)(H,40,43)/t22-,32-/m0/s1
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n/an/a 0.996n/an/an/an/a7.425



Astrazeneca AB; Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
In the GR radioligand binding assay, test compounds were serially diluted in semi-log steps (10 concentrations) with a final concentration of 10 uM. ...

US Patent US8916600 (2014)


BindingDB Entry DOI: 10.7270/Q2WQ02HG
More data for this
Ligand-Target Pair
Xanthine dehydrogenase/oxidase


(Homo sapiens (Human))		BDBM50449104
PNG
(CHEMBL3127117)
Show SMILES Nc1nc(c(Cl)c(=O)[nH]1)-c1ccc(OCC2CCOC2)c(OC(F)(F)F)c1
Show InChI InChI=1S/C16H15ClF3N3O4/c17-12-13(22-15(21)23-14(12)24)9-1-2-10(11(5-9)27-16(18,19)20)26-7-8-3-4-25-6-8/h1-2,5,8H,3-4,6-7H2,(H3,21,22,23,24)
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n/an/a 1n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of C-terminally FLAG-tagged human xanthine oxidase (amino acid 1 to 1333) expressed in baculovirus system after 15 mins by spectrophotomet...

Bioorg Med Chem Lett 24: 1315-21 (2014)


Article DOI: 10.1016/j.bmcl.2014.01.050
BindingDB Entry DOI: 10.7270/Q2V69M3N
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))		BDBM141371
PNG
(US8916600, 5 | US9738632, Example 5)
Show SMILES C[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2n(ncc2c1)-c1cccc(c1)C(=O)N[C@H]1CCOC1)c1ccc2OCCOc2c1 |r|
Show InChI InChI=1S/C32H32F2N4O6/c1-19(36-31(40)32(2,33)34)29(20-6-9-27-28(16-20)43-13-12-42-27)44-25-7-8-26-22(15-25)17-35-38(26)24-5-3-4-21(14-24)30(39)37-23-10-11-41-18-23/h3-9,14-17,19,23,29H,10-13,18H2,1-2H3,(H,36,40)(H,37,39)/t19-,23-,29-/m0/s1
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n/an/a 1.08n/an/an/an/a7.425



Astrazeneca AB; Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
In the GR radioligand binding assay, test compounds were serially diluted in semi-log steps (10 concentrations) with a final concentration of 10 uM. ...

US Patent US8916600 (2014)


BindingDB Entry DOI: 10.7270/Q2WQ02HG
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))		BDBM141375
PNG
(US8916600, 9 | US9738632, Example 9)
Show SMILES C[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2n(ncc2c1)-c1cccc(c1)C(=O)N[C@H]1CCOC1)c1ccc2COCOc2c1 |r|
Show InChI InChI=1S/C32H32F2N4O6/c1-19(36-31(40)32(2,33)34)29(20-6-7-22-16-42-18-43-28(22)14-20)44-26-8-9-27-23(13-26)15-35-38(27)25-5-3-4-21(12-25)30(39)37-24-10-11-41-17-24/h3-9,12-15,19,24,29H,10-11,16-18H2,1-2H3,(H,36,40)(H,37,39)/t19-,24-,29-/m0/s1
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n/an/a 1.09n/an/an/an/a7.425



Astrazeneca AB; Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
In the GR radioligand binding assay, test compounds were serially diluted in semi-log steps (10 concentrations) with a final concentration of 10 uM. ...

US Patent US8916600 (2014)


BindingDB Entry DOI: 10.7270/Q2WQ02HG
More data for this
Ligand-Target Pair
Xanthine dehydrogenase/oxidase


(Homo sapiens (Human))		BDBM50449106
PNG
(CHEMBL3127137)
Show SMILES CC(C)COc1ccc(cc1C(F)(F)F)-c1nc(N)[nH]c(=O)c1C#N
Show InChI InChI=1S/C16H15F3N4O2/c1-8(2)7-25-12-4-3-9(5-11(12)16(17,18)19)13-10(6-20)14(24)23-15(21)22-13/h3-5,8H,7H2,1-2H3,(H3,21,22,23,24)
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n/an/a 1.30n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of C-terminally FLAG-tagged human xanthine oxidase (amino acid 1 to 1333) expressed in baculovirus system after 15 mins by spectrophotomet...

Bioorg Med Chem Lett 24: 1315-21 (2014)


Article DOI: 10.1016/j.bmcl.2014.01.050
BindingDB Entry DOI: 10.7270/Q2V69M3N
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))		BDBM141373
PNG
(US8916600, 7 | US9738632, Example 8)
Show SMILES C[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2n(ncc2c1)-c1cccc(c1)C(=O)NC1CCCC1)c1ccc2OCCOc2c1 |r|
Show InChI InChI=1S/C33H34F2N4O5/c1-20(37-32(41)33(2,34)35)30(21-10-13-28-29(18-21)43-15-14-42-28)44-26-11-12-27-23(17-26)19-36-39(27)25-9-5-6-22(16-25)31(40)38-24-7-3-4-8-24/h5-6,9-13,16-20,24,30H,3-4,7-8,14-15H2,1-2H3,(H,37,41)(H,38,40)/t20-,30-/m0/s1
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n/an/a 1.30n/an/an/an/a7.425



Astrazeneca AB; Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
In the GR radioligand binding assay, test compounds were serially diluted in semi-log steps (10 concentrations) with a final concentration of 10 uM. ...

US Patent US8916600 (2014)


BindingDB Entry DOI: 10.7270/Q2WQ02HG
More data for this
Ligand-Target Pair
Xanthine dehydrogenase/oxidase


(Homo sapiens (Human))		BDBM50449108
PNG
(CHEMBL3127134)
Show SMILES Nc1nc(-c2ccc(OCC3CC3)c(c2)C#N)c(C#N)c(=O)[nH]1
Show InChI InChI=1S/C16H13N5O2/c17-6-11-5-10(3-4-13(11)23-8-9-1-2-9)14-12(7-18)15(22)21-16(19)20-14/h3-5,9H,1-2,8H2,(H3,19,20,21,22)
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n/an/a 1.30n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of C-terminally FLAG-tagged human xanthine oxidase (amino acid 1 to 1333) expressed in baculovirus system after 15 mins by spectrophotomet...

Bioorg Med Chem Lett 24: 1315-21 (2014)


Article DOI: 10.1016/j.bmcl.2014.01.050
BindingDB Entry DOI: 10.7270/Q2V69M3N
More data for this
Ligand-Target Pair
Xanthine dehydrogenase/oxidase


(Homo sapiens (Human))		BDBM50320491
PNG
(2-(3-CYANO-4-ISOBUTOXY-PHENYL)-4-METHYL-5-THIAZOLE...)
Show SMILES CC(C)COc1ccc(cc1C#N)-c1nc(C)c(s1)C(O)=O
Show InChI InChI=1S/C16H16N2O3S/c1-9(2)8-21-13-5-4-11(6-12(13)7-17)15-18-10(3)14(22-15)16(19)20/h4-6,9H,8H2,1-3H3,(H,19,20)
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n/an/a 1.30n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of C-terminally FLAG-tagged human xanthine oxidase (amino acid 1 to 1333) expressed in baculovirus system after 15 mins by spectrophotomet...

Bioorg Med Chem Lett 24: 1315-21 (2014)


Article DOI: 10.1016/j.bmcl.2014.01.050
BindingDB Entry DOI: 10.7270/Q2V69M3N
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Glucocorticoid receptor


(Homo sapiens (Human))		BDBM141367
PNG
(US8916600, 1 | US8916600, 4 | US9738632, Example 1)
Show SMILES C[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2n(ncc2c1)-c1cccc(c1)C(=O)N[C@H]1CCS(=O)(=O)C1)c1ccc2OCCOc2c1 |r|
Show InChI InChI=1S/C32H32F2N4O7S/c1-19(36-31(40)32(2,33)34)29(20-6-9-27-28(16-20)44-12-11-43-27)45-25-7-8-26-22(15-25)17-35-38(26)24-5-3-4-21(14-24)30(39)37-23-10-13-46(41,42)18-23/h3-9,14-17,19,23,29H,10-13,18H2,1-2H3,(H,36,40)(H,37,39)/t19-,23-,29-/m0/s1
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n/an/a 1.32n/an/an/an/a7.425



Astrazeneca AB; Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
In the GR radioligand binding assay, test compounds were serially diluted in semi-log steps (10 concentrations) with a final concentration of 10 uM. ...

US Patent US8916600 (2014)


BindingDB Entry DOI: 10.7270/Q2WQ02HG
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))		BDBM141368
PNG
(US8916600, 2 | US8916600, 3 | US9738632, Example 2)
Show SMILES C[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2n(ncc2c1)-c1cccc(c1)C(=O)N[C@@H]1CCS(=O)(=O)C1)c1ccc2OCCOc2c1 |r|
Show InChI InChI=1S/C32H32F2N4O7S/c1-19(36-31(40)32(2,33)34)29(20-6-9-27-28(16-20)44-12-11-43-27)45-25-7-8-26-22(15-25)17-35-38(26)24-5-3-4-21(14-24)30(39)37-23-10-13-46(41,42)18-23/h3-9,14-17,19,23,29H,10-13,18H2,1-2H3,(H,36,40)(H,37,39)/t19-,23+,29-/m0/s1
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n/an/a 1.36n/an/an/an/a7.425



Astrazeneca AB; Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
In the GR radioligand binding assay, test compounds were serially diluted in semi-log steps (10 concentrations) with a final concentration of 10 uM. ...

US Patent US8916600 (2014)


BindingDB Entry DOI: 10.7270/Q2WQ02HG
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))		BDBM141367
PNG
(US8916600, 1 | US8916600, 4 | US9738632, Example 1)
Show SMILES C[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2n(ncc2c1)-c1cccc(c1)C(=O)N[C@H]1CCS(=O)(=O)C1)c1ccc2OCCOc2c1 |r|
Show InChI InChI=1S/C32H32F2N4O7S/c1-19(36-31(40)32(2,33)34)29(20-6-9-27-28(16-20)44-12-11-43-27)45-25-7-8-26-22(15-25)17-35-38(26)24-5-3-4-21(14-24)30(39)37-23-10-13-46(41,42)18-23/h3-9,14-17,19,23,29H,10-13,18H2,1-2H3,(H,36,40)(H,37,39)/t19-,23-,29-/m0/s1
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n/an/a 1.40n/an/an/an/a7.425



Astrazeneca AB; Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
In the GR radioligand binding assay, test compounds were serially diluted in semi-log steps (10 concentrations) with a final concentration of 10 uM. ...

US Patent US8916600 (2014)


BindingDB Entry DOI: 10.7270/Q2WQ02HG
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))		BDBM332676
PNG
(US10196374, Example 4)
Show SMILES CC(C)[C@H](NC(=O)C(F)(F)F)[C@H](Oc1ccc2n(ncc2c1)-c1ccc(=O)n(C)c1)c1cc(F)cc(F)c1 |r|
Show InChI InChI=1S/C26H23F5N4O3/c1-14(2)23(33-25(37)26(29,30)31)24(15-8-17(27)11-18(28)9-15)38-20-5-6-21-16(10-20)12-32-35(21)19-4-7-22(36)34(3)13-19/h4-14,23-24H,1-3H3,(H,33,37)/t23-,24+/m0/s1
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n/an/a 1.58n/an/an/an/an/an/a



AstraZeneca AB

US Patent


Assay Description
A reporter cell line (ChagoK1 18:7:2 s4/GRE) was established by stable transfection of the human bronchogenic carcinoma celline, ChaGo K1 (ATCC: HTB ...

US Patent US10196374 (2019)


BindingDB Entry DOI: 10.7270/Q2377BTH
More data for this
Ligand-Target Pair
Xanthine dehydrogenase/oxidase


(Homo sapiens (Human))		BDBM50449099
PNG
(CHEMBL3127114)
Show SMILES Nc1nc(c(Cl)c(=O)[nH]1)-c1ccc(OCC2CCOC2)c(c1)C#N
Show InChI InChI=1S/C16H15ClN4O3/c17-13-14(20-16(19)21-15(13)22)10-1-2-12(11(5-10)6-18)24-8-9-3-4-23-7-9/h1-2,5,9H,3-4,7-8H2,(H3,19,20,21,22)
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n/an/a 1.60n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Competitive reversible inhibition of C-terminally FLAG-tagged human xanthine oxidase (amino acid 1 to 1333) expressed in baculovirus system after 15 ...

Bioorg Med Chem Lett 24: 1315-21 (2014)


Article DOI: 10.1016/j.bmcl.2014.01.050
BindingDB Entry DOI: 10.7270/Q2V69M3N
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))		BDBM141368
PNG
(US8916600, 2 | US8916600, 3 | US9738632, Example 2)
Show SMILES C[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2n(ncc2c1)-c1cccc(c1)C(=O)N[C@@H]1CCS(=O)(=O)C1)c1ccc2OCCOc2c1 |r|
Show InChI InChI=1S/C32H32F2N4O7S/c1-19(36-31(40)32(2,33)34)29(20-6-9-27-28(16-20)44-12-11-43-27)45-25-7-8-26-22(15-25)17-35-38(26)24-5-3-4-21(14-24)30(39)37-23-10-13-46(41,42)18-23/h3-9,14-17,19,23,29H,10-13,18H2,1-2H3,(H,36,40)(H,37,39)/t19-,23+,29-/m0/s1
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n/an/a 1.60n/an/an/an/a7.425



Astrazeneca AB; Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
In the GR radioligand binding assay, test compounds were serially diluted in semi-log steps (10 concentrations) with a final concentration of 10 uM. ...

US Patent US8916600 (2014)


BindingDB Entry DOI: 10.7270/Q2WQ02HG
More data for this
Ligand-Target Pair
Xanthine dehydrogenase/oxidase


(Homo sapiens (Human))		BDBM50449111
PNG
(CHEMBL3127131)
Show SMILES CC(C)COc1ccc(cc1C#N)-c1nc(N)[nH]c(=O)c1Cl
Show InChI InChI=1S/C15H15ClN4O2/c1-8(2)7-22-11-4-3-9(5-10(11)6-17)13-12(16)14(21)20-15(18)19-13/h3-5,8H,7H2,1-2H3,(H3,18,19,20,21)
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n/an/a 1.60n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of C-terminally FLAG-tagged human xanthine oxidase (amino acid 1 to 1333) expressed in baculovirus system after 15 mins by spectrophotomet...

Bioorg Med Chem Lett 24: 1315-21 (2014)


Article DOI: 10.1016/j.bmcl.2014.01.050
BindingDB Entry DOI: 10.7270/Q2V69M3N
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))		BDBM141380
PNG
(US8916600, 14 | US9738632, Example 14)
Show SMILES C[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2n(ncc2c1)-c1cccc(c1)C(=O)N[C@@H]1CCC[C@@H]1O)c1ccc2COCOc2c1 |r|
Show InChI InChI=1S/C33H34F2N4O6/c1-19(37-32(42)33(2,34)35)30(20-9-10-22-17-43-18-44-29(22)15-20)45-25-11-12-27-23(14-25)16-36-39(27)24-6-3-5-21(13-24)31(41)38-26-7-4-8-28(26)40/h3,5-6,9-16,19,26,28,30,40H,4,7-8,17-18H2,1-2H3,(H,37,42)(H,38,41)/t19-,26+,28-,30-/m0/s1
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n/an/a 1.75n/an/an/an/a7.425



Astrazeneca AB; Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
In the GR radioligand binding assay, test compounds were serially diluted in semi-log steps (10 concentrations) with a final concentration of 10 uM. ...

US Patent US8916600 (2014)


BindingDB Entry DOI: 10.7270/Q2WQ02HG
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))		BDBM141386
PNG
(US8916600, 20 | US9738632, Example 20)
Show SMILES C[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2n(ncc2c1)-c1cccc(c1)C(=O)N[C@@H]1CCOC1=O)c1ccc2OCCOc2c1 |r|
Show InChI InChI=1S/C32H30F2N4O7/c1-18(36-31(41)32(2,33)34)28(19-6-9-26-27(16-19)43-13-12-42-26)45-23-7-8-25-21(15-23)17-35-38(25)22-5-3-4-20(14-22)29(39)37-24-10-11-44-30(24)40/h3-9,14-18,24,28H,10-13H2,1-2H3,(H,36,41)(H,37,39)/t18-,24+,28-/m0/s1
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n/an/a 1.96n/an/an/an/a7.425



Astrazeneca AB; Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
In the GR radioligand binding assay, test compounds were serially diluted in semi-log steps (10 concentrations) with a final concentration of 10 uM. ...

US Patent US8916600 (2014)


BindingDB Entry DOI: 10.7270/Q2WQ02HG
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))		BDBM141377
PNG
(US8916600, 11 | US9738632, Example 11)
Show SMILES CC[C@@H](O)CNC(=O)c1cccc(c1)-n1ncc2cc(O[C@@H]([C@H](C)NC(=O)C(C)(F)F)c3ccc4COCOc4c3)ccc12 |r|
Show InChI InChI=1S/C32H34F2N4O6/c1-4-25(39)16-35-30(40)21-6-5-7-24(12-21)38-27-11-10-26(13-23(27)15-36-38)44-29(19(2)37-31(41)32(3,33)34)20-8-9-22-17-42-18-43-28(22)14-20/h5-15,19,25,29,39H,4,16-18H2,1-3H3,(H,35,40)(H,37,41)/t19-,25+,29-/m0/s1
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n/an/a 2.15n/an/an/an/a7.425



Astrazeneca AB; Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
In the GR radioligand binding assay, test compounds were serially diluted in semi-log steps (10 concentrations) with a final concentration of 10 uM. ...

US Patent US8916600 (2014)


BindingDB Entry DOI: 10.7270/Q2WQ02HG
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))		BDBM141384
PNG
(US8916600, 18 | US9738632, Example 18)
Show SMILES C[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2n(ncc2c1)-c1cccc(c1)C(=O)N[C@H]1CCC[C@@H]1O)c1ccc2COCOc2c1 |r|
Show InChI InChI=1S/C33H34F2N4O6/c1-19(37-32(42)33(2,34)35)30(20-9-10-22-17-43-18-44-29(22)15-20)45-25-11-12-27-23(14-25)16-36-39(27)24-6-3-5-21(13-24)31(41)38-26-7-4-8-28(26)40/h3,5-6,9-16,19,26,28,30,40H,4,7-8,17-18H2,1-2H3,(H,37,42)(H,38,41)/t19-,26-,28-,30-/m0/s1
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n/an/a 3.44n/an/an/an/a7.425



Astrazeneca AB; Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
In the GR radioligand binding assay, test compounds were serially diluted in semi-log steps (10 concentrations) with a final concentration of 10 uM. ...

US Patent US8916600 (2014)


BindingDB Entry DOI: 10.7270/Q2WQ02HG
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))		BDBM141381
PNG
(US8916600, 15 | US8916600, 16 | US9738632, Example...)
Show SMILES C[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2n(ncc2c1)-c1cccc(c1)C(=O)N[C@H]1CCS(=O)C1)c1ccc2COCOc2c1 |r|
Show InChI InChI=1S/C32H32F2N4O6S/c1-19(36-31(40)32(2,33)34)29(20-6-7-22-16-42-18-43-28(22)14-20)44-26-8-9-27-23(13-26)15-35-38(27)25-5-3-4-21(12-25)30(39)37-24-10-11-45(41)17-24/h3-9,12-15,19,24,29H,10-11,16-18H2,1-2H3,(H,36,40)(H,37,39)/t19-,24-,29-,45?/m0/s1
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n/an/a 3.64n/an/an/an/a7.425



Astrazeneca AB; Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
In the GR radioligand binding assay, test compounds were serially diluted in semi-log steps (10 concentrations) with a final concentration of 10 uM. ...

US Patent US8916600 (2014)


BindingDB Entry DOI: 10.7270/Q2WQ02HG
More data for this
Ligand-Target Pair
Xanthine dehydrogenase/oxidase


(Homo sapiens (Human))		BDBM50449109
PNG
(CHEMBL3127133)
Show SMILES Nc1nc(c(Cl)c(=O)[nH]1)-c1ccc(OCCCCO)c(c1)C#N
Show InChI InChI=1S/C15H15ClN4O3/c16-12-13(19-15(18)20-14(12)22)9-3-4-11(10(7-9)8-17)23-6-2-1-5-21/h3-4,7,21H,1-2,5-6H2,(H3,18,19,20,22)
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n/an/a 4n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of C-terminally FLAG-tagged human xanthine oxidase (amino acid 1 to 1333) expressed in baculovirus system after 15 mins by spectrophotomet...

Bioorg Med Chem Lett 24: 1315-21 (2014)


Article DOI: 10.1016/j.bmcl.2014.01.050
BindingDB Entry DOI: 10.7270/Q2V69M3N
More data for this
Ligand-Target Pair
Xanthine dehydrogenase/oxidase


(Rattus norvegicus)		BDBM50320491
PNG
(2-(3-CYANO-4-ISOBUTOXY-PHENYL)-4-METHYL-5-THIAZOLE...)
Show SMILES CC(C)COc1ccc(cc1C#N)-c1nc(C)c(s1)C(O)=O
Show InChI InChI=1S/C16H16N2O3S/c1-9(2)8-21-13-5-4-11(6-12(13)7-17)15-18-10(3)14(22-15)16(19)20/h4-6,9H,8H2,1-3H3,(H,19,20)
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n/an/a 4n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of rat xanthine oxidase

Bioorg Med Chem Lett 24: 1315-21 (2014)


Article DOI: 10.1016/j.bmcl.2014.01.050
BindingDB Entry DOI: 10.7270/Q2V69M3N
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Glucocorticoid receptor


(Homo sapiens (Human))		BDBM141381
PNG
(US8916600, 15 | US8916600, 16 | US9738632, Example...)
Show SMILES C[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2n(ncc2c1)-c1cccc(c1)C(=O)N[C@H]1CCS(=O)C1)c1ccc2COCOc2c1 |r|
Show InChI InChI=1S/C32H32F2N4O6S/c1-19(36-31(40)32(2,33)34)29(20-6-7-22-16-42-18-43-28(22)14-20)44-26-8-9-27-23(13-26)15-35-38(27)25-5-3-4-21(12-25)30(39)37-24-10-11-45(41)17-24/h3-9,12-15,19,24,29H,10-11,16-18H2,1-2H3,(H,36,40)(H,37,39)/t19-,24-,29-,45?/m0/s1
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n/an/a 4.27n/an/an/an/a7.425



Astrazeneca AB; Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
In the GR radioligand binding assay, test compounds were serially diluted in semi-log steps (10 concentrations) with a final concentration of 10 uM. ...

US Patent US8916600 (2014)


BindingDB Entry DOI: 10.7270/Q2WQ02HG
More data for this
Ligand-Target Pair
Xanthine dehydrogenase/oxidase


(Homo sapiens (Human))		BDBM50449105
PNG
(CHEMBL3127115)
Show SMILES Cc1cc(cc(C#N)c1OCC1CCOC1)-c1nc(N)[nH]c(=O)c1Cl
Show InChI InChI=1S/C17H17ClN4O3/c1-9-4-11(14-13(18)16(23)22-17(20)21-14)5-12(6-19)15(9)25-8-10-2-3-24-7-10/h4-5,10H,2-3,7-8H2,1H3,(H3,20,21,22,23)
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n/an/a 6.30n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of C-terminally FLAG-tagged human xanthine oxidase (amino acid 1 to 1333) expressed in baculovirus system after 15 mins by spectrophotomet...

Bioorg Med Chem Lett 24: 1315-21 (2014)


Article DOI: 10.1016/j.bmcl.2014.01.050
BindingDB Entry DOI: 10.7270/Q2V69M3N
More data for this
Ligand-Target Pair
Xanthine dehydrogenase/oxidase


(Homo sapiens (Human))		BDBM50449098
PNG
(CHEMBL3127116)
Show SMILES Nc1nc(c(Cl)c(=O)[nH]1)-c1ccc(OCC2CCOC2)c(c1)C(F)(F)F
Show InChI InChI=1S/C16H15ClF3N3O3/c17-12-13(22-15(21)23-14(12)24)9-1-2-11(10(5-9)16(18,19)20)26-7-8-3-4-25-6-8/h1-2,5,8H,3-4,6-7H2,(H3,21,22,23,24)
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n/an/a 6.30n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Competitive reversible inhibition of C-terminally FLAG-tagged human xanthine oxidase (amino acid 1 to 1333) expressed in baculovirus system after 15 ...

Bioorg Med Chem Lett 24: 1315-21 (2014)


Article DOI: 10.1016/j.bmcl.2014.01.050
BindingDB Entry DOI: 10.7270/Q2V69M3N
More data for this
Ligand-Target Pair
Xanthine dehydrogenase/oxidase


(Rattus norvegicus)		BDBM50449104
PNG
(CHEMBL3127117)
Show SMILES Nc1nc(c(Cl)c(=O)[nH]1)-c1ccc(OCC2CCOC2)c(OC(F)(F)F)c1
Show InChI InChI=1S/C16H15ClF3N3O4/c17-12-13(22-15(21)23-14(12)24)9-1-2-10(11(5-9)27-16(18,19)20)26-7-8-3-4-25-6-8/h1-2,5,8H,3-4,6-7H2,(H3,21,22,23,24)
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n/an/a 7.90n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of rat xanthine oxidase

Bioorg Med Chem Lett 24: 1315-21 (2014)


Article DOI: 10.1016/j.bmcl.2014.01.050
BindingDB Entry DOI: 10.7270/Q2V69M3N
More data for this
Ligand-Target Pair
Xanthine dehydrogenase/oxidase


(Homo sapiens (Human))		BDBM50449107
PNG
(CHEMBL3127136)
Show SMILES CC(C)(C)COc1ccc(cc1OC(F)(F)F)-c1nc(N)[nH]c(=O)c1C#N
Show InChI InChI=1S/C17H17F3N4O3/c1-16(2,3)8-26-11-5-4-9(6-12(11)27-17(18,19)20)13-10(7-21)14(25)24-15(22)23-13/h4-6H,8H2,1-3H3,(H3,22,23,24,25)
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n/an/a 20n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of C-terminally FLAG-tagged human xanthine oxidase (amino acid 1 to 1333) expressed in baculovirus system after 15 mins by spectrophotomet...

Bioorg Med Chem Lett 24: 1315-21 (2014)


Article DOI: 10.1016/j.bmcl.2014.01.050
BindingDB Entry DOI: 10.7270/Q2V69M3N
More data for this
Ligand-Target Pair
Xanthine dehydrogenase/oxidase


(Homo sapiens (Human))		BDBM50402272
PNG
(CHEMBL2205509)
Show SMILES CC(C)COc1ccc(cc1C#N)-c1cc(=O)[nH]c(N)n1
Show InChI InChI=1S/C15H16N4O2/c1-9(2)8-21-13-4-3-10(5-11(13)7-16)12-6-14(20)19-15(17)18-12/h3-6,9H,8H2,1-2H3,(H3,17,18,19,20)
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n/an/a 25n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of C-terminally FLAG-tagged human xanthine oxidase (amino acid 1 to 1333) expressed in baculovirus system after 15 mins by spectrophotomet...

Bioorg Med Chem Lett 24: 1315-21 (2014)


Article DOI: 10.1016/j.bmcl.2014.01.050
BindingDB Entry DOI: 10.7270/Q2V69M3N
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))		BDBM332690
PNG
(US10196374, Example 18)
Show SMILES CC(C)[C@H](NC(=O)C(F)(F)F)[C@H](Oc1ccc2n(ncc2c1)-c1ccc(=O)n(C)c1)c1cc(F)cc(Cl)c1 |r|
Show InChI InChI=1S/C26H23ClF4N4O3/c1-14(2)23(33-25(37)26(29,30)31)24(15-8-17(27)11-18(28)9-15)38-20-5-6-21-16(10-20)12-32-35(21)19-4-7-22(36)34(3)13-19/h4-14,23-24H,1-3H3,(H,33,37)/t23-,24+/m0/s1
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n/an/a 25.1n/an/an/an/an/an/a



AstraZeneca AB

US Patent


Assay Description
A reporter cell line (ChagoK1 18:7:2 s4/GRE) was established by stable transfection of the human bronchogenic carcinoma celline, ChaGo K1 (ATCC: HTB ...

US Patent US10196374 (2019)


BindingDB Entry DOI: 10.7270/Q2377BTH
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))		BDBM332691
PNG
(US10196374, Example 19)
Show SMILES CC(C)[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2n(ncc2c1)-c1ccc(=O)n(C)c1)c1cc(F)cc(Cl)c1 |r|
Show InChI InChI=1S/C27H26ClF3N4O3/c1-15(2)24(33-26(37)27(3,30)31)25(16-9-18(28)12-19(29)10-16)38-21-6-7-22-17(11-21)13-32-35(22)20-5-8-23(36)34(4)14-20/h5-15,24-25H,1-4H3,(H,33,37)/t24-,25+/m0/s1
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n/an/a 25.1n/an/an/an/an/an/a



AstraZeneca AB

US Patent


Assay Description
A reporter cell line (ChagoK1 18:7:2 s4/GRE) was established by stable transfection of the human bronchogenic carcinoma celline, ChaGo K1 (ATCC: HTB ...

US Patent US10196374 (2019)


BindingDB Entry DOI: 10.7270/Q2377BTH
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))		BDBM332669
PNG
(US10196374, Example 3)
Show SMILES CC(C)[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2n(ncc2c1)-c1ccc(=O)n(C)c1)c1cc(F)cc(F)c1 |r|
Show InChI InChI=1S/C27H26F4N4O3/c1-15(2)24(33-26(37)27(3,30)31)25(16-9-18(28)12-19(29)10-16)38-21-6-7-22-17(11-21)13-32-35(22)20-5-8-23(36)34(4)14-20/h5-15,24-25H,1-4H3,(H,33,37)/t24-,25+/m0/s1
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n/an/a 25.1n/an/an/an/an/an/a



AstraZeneca AB

US Patent


Assay Description
A reporter cell line (ChagoK1 18:7:2 s4/GRE) was established by stable transfection of the human bronchogenic carcinoma celline, ChaGo K1 (ATCC: HTB ...

US Patent US10196374 (2019)


BindingDB Entry DOI: 10.7270/Q2377BTH
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))		BDBM332689
PNG
(US10196374, Example 17)
Show SMILES CC(C)[C@H](NC(=O)C(F)(F)F)[C@H](Oc1ccc2n(ncc2c1)-c1ccc(=O)n(C)c1)c1ccc(Cl)c(F)c1 |r|
Show InChI InChI=1S/C26H23ClF4N4O3/c1-14(2)23(33-25(37)26(29,30)31)24(15-4-7-19(27)20(28)11-15)38-18-6-8-21-16(10-18)12-32-35(21)17-5-9-22(36)34(3)13-17/h4-14,23-24H,1-3H3,(H,33,37)/t23-,24+/m0/s1
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n/an/a 39.8n/an/an/an/an/an/a



AstraZeneca AB

US Patent


Assay Description
A reporter cell line (ChagoK1 18:7:2 s4/GRE) was established by stable transfection of the human bronchogenic carcinoma celline, ChaGo K1 (ATCC: HTB ...

US Patent US10196374 (2019)


BindingDB Entry DOI: 10.7270/Q2377BTH
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))		BDBM332687
PNG
(US10196374, Example 15)
Show SMILES CC(C)[C@H](NC(=O)C(F)(F)F)[C@H](Oc1ccc2n(ncc2c1)-c1ccc(=O)n(C)c1)c1ccc(cc1)C(F)(F)F |r|
Show InChI InChI=1S/C27H24F6N4O3/c1-15(2)23(35-25(39)27(31,32)33)24(16-4-6-18(7-5-16)26(28,29)30)40-20-9-10-21-17(12-20)13-34-37(21)19-8-11-22(38)36(3)14-19/h4-15,23-24H,1-3H3,(H,35,39)/t23-,24+/m0/s1
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n/an/a 50.1n/an/an/an/an/an/a



AstraZeneca AB

US Patent


Assay Description
A reporter cell line (ChagoK1 18:7:2 s4/GRE) was established by stable transfection of the human bronchogenic carcinoma celline, ChaGo K1 (ATCC: HTB ...

US Patent US10196374 (2019)


BindingDB Entry DOI: 10.7270/Q2377BTH
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))		BDBM332678
PNG
(US10196374, Example 6)
Show SMILES CC(C)[C@H](NC(=O)C(F)(F)F)[C@H](Oc1ccc2n(ncc2c1)-c1ccc(=O)n(C)c1)c1cccc(Cl)c1 |r|
Show InChI InChI=1S/C26H24ClF3N4O3/c1-15(2)23(32-25(36)26(28,29)30)24(16-5-4-6-18(27)11-16)37-20-8-9-21-17(12-20)13-31-34(21)19-7-10-22(35)33(3)14-19/h4-15,23-24H,1-3H3,(H,32,36)/t23-,24+/m0/s1
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n/an/a 50.1n/an/an/an/an/an/a



AstraZeneca AB

US Patent


Assay Description
A reporter cell line (ChagoK1 18:7:2 s4/GRE) was established by stable transfection of the human bronchogenic carcinoma celline, ChaGo K1 (ATCC: HTB ...

US Patent US10196374 (2019)


BindingDB Entry DOI: 10.7270/Q2377BTH
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))		BDBM332693
PNG
(US10196374, Example 21)
Show SMILES CC(C)[C@H](NC(=O)C(C)(F)F)[C@H](Oc1cc2cnn(-c3ccc(=O)n(C)c3)c2cc1Cl)c1ccccc1 |r|
Show InChI InChI=1S/C27H27ClF2N4O3/c1-16(2)24(32-26(36)27(3,29)30)25(17-8-6-5-7-9-17)37-22-12-18-14-31-34(21(18)13-20(22)28)19-10-11-23(35)33(4)15-19/h5-16,24-25H,1-4H3,(H,32,36)/t24-,25+/m0/s1
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n/an/a 50.1n/an/an/an/an/an/a



AstraZeneca AB

US Patent


Assay Description
A reporter cell line (ChagoK1 18:7:2 s4/GRE) was established by stable transfection of the human bronchogenic carcinoma celline, ChaGo K1 (ATCC: HTB ...

US Patent US10196374 (2019)


BindingDB Entry DOI: 10.7270/Q2377BTH
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))		BDBM332696
PNG
(US10196374, Example 22)
Show SMILES CC(C)[C@H](NC(=O)C(F)(F)F)[C@H](Oc1cc2cnn(-c3ccc(=O)n(C)c3)c2cc1Cl)c1ccccc1 |r|
Show InChI InChI=1S/C26H24ClF3N4O3/c1-15(2)23(32-25(36)26(28,29)30)24(16-7-5-4-6-8-16)37-21-11-17-13-31-34(20(17)12-19(21)27)18-9-10-22(35)33(3)14-18/h4-15,23-24H,1-3H3,(H,32,36)/t23-,24+/m0/s1
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n/an/a 50.1n/an/an/an/an/an/a



AstraZeneca AB

US Patent


Assay Description
A reporter cell line (ChagoK1 18:7:2 s4/GRE) was established by stable transfection of the human bronchogenic carcinoma celline, ChaGo K1 (ATCC: HTB ...

US Patent US10196374 (2019)


BindingDB Entry DOI: 10.7270/Q2377BTH
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))		BDBM332692
PNG
(US10196374, Example 20)
Show SMILES CC(C)[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2n(ncc2c1)-c1ccc(=O)n(C)c1)c1ccc(Cl)c(F)c1 |r|
Show InChI InChI=1S/C27H26ClF3N4O3/c1-15(2)24(33-26(37)27(3,30)31)25(16-5-8-20(28)21(29)12-16)38-19-7-9-22-17(11-19)13-32-35(22)18-6-10-23(36)34(4)14-18/h5-15,24-25H,1-4H3,(H,33,37)/t24-,25+/m0/s1
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AstraZeneca AB

US Patent


Assay Description
A reporter cell line (ChagoK1 18:7:2 s4/GRE) was established by stable transfection of the human bronchogenic carcinoma celline, ChaGo K1 (ATCC: HTB ...

US Patent US10196374 (2019)


BindingDB Entry DOI: 10.7270/Q2377BTH
More data for this
Ligand-Target Pair
Xanthine dehydrogenase/oxidase


(Bos taurus (Bovine))		BDBM50449133
PNG
(CHEMBL3127139)
Show SMILES c1ccc(cc1)-c1nn2c(nnc2s1)-c1cnccn1
Show InChI InChI=1S/C13H8N6S/c1-2-4-9(5-3-1)12-18-19-11(16-17-13(19)20-12)10-8-14-6-7-15-10/h1-8H
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n/an/a 79n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of bovine xanthine oxidase

Bioorg Med Chem Lett 24: 1315-21 (2014)


Article DOI: 10.1016/j.bmcl.2014.01.050
BindingDB Entry DOI: 10.7270/Q2V69M3N
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))		BDBM332679
PNG
(US10196374, Example 7)
Show SMILES CC(C)[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2n(ncc2c1)-c1ccc(=O)n(C)c1)c1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C27H27ClF2N4O3/c1-16(2)24(32-26(36)27(3,29)30)25(17-5-7-19(28)8-6-17)37-21-10-11-22-18(13-21)14-31-34(22)20-9-12-23(35)33(4)15-20/h5-16,24-25H,1-4H3,(H,32,36)/t24-,25+/m0/s1
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n/an/a 79.4n/an/an/an/an/an/a



AstraZeneca AB

US Patent


Assay Description
A reporter cell line (ChagoK1 18:7:2 s4/GRE) was established by stable transfection of the human bronchogenic carcinoma celline, ChaGo K1 (ATCC: HTB ...

US Patent US10196374 (2019)


BindingDB Entry DOI: 10.7270/Q2377BTH
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))		BDBM332684
PNG
(US10196374, Example 12)
Show SMILES CC(C)[C@H](NC(=O)C(C)(F)F)[C@H](Oc1cc2cnn(-c3ccc(=O)n(C)c3)c2cc1C)c1ccccc1 |r|
Show InChI InChI=1S/C28H30F2N4O3/c1-17(2)25(32-27(36)28(4,29)30)26(19-9-7-6-8-10-19)37-23-14-20-15-31-34(22(20)13-18(23)3)21-11-12-24(35)33(5)16-21/h6-17,25-26H,1-5H3,(H,32,36)/t25-,26+/m0/s1
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n/an/a 79.4n/an/an/an/an/an/a



AstraZeneca AB

US Patent


Assay Description
A reporter cell line (ChagoK1 18:7:2 s4/GRE) was established by stable transfection of the human bronchogenic carcinoma celline, ChaGo K1 (ATCC: HTB ...

US Patent US10196374 (2019)


BindingDB Entry DOI: 10.7270/Q2377BTH
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))		BDBM332682
PNG
(US10196374, Example 10)
Show SMILES CC(C)[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2n(ncc2c1)-c1ccc(=O)n(C)c1)c1ccc(cc1)C(F)(F)F |r|
Show InChI InChI=1S/C28H27F5N4O3/c1-16(2)24(35-26(39)27(3,29)30)25(17-5-7-19(8-6-17)28(31,32)33)40-21-10-11-22-18(13-21)14-34-37(22)20-9-12-23(38)36(4)15-20/h5-16,24-25H,1-4H3,(H,35,39)/t24-,25+/m0/s1
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n/an/a 100n/an/an/an/an/an/a



AstraZeneca AB

US Patent


Assay Description
A reporter cell line (ChagoK1 18:7:2 s4/GRE) was established by stable transfection of the human bronchogenic carcinoma celline, ChaGo K1 (ATCC: HTB ...

US Patent US10196374 (2019)


BindingDB Entry DOI: 10.7270/Q2377BTH
More data for this
Ligand-Target Pair
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