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Compile Data Set for Download or QSAR

Found 72 hits with Last Name = 'knecht' and Initial = 'w'   
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
Prothrombin


(Homo sapiens (Human))		BDBM50331670
PNG
(CHEMBL1289648)
Show SMILES Clc1ccc2CCNCCCNC[C@H](Cc3ccccc3)Nc3ncc(Cl)n(CC(=O)NCc2c1)c3=O |r|
Show InChI InChI=1S/C27H32Cl2N6O2/c28-22-8-7-20-9-12-30-10-4-11-31-16-23(13-19-5-2-1-3-6-19)34-26-27(37)35(24(29)17-33-26)18-25(36)32-15-21(20)14-22/h1-3,5-8,14,17,23,30-31H,4,9-13,15-16,18H2,(H,32,36)(H,33,34)/t23-/m0/s1
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 0.0900n/an/an/an/an/an/an/an/a



Université de Montréal

Curated by ChEMBL


Assay Description
Inhibition of factor 2a

Bioorg Med Chem Lett 20: 6925-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.141
BindingDB Entry DOI: 10.7270/Q237790B
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50331669
PNG
((6R,21AS)-17-CHLORO-6-CYCLOHEXYL-2,3,6,7,10,11,19,...)
Show SMILES Clc1ccc2OCC(=O)NCCC(=O)N[C@H](C3CCCCC3)C(=O)N3CCC[C@H]3C(=O)NCc2c1 |r|
Show InChI InChI=1S/C25H33ClN4O5/c26-18-8-9-20-17(13-18)14-28-24(33)19-7-4-12-30(19)25(34)23(16-5-2-1-3-6-16)29-21(31)10-11-27-22(32)15-35-20/h8-9,13,16,19,23H,1-7,10-12,14-15H2,(H,27,32)(H,28,33)(H,29,31)/t19-,23+/m0/s1
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 1.30n/an/an/an/an/an/an/an/a



Université de Montréal

Curated by ChEMBL


Assay Description
Inhibition of factor 2a

Bioorg Med Chem Lett 20: 6925-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.141
BindingDB Entry DOI: 10.7270/Q237790B
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Serine protease 1


(Homo sapiens (Human))		BDBM50092660
PNG
(4-Amino-benzamidine | 4-aminobenzamidine | CHEMBL1...)
Show SMILES NC(=N)c1ccc(N)cc1
Show InChI InChI=1S/C7H9N3/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H3,9,10)
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 8.90E+3n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant trypsin 1 using tosyl-GPR-pNA substrate by spectrophotometry

Bioorg Med Chem Lett 22: 4839-43 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.046
BindingDB Entry DOI: 10.7270/Q2QV3NKC
More data for this
Ligand-Target Pair
Trypsin-3


(Homo sapiens (Human))		BDBM50092660
PNG
(4-Amino-benzamidine | 4-aminobenzamidine | CHEMBL1...)
Show SMILES NC(=N)c1ccc(N)cc1
Show InChI InChI=1S/C7H9N3/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H3,9,10)
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 1.31E+4n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant trypsin 4 using tosyl-GPR-pNA substrate by spectrophotometry

Bioorg Med Chem Lett 22: 4839-43 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.046
BindingDB Entry DOI: 10.7270/Q2QV3NKC
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50092660
PNG
(4-Amino-benzamidine | 4-aminobenzamidine | CHEMBL1...)
Show SMILES NC(=N)c1ccc(N)cc1
Show InChI InChI=1S/C7H9N3/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H3,9,10)
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 9.50E+4n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human thrombin using tosyl-GPR-pNA substrate by spectrophotometry

Bioorg Med Chem Lett 22: 4839-43 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.046
BindingDB Entry DOI: 10.7270/Q2QV3NKC
More data for this
Ligand-Target Pair
Trypsin-3


(Homo sapiens (Human))		BDBM50387180
PNG
(CHEMBL2047998)
Show SMILES CCOC(=O)Cn1c2ccc(O)cc2s\c1=N\C(N)=N
Show InChI InChI=1S/C12H14N4O3S/c1-2-19-10(18)6-16-8-4-3-7(17)5-9(8)20-12(16)15-11(13)14/h3-5,17H,2,6H2,1H3,(H3,13,14)/b15-12+
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 1.68E+5n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant trypsin 4 using tosyl-GPR-pNA substrate by spectrophotometry

Bioorg Med Chem Lett 22: 4839-43 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.046
BindingDB Entry DOI: 10.7270/Q2QV3NKC
More data for this
Ligand-Target Pair
Serine protease 1


(Homo sapiens (Human))		BDBM50387180
PNG
(CHEMBL2047998)
Show SMILES CCOC(=O)Cn1c2ccc(O)cc2s\c1=N\C(N)=N
Show InChI InChI=1S/C12H14N4O3S/c1-2-19-10(18)6-16-8-4-3-7(17)5-9(8)20-12(16)15-11(13)14/h3-5,17H,2,6H2,1H3,(H3,13,14)/b15-12+
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 1.98E+5n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant trypsin 1 using tosyl-GPR-pNA substrate by spectrophotometry

Bioorg Med Chem Lett 22: 4839-43 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.046
BindingDB Entry DOI: 10.7270/Q2QV3NKC
More data for this
Ligand-Target Pair
Trypsin-3


(Homo sapiens (Human))		BDBM50387183
PNG
(CHEMBL2048000)
Show SMILES [#7]\[#6](-[#7])=[#7]\c1nc2cc(Cl)c(-[#8])cc2s1
Show InChI InChI=1S/C8H7ClN4OS/c9-3-1-4-6(2-5(3)14)15-8(12-4)13-7(10)11/h1-2,14H,(H4,10,11,12,13)
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 4.76E+5n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant trypsin 4 using tosyl-GPR-pNA substrate by spectrophotometry

Bioorg Med Chem Lett 22: 4839-43 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.046
BindingDB Entry DOI: 10.7270/Q2QV3NKC
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50387180
PNG
(CHEMBL2047998)
Show SMILES CCOC(=O)Cn1c2ccc(O)cc2s\c1=N\C(N)=N
Show InChI InChI=1S/C12H14N4O3S/c1-2-19-10(18)6-16-8-4-3-7(17)5-9(8)20-12(16)15-11(13)14/h3-5,17H,2,6H2,1H3,(H3,13,14)/b15-12+
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 4.81E+5n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human thrombin using tosyl-GPR-pNA substrate by spectrophotometry

Bioorg Med Chem Lett 22: 4839-43 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.046
BindingDB Entry DOI: 10.7270/Q2QV3NKC
More data for this
Ligand-Target Pair
Serine protease 1


(Homo sapiens (Human))		BDBM50387183
PNG
(CHEMBL2048000)
Show SMILES [#7]\[#6](-[#7])=[#7]\c1nc2cc(Cl)c(-[#8])cc2s1
Show InChI InChI=1S/C8H7ClN4OS/c9-3-1-4-6(2-5(3)14)15-8(12-4)13-7(10)11/h1-2,14H,(H4,10,11,12,13)
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 6.47E+5n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant trypsin 1 using tosyl-GPR-pNA substrate by spectrophotometry

Bioorg Med Chem Lett 22: 4839-43 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.046
BindingDB Entry DOI: 10.7270/Q2QV3NKC
More data for this
Ligand-Target Pair
Trypsin-3


(Homo sapiens (Human))		BDBM50387182
PNG
(CHEMBL2048003)
Show SMILES [#6]-c1cc(-[#8])cc2sc(\[#7]=[#6](/[#7])-[#7])nc12
Show InChI InChI=1S/C9H10N4OS/c1-4-2-5(14)3-6-7(4)12-9(15-6)13-8(10)11/h2-3,14H,1H3,(H4,10,11,12,13)
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 7.94E+5n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant trypsin 4 using tosyl-GPR-pNA substrate by spectrophotometry

Bioorg Med Chem Lett 22: 4839-43 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.046
BindingDB Entry DOI: 10.7270/Q2QV3NKC
More data for this
Ligand-Target Pair
Trypsin-3


(Homo sapiens (Human))		BDBM50387181
PNG
(CHEMBL2047999)
Show SMILES CCNC(=O)Cn1c2ccc(O)cc2s\c1=N\C(N)=N
Show InChI InChI=1S/C12H15N5O2S/c1-2-15-10(19)6-17-8-4-3-7(18)5-9(8)20-12(17)16-11(13)14/h3-5,18H,2,6H2,1H3,(H3,13,14)(H,15,19)/b16-12+
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 1.09E+6n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant trypsin 4 using tosyl-GPR-pNA substrate by spectrophotometry

Bioorg Med Chem Lett 22: 4839-43 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.046
BindingDB Entry DOI: 10.7270/Q2QV3NKC
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50387181
PNG
(CHEMBL2047999)
Show SMILES CCNC(=O)Cn1c2ccc(O)cc2s\c1=N\C(N)=N
Show InChI InChI=1S/C12H15N5O2S/c1-2-15-10(19)6-17-8-4-3-7(18)5-9(8)20-12(17)16-11(13)14/h3-5,18H,2,6H2,1H3,(H3,13,14)(H,15,19)/b16-12+
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 2.73E+6n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human thrombin using tosyl-GPR-pNA substrate by spectrophotometry

Bioorg Med Chem Lett 22: 4839-43 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.046
BindingDB Entry DOI: 10.7270/Q2QV3NKC
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))		BDBM50365495
PNG
(CHEMBL1957460)
Show SMILES Cc1nccc(-c2ccc(cc2)-c2nc3ccncc3c(O)c2C#N)c1Cl
Show InChI InChI=1S/C21H13ClN4O/c1-12-19(22)15(6-9-25-12)13-2-4-14(5-3-13)20-16(10-23)21(27)17-11-24-8-7-18(17)26-20/h2-9,11H,1H3,(H,26,27)
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n/an/a 1n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full length PDE10A using cAMP as substrate preincubated for 20 mins measured after 4 hrs

Bioorg Med Chem Lett 22: 1944-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.046
BindingDB Entry DOI: 10.7270/Q2KH0NTP
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))		BDBM50365480
PNG
(CHEMBL1957366)
Show SMILES Oc1c(C#N)c(nc2ccncc12)-c1ccc(cc1)-c1ccccc1OC(F)(F)F
Show InChI InChI=1S/C22H12F3N3O2/c23-22(24,25)30-19-4-2-1-3-15(19)13-5-7-14(8-6-13)20-16(11-26)21(29)17-12-27-10-9-18(17)28-20/h1-10,12H,(H,28,29)
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n/an/a 1n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full length PDE10A using cAMP as substrate preincubated for 20 mins measured after 4 hrs

Bioorg Med Chem Lett 22: 1944-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.046
BindingDB Entry DOI: 10.7270/Q2KH0NTP
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))		BDBM50365481
PNG
(CHEMBL1957367)
Show SMILES Oc1c(C#N)c(nc2ccncc12)-c1ccc(cc1)-c1ccccc1OCC#N
Show InChI InChI=1S/C23H14N4O2/c24-10-12-29-21-4-2-1-3-17(21)15-5-7-16(8-6-15)22-18(13-25)23(28)19-14-26-11-9-20(19)27-22/h1-9,11,14H,12H2,(H,27,28)
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n/an/a 2n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full length PDE10A using cAMP as substrate preincubated for 20 mins measured after 4 hrs

Bioorg Med Chem Lett 22: 1944-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.046
BindingDB Entry DOI: 10.7270/Q2KH0NTP
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))		BDBM50365484
PNG
(CHEMBL1955881)
Show SMILES Oc1c(C#N)c(nc2ccncc12)-c1ccc(cc1)-c1ccccc1C(F)(F)F
Show InChI InChI=1S/C22H12F3N3O/c23-22(24,25)18-4-2-1-3-15(18)13-5-7-14(8-6-13)20-16(11-26)21(29)17-12-27-10-9-19(17)28-20/h1-10,12H,(H,28,29)
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n/an/a 3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full length PDE10A using cAMP as substrate preincubated for 20 mins measured after 4 hrs

Bioorg Med Chem Lett 22: 1944-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.046
BindingDB Entry DOI: 10.7270/Q2KH0NTP
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))		BDBM50365487
PNG
(CHEMBL1957375)
Show SMILES CC(C)c1ccccc1-c1ccc(cc1)-c1nc2ccncc2c(O)c1C#N
Show InChI InChI=1S/C24H19N3O/c1-15(2)18-5-3-4-6-19(18)16-7-9-17(10-8-16)23-20(13-25)24(28)21-14-26-12-11-22(21)27-23/h3-12,14-15H,1-2H3,(H,27,28)
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n/an/a 3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full length PDE10A using cAMP as substrate preincubated for 20 mins measured after 4 hrs

Bioorg Med Chem Lett 22: 1944-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.046
BindingDB Entry DOI: 10.7270/Q2KH0NTP
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))		BDBM50365483
PNG
(CHEMBL1957369)
Show SMILES Oc1c(C#N)c(nc2ccncc12)-c1ccc(cc1)-c1ccccc1Cl
Show InChI InChI=1S/C21H12ClN3O/c22-18-4-2-1-3-15(18)13-5-7-14(8-6-13)20-16(11-23)21(26)17-12-24-10-9-19(17)25-20/h1-10,12H,(H,25,26)
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n/an/a 8n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full length PDE10A using cAMP as substrate preincubated for 20 mins measured after 4 hrs

Bioorg Med Chem Lett 22: 1944-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.046
BindingDB Entry DOI: 10.7270/Q2KH0NTP
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))		BDBM50209531
PNG
((R)-2-[3-cyano-2-(2'-ethoxy-biphenyl-4-yl)-6-fluor...)
Show SMILES CCOc1ccccc1-c1ccc(cc1)-c1nc2ccc(F)cc2c(N[C@H](C)C(O)=O)c1C#N
Show InChI InChI=1S/C27H22FN3O3/c1-3-34-24-7-5-4-6-20(24)17-8-10-18(11-9-17)25-22(15-29)26(30-16(2)27(32)33)21-14-19(28)12-13-23(21)31-25/h4-14,16H,3H2,1-2H3,(H,30,31)(H,32,33)/t16-/m1/s1
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n/an/a 8n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full length PDE10A using cAMP as substrate preincubated for 20 mins measured after 4 hrs

Bioorg Med Chem Lett 22: 1944-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.046
BindingDB Entry DOI: 10.7270/Q2KH0NTP
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))		BDBM50365486
PNG
(CHEMBL1957374)
Show SMILES CCc1ccccc1-c1ccc(cc1)-c1nc2ccncc2c(O)c1C#N
Show InChI InChI=1S/C23H17N3O/c1-2-15-5-3-4-6-18(15)16-7-9-17(10-8-16)22-19(13-24)23(27)20-14-25-12-11-21(20)26-22/h3-12,14H,2H2,1H3,(H,26,27)
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n/an/a 9n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full length PDE10A using cAMP as substrate preincubated for 20 mins measured after 4 hrs

Bioorg Med Chem Lett 22: 1944-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.046
BindingDB Entry DOI: 10.7270/Q2KH0NTP
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))		BDBM50365476
PNG
(CHEMBL1957361)
Show SMILES CCOc1ccccc1-c1ccc(cc1)-c1nc2ccncc2c(O)c1C#N
Show InChI InChI=1S/C23H17N3O2/c1-2-28-21-6-4-3-5-17(21)15-7-9-16(10-8-15)22-18(13-24)23(27)19-14-25-12-11-20(19)26-22/h3-12,14H,2H2,1H3,(H,26,27)
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n/an/a 12n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full length PDE10A using cAMP as substrate preincubated for 20 mins measured after 4 hrs

Bioorg Med Chem Lett 22: 1944-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.046
BindingDB Entry DOI: 10.7270/Q2KH0NTP
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))		BDBM50365500
PNG
(CHEMBL1957462)
Show SMILES Cc1nn(C)c(C)c1-c1ccc(cc1)-c1nc2ccncc2c(O)c1C#N
Show InChI InChI=1S/C21H17N5O/c1-12-19(13(2)26(3)25-12)14-4-6-15(7-5-14)20-16(10-22)21(27)17-11-23-9-8-18(17)24-20/h4-9,11H,1-3H3,(H,24,27)
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n/an/a 13n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full length PDE10A using cAMP as substrate preincubated for 20 mins measured after 4 hrs

Bioorg Med Chem Lett 22: 1944-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.046
BindingDB Entry DOI: 10.7270/Q2KH0NTP
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))		BDBM50365479
PNG
(CHEMBL1957364)
Show SMILES COc1ccccc1-c1ccc(cc1)-c1nc2ccncc2c(O)c1C#N
Show InChI InChI=1S/C22H15N3O2/c1-27-20-5-3-2-4-16(20)14-6-8-15(9-7-14)21-17(12-23)22(26)18-13-24-11-10-19(18)25-21/h2-11,13H,1H3,(H,25,26)
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n/an/a 13n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full length PDE10A using cAMP as substrate preincubated for 20 mins measured after 4 hrs

Bioorg Med Chem Lett 22: 1944-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.046
BindingDB Entry DOI: 10.7270/Q2KH0NTP
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))		BDBM50365485
PNG
(CHEMBL1957373)
Show SMILES Oc1c(C#N)c(nc2ccncc12)-c1ccc(cc1)-c1ccccc1C#N
Show InChI InChI=1S/C22H12N4O/c23-11-16-3-1-2-4-17(16)14-5-7-15(8-6-14)21-18(12-24)22(27)19-13-25-10-9-20(19)26-21/h1-10,13H,(H,26,27)
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n/an/a 21n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full length PDE10A using cAMP as substrate preincubated for 20 mins measured after 4 hrs

Bioorg Med Chem Lett 22: 1944-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.046
BindingDB Entry DOI: 10.7270/Q2KH0NTP
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))		BDBM50365482
PNG
(CHEMBL1957368)
Show SMILES Oc1c(C#N)c(nc2ccncc12)-c1ccc(cc1)-c1ccccc1F
Show InChI InChI=1S/C21H12FN3O/c22-18-4-2-1-3-15(18)13-5-7-14(8-6-13)20-16(11-23)21(26)17-12-24-10-9-19(17)25-20/h1-10,12H,(H,25,26)
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n/an/a 22n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full length PDE10A using cAMP as substrate preincubated for 20 mins measured after 4 hrs

Bioorg Med Chem Lett 22: 1944-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.046
BindingDB Entry DOI: 10.7270/Q2KH0NTP
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))		BDBM50365494
PNG
(CHEMBL1957381)
Show SMILES Cc1cc(ccn1)-c1ccc(cc1)-c1nc2ccncc2c(O)c1C#N
Show InChI InChI=1S/C21H14N4O/c1-13-10-16(6-9-24-13)14-2-4-15(5-3-14)20-17(11-22)21(26)18-12-23-8-7-19(18)25-20/h2-10,12H,1H3,(H,25,26)
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n/an/a 27n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full length PDE10A using cAMP as substrate preincubated for 20 mins measured after 4 hrs

Bioorg Med Chem Lett 22: 1944-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.046
BindingDB Entry DOI: 10.7270/Q2KH0NTP
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))		BDBM50365496
PNG
(CHEMBL1957370)
Show SMILES Oc1c(C#N)c(nc2ccncc12)-c1ccc(cc1)-c1ccncc1Cl
Show InChI InChI=1S/C20H11ClN4O/c21-17-11-24-7-5-14(17)12-1-3-13(4-2-12)19-15(9-22)20(26)16-10-23-8-6-18(16)25-19/h1-8,10-11H,(H,25,26)
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n/an/a 31n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full length PDE10A using cAMP as substrate preincubated for 20 mins measured after 4 hrs

Bioorg Med Chem Lett 22: 1944-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.046
BindingDB Entry DOI: 10.7270/Q2KH0NTP
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))		BDBM31589
PNG
(triaryl imidazole, 1)
Show SMILES COc1ccc(cc1)-c1nc([nH]c1-c1ccc(OC)cc1)-c1cccs1
Show InChI InChI=1S/C21H18N2O2S/c1-24-16-9-5-14(6-10-16)19-20(15-7-11-17(25-2)12-8-15)23-21(22-19)18-4-3-13-26-18/h3-13H,1-2H3,(H,22,23)
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n/an/a 35n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full length PDE10A using cAMP as substrate preincubated for 20 mins measured after 4 hrs

Bioorg Med Chem Lett 22: 1944-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.046
BindingDB Entry DOI: 10.7270/Q2KH0NTP
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))		BDBM14754
PNG
(1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-isoq...)
Show SMILES COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC
Show InChI InChI=1S/C20H21NO4/c1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16/h5-8,10-12H,9H2,1-4H3
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n/an/a 36n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full length PDE10A using cAMP as substrate preincubated for 20 mins measured after 4 hrs

Bioorg Med Chem Lett 22: 1944-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.046
BindingDB Entry DOI: 10.7270/Q2KH0NTP
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))		BDBM50365492
PNG
(CHEMBL1957379)
Show SMILES Oc1c(C#N)c(nc2ccncc12)-c1ccc(cc1)-c1ccncc1
Show InChI InChI=1S/C20H12N4O/c21-11-16-19(24-18-7-10-23-12-17(18)20(16)25)15-3-1-13(2-4-15)14-5-8-22-9-6-14/h1-10,12H,(H,24,25)
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n/an/a 52n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full length PDE10A using cAMP as substrate preincubated for 20 mins measured after 4 hrs

Bioorg Med Chem Lett 22: 1944-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.046
BindingDB Entry DOI: 10.7270/Q2KH0NTP
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))		BDBM50365478
PNG
(CHEMBL1957363)
Show SMILES Oc1ccccc1-c1ccc(cc1)-c1nc2ccncc2c(O)c1C#N
Show InChI InChI=1S/C21H13N3O2/c22-11-16-20(24-18-9-10-23-12-17(18)21(16)26)14-7-5-13(6-8-14)15-3-1-2-4-19(15)25/h1-10,12,25H,(H,24,26)
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n/an/a 65n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full length PDE10A using cAMP as substrate preincubated for 20 mins measured after 4 hrs

Bioorg Med Chem Lett 22: 1944-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.046
BindingDB Entry DOI: 10.7270/Q2KH0NTP
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))		BDBM50365490
PNG
(CHEMBL1957377)
Show SMILES Oc1c(C#N)c(nc2ccncc12)-c1ccc(cc1)-c1ccccc1CN1CCOCC1
Show InChI InChI=1S/C26H22N4O2/c27-15-22-25(29-24-9-10-28-16-23(24)26(22)31)19-7-5-18(6-8-19)21-4-2-1-3-20(21)17-30-11-13-32-14-12-30/h1-10,16H,11-14,17H2,(H,29,31)
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n/an/a 67n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full length PDE10A using cAMP as substrate preincubated for 20 mins measured after 4 hrs

Bioorg Med Chem Lett 22: 1944-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.046
BindingDB Entry DOI: 10.7270/Q2KH0NTP
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))		BDBM50365493
PNG
(CHEMBL1957380)
Show SMILES Oc1c(C#N)c(nc2ccncc12)-c1ccc(cc1)-c1cccnc1
Show InChI InChI=1S/C20H12N4O/c21-10-16-19(24-18-7-9-23-12-17(18)20(16)25)14-5-3-13(4-6-14)15-2-1-8-22-11-15/h1-9,11-12H,(H,24,25)
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n/an/a 97n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full length PDE10A using cAMP as substrate preincubated for 20 mins measured after 4 hrs

Bioorg Med Chem Lett 22: 1944-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.046
BindingDB Entry DOI: 10.7270/Q2KH0NTP
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))		BDBM50365488
PNG
(CHEMBL1957365)
Show SMILES OCc1ccccc1-c1ccc(cc1)-c1nc2ccncc2c(O)c1C#N
Show InChI InChI=1S/C22H15N3O2/c23-11-18-21(25-20-9-10-24-12-19(20)22(18)27)15-7-5-14(6-8-15)17-4-2-1-3-16(17)13-26/h1-10,12,26H,13H2,(H,25,27)
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n/an/a 108n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full length PDE10A using cAMP as substrate preincubated for 20 mins measured after 4 hrs

Bioorg Med Chem Lett 22: 1944-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.046
BindingDB Entry DOI: 10.7270/Q2KH0NTP
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))		BDBM50365489
PNG
(CHEMBL1957376)
Show SMILES CN(C)Cc1ccccc1-c1ccc(cc1)-c1nc2ccncc2c(O)c1C#N
Show InChI InChI=1S/C24H20N4O/c1-28(2)15-18-5-3-4-6-19(18)16-7-9-17(10-8-16)23-20(13-25)24(29)21-14-26-12-11-22(21)27-23/h3-12,14H,15H2,1-2H3,(H,27,29)
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n/an/a 144n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full length PDE10A using cAMP as substrate preincubated for 20 mins measured after 4 hrs

Bioorg Med Chem Lett 22: 1944-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.046
BindingDB Entry DOI: 10.7270/Q2KH0NTP
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase (quinone), mitochondrial


(Homo sapiens (Human))		BDBM50365480
PNG
(CHEMBL1957366)
Show SMILES Oc1c(C#N)c(nc2ccncc12)-c1ccc(cc1)-c1ccccc1OC(F)(F)F
Show InChI InChI=1S/C22H12F3N3O2/c23-22(24,25)30-19-4-2-1-3-15(19)13-5-7-14(8-6-13)20-16(11-26)21(29)17-12-27-10-9-18(17)28-20/h1-10,12H,(H,28,29)
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n/an/a 200n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DHODH transmembrane domain using 2,6-dichloroindophenol sodium, L-Dihydroorotic acid, and decylubiquinone as substrat...

Bioorg Med Chem Lett 22: 1944-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.046
BindingDB Entry DOI: 10.7270/Q2KH0NTP
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))		BDBM50365477
PNG
(CHEMBL1957362)
Show SMILES CCOc1ccccc1-c1ccc(cc1)-c1nc2ccncc2c(OC)c1C#N
Show InChI InChI=1S/C24H19N3O2/c1-3-29-22-7-5-4-6-18(22)16-8-10-17(11-9-16)23-19(14-25)24(28-2)20-15-26-13-12-21(20)27-23/h4-13,15H,3H2,1-2H3
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n/an/a 315n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full length PDE10A using cAMP as substrate preincubated for 20 mins measured after 4 hrs

Bioorg Med Chem Lett 22: 1944-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.046
BindingDB Entry DOI: 10.7270/Q2KH0NTP
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))		BDBM50365491
PNG
(CHEMBL1957378)
Show SMILES Cc1c(O)c2cnccc2nc1-c1ccc(cc1)-c1ccccc1OCC#N
Show InChI InChI=1S/C23H17N3O2/c1-15-22(26-20-10-12-25-14-19(20)23(15)27)17-8-6-16(7-9-17)18-4-2-3-5-21(18)28-13-11-24/h2-10,12,14H,13H2,1H3,(H,26,27)
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n/an/a 456n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full length PDE10A using cAMP as substrate preincubated for 20 mins measured after 4 hrs

Bioorg Med Chem Lett 22: 1944-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.046
BindingDB Entry DOI: 10.7270/Q2KH0NTP
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))		BDBM50365475
PNG
(CHEMBL1957360)
Show SMILES CCOc1ccccc1-c1ccc(cc1)-c1cc(O)c2cnccc2n1
Show InChI InChI=1S/C22H18N2O2/c1-2-26-22-6-4-3-5-17(22)15-7-9-16(10-8-15)20-13-21(25)18-14-23-12-11-19(18)24-20/h3-14H,2H2,1H3,(H,24,25)
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n/an/a 561n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full length PDE10A using cAMP as substrate preincubated for 20 mins measured after 4 hrs

Bioorg Med Chem Lett 22: 1944-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.046
BindingDB Entry DOI: 10.7270/Q2KH0NTP
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))		BDBM50365499
PNG
(CHEMBL1957461)
Show SMILES Cn1cc(cn1)-c1ccc(cc1)-c1nc2ccncc2c(O)c1C#N
Show InChI InChI=1S/C19H13N5O/c1-24-11-14(9-22-24)12-2-4-13(5-3-12)18-15(8-20)19(25)16-10-21-7-6-17(16)23-18/h2-7,9-11H,1H3,(H,23,25)
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n/an/a 608n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full length PDE10A using cAMP as substrate preincubated for 20 mins measured after 4 hrs

Bioorg Med Chem Lett 22: 1944-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.046
BindingDB Entry DOI: 10.7270/Q2KH0NTP
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))		BDBM50365497
PNG
(CHEMBL1957372)
Show SMILES Oc1c(C#N)c(nc2ccncc12)-c1ccc(cc1)-c1cncnc1
Show InChI InChI=1S/C19H11N5O/c20-7-15-18(24-17-5-6-21-10-16(17)19(15)25)13-3-1-12(2-4-13)14-8-22-11-23-9-14/h1-6,8-11H,(H,24,25)
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n/an/a 746n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full length PDE10A using cAMP as substrate preincubated for 20 mins measured after 4 hrs

Bioorg Med Chem Lett 22: 1944-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.046
BindingDB Entry DOI: 10.7270/Q2KH0NTP
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase (quinone), mitochondrial


(Homo sapiens (Human))		BDBM50365500
PNG
(CHEMBL1957462)
Show SMILES Cc1nn(C)c(C)c1-c1ccc(cc1)-c1nc2ccncc2c(O)c1C#N
Show InChI InChI=1S/C21H17N5O/c1-12-19(13(2)26(3)25-12)14-4-6-15(7-5-14)20-16(10-22)21(27)17-11-23-9-8-18(17)24-20/h4-9,11H,1-3H3,(H,24,27)
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n/an/a 1.10E+3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DHODH transmembrane domain using 2,6-dichloroindophenol sodium, L-Dihydroorotic acid, and decylubiquinone as substrat...

Bioorg Med Chem Lett 22: 1944-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.046
BindingDB Entry DOI: 10.7270/Q2KH0NTP
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase (quinone), mitochondrial


(Homo sapiens (Human))		BDBM50365495
PNG
(CHEMBL1957460)
Show SMILES Cc1nccc(-c2ccc(cc2)-c2nc3ccncc3c(O)c2C#N)c1Cl
Show InChI InChI=1S/C21H13ClN4O/c1-12-19(22)15(6-9-25-12)13-2-4-14(5-3-13)20-16(10-23)21(27)17-11-24-8-7-18(17)26-20/h2-9,11H,1H3,(H,26,27)
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n/an/a 1.30E+3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DHODH transmembrane domain using 2,6-dichloroindophenol sodium, L-Dihydroorotic acid, and decylubiquinone as substrat...

Bioorg Med Chem Lett 22: 1944-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.046
BindingDB Entry DOI: 10.7270/Q2KH0NTP
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50118723
PNG
(CHEMBL342672 | CYCLOTHEONAMIDE A | N-[14-Benzyl-18...)
Show SMILES [#7]\[#6](-[#7])=[#7]\[#6]-[#6]-[#6]-[#6@@H]-1-[#7]-[#6](=O)-[#6@@H]-2-[#6]-[#6]-[#6]-[#7]-2-[#6](=O)-[#6@H](-[#6]-[#7]-[#6](=O)\[#6]=[#6]\[#6@H](-[#6]-c2ccc(-[#8])cc2)-[#7]-[#6](=O)-[#6@@H](-[#6]-c2ccccc2)-[#7]-[#6](=O)-[#6]-1=O)-[#7]-[#6]=O |r,t:24|
Show InChI InChI=1S/C36H45N9O8/c37-36(38)39-16-4-8-26-31(49)34(52)44-27(19-22-6-2-1-3-7-22)32(50)42-24(18-23-10-13-25(47)14-11-23)12-15-30(48)40-20-28(41-21-46)35(53)45-17-5-9-29(45)33(51)43-26/h1-3,6-7,10-15,21,24,26-29,47H,4-5,8-9,16-20H2,(H,40,48)(H,41,46)(H,42,50)(H,43,51)(H,44,52)(H4,37,38,39)/b15-12+/t24-,26+,27-,28+,29+/m1/s1
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n/an/a 1.50E+3n/an/an/an/an/an/a



Université de Montréal

Curated by ChEMBL


Assay Description
Inhibition of factor 2a

Bioorg Med Chem Lett 20: 6925-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.141
BindingDB Entry DOI: 10.7270/Q237790B
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))		BDBM50365474
PNG
(CHEMBL1957359)
Show SMILES CCOc1ccccc1-c1ccc(cc1)-c1nc2ccncc2c(=O)[nH]1
Show InChI InChI=1S/C21H17N3O2/c1-2-26-19-6-4-3-5-16(19)14-7-9-15(10-8-14)20-23-18-11-12-22-13-17(18)21(25)24-20/h3-13H,2H2,1H3,(H,23,24,25)
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n/an/a 1.72E+3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full length PDE10A using cAMP as substrate preincubated for 20 mins measured after 4 hrs

Bioorg Med Chem Lett 22: 1944-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.046
BindingDB Entry DOI: 10.7270/Q2KH0NTP
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))		BDBM50365498
PNG
(CHEMBL1957371)
Show SMILES Oc1c(C#N)c(nc2ccncc12)-c1ccc(cc1)-c1cn[nH]c1
Show InChI InChI=1S/C18H11N5O/c19-7-14-17(23-16-5-6-20-10-15(16)18(14)24)12-3-1-11(2-4-12)13-8-21-22-9-13/h1-6,8-10H,(H,21,22)(H,23,24)
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n/an/a 1.77E+3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full length PDE10A using cAMP as substrate preincubated for 20 mins measured after 4 hrs

Bioorg Med Chem Lett 22: 1944-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.046
BindingDB Entry DOI: 10.7270/Q2KH0NTP
More data for this
Ligand-Target Pair
cGMP-dependent 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))		BDBM50365480
PNG
(CHEMBL1957366)
Show SMILES Oc1c(C#N)c(nc2ccncc12)-c1ccc(cc1)-c1ccccc1OC(F)(F)F
Show InChI InChI=1S/C22H12F3N3O2/c23-22(24,25)30-19-4-2-1-3-15(19)13-5-7-14(8-6-13)20-16(11-26)21(29)17-12-27-10-9-18(17)28-20/h1-10,12H,(H,28,29)
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n/an/a 2.10E+3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full length PDE2A3 using cAMP as substrate preincubated for 20 mins measured after 4 hrs

Bioorg Med Chem Lett 22: 1944-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.046
BindingDB Entry DOI: 10.7270/Q2KH0NTP
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50301574
PNG
(CHEMBL568990 | Chlorodysinosin A)
Show SMILES [#6]-[#8]-[#6@H](-[#6]-[#8]S([#8-])(=O)=O)-[#6](=O)-[#7]-[#6@H](-[#6@H](Cl)-[#6](-[#6])-[#6])-[#6](=O)-[#7]-1-[#6@H]-2-[#6]-[#6@H](-[#8])-[#6@@H](-[#8])-[#6]-[#6@H]-2-[#6]-[#6@H]-1-[#6](=O)-[#7]-[#6]-[#6]-[#6]-1=[#6]-[#6]\[#7+](-[#6]-1)=[#6](\[#7])-[#7] |r,t:38|
Show InChI InChI=1S/C26H43ClN6O10S/c1-13(2)21(27)22(31-24(37)20(42-3)12-43-44(39,40)41)25(38)33-16-10-19(35)18(34)9-15(16)8-17(33)23(36)30-6-4-14-5-7-32(11-14)26(28)29/h5,13,15-22,34-35H,4,6-12H2,1-3H3,(H6,28,29,30,31,36,37,39,40,41)/t15-,16+,17+,18+,19+,20-,21-,22-/m1/s1
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n/an/a 5.70E+3n/an/an/an/an/an/a



Université de Montréal

Curated by ChEMBL


Assay Description
Inhibition of factor 2a

Bioorg Med Chem Lett 20: 6925-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.141
BindingDB Entry DOI: 10.7270/Q237790B
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase (quinone), mitochondrial


(Homo sapiens (Human))		BDBM50365493
PNG
(CHEMBL1957380)
Show SMILES Oc1c(C#N)c(nc2ccncc12)-c1ccc(cc1)-c1cccnc1
Show InChI InChI=1S/C20H12N4O/c21-10-16-19(24-18-7-9-23-12-17(18)20(16)25)14-5-3-13(4-6-14)15-2-1-8-22-11-15/h1-9,11-12H,(H,24,25)
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n/an/a 5.70E+3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DHODH transmembrane domain using 2,6-dichloroindophenol sodium, L-Dihydroorotic acid, and decylubiquinone as substrat...

Bioorg Med Chem Lett 22: 1944-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.046
BindingDB Entry DOI: 10.7270/Q2KH0NTP
More data for this
Ligand-Target Pair
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