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Compile Data Set for Download or QSAR

Found 18 hits with Last Name = 'liu' and Initial = 'yh'   
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
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM11639
PNG
(4-[5-(4-methylphenyl)-3-(trifluoromethyl)-1H-pyraz...)
Show SMILES Cc1ccc(cc1)-c1cc(nn1-c1ccc(cc1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C17H14F3N3O2S/c1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)22-23(15)13-6-8-14(9-7-13)26(21,24)25/h2-10H,1H3,(H2,21,24,25)
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n/an/a 19n/an/an/an/an/an/a



Hunan University of Chinese Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 using fluorometric substrate after 15 mins


Bioorg Med Chem Lett 25: 1986-9 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.017
BindingDB Entry DOI: 10.7270/Q27946CT
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM11639
PNG
(4-[5-(4-methylphenyl)-3-(trifluoromethyl)-1H-pyraz...)
Show SMILES Cc1ccc(cc1)-c1cc(nn1-c1ccc(cc1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C17H14F3N3O2S/c1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)22-23(15)13-6-8-14(9-7-13)26(21,24)25/h2-10H,1H3,(H2,21,24,25)
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n/an/a 19n/an/an/an/an/an/a



Hunan University of Chinese Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX-2 using arachidonic acid after 15 mins by fluorescence based assay


Bioorg Med Chem Lett 25: 4082-4 (2015)


Article DOI: 10.1016/j.bmcl.2015.08.034
BindingDB Entry DOI: 10.7270/Q25X2BR7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prostaglandin G/H synthase 1


(Ovis aries (Sheep))
BDBM50067478
PNG
(CHEMBL3400659)
Show SMILES [H][C@]12[C@]3([H])C=C(CO)C[C@]4(O)C(=O)C(C)=C[C@@]4([H])[C@@]3(O)[C@H](C)[C@@H](OC(=O)c3ccccc3)[C@@]1(OC(=O)C(C)CC)C2(C)C |r,c:14,t:4|
Show InChI InChI=1S/C32H40O8/c1-7-17(2)27(35)40-32-24(29(32,5)6)22-14-20(16-33)15-30(37)23(13-18(3)25(30)34)31(22,38)19(4)26(32)39-28(36)21-11-9-8-10-12-21/h8-14,17,19,22-24,26,33,37-38H,7,15-16H2,1-6H3/t17?,19-,22+,23-,24-,26-,30-,31-,32-/m1/s1
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n/an/a 140n/an/an/an/an/an/a



Hunan University of Chinese Medicine

Curated by ChEMBL


Assay Description
Inhibition of ovine COX1 using fluorometric substrate after 15 mins


Bioorg Med Chem Lett 25: 1986-9 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.017
BindingDB Entry DOI: 10.7270/Q27946CT
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50067478
PNG
(CHEMBL3400659)
Show SMILES [H][C@]12[C@]3([H])C=C(CO)C[C@]4(O)C(=O)C(C)=C[C@@]4([H])[C@@]3(O)[C@H](C)[C@@H](OC(=O)c3ccccc3)[C@@]1(OC(=O)C(C)CC)C2(C)C |r,c:14,t:4|
Show InChI InChI=1S/C32H40O8/c1-7-17(2)27(35)40-32-24(29(32,5)6)22-14-20(16-33)15-30(37)23(13-18(3)25(30)34)31(22,38)19(4)26(32)39-28(36)21-11-9-8-10-12-21/h8-14,17,19,22-24,26,33,37-38H,7,15-16H2,1-6H3/t17?,19-,22+,23-,24-,26-,30-,31-,32-/m1/s1
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n/an/a 8.50E+3n/an/an/an/an/an/a



Hunan University of Chinese Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 using fluorometric substrate after 15 mins


Bioorg Med Chem Lett 25: 1986-9 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.017
BindingDB Entry DOI: 10.7270/Q27946CT
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50067481
PNG
(CHEMBL3400661)
Show SMILES [H][C@]12[C@]3([H])C=C(CO)C[C@@]4([H])C(=O)C(C)=C[C@@]4([H])[C@@]3(O)[C@H](C)[C@@H](O)[C@@]1(OC(=O)C(C)CC)C2(C)C |r,c:14,t:4|
Show InChI InChI=1S/C25H36O6/c1-7-12(2)22(29)31-25-20(23(25,5)6)18-10-15(11-26)9-16-17(8-13(3)19(16)27)24(18,30)14(4)21(25)28/h8,10,12,14,16-18,20-21,26,28,30H,7,9,11H2,1-6H3/t12?,14-,16-,17-,18+,20-,21-,24+,25-/m1/s1
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n/an/a>5.00E+4n/an/an/an/an/an/a



Hunan University of Chinese Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 using fluorometric substrate after 15 mins


Bioorg Med Chem Lett 25: 1986-9 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.017
BindingDB Entry DOI: 10.7270/Q27946CT
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Ovis aries (Sheep))
BDBM50067483
PNG
(CHEMBL2375787)
Show SMILES [H][C@]12[C@]3([H])C=C(CO)C[C@]4(O)C(=O)C(C)=C[C@@]4([H])[C@@]3(O)[C@H](C)[C@@H](OC(=O)C(\C)=C\C)[C@@]1(OC(=O)C(C)C)C2(C)C |r,c:14,t:4|
Show InChI InChI=1S/C29H40O8/c1-9-15(4)25(33)36-23-17(6)28(35)19(21-26(7,8)29(21,23)37-24(32)14(2)3)11-18(13-30)12-27(34)20(28)10-16(5)22(27)31/h9-11,14,17,19-21,23,30,34-35H,12-13H2,1-8H3/b15-9+/t17-,19+,20-,21-,23-,27-,28-,29-/m1/s1
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n/an/a>5.00E+4n/an/an/an/an/an/a



Hunan University of Chinese Medicine

Curated by ChEMBL


Assay Description
Inhibition of ovine COX1 using fluorometric substrate after 15 mins


Bioorg Med Chem Lett 25: 1986-9 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.017
BindingDB Entry DOI: 10.7270/Q27946CT
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50067483
PNG
(CHEMBL2375787)
Show SMILES [H][C@]12[C@]3([H])C=C(CO)C[C@]4(O)C(=O)C(C)=C[C@@]4([H])[C@@]3(O)[C@H](C)[C@@H](OC(=O)C(\C)=C\C)[C@@]1(OC(=O)C(C)C)C2(C)C |r,c:14,t:4|
Show InChI InChI=1S/C29H40O8/c1-9-15(4)25(33)36-23-17(6)28(35)19(21-26(7,8)29(21,23)37-24(32)14(2)3)11-18(13-30)12-27(34)20(28)10-16(5)22(27)31/h9-11,14,17,19-21,23,30,34-35H,12-13H2,1-8H3/b15-9+/t17-,19+,20-,21-,23-,27-,28-,29-/m1/s1
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n/an/a>5.00E+4n/an/an/an/an/an/a



Hunan University of Chinese Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 using fluorometric substrate after 15 mins


Bioorg Med Chem Lett 25: 1986-9 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.017
BindingDB Entry DOI: 10.7270/Q27946CT
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Ovis aries (Sheep))
BDBM50067486
PNG
(CHEMBL2375786)
Show SMILES [H][C@]12[C@]3([H])C=C(CO)C[C@]4(O)C(=O)C(C)=C[C@@]4([H])[C@@]3(O)[C@H](C)[C@@H](OC(=O)C(\C)=C\C)[C@@]1(OC(=O)C(C)CC)C2(C)C |r,c:14,t:4|
Show InChI InChI=1S/C30H42O8/c1-9-15(3)25(33)37-24-18(6)29(36)20(22-27(7,8)30(22,24)38-26(34)16(4)10-2)12-19(14-31)13-28(35)21(29)11-17(5)23(28)32/h9,11-12,16,18,20-22,24,31,35-36H,10,13-14H2,1-8H3/b15-9+/t16?,18-,20+,21-,22-,24-,28-,29-,30-/m1/s1
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n/an/a>5.00E+4n/an/an/an/an/an/a



Hunan University of Chinese Medicine

Curated by ChEMBL


Assay Description
Inhibition of ovine COX1 using fluorometric substrate after 15 mins


Bioorg Med Chem Lett 25: 1986-9 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.017
BindingDB Entry DOI: 10.7270/Q27946CT
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50067486
PNG
(CHEMBL2375786)
Show SMILES [H][C@]12[C@]3([H])C=C(CO)C[C@]4(O)C(=O)C(C)=C[C@@]4([H])[C@@]3(O)[C@H](C)[C@@H](OC(=O)C(\C)=C\C)[C@@]1(OC(=O)C(C)CC)C2(C)C |r,c:14,t:4|
Show InChI InChI=1S/C30H42O8/c1-9-15(3)25(33)37-24-18(6)29(36)20(22-27(7,8)30(22,24)38-26(34)16(4)10-2)12-19(14-31)13-28(35)21(29)11-17(5)23(28)32/h9,11-12,16,18,20-22,24,31,35-36H,10,13-14H2,1-8H3/b15-9+/t16?,18-,20+,21-,22-,24-,28-,29-,30-/m1/s1
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n/an/a>5.00E+4n/an/an/an/an/an/a



Hunan University of Chinese Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 using fluorometric substrate after 15 mins


Bioorg Med Chem Lett 25: 1986-9 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.017
BindingDB Entry DOI: 10.7270/Q27946CT
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Ovis aries (Sheep))
BDBM50067490
PNG
(CHEMBL3400662)
Show SMILES [H][C@]12[C@]3([H])C(=O)C(CO)=C[C@]4(O)C(=O)C(C)=C[C@@]4([H])[C@@]3(O)[C@H](C)[C@@H](OC(C)=O)[C@@]1(OC(=O)C(C)CC)C2(C)C |r,c:8,15|
Show InChI InChI=1S/C27H36O9/c1-8-12(2)23(32)36-27-20(24(27,6)7)18-19(30)16(11-28)10-25(33)17(9-13(3)21(25)31)26(18,34)14(4)22(27)35-15(5)29/h9-10,12,14,17-18,20,22,28,33-34H,8,11H2,1-7H3/t12?,14-,17-,18+,20?,22-,25-,26+,27-/m1/s1
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n/an/a>5.00E+4n/an/an/an/an/an/a



Hunan University of Chinese Medicine

Curated by ChEMBL


Assay Description
Inhibition of ovine COX1 using fluorometric substrate after 15 mins


Bioorg Med Chem Lett 25: 1986-9 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.017
BindingDB Entry DOI: 10.7270/Q27946CT
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50067490
PNG
(CHEMBL3400662)
Show SMILES [H][C@]12[C@]3([H])C(=O)C(CO)=C[C@]4(O)C(=O)C(C)=C[C@@]4([H])[C@@]3(O)[C@H](C)[C@@H](OC(C)=O)[C@@]1(OC(=O)C(C)CC)C2(C)C |r,c:8,15|
Show InChI InChI=1S/C27H36O9/c1-8-12(2)23(32)36-27-20(24(27,6)7)18-19(30)16(11-28)10-25(33)17(9-13(3)21(25)31)26(18,34)14(4)22(27)35-15(5)29/h9-10,12,14,17-18,20,22,28,33-34H,8,11H2,1-7H3/t12?,14-,17-,18+,20?,22-,25-,26+,27-/m1/s1
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n/an/a>5.00E+4n/an/an/an/an/an/a



Hunan University of Chinese Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 using fluorometric substrate after 15 mins


Bioorg Med Chem Lett 25: 1986-9 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.017
BindingDB Entry DOI: 10.7270/Q27946CT
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Ovis aries (Sheep))
BDBM50067481
PNG
(CHEMBL3400661)
Show SMILES [H][C@]12[C@]3([H])C=C(CO)C[C@@]4([H])C(=O)C(C)=C[C@@]4([H])[C@@]3(O)[C@H](C)[C@@H](O)[C@@]1(OC(=O)C(C)CC)C2(C)C |r,c:14,t:4|
Show InChI InChI=1S/C25H36O6/c1-7-12(2)22(29)31-25-20(23(25,5)6)18-10-15(11-26)9-16-17(8-13(3)19(16)27)24(18,30)14(4)21(25)28/h8,10,12,14,16-18,20-21,26,28,30H,7,9,11H2,1-6H3/t12?,14-,16-,17-,18+,20-,21-,24+,25-/m1/s1
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Hunan University of Chinese Medicine

Curated by ChEMBL


Assay Description
Inhibition of ovine COX1 using fluorometric substrate after 15 mins


Bioorg Med Chem Lett 25: 1986-9 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.017
BindingDB Entry DOI: 10.7270/Q27946CT
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50067480
PNG
(CHEMBL3400660)
Show SMILES [H][C@]12[C@]3([H])C(=O)C(CO)=C[C@]4(O)C(=O)C(C)=C[C@@]4([H])[C@@]3(O)[C@H](C)[C@@H](OC(=O)C(\C)=C\C)[C@@]1(OC(=O)C(C)CC)C2(C)C |r,c:8,15|
Show InChI InChI=1S/C30H40O9/c1-9-14(3)25(34)38-24-17(6)29(37)19-11-16(5)23(33)28(19,36)12-18(13-31)21(32)20(29)22-27(7,8)30(22,24)39-26(35)15(4)10-2/h9,11-12,15,17,19-20,22,24,31,36-37H,10,13H2,1-8H3/b14-9+/t15?,17-,19-,20+,22-,24-,28-,29+,30-/m1/s1
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n/an/a>5.00E+4n/an/an/an/an/an/a



Hunan University of Chinese Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 using fluorometric substrate after 15 mins


Bioorg Med Chem Lett 25: 1986-9 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.017
BindingDB Entry DOI: 10.7270/Q27946CT
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Ovis aries (Sheep))
BDBM50067480
PNG
(CHEMBL3400660)
Show SMILES [H][C@]12[C@]3([H])C(=O)C(CO)=C[C@]4(O)C(=O)C(C)=C[C@@]4([H])[C@@]3(O)[C@H](C)[C@@H](OC(=O)C(\C)=C\C)[C@@]1(OC(=O)C(C)CC)C2(C)C |r,c:8,15|
Show InChI InChI=1S/C30H40O9/c1-9-14(3)25(34)38-24-17(6)29(37)19-11-16(5)23(33)28(19,36)12-18(13-31)21(32)20(29)22-27(7,8)30(22,24)39-26(35)15(4)10-2/h9,11-12,15,17,19-20,22,24,31,36-37H,10,13H2,1-8H3/b14-9+/t15?,17-,19-,20+,22-,24-,28-,29+,30-/m1/s1
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Hunan University of Chinese Medicine

Curated by ChEMBL


Assay Description
Inhibition of ovine COX1 using fluorometric substrate after 15 mins


Bioorg Med Chem Lett 25: 1986-9 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.017
BindingDB Entry DOI: 10.7270/Q27946CT
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Ovis aries (Sheep))
BDBM50067477
PNG
(CHEMBL3400658)
Show SMILES [H][C@]12[C@]3([H])C=C(CO)C[C@]4(O)C(=O)C(C)=C[C@@]4([H])[C@@]3(O)[C@H](C)[C@@H](OC(C)=O)[C@@]1(OC(=O)C(C)C)C2(C)C |r,c:14,t:4|
Show InChI InChI=1S/C26H36O8/c1-12(2)22(30)34-26-19(23(26,6)7)17-9-16(11-27)10-24(31)18(8-13(3)20(24)29)25(17,32)14(4)21(26)33-15(5)28/h8-9,12,14,17-19,21,27,31-32H,10-11H2,1-7H3/t14-,17+,18-,19-,21-,24-,25-,26-/m1/s1
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Hunan University of Chinese Medicine

Curated by ChEMBL


Assay Description
Inhibition of ovine COX1 using fluorometric substrate after 15 mins


Bioorg Med Chem Lett 25: 1986-9 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.017
BindingDB Entry DOI: 10.7270/Q27946CT
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50067477
PNG
(CHEMBL3400658)
Show SMILES [H][C@]12[C@]3([H])C=C(CO)C[C@]4(O)C(=O)C(C)=C[C@@]4([H])[C@@]3(O)[C@H](C)[C@@H](OC(C)=O)[C@@]1(OC(=O)C(C)C)C2(C)C |r,c:14,t:4|
Show InChI InChI=1S/C26H36O8/c1-12(2)22(30)34-26-19(23(26,6)7)17-9-16(11-27)10-24(31)18(8-13(3)20(24)29)25(17,32)14(4)21(26)33-15(5)28/h8-9,12,14,17-19,21,27,31-32H,10-11H2,1-7H3/t14-,17+,18-,19-,21-,24-,25-,26-/m1/s1
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n/an/a>5.00E+4n/an/an/an/an/an/a



Hunan University of Chinese Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 using fluorometric substrate after 15 mins


Bioorg Med Chem Lett 25: 1986-9 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.017
BindingDB Entry DOI: 10.7270/Q27946CT
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Ovis aries (Sheep))
BDBM11639
PNG
(4-[5-(4-methylphenyl)-3-(trifluoromethyl)-1H-pyraz...)
Show SMILES Cc1ccc(cc1)-c1cc(nn1-c1ccc(cc1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C17H14F3N3O2S/c1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)22-23(15)13-6-8-14(9-7-13)26(21,24)25/h2-10H,1H3,(H2,21,24,25)
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n/an/a 7.84E+4n/an/an/an/an/an/a



Hunan University of Chinese Medicine

Curated by ChEMBL


Assay Description
Inhibition of ovine COX-1 using arachidonic acid after 15 mins by fluorescence based assay


Bioorg Med Chem Lett 25: 4082-4 (2015)


Article DOI: 10.1016/j.bmcl.2015.08.034
BindingDB Entry DOI: 10.7270/Q25X2BR7
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Ovis aries (Sheep))
BDBM11639
PNG
(4-[5-(4-methylphenyl)-3-(trifluoromethyl)-1H-pyraz...)
Show SMILES Cc1ccc(cc1)-c1cc(nn1-c1ccc(cc1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C17H14F3N3O2S/c1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)22-23(15)13-6-8-14(9-7-13)26(21,24)25/h2-10H,1H3,(H2,21,24,25)
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Article
PubMed
n/an/a 7.84E+4n/an/an/an/an/an/a



Hunan University of Chinese Medicine

Curated by ChEMBL


Assay Description
Inhibition of ovine COX1 using fluorometric substrate after 15 mins


Bioorg Med Chem Lett 25: 1986-9 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.017
BindingDB Entry DOI: 10.7270/Q27946CT
More data for this
Ligand-Target Pair