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Compile Data Set for Download or QSAR

Found 569 hits with Last Name = 'zhang' and Initial = 'yy'   
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
Coagulation factor VII/tissue factor


(Homo sapiens (Human))
BDBM50235149
PNG
(CHEMBL4066780)
Show SMILES [H][C@@]12[C@@H](CC[C@@]1(CC[C@]1(C)C2CC[C@]2([H])[C@@]3(C)CC[C@H](O)[C@@](C)(CO)[C@]3([H])CC[C@@]12C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)=C |r|
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n/an/a 0.0280n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL




Bioorg Med Chem Lett 27: 1026-1030 (2017)


Article DOI: 10.1016/j.bmcl.2016.12.066
BindingDB Entry DOI: 10.7270/Q2B27XJD
More data for this
Ligand-Target Pair
Coagulation factor VII/tissue factor


(Homo sapiens (Human))
BDBM50235153
PNG
(CHEBI:67985 | CHEMBL510111)
Show SMILES [H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O |r,t:15|
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n/an/a 0.0350n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL




Bioorg Med Chem Lett 27: 1026-1030 (2017)


Article DOI: 10.1016/j.bmcl.2016.12.066
BindingDB Entry DOI: 10.7270/Q2B27XJD
More data for this
Ligand-Target Pair
Coagulation factor VII/tissue factor


(Homo sapiens (Human))
BDBM50235152
PNG
(CHEBI:4747 | CHEMBL230128)
Show SMILES [H][C@@]12CC(C)(C)CC[C@@]1([C@H](O)C[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O |t:16|
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n/an/a 0.0540n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL




Bioorg Med Chem Lett 27: 1026-1030 (2017)


Article DOI: 10.1016/j.bmcl.2016.12.066
BindingDB Entry DOI: 10.7270/Q2B27XJD
More data for this
Ligand-Target Pair
Coagulation factor VII/tissue factor


(Homo sapiens (Human))
BDBM50235142
PNG
(CHEMBL4070749)
Show SMILES [H][C@@]12[C@@H](CC[C@@]1(CC[C@]1(C)C2CC[C@]2([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)=C |r|
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n/an/a 0.0780n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL




Bioorg Med Chem Lett 27: 1026-1030 (2017)


Article DOI: 10.1016/j.bmcl.2016.12.066
BindingDB Entry DOI: 10.7270/Q2B27XJD
More data for this
Ligand-Target Pair
Coagulation factor VII/tissue factor


(Homo sapiens (Human))
BDBM50235147
PNG
(VITALBOSIDE A | Vitalboside A)
Show SMILES [H][C@@]1(O[C@H]2CC[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC=C3[C@]5([H])CC(C)(C)CC[C@@]5(CC[C@@]43C)C(O)=O)C2(C)C)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O |r,t:18|
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n/an/a 0.0950n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL




Bioorg Med Chem Lett 27: 1026-1030 (2017)


Article DOI: 10.1016/j.bmcl.2016.12.066
BindingDB Entry DOI: 10.7270/Q2B27XJD
More data for this
Ligand-Target Pair
Coagulation factor VII/tissue factor


(Homo sapiens (Human))
BDBM50442880
PNG
(4-Epi-Hederagenin | HEDERAGENIN | Hederagenin)
Show SMILES [H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)[C@@](C)(CO)[C@]3([H])CC[C@@]12C)C(O)=O |r,t:15|
Show InChI InChI=1S/C30H48O4/c1-25(2)13-15-30(24(33)34)16-14-28(5)19(20(30)17-25)7-8-22-26(3)11-10-23(32)27(4,18-31)21(26)9-12-29(22,28)6/h7,20-23,31-32H,8-18H2,1-6H3,(H,33,34)/t20-,21+,22+,23-,26-,27-,28+,29+,30-/m0/s1
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n/an/a 0.221n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL




Bioorg Med Chem Lett 27: 1026-1030 (2017)


Article DOI: 10.1016/j.bmcl.2016.12.066
BindingDB Entry DOI: 10.7270/Q2B27XJD
More data for this
Ligand-Target Pair
Coagulation factor VII/tissue factor


(Homo sapiens (Human))
BDBM50234590
PNG
(CHEMBL4092579)
Show SMILES [H][C@@]12[C@@H](CC[C@@]1(CC[C@]1(C)C2CC[C@]2([H])[C@@]3(C)CC[C@H](O)[C@@](C)(CO)[C@]3([H])CC[C@@]12C)C(O)=O)C(C)=C |r|
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n/an/a 0.221n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL




Bioorg Med Chem Lett 27: 1026-1030 (2017)


Article DOI: 10.1016/j.bmcl.2016.12.066
BindingDB Entry DOI: 10.7270/Q2B27XJD
More data for this
Ligand-Target Pair
Coagulation factor VII/tissue factor


(Homo sapiens (Human))
BDBM50346613
PNG
(CHEMBL470029 | Oleanonic Acid)
Show SMILES CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(O)=O |r,c:10|
Show InChI InChI=1S/C30H46O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h8,20-22H,9-18H2,1-7H3,(H,32,33)/t20-,21-,22+,27-,28+,29+,30-/m0/s1
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n/an/a 0.221n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL




Bioorg Med Chem Lett 27: 1026-1030 (2017)


Article DOI: 10.1016/j.bmcl.2016.12.066
BindingDB Entry DOI: 10.7270/Q2B27XJD
More data for this
Ligand-Target Pair
Coagulation factor VII/tissue factor


(Homo sapiens (Human))
BDBM50235150
PNG
(CHEBI:67947 | CHEMBL1910843)
Show SMILES [H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)[C@@](C)(CO)[C@]3([H])CC[C@@]12C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O |r,t:15|
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n/an/a 0.280n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL




Bioorg Med Chem Lett 27: 1026-1030 (2017)


Article DOI: 10.1016/j.bmcl.2016.12.066
BindingDB Entry DOI: 10.7270/Q2B27XJD
More data for this
Ligand-Target Pair
Coagulation factor VII/tissue factor


(Homo sapiens (Human))
BDBM50235151
PNG
(CHEMBL4064877)
Show SMILES [H][C@@]12[C@@H](CC[C@@]1(CC[C@]1(C)C2CC[C@]2([H])[C@@]3(C)CC[C@H](O[C@]4([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@]3([H])CC[C@@]12C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)=C |r|
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n/an/a 0.640n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL




Bioorg Med Chem Lett 27: 1026-1030 (2017)


Article DOI: 10.1016/j.bmcl.2016.12.066
BindingDB Entry DOI: 10.7270/Q2B27XJD
More data for this
Ligand-Target Pair
Coagulation factor VII/tissue factor


(Homo sapiens (Human))
BDBM50235148
PNG
(CHEMBL4062123)
Show SMILES [H][C@@]12CC(C)(C)CC[C@@]1([C@H](O)C[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)[C@](C)(CO)[C@]3([H])CC[C@@]12C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O |r,t:16|
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n/an/a 0.801n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL




Bioorg Med Chem Lett 27: 1026-1030 (2017)


Article DOI: 10.1016/j.bmcl.2016.12.066
BindingDB Entry DOI: 10.7270/Q2B27XJD
More data for this
Ligand-Target Pair
Coagulation factor VII/tissue factor


(Homo sapiens (Human))
BDBM50235154
PNG
(CHEMBL4080417)
Show SMILES [H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)[C@](C)(CO)[C@]3([H])CC[C@@]12C)C(O)=O |r,t:15|
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n/an/a 1.30n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL




Bioorg Med Chem Lett 27: 1026-1030 (2017)


Article DOI: 10.1016/j.bmcl.2016.12.066
BindingDB Entry DOI: 10.7270/Q2B27XJD
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM50057581
PNG
(4-(4-Fluoro-5-phenyl-3-trifluoromethyl-pyrazol-1-y...)
Show SMILES NS(=O)(=O)c1ccc(cc1)-n1nc(c(F)c1-c1ccccc1)C(F)(F)F
Show InChI InChI=1S/C16H11F4N3O2S/c17-13-14(10-4-2-1-3-5-10)23(22-15(13)16(18,19)20)11-6-8-12(9-7-11)26(21,24)25/h1-9H,(H2,21,24,25)
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n/an/a 1.70n/an/an/an/an/an/a



Searle Research and Development

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration required to block human recombinant prostaglandin G/H synthase 2 (COX-2)


J Med Chem 40: 1347-65 (1997)


Article DOI: 10.1021/jm960803q
BindingDB Entry DOI: 10.7270/Q2Z89BHB
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM50057943
PNG
(4-[2-(3-Chloro-4-methyl-phenyl)-4-trifluoromethyl-...)
Show SMILES Cc1ccc(cc1Cl)-c1nc(cn1-c1ccc(cc1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C17H13ClF3N3O2S/c1-10-2-3-11(8-14(10)18)16-23-15(17(19,20)21)9-24(16)12-4-6-13(7-5-12)27(22,25)26/h2-9H,1H3,(H2,22,25,26)
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n/an/a 3n/an/an/an/an/an/a



Searle Research and Development

Curated by ChEMBL


Assay Description
Concentration required to inhibit human Prostaglandin G/H synthase 2 (COX-2) by 50%


J Med Chem 40: 1634-47 (1997)


Article DOI: 10.1021/jm9700225
BindingDB Entry DOI: 10.7270/Q2F76BN0
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM50057618
PNG
(4-[5-(3-Methyl-4-methylsulfanyl-phenyl)-3-trifluor...)
Show SMILES CSc1ccc(cc1C)-c1cc(nn1-c1ccc(cc1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C18H16F3N3O2S2/c1-11-9-12(3-8-16(11)27-2)15-10-17(18(19,20)21)23-24(15)13-4-6-14(7-5-13)28(22,25)26/h3-10H,1-2H3,(H2,22,25,26)
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n/an/a 3.70n/an/an/an/an/an/a



Searle Research and Development

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration required to block human recombinant prostaglandin G/H synthase 2 (COX-2)


J Med Chem 40: 1347-65 (1997)


Article DOI: 10.1021/jm960803q
BindingDB Entry DOI: 10.7270/Q2Z89BHB
More data for this
Ligand-Target Pair
Coagulation factor VII/tissue factor


(Homo sapiens (Human))
BDBM50246619
PNG
((4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-benzyl 10-hyd...)
Show SMILES CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(=O)OCc1ccccc1 |r,c:10|
Show InChI InChI=1S/C37H54O3/c1-32(2)19-21-37(31(39)40-24-25-11-9-8-10-12-25)22-20-35(6)26(27(37)23-32)13-14-29-34(5)17-16-30(38)33(3,4)28(34)15-18-36(29,35)7/h8-13,27-30,38H,14-24H2,1-7H3/t27-,28-,29+,30-,34-,35+,36+,37-/m0/s1
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n/an/a 4.70n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL




Bioorg Med Chem Lett 27: 1026-1030 (2017)


Article DOI: 10.1016/j.bmcl.2016.12.066
BindingDB Entry DOI: 10.7270/Q2B27XJD
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM50057551
PNG
(4-[5-(4-Dimethylamino-phenyl)-3-trifluoromethyl-py...)
Show SMILES CN(C)c1ccc(cc1)-c1cc(nn1-c1ccc(cc1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C18H17F3N4O2S/c1-24(2)13-5-3-12(4-6-13)16-11-17(18(19,20)21)23-25(16)14-7-9-15(10-8-14)28(22,26)27/h3-11H,1-2H3,(H2,22,26,27)
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n/an/a 4.70n/an/an/an/an/an/a



Searle Research and Development

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration required to block human recombinant prostaglandin G/H synthase 2 (COX-2)


J Med Chem 40: 1347-65 (1997)


Article DOI: 10.1021/jm960803q
BindingDB Entry DOI: 10.7270/Q2Z89BHB
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM13063
PNG
(4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)benzene-1-sul...)
Show SMILES Cc1onc(c1-c1ccc(cc1)S(N)(=O)=O)-c1ccccc1
Show InChI InChI=1S/C16H14N2O3S/c1-11-15(12-7-9-14(10-8-12)22(17,19)20)16(18-21-11)13-5-3-2-4-6-13/h2-10H,1H3,(H2,17,19,20)
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n/an/a 5n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Compound was tested for its inhibitory activity against recombinant human Prostaglandin G/H synthase 2


J Med Chem 43: 1661-3 (2000)


BindingDB Entry DOI: 10.7270/Q2RB73TJ
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM13063
PNG
(4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)benzene-1-sul...)
Show SMILES Cc1onc(c1-c1ccc(cc1)S(N)(=O)=O)-c1ccccc1
Show InChI InChI=1S/C16H14N2O3S/c1-11-15(12-7-9-14(10-8-12)22(17,19)20)16(18-21-11)13-5-3-2-4-6-13/h2-10H,1H3,(H2,17,19,20)
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n/an/a 5n/an/an/an/an/an/a



Searle Research and Development

Curated by ChEMBL


Assay Description
In Vitro activity of compound against human recombinant Prostaglandin G/H synthase 2


J Med Chem 43: 775-7 (2000)


BindingDB Entry DOI: 10.7270/Q2NV9HG1
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM13063
PNG
(4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)benzene-1-sul...)
Show SMILES Cc1onc(c1-c1ccc(cc1)S(N)(=O)=O)-c1ccccc1
Show InChI InChI=1S/C16H14N2O3S/c1-11-15(12-7-9-14(10-8-12)22(17,19)20)16(18-21-11)13-5-3-2-4-6-13/h2-10H,1H3,(H2,17,19,20)
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n/an/a 5n/an/an/an/an/an/a



Searle Research and Development

Curated by ChEMBL


Assay Description
In Vitro activity of compound against human recombinant Prostaglandin G/H synthase 2


J Med Chem 43: 775-7 (2000)


BindingDB Entry DOI: 10.7270/Q2NV9HG1
More data for this
Ligand-Target Pair
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM50057554
PNG
(1,5-Bis-(4-methoxy-phenyl)-3-trifluoromethyl-1H-py...)
Show SMILES COc1ccc(cc1)-c1cc(nn1-c1ccc(OC)cc1)C(F)(F)F
Show InChI InChI=1S/C18H15F3N2O2/c1-24-14-7-3-12(4-8-14)16-11-17(18(19,20)21)22-23(16)13-5-9-15(25-2)10-6-13/h3-11H,1-2H3
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n/an/a 5n/an/an/an/an/an/a



Searle Research and Development

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration required to block recombinant human prostaglandin G/H synthase 1 (COX-1)


J Med Chem 40: 1347-65 (1997)


Article DOI: 10.1021/jm960803q
BindingDB Entry DOI: 10.7270/Q2Z89BHB
More data for this
Ligand-Target Pair
Coagulation factor VII/tissue factor


(Homo sapiens (Human))
BDBM50346601
PNG
(NSC-114945 | OLEANOLIC_ACID | Oleanolic acid | Ole...)
Show SMILES CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(O)=O |r,c:10|
Show InChI InChI=1S/C30H48O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/t20-,21-,22+,23-,27-,28+,29+,30-/m0/s1
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n/an/a 5n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL




Bioorg Med Chem Lett 27: 1026-1030 (2017)


Article DOI: 10.1016/j.bmcl.2016.12.066
BindingDB Entry DOI: 10.7270/Q2B27XJD
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM50057606
PNG
(4-[4-Chloro-5-(4-chloro-phenyl)-3-trifluoromethyl-...)
Show SMILES NS(=O)(=O)c1ccc(cc1)-n1nc(c(Cl)c1-c1ccc(Cl)cc1)C(F)(F)F
Show InChI InChI=1S/C16H10Cl2F3N3O2S/c17-10-3-1-9(2-4-10)14-13(18)15(16(19,20)21)23-24(14)11-5-7-12(8-6-11)27(22,25)26/h1-8H,(H2,22,25,26)
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n/an/a 5.30n/an/an/an/an/an/a



Searle Research and Development

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration required to block human recombinant prostaglandin G/H synthase 2 (COX-2)


J Med Chem 40: 1347-65 (1997)


Article DOI: 10.1021/jm960803q
BindingDB Entry DOI: 10.7270/Q2Z89BHB
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM50057575
PNG
(4-[5-(4-Dimethylamino-3-fluoro-phenyl)-3-trifluoro...)
Show SMILES CN(C)c1ccc(cc1F)-c1cc(nn1-c1ccc(cc1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C18H16F4N4O2S/c1-25(2)15-8-3-11(9-14(15)19)16-10-17(18(20,21)22)24-26(16)12-4-6-13(7-5-12)29(23,27)28/h3-10H,1-2H3,(H2,23,27,28)
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n/an/a 5.70n/an/an/an/an/an/a



Searle Research and Development

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration required to block human recombinant prostaglandin G/H synthase 2 (COX-2)


J Med Chem 40: 1347-65 (1997)


Article DOI: 10.1021/jm960803q
BindingDB Entry DOI: 10.7270/Q2Z89BHB
More data for this
Ligand-Target Pair
Coagulation factor VII/tissue factor


(Homo sapiens (Human))
BDBM50235146
PNG
(CHEMBL4096910)
Show SMILES [H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)[C@](C)(CO)[C@]3([H])CC[C@@]12C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O |r,t:15|
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n/an/a 6.5n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL




Bioorg Med Chem Lett 27: 1026-1030 (2017)


Article DOI: 10.1016/j.bmcl.2016.12.066
BindingDB Entry DOI: 10.7270/Q2B27XJD
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM50057609
PNG
(4-[2-(4-Methoxy-phenyl)-5-trifluoromethyl-2H-pyraz...)
Show SMILES COc1ccc(cc1)-n1nc(cc1-c1ccc(cc1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C17H14F3N3O3S/c1-26-13-6-4-12(5-7-13)23-15(10-16(22-23)17(18,19)20)11-2-8-14(9-3-11)27(21,24)25/h2-10H,1H3,(H2,21,24,25)
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n/an/a 6.70n/an/an/an/an/an/a



Searle Research and Development

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration required to block human recombinant prostaglandin G/H synthase 2 (COX-2)


J Med Chem 40: 1347-65 (1997)


Article DOI: 10.1021/jm960803q
BindingDB Entry DOI: 10.7270/Q2Z89BHB
More data for this
Ligand-Target Pair
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM13065
PNG
(5-(4-chlorophenyl)-1-(4-methoxyphenyl)-3-(trifluor...)
Show SMILES COc1ccc(cc1)-n1nc(cc1-c1ccc(Cl)cc1)C(F)(F)F
Show InChI InChI=1S/C17H12ClF3N2O/c1-24-14-8-6-13(7-9-14)23-15(10-16(22-23)17(19,20)21)11-2-4-12(18)5-3-11/h2-10H,1H3
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n/an/a 7n/an/an/an/an/an/a



Searle Research and Development

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration required to block recombinant human prostaglandin G/H synthase 1 (COX-1)


J Med Chem 40: 1347-65 (1997)


Article DOI: 10.1021/jm960803q
BindingDB Entry DOI: 10.7270/Q2Z89BHB
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM50057974
PNG
(4-[2-(3-Bromo-phenyl)-4-trifluoromethyl-imidazol-1...)
Show SMILES NS(=O)(=O)c1ccc(cc1)-n1cc(nc1-c1cccc(Br)c1)C(F)(F)F
Show InChI InChI=1S/C16H11BrF3N3O2S/c17-11-3-1-2-10(8-11)15-22-14(16(18,19)20)9-23(15)12-4-6-13(7-5-12)26(21,24)25/h1-9H,(H2,21,24,25)
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n/an/a 7n/an/an/an/an/an/a



Searle Research and Development

Curated by ChEMBL


Assay Description
Concentration required to inhibit human Prostaglandin G/H synthase 2 (COX-2) by 50%


J Med Chem 40: 1634-47 (1997)


Article DOI: 10.1021/jm9700225
BindingDB Entry DOI: 10.7270/Q2F76BN0
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM50057589
PNG
(4-[5-(4-Methoxy-phenyl)-3-trifluoromethyl-pyrazol-...)
Show SMILES COc1ccc(cc1)-c1cc(nn1-c1ccc(cc1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C17H14F3N3O3S/c1-26-13-6-2-11(3-7-13)15-10-16(17(18,19)20)22-23(15)12-4-8-14(9-5-12)27(21,24)25/h2-10H,1H3,(H2,21,24,25)
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n/an/a 8n/an/an/an/an/an/a



Searle Research and Development

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration required to block human recombinant prostaglandin G/H synthase 2 (COX-2)


J Med Chem 40: 1347-65 (1997)


Article DOI: 10.1021/jm960803q
BindingDB Entry DOI: 10.7270/Q2Z89BHB
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM50057988
PNG
(4-[2-(3-Chloro-phenyl)-4-trifluoromethyl-imidazol-...)
Show SMILES NS(=O)(=O)c1ccc(cc1)-n1cc(nc1-c1cccc(Cl)c1)C(F)(F)F
Show InChI InChI=1S/C16H11ClF3N3O2S/c17-11-3-1-2-10(8-11)15-22-14(16(18,19)20)9-23(15)12-4-6-13(7-5-12)26(21,24)25/h1-9H,(H2,21,24,25)
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n/an/a 8n/an/an/an/an/an/a



Searle Research and Development

Curated by ChEMBL


Assay Description
Concentration required to inhibit human Prostaglandin G/H synthase 2 (COX-2) by 50%


J Med Chem 40: 1634-47 (1997)


Article DOI: 10.1021/jm9700225
BindingDB Entry DOI: 10.7270/Q2F76BN0
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM50057591
PNG
(4-[5-(4-Methylsulfanyl-phenyl)-3-trifluoromethyl-p...)
Show SMILES CSc1ccc(cc1)-c1cc(nn1-c1ccc(cc1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C17H14F3N3O2S2/c1-26-13-6-2-11(3-7-13)15-10-16(17(18,19)20)22-23(15)12-4-8-14(9-5-12)27(21,24)25/h2-10H,1H3,(H2,21,24,25)
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n/an/a 9n/an/an/an/an/an/a



Searle Research and Development

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration required to block human recombinant prostaglandin G/H synthase 2 (COX-2)


J Med Chem 40: 1347-65 (1997)


Article DOI: 10.1021/jm960803q
BindingDB Entry DOI: 10.7270/Q2Z89BHB
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM50057620
PNG
(4-[5-(4-Methoxy-3-methyl-phenyl)-3-trifluoromethyl...)
Show SMILES COc1ccc(cc1C)-c1cc(nn1-c1ccc(cc1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C18H16F3N3O3S/c1-11-9-12(3-8-16(11)27-2)15-10-17(18(19,20)21)23-24(15)13-4-6-14(7-5-13)28(22,25)26/h3-10H,1-2H3,(H2,22,25,26)
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n/an/a 9.30n/an/an/an/an/an/a



Searle Research and Development

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration required to block human recombinant prostaglandin G/H synthase 2 (COX-2)


J Med Chem 40: 1347-65 (1997)


Article DOI: 10.1021/jm960803q
BindingDB Entry DOI: 10.7270/Q2Z89BHB
More data for this
Ligand-Target Pair
Coagulation factor VII/tissue factor


(Homo sapiens (Human))
BDBM50235144
PNG
(CHEMBL3343908)
Show SMILES [H][C@@]1(CC[C@@]2(C)[C@@]([H])(CC[C@]3(C)[C@]2([H])CC=C2[C@]4([H])CC(C)(C)CC[C@@]4([C@H](O)C[C@@]32C)C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C1(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O |r,t:16|
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n/an/a 9.60n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL




Bioorg Med Chem Lett 27: 1026-1030 (2017)


Article DOI: 10.1016/j.bmcl.2016.12.066
BindingDB Entry DOI: 10.7270/Q2B27XJD
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM50057572
PNG
(4-[4-Chloro-5-(4-chloro-phenyl)-3-cyano-pyrazol-1-...)
Show SMILES NS(=O)(=O)c1ccc(cc1)-n1nc(C#N)c(Cl)c1-c1ccc(Cl)cc1
Show InChI InChI=1S/C16H10Cl2N4O2S/c17-11-3-1-10(2-4-11)16-15(18)14(9-19)21-22(16)12-5-7-13(8-6-12)25(20,23)24/h1-8H,(H2,20,23,24)
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n/an/a 10n/an/an/an/an/an/a



Searle Research and Development

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration required to block human recombinant prostaglandin G/H synthase 2 (COX-2)


J Med Chem 40: 1347-65 (1997)


Article DOI: 10.1021/jm960803q
BindingDB Entry DOI: 10.7270/Q2Z89BHB
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM50057962
PNG
(4-[2-(3-Chloro-4-methylsulfanyl-phenyl)-4-trifluor...)
Show SMILES CSc1ccc(cc1Cl)-c1nc(cn1-c1ccc(cc1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C17H13ClF3N3O2S2/c1-27-14-7-2-10(8-13(14)18)16-23-15(17(19,20)21)9-24(16)11-3-5-12(6-4-11)28(22,25)26/h2-9H,1H3,(H2,22,25,26)
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n/an/a 10n/an/an/an/an/an/a



Searle Research and Development

Curated by ChEMBL


Assay Description
Concentration required to inhibit human Prostaglandin G/H synthase 2 (COX-2) by 50%


J Med Chem 40: 1634-47 (1997)


Article DOI: 10.1021/jm9700225
BindingDB Entry DOI: 10.7270/Q2F76BN0
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM50057929
PNG
(4-[2-(4-Chloro-phenyl)-4-trifluoromethyl-imidazol-...)
Show SMILES NS(=O)(=O)c1ccc(cc1)-n1cc(nc1-c1ccc(Cl)cc1)C(F)(F)F
Show InChI InChI=1S/C16H11ClF3N3O2S/c17-11-3-1-10(2-4-11)15-22-14(16(18,19)20)9-23(15)12-5-7-13(8-6-12)26(21,24)25/h1-9H,(H2,21,24,25)
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n/an/a 10n/an/an/an/an/an/a



Searle Research and Development

Curated by ChEMBL


Assay Description
Concentration required to inhibit human Prostaglandin G/H synthase 2 (COX-2) by 50%


J Med Chem 40: 1634-47 (1997)


Article DOI: 10.1021/jm9700225
BindingDB Entry DOI: 10.7270/Q2F76BN0
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM50057980
PNG
(4-[2-(4-Fluoro-phenyl)-4-trifluoromethyl-imidazol-...)
Show SMILES NS(=O)(=O)c1ccc(cc1)-n1cc(nc1-c1ccc(F)cc1)C(F)(F)F
Show InChI InChI=1S/C16H11F4N3O2S/c17-11-3-1-10(2-4-11)15-22-14(16(18,19)20)9-23(15)12-5-7-13(8-6-12)26(21,24)25/h1-9H,(H2,21,24,25)
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n/an/a 10n/an/an/an/an/an/a



Searle Research and Development

Curated by ChEMBL


Assay Description
Concentration required to inhibit human Prostaglandin G/H synthase 2 (COX-2) by 50%


J Med Chem 40: 1634-47 (1997)


Article DOI: 10.1021/jm9700225
BindingDB Entry DOI: 10.7270/Q2F76BN0
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM50057610
PNG
(4-[5-(4-Chloro-phenyl)-3-difluoromethyl-pyrazol-1-...)
Show SMILES NS(=O)(=O)c1ccc(cc1)-n1nc(cc1-c1ccc(Cl)cc1)C(F)F
Show InChI InChI=1S/C16H12ClF2N3O2S/c17-11-3-1-10(2-4-11)15-9-14(16(18)19)21-22(15)12-5-7-13(8-6-12)25(20,23)24/h1-9,16H,(H2,20,23,24)
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n/an/a 10n/an/an/an/an/an/a



Searle Research and Development

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration required to block human recombinant prostaglandin G/H synthase 2 (COX-2)


J Med Chem 40: 1347-65 (1997)


Article DOI: 10.1021/jm960803q
BindingDB Entry DOI: 10.7270/Q2Z89BHB
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM50057602
PNG
(4-[2-(4-Fluoro-phenyl)-5-trifluoromethyl-2H-pyrazo...)
Show SMILES NS(=O)(=O)c1ccc(cc1)-c1cc(nn1-c1ccc(F)cc1)C(F)(F)F
Show InChI InChI=1S/C16H11F4N3O2S/c17-11-3-5-12(6-4-11)23-14(9-15(22-23)16(18,19)20)10-1-7-13(8-2-10)26(21,24)25/h1-9H,(H2,21,24,25)
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n/an/a 10n/an/an/an/an/an/a



Searle Research and Development

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration required to block human recombinant prostaglandin G/H synthase 2 (COX-2)


J Med Chem 40: 1347-65 (1997)


Article DOI: 10.1021/jm960803q
BindingDB Entry DOI: 10.7270/Q2Z89BHB
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM50057527
PNG
(4-(5-(4-chlorophenyl)-3-(trifluoromethyl)-1H-pyraz...)
Show SMILES NS(=O)(=O)c1ccc(cc1)-n1nc(cc1-c1ccc(Cl)cc1)C(F)(F)F
Show InChI InChI=1S/C16H11ClF3N3O2S/c17-11-3-1-10(2-4-11)14-9-15(16(18,19)20)22-23(14)12-5-7-13(8-6-12)26(21,24)25/h1-9H,(H2,21,24,25)
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n/an/a 10n/an/an/an/an/an/a



Searle Research and Development

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration required to block human recombinant prostaglandin G/H synthase 2 (COX-2)


J Med Chem 40: 1347-65 (1997)


Article DOI: 10.1021/jm960803q
BindingDB Entry DOI: 10.7270/Q2Z89BHB
More data for this
Ligand-Target Pair
Coagulation factor VII/tissue factor


(Homo sapiens (Human))
BDBM50235143
PNG
(CHEMBL2386940)
Show SMILES [H][C@@]12CC(C)(C)CC[C@@]1([C@H](O)C[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O |r,t:16|
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n/an/a 11n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL




Bioorg Med Chem Lett 27: 1026-1030 (2017)


Article DOI: 10.1016/j.bmcl.2016.12.066
BindingDB Entry DOI: 10.7270/Q2B27XJD
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM50057552
PNG
(4-[5-(5-Bromo-thiophen-2-yl)-3-trifluoromethyl-pyr...)
Show SMILES NS(=O)(=O)c1ccc(cc1)-n1nc(cc1-c1ccc(Br)s1)C(F)(F)F
Show InChI InChI=1S/C14H9BrF3N3O2S2/c15-13-6-5-11(24-13)10-7-12(14(16,17)18)20-21(10)8-1-3-9(4-2-8)25(19,22)23/h1-7H,(H2,19,22,23)
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n/an/a 12n/an/an/an/an/an/a



Searle Research and Development

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration required to block human recombinant prostaglandin G/H synthase 2 (COX-2)


J Med Chem 40: 1347-65 (1997)


Article DOI: 10.1021/jm960803q
BindingDB Entry DOI: 10.7270/Q2Z89BHB
More data for this
Ligand-Target Pair
Coagulation factor VII/tissue factor


(Homo sapiens (Human))
BDBM50140172
PNG
(CHEBI:3962 | CHEMBL140 | Curcumin | US9409845, Tab...)
Show SMILES COc1cc(\C=C\C(=O)CC(=O)\C=C\c2ccc(O)c(OC)c2)ccc1O
Show InChI InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3/b7-3+,8-4+
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n/an/a 13n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL




Bioorg Med Chem Lett 27: 1026-1030 (2017)


Article DOI: 10.1016/j.bmcl.2016.12.066
BindingDB Entry DOI: 10.7270/Q2B27XJD
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM50057608
PNG
(4-(3-Difluoromethyl-5-p-tolyl-pyrazol-1-yl)-benzen...)
Show SMILES Cc1ccc(cc1)-c1cc(nn1-c1ccc(cc1)S(N)(=O)=O)C(F)F
Show InChI InChI=1S/C17H15F2N3O2S/c1-11-2-4-12(5-3-11)16-10-15(17(18)19)21-22(16)13-6-8-14(9-7-13)25(20,23)24/h2-10,17H,1H3,(H2,20,23,24)
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n/an/a 13n/an/an/an/an/an/a



Searle Research and Development

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration required to block human recombinant prostaglandin G/H synthase 2 (COX-2)


J Med Chem 40: 1347-65 (1997)


Article DOI: 10.1021/jm960803q
BindingDB Entry DOI: 10.7270/Q2Z89BHB
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM50057562
PNG
(4-[3-Difluoromethyl-5-(4-methoxy-phenyl)-pyrazol-1...)
Show SMILES COc1ccc(cc1)-c1cc(nn1-c1ccc(cc1)S(N)(=O)=O)C(F)F
Show InChI InChI=1S/C17H15F2N3O3S/c1-25-13-6-2-11(3-7-13)16-10-15(17(18)19)21-22(16)12-4-8-14(9-5-12)26(20,23)24/h2-10,17H,1H3,(H2,20,23,24)
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n/an/a 15n/an/an/an/an/an/a



Searle Research and Development

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration required to block human recombinant prostaglandin G/H synthase 2 (COX-2)


J Med Chem 40: 1347-65 (1997)


Article DOI: 10.1021/jm960803q
BindingDB Entry DOI: 10.7270/Q2Z89BHB
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM50057560
PNG
(4-[5-(3,4-Dichloro-phenyl)-3-trifluoromethyl-pyraz...)
Show SMILES NS(=O)(=O)c1ccc(cc1)-n1nc(cc1-c1ccc(Cl)c(Cl)c1)C(F)(F)F
Show InChI InChI=1S/C16H10Cl2F3N3O2S/c17-12-6-1-9(7-13(12)18)14-8-15(16(19,20)21)23-24(14)10-2-4-11(5-3-10)27(22,25)26/h1-8H,(H2,22,25,26)
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n/an/a 15n/an/an/an/an/an/a



Searle Research and Development

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration required to block human recombinant prostaglandin G/H synthase 2 (COX-2)


J Med Chem 40: 1347-65 (1997)


Article DOI: 10.1021/jm960803q
BindingDB Entry DOI: 10.7270/Q2Z89BHB
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM50057573
PNG
(4-[5-(4-Methylamino-phenyl)-3-trifluoromethyl-pyra...)
Show SMILES CNc1ccc(cc1)-c1cc(nn1-c1ccc(cc1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C17H15F3N4O2S/c1-22-12-4-2-11(3-5-12)15-10-16(17(18,19)20)23-24(15)13-6-8-14(9-7-13)27(21,25)26/h2-10,22H,1H3,(H2,21,25,26)
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n/an/a 16n/an/an/an/an/an/a



Searle Research and Development

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration required to block human recombinant prostaglandin G/H synthase 2 (COX-2)


J Med Chem 40: 1347-65 (1997)


Article DOI: 10.1021/jm960803q
BindingDB Entry DOI: 10.7270/Q2Z89BHB
More data for this
Ligand-Target Pair
Coagulation factor VII/tissue factor


(Homo sapiens (Human))
BDBM50235145
PNG
(CHEMBL3343919)
Show SMILES [H][C@@]1(CC[C@@]2(C)[C@@]([H])(CC[C@]3(C)[C@]2([H])CC=C2[C@]4([H])CC(C)(C)CC[C@@]4(CC[C@@]32C)C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C1(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O |r,t:16|
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n/an/a 16n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL




Bioorg Med Chem Lett 27: 1026-1030 (2017)


Article DOI: 10.1016/j.bmcl.2016.12.066
BindingDB Entry DOI: 10.7270/Q2B27XJD
More data for this
Ligand-Target Pair
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM50057532
PNG
(1-(4-Chloro-phenyl)-5-(4-methoxy-phenyl)-3-trifluo...)
Show SMILES COc1ccc(cc1)-c1cc(nn1-c1ccc(Cl)cc1)C(F)(F)F
Show InChI InChI=1S/C17H12ClF3N2O/c1-24-14-8-2-11(3-9-14)15-10-16(17(19,20)21)22-23(15)13-6-4-12(18)5-7-13/h2-10H,1H3
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n/an/a 18n/an/an/an/an/an/a



Searle Research and Development

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration required to block recombinant human prostaglandin G/H synthase 1 (COX-1)


J Med Chem 40: 1347-65 (1997)


Article DOI: 10.1021/jm960803q
BindingDB Entry DOI: 10.7270/Q2Z89BHB
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM50057911
PNG
(4-[2-(4-Chloro-3-methoxy-phenyl)-4-trifluoromethyl...)
Show SMILES COc1cc(ccc1Cl)-c1nc(cn1-c1ccc(cc1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C17H13ClF3N3O3S/c1-27-14-8-10(2-7-13(14)18)16-23-15(17(19,20)21)9-24(16)11-3-5-12(6-4-11)28(22,25)26/h2-9H,1H3,(H2,22,25,26)
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n/an/a 20n/an/an/an/an/an/a



Searle Research and Development

Curated by ChEMBL


Assay Description
Concentration required to inhibit human Prostaglandin G/H synthase 2 (COX-2) by 50%


J Med Chem 40: 1634-47 (1997)


Article DOI: 10.1021/jm9700225
BindingDB Entry DOI: 10.7270/Q2F76BN0
More data for this
Ligand-Target Pair
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