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Compile Data Set for Download or QSAR

Found 200 hits with Last Name = 'testai' and Initial = 'l'   
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
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50131433
PNG
(4-(2-(4-(1-(4-fluorobenzyl)-1H-benzo[d]imidazol-2-...)
Show SMILES Oc1ccc(CCN2CCC(CC2)Nc2nc3ccccc3n2Cc2ccc(F)cc2)cc1
Show InChI InChI=1S/C27H29FN4O/c28-22-9-5-21(6-10-22)19-32-26-4-2-1-3-25(26)30-27(32)29-23-14-17-31(18-15-23)16-13-20-7-11-24(33)12-8-20/h1-12,23,33H,13-19H2,(H,29,30)
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n/an/a 1n/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Inhibition of human ERG channel in HEK293 cells by voltage-clamp method

Eur J Med Chem 43: 2479-88 (2008)


Article DOI: 10.1016/j.ejmech.2007.12.025
BindingDB Entry DOI: 10.7270/Q2542PTB
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Mus musculus (Mouse))		BDBM50361590
PNG
(CHEMBL1939677)
Show SMILES COc1ccc(cc1)-n1c(C)c(CC(=O)OCCCO[N+]([O-])=O)cc1-c1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1S/C24H26N2O8S/c1-17-19(16-24(27)33-13-4-14-34-26(28)29)15-23(18-5-11-22(12-6-18)35(3,30)31)25(17)20-7-9-21(32-2)10-8-20/h5-12,15H,4,13-14,16H2,1-3H3
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n/an/a 2.40n/an/an/an/an/an/a



Universit£"Sapienza"

Curated by ChEMBL


Assay Description
Inhibition of COX-2-mediated PGE2 production in LPS-stimulated mouse J774 cells after 24 hrs by radioimmunoassay

J Med Chem 54: 7759-71 (2011)


Article DOI: 10.1021/jm200715n
BindingDB Entry DOI: 10.7270/Q2W37WR0
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50334150
PNG
(1-(1-(4,4-bis(4-fluorophenyl)butyl)piperidin-4-yl)...)
Show SMILES Fc1ccc(cc1)C(CCCN1CCC(CC1)n1c2ccccc2[nH]c1=O)c1ccc(F)cc1
Show InChI InChI=1S/C28H29F2N3O/c29-22-11-7-20(8-12-22)25(21-9-13-23(30)14-10-21)4-3-17-32-18-15-24(16-19-32)33-27-6-2-1-5-26(27)31-28(33)34/h1-2,5-14,24-25H,3-4,15-19H2,(H,31,34)
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n/an/a 3.02n/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Inhibition of human ERG channel in HEK293 cells by voltage-clamp method

Eur J Med Chem 43: 2479-88 (2008)


Article DOI: 10.1016/j.ejmech.2007.12.025
BindingDB Entry DOI: 10.7270/Q2542PTB
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Mus musculus (Mouse))		BDBM50361584
PNG
(CHEMBL1939671)
Show SMILES Cc1c(CC(=O)OCCCO[N+]([O-])=O)cc(-c2ccc(cc2)S(C)(=O)=O)n1-c1cccc(F)c1
Show InChI InChI=1S/C23H23FN2O7S/c1-16-18(14-23(27)32-11-4-12-33-26(28)29)13-22(25(16)20-6-3-5-19(24)15-20)17-7-9-21(10-8-17)34(2,30)31/h3,5-10,13,15H,4,11-12,14H2,1-2H3
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n/an/a 7.30n/an/an/an/an/an/a



Universit£"Sapienza"

Curated by ChEMBL


Assay Description
Inhibition of COX-2-mediated PGE2 production in LPS-stimulated mouse J774 cells after 24 hrs by radioimmunoassay

J Med Chem 54: 7759-71 (2011)


Article DOI: 10.1021/jm200715n
BindingDB Entry DOI: 10.7270/Q2W37WR0
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Mus musculus (Mouse))		BDBM50361581
PNG
(CHEMBL1939667)
Show SMILES CSc1ccc(cc1)-n1c(C)c(CC(O)=O)cc1-c1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1S/C21H21NO4S2/c1-14-16(13-21(23)24)12-20(15-4-10-19(11-5-15)28(3,25)26)22(14)17-6-8-18(27-2)9-7-17/h4-12H,13H2,1-3H3,(H,23,24)
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n/an/a 13n/an/an/an/an/an/a



Universit£"Sapienza"

Curated by ChEMBL


Assay Description
Inhibition of COX-2-mediated PGE2 production in LPS-stimulated mouse J774 cells after 24 hrs by radioimmunoassay

J Med Chem 54: 7759-71 (2011)


Article DOI: 10.1021/jm200715n
BindingDB Entry DOI: 10.7270/Q2W37WR0
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Mus musculus (Mouse))		BDBM50430948
PNG
(CHEMBL2337402)
Show SMILES Cc1c(CCOCCO[N+]([O-])=O)cc(-c2ccc(cc2)S(C)(=O)=O)n1-c1ccc(F)cc1
Show InChI InChI=1S/C22H23FN2O6S/c1-16-18(11-12-30-13-14-31-25(26)27)15-22(24(16)20-7-5-19(23)6-8-20)17-3-9-21(10-4-17)32(2,28)29/h3-10,15H,11-14H2,1-2H3
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n/an/a 14n/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli lipopolysaccharide-induced COX2 activity in mouse J774 cells assessed as decrease in PGE2 levels after 24 hrs by RIA

J Med Chem 56: 3191-206 (2013)


Article DOI: 10.1021/jm301370e
BindingDB Entry DOI: 10.7270/Q2JS9RSB
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Mus musculus (Mouse))		BDBM50430957
PNG
(CHEMBL2337404)
Show SMILES Cc1c(CCOCCCO[N+]([O-])=O)cc(-c2ccc(cc2)S(C)(=O)=O)n1-c1ccccc1
Show InChI InChI=1S/C23H26N2O6S/c1-18-20(13-16-30-14-6-15-31-25(26)27)17-23(24(18)21-7-4-3-5-8-21)19-9-11-22(12-10-19)32(2,28)29/h3-5,7-12,17H,6,13-16H2,1-2H3
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n/an/a 15n/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli lipopolysaccharide-induced COX2 activity in mouse J774 cells assessed as decrease in PGE2 levels after 24 hrs by RIA

J Med Chem 56: 3191-206 (2013)


Article DOI: 10.1021/jm301370e
BindingDB Entry DOI: 10.7270/Q2JS9RSB
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Mus musculus (Mouse))		BDBM50430960
PNG
(CHEMBL2337400)
Show SMILES Cc1c(CCOCCO[N+]([O-])=O)cc(-c2ccc(cc2)S(C)(=O)=O)n1-c1ccccc1
Show InChI InChI=1S/C22H24N2O6S/c1-17-19(12-13-29-14-15-30-24(25)26)16-22(23(17)20-6-4-3-5-7-20)18-8-10-21(11-9-18)31(2,27)28/h3-11,16H,12-15H2,1-2H3
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n/an/a 17n/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli lipopolysaccharide-induced COX2 activity in mouse J774 cells assessed as decrease in PGE2 levels after 24 hrs by RIA

J Med Chem 56: 3191-206 (2013)


Article DOI: 10.1021/jm301370e
BindingDB Entry DOI: 10.7270/Q2JS9RSB
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Mus musculus (Mouse))		BDBM50361587
PNG
(CHEMBL1939674)
Show SMILES CSc1ccc(cc1)-n1c(C)c(CC(=O)OCCO[N+]([O-])=O)cc1-c1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1S/C23H24N2O7S2/c1-16-18(15-23(26)31-12-13-32-25(27)28)14-22(17-4-10-21(11-5-17)34(3,29)30)24(16)19-6-8-20(33-2)9-7-19/h4-11,14H,12-13,15H2,1-3H3
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n/an/a 17n/an/an/an/an/an/a



Universit£"Sapienza"

Curated by ChEMBL


Assay Description
Inhibition of COX-2-mediated PGE2 production in LPS-stimulated mouse J774 cells after 24 hrs by radioimmunoassay

J Med Chem 54: 7759-71 (2011)


Article DOI: 10.1021/jm200715n
BindingDB Entry DOI: 10.7270/Q2W37WR0
More data for this
Ligand-Target Pair
Macrophage metalloelastase


(Homo sapiens (Human))		BDBM50466694
PNG
(CHEMBL4291062)
Show SMILES CC(C)[C@@H](N(CCNC(=S)N[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1NC(C)=O)S(=O)(=O)c1ccc(cc1)-c1ccccc1)C(O)=O |r|
Show InChI InChI=1S/C34H44N4O12S2/c1-19(2)29(33(43)44)38(52(45,46)26-14-12-25(13-15-26)24-10-8-7-9-11-24)17-16-35-34(51)37-32-28(36-20(3)39)31(49-23(6)42)30(48-22(5)41)27(50-32)18-47-21(4)40/h7-15,19,27-32H,16-18H2,1-6H3,(H,36,39)(H,43,44)(H2,35,37,51)/t27-,28-,29-,30-,31-,32-/m1/s1
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n/an/a 18n/an/an/an/an/an/a



University of Pisa

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MMP12 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate preincubated for 3 hrs followed by substrate ad...

Bioorg Med Chem 26: 5804-5815 (2018)


Article DOI: 10.1016/j.bmc.2018.10.024
BindingDB Entry DOI: 10.7270/Q2SN0CPT
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Mus musculus (Mouse))		BDBM50361578
PNG
(CHEMBL1939670)
Show SMILES Cc1c(CC(=O)OCCO[N+]([O-])=O)cc(-c2ccc(cc2)S(C)(=O)=O)n1-c1cccc(F)c1
Show InChI InChI=1S/C22H21FN2O7S/c1-15-17(13-22(26)31-10-11-32-25(27)28)12-21(24(15)19-5-3-4-18(23)14-19)16-6-8-20(9-7-16)33(2,29)30/h3-9,12,14H,10-11,13H2,1-2H3
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n/an/a 19n/an/an/an/an/an/a



Universit£"Sapienza"

Curated by ChEMBL


Assay Description
Inhibition of COX-2-mediated PGE2 production in LPS-stimulated mouse J774 cells after 24 hrs by radioimmunoassay

J Med Chem 54: 7759-71 (2011)


Article DOI: 10.1021/jm200715n
BindingDB Entry DOI: 10.7270/Q2W37WR0
More data for this
Ligand-Target Pair
Macrophage metalloelastase


(Homo sapiens (Human))		BDBM50466705
PNG
(CHEMBL4282849)
Show SMILES CC(C)[C@@H](N(CCNC(=S)N[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O)S(=O)(=O)c1ccc(cc1)-c1ccccc1)C(O)=O |r|
Show InChI InChI=1S/C34H43N3O13S2/c1-19(2)28(33(42)43)37(52(44,45)26-14-12-25(13-15-26)24-10-8-7-9-11-24)17-16-35-34(51)36-32-31(49-23(6)41)30(48-22(5)40)29(47-21(4)39)27(50-32)18-46-20(3)38/h7-15,19,27-32H,16-18H2,1-6H3,(H,42,43)(H2,35,36,51)/t27-,28-,29-,30+,31-,32-/m1/s1
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n/an/a 19n/an/an/an/an/an/a



University of Pisa

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MMP12 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate preincubated for 3 hrs followed by substrate ad...

Bioorg Med Chem 26: 5804-5815 (2018)


Article DOI: 10.1016/j.bmc.2018.10.024
BindingDB Entry DOI: 10.7270/Q2SN0CPT
More data for this
Ligand-Target Pair
Macrophage metalloelastase


(Homo sapiens (Human))		BDBM50466706
PNG
(CHEMBL4291027)
Show SMILES CO[C@@H]1O[C@H](CNC(=S)NCCN([C@H](C(C)C)C(O)=O)S(=O)(=O)c2ccc(cc2)-c2ccccc2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O |r|
Show InChI InChI=1S/C33H43N3O12S2/c1-19(2)27(31(40)41)36(50(42,43)25-14-12-24(13-15-25)23-10-8-7-9-11-23)17-16-34-33(49)35-18-26-28(45-20(3)37)29(46-21(4)38)30(47-22(5)39)32(44-6)48-26/h7-15,19,26-30,32H,16-18H2,1-6H3,(H,40,41)(H2,34,35,49)/t26-,27-,28-,29+,30-,32-/m1/s1
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n/an/a 20n/an/an/an/an/an/a



University of Pisa

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MMP12 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate preincubated for 3 hrs followed by substrate ad...

Bioorg Med Chem 26: 5804-5815 (2018)


Article DOI: 10.1016/j.bmc.2018.10.024
BindingDB Entry DOI: 10.7270/Q2SN0CPT
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM24064
PNG
(L-706,000 | L-706000 | MK-499 | N-[(4R)-1'-[(2R)-6...)
Show SMILES CS(=O)(=O)Nc1ccc2OC3(CCN(CC3)[C@@H]3CCc4cc(ccc4C3)C#N)C[C@@H](O)c2c1 |r|
Show InChI InChI=1S/C25H29N3O4S/c1-33(30,31)27-20-5-7-24-22(14-20)23(29)15-25(32-24)8-10-28(11-9-25)21-6-4-18-12-17(16-26)2-3-19(18)13-21/h2-3,5,7,12,14,21,23,27,29H,4,6,8-11,13,15H2,1H3/t21-,23-/m1/s1
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n/an/a 21.4n/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Inhibition of human ERG channel in HEK293 cells by voltage-clamp method

Eur J Med Chem 43: 2479-88 (2008)


Article DOI: 10.1016/j.ejmech.2007.12.025
BindingDB Entry DOI: 10.7270/Q2542PTB
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50117930
PNG
((4-{1-[2-(6-Methyl-pyridin-2-yl)-ethyl]-piperidine...)
Show SMILES Cc1cccc(CCN2CCC(CC2)C(=O)c2ccc(NS(C)(=O)=O)cc2)n1
Show InChI InChI=1S/C21H27N3O3S/c1-16-4-3-5-19(22-16)12-15-24-13-10-18(11-14-24)21(25)17-6-8-20(9-7-17)23-28(2,26)27/h3-9,18,23H,10-15H2,1-2H3
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n/an/a 22.9n/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Inhibition of human ERG channel in HEK293 cells by voltage-clamp method

Eur J Med Chem 43: 2479-88 (2008)


Article DOI: 10.1016/j.ejmech.2007.12.025
BindingDB Entry DOI: 10.7270/Q2542PTB
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Mus musculus (Mouse))		BDBM50430956
PNG
(CHEMBL2337405)
Show SMILES Cc1c(CCOCCCO[N+]([O-])=O)cc(-c2ccc(cc2)S(C)(=O)=O)n1-c1cccc(F)c1
Show InChI InChI=1S/C23H25FN2O6S/c1-17-19(11-14-31-12-4-13-32-26(27)28)15-23(25(17)21-6-3-5-20(24)16-21)18-7-9-22(10-8-18)33(2,29)30/h3,5-10,15-16H,4,11-14H2,1-2H3
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n/an/a 23n/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli lipopolysaccharide-induced COX2 activity in mouse J774 cells assessed as decrease in PGE2 levels after 24 hrs by RIA

J Med Chem 56: 3191-206 (2013)


Article DOI: 10.1021/jm301370e
BindingDB Entry DOI: 10.7270/Q2JS9RSB
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Mus musculus (Mouse))		BDBM50361592
PNG
(CHEMBL1939511 | US9162979, 8-II)
Show SMILES Cc1c(CC(=O)OCCCO)cc(-c2ccc(cc2)S(C)(=O)=O)n1-c1cccc(F)c1
Show InChI InChI=1S/C23H24FNO5S/c1-16-18(14-23(27)30-12-4-11-26)13-22(25(16)20-6-3-5-19(24)15-20)17-7-9-21(10-8-17)31(2,28)29/h3,5-10,13,15,26H,4,11-12,14H2,1-2H3
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n/an/a 23n/an/an/an/an/an/a



Universit£"Sapienza"

Curated by ChEMBL


Assay Description
Inhibition of COX-2-mediated PGE2 production in LPS-stimulated mouse J774 cells after 24 hrs by radioimmunoassay

J Med Chem 54: 7759-71 (2011)


Article DOI: 10.1021/jm200715n
BindingDB Entry DOI: 10.7270/Q2W37WR0
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Mus musculus (Mouse))		BDBM50430954
PNG
(CHEMBL2337407 | US9162979, 36-II)
Show SMILES Cc1c(CCOCCO)cc(-c2ccc(cc2)S(C)(=O)=O)n1-c1ccccc1
Show InChI InChI=1S/C22H25NO4S/c1-17-19(12-14-27-15-13-24)16-22(23(17)20-6-4-3-5-7-20)18-8-10-21(11-9-18)28(2,25)26/h3-11,16,24H,12-15H2,1-2H3
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n/an/a 27n/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli lipopolysaccharide-induced COX2 activity in mouse J774 cells assessed as decrease in PGE2 levels after 24 hrs by RIA

J Med Chem 56: 3191-206 (2013)


Article DOI: 10.1021/jm301370e
BindingDB Entry DOI: 10.7270/Q2JS9RSB
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Mus musculus (Mouse))		BDBM50361588
PNG
(CHEMBL1939675)
Show SMILES CSc1ccc(cc1)-n1c(C)c(CC(=O)OCCCO[N+]([O-])=O)cc1-c1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1S/C24H26N2O7S2/c1-17-19(16-24(27)32-13-4-14-33-26(28)29)15-23(18-5-11-22(12-6-18)35(3,30)31)25(17)20-7-9-21(34-2)10-8-20/h5-12,15H,4,13-14,16H2,1-3H3
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n/an/a 27n/an/an/an/an/an/a



Universit£"Sapienza"

Curated by ChEMBL


Assay Description
Inhibition of COX-2-mediated PGE2 production in LPS-stimulated mouse J774 cells after 24 hrs by radioimmunoassay

J Med Chem 54: 7759-71 (2011)


Article DOI: 10.1021/jm200715n
BindingDB Entry DOI: 10.7270/Q2W37WR0
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Mus musculus (Mouse))		BDBM50430959
PNG
(CHEMBL2337401)
Show SMILES Cc1c(CCOCCO[N+]([O-])=O)cc(-c2ccc(cc2)S(C)(=O)=O)n1-c1cccc(F)c1
Show InChI InChI=1S/C22H23FN2O6S/c1-16-18(10-11-30-12-13-31-25(26)27)14-22(24(16)20-5-3-4-19(23)15-20)17-6-8-21(9-7-17)32(2,28)29/h3-9,14-15H,10-13H2,1-2H3
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n/an/a 27n/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli lipopolysaccharide-induced COX2 activity in mouse J774 cells assessed as decrease in PGE2 levels after 24 hrs by RIA

J Med Chem 56: 3191-206 (2013)


Article DOI: 10.1021/jm301370e
BindingDB Entry DOI: 10.7270/Q2JS9RSB
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50117925
PNG
(1-(4-fluorobenzyl)-N-(piperidin-4-yl)-1H-benzo[d]i...)
Show SMILES Fc1ccc(Cn2c(NC3CCNCC3)nc3ccccc23)cc1
Show InChI InChI=1S/C19H21FN4/c20-15-7-5-14(6-8-15)13-24-18-4-2-1-3-17(18)23-19(24)22-16-9-11-21-12-10-16/h1-8,16,21H,9-13H2,(H,22,23)
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n/an/a 27.5n/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Inhibition of human ERG channel in HEK293 cells by voltage-clamp method

Eur J Med Chem 43: 2479-88 (2008)


Article DOI: 10.1016/j.ejmech.2007.12.025
BindingDB Entry DOI: 10.7270/Q2542PTB
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Mus musculus (Mouse))		BDBM50361585
PNG
(CHEMBL1939672)
Show SMILES Cc1c(CC(=O)OCCO[N+]([O-])=O)cc(-c2ccc(cc2)S(C)(=O)=O)n1-c1ccc(F)cc1
Show InChI InChI=1S/C22H21FN2O7S/c1-15-17(14-22(26)31-11-12-32-25(27)28)13-21(24(15)19-7-5-18(23)6-8-19)16-3-9-20(10-4-16)33(2,29)30/h3-10,13H,11-12,14H2,1-2H3
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n/an/a 29n/an/an/an/an/an/a



Universit£"Sapienza"

Curated by ChEMBL


Assay Description
Inhibition of COX-2-mediated PGE2 production in LPS-stimulated mouse J774 cells after 24 hrs by radioimmunoassay

J Med Chem 54: 7759-71 (2011)


Article DOI: 10.1021/jm200715n
BindingDB Entry DOI: 10.7270/Q2W37WR0
More data for this
Ligand-Target Pair
Matrix metalloproteinase-9


(Homo sapiens (Human))		BDBM50466706
PNG
(CHEMBL4291027)
Show SMILES CO[C@@H]1O[C@H](CNC(=S)NCCN([C@H](C(C)C)C(O)=O)S(=O)(=O)c2ccc(cc2)-c2ccccc2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O |r|
Show InChI InChI=1S/C33H43N3O12S2/c1-19(2)27(31(40)41)36(50(42,43)25-14-12-24(13-15-25)23-10-8-7-9-11-23)17-16-34-33(49)35-18-26-28(45-20(3)37)29(46-21(4)38)30(47-22(5)39)32(44-6)48-26/h7-15,19,26-30,32H,16-18H2,1-6H3,(H,40,41)(H2,34,35,49)/t26-,27-,28-,29+,30-,32-/m1/s1
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n/an/a 32n/an/an/an/an/an/a



University of Pisa

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MMP9 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate preincubated for 3 hrs followed by substrate add...

Bioorg Med Chem 26: 5804-5815 (2018)


Article DOI: 10.1016/j.bmc.2018.10.024
BindingDB Entry DOI: 10.7270/Q2SN0CPT
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50017705
PNG
(1-(1-(4-(4-fluorophenyl)-4-oxobutyl)-1,2,3,6-tetra...)
Show SMILES Fc1ccc(cc1)C(=O)CCCN1CCC(=CC1)n1c2ccccc2[nH]c1=O |c:16|
Show InChI InChI=1S/C22H22FN3O2/c23-17-9-7-16(8-10-17)21(27)6-3-13-25-14-11-18(12-15-25)26-20-5-2-1-4-19(20)24-22(26)28/h1-2,4-5,7-11H,3,6,12-15H2,(H,24,28)
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n/an/a 32.4n/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Inhibition of human ERG channel in HEK293 cells by voltage-clamp method

Eur J Med Chem 43: 2479-88 (2008)


Article DOI: 10.1016/j.ejmech.2007.12.025
BindingDB Entry DOI: 10.7270/Q2542PTB
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Mus musculus (Mouse))		BDBM50361586
PNG
(CHEMBL1939673)
Show SMILES Cc1c(CC(=O)OCCCO[N+]([O-])=O)cc(-c2ccc(cc2)S(C)(=O)=O)n1-c1ccc(F)cc1
Show InChI InChI=1S/C23H23FN2O7S/c1-16-18(15-23(27)32-12-3-13-33-26(28)29)14-22(25(16)20-8-6-19(24)7-9-20)17-4-10-21(11-5-17)34(2,30)31/h4-11,14H,3,12-13,15H2,1-2H3
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n/an/a 37n/an/an/an/an/an/a



Universit£"Sapienza"

Curated by ChEMBL


Assay Description
Inhibition of COX-2-mediated PGE2 production in LPS-stimulated mouse J774 cells after 24 hrs by radioimmunoassay

J Med Chem 54: 7759-71 (2011)


Article DOI: 10.1021/jm200715n
BindingDB Entry DOI: 10.7270/Q2W37WR0
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Mus musculus (Mouse))		BDBM50361593
PNG
(CHEMBL1939512 | US9162979, 2-II)
Show SMILES Cc1c(CC(=O)OCCO)cc(-c2ccc(cc2)S(C)(=O)=O)n1-c1ccc(F)cc1
Show InChI InChI=1S/C22H22FNO5S/c1-15-17(14-22(26)29-12-11-25)13-21(24(15)19-7-5-18(23)6-8-19)16-3-9-20(10-4-16)30(2,27)28/h3-10,13,25H,11-12,14H2,1-2H3
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n/an/a 39n/an/an/an/an/an/a



Universit£"Sapienza"

Curated by ChEMBL


Assay Description
Inhibition of COX-2-mediated PGE2 production in LPS-stimulated mouse J774 cells after 24 hrs by radioimmunoassay

J Med Chem 54: 7759-71 (2011)


Article DOI: 10.1021/jm200715n
BindingDB Entry DOI: 10.7270/Q2W37WR0
More data for this
Ligand-Target Pair
Calcium-activated potassium channel subunit alpha-1


(Rattus norvegicus)		BDBM50412339
PNG
(CHEMBL496460)
Show SMILES COc1ccc(Br)cc1C1Sc2ccc(cc2NC1=O)C(F)(F)F
Show InChI InChI=1S/C16H11BrF3NO2S/c1-23-12-4-3-9(17)7-10(12)14-15(22)21-11-6-8(16(18,19)20)2-5-13(11)24-14/h2-7,14H,1H3,(H,21,22)
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n/an/a 39.8n/an/an/an/an/an/a



Universit£ degli Studi di Pisa

Curated by ChEMBL


Assay Description
Activation of large-conductance calcium-activated potassium channel-mediated vasorelaxation in endothelium-denuded normotensive Wistar rat thoracic a...

J Med Chem 51: 5085-92 (2008)


Article DOI: 10.1021/jm701605f
BindingDB Entry DOI: 10.7270/Q2R49S16
More data for this
Ligand-Target Pair
Macrophage metalloelastase


(Homo sapiens (Human))		BDBM50466703
PNG
(CHEMBL4285838)
Show SMILES CC(C)[C@@H](N(CCNC(=S)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)S(=O)(=O)c1ccc(cc1)-c1ccccc1)C(O)=O |r|
Show InChI InChI=1S/C28H38N4O9S2/c1-16(2)23(27(37)38)32(43(39,40)20-11-9-19(10-12-20)18-7-5-4-6-8-18)14-13-29-28(42)31-26-22(30-17(3)34)25(36)24(35)21(15-33)41-26/h4-12,16,21-26,33,35-36H,13-15H2,1-3H3,(H,30,34)(H,37,38)(H2,29,31,42)/t21-,22-,23-,24-,25-,26-/m1/s1
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n/an/a 40n/an/an/an/an/an/a



University of Pisa

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MMP12 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate preincubated for 3 hrs followed by substrate ad...

Bioorg Med Chem 26: 5804-5815 (2018)


Article DOI: 10.1016/j.bmc.2018.10.024
BindingDB Entry DOI: 10.7270/Q2SN0CPT
More data for this
Ligand-Target Pair
Macrophage metalloelastase


(Homo sapiens (Human))		BDBM50466696
PNG
(CHEMBL4286237)
Show SMILES CO[C@@H]1O[C@H](CN([C@H](C(C)C)C(O)=O)S(=O)(=O)c2ccc(cc2)-c2ccccc2)[C@@H](O)[C@H](O)[C@H]1NC(C)=O |r|
Show InChI InChI=1S/C26H34N2O9S/c1-15(2)22(25(32)33)28(14-20-23(30)24(31)21(27-16(3)29)26(36-4)37-20)38(34,35)19-12-10-18(11-13-19)17-8-6-5-7-9-17/h5-13,15,20-24,26,30-31H,14H2,1-4H3,(H,27,29)(H,32,33)/t20-,21-,22-,23-,24-,26-/m1/s1
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n/an/a 41n/an/an/an/an/an/a



University of Pisa

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MMP12 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate preincubated for 3 hrs followed by substrate ad...

Bioorg Med Chem 26: 5804-5815 (2018)


Article DOI: 10.1016/j.bmc.2018.10.024
BindingDB Entry DOI: 10.7270/Q2SN0CPT
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Mus musculus (Mouse))		BDBM50361583
PNG
(CHEMBL1939669)
Show SMILES Cc1c(CC(=O)OCCCO[N+]([O-])=O)cc(-c2ccc(cc2)S(C)(=O)=O)n1-c1ccccc1
Show InChI InChI=1S/C23H24N2O7S/c1-17-19(16-23(26)31-13-6-14-32-25(27)28)15-22(24(17)20-7-4-3-5-8-20)18-9-11-21(12-10-18)33(2,29)30/h3-5,7-12,15H,6,13-14,16H2,1-2H3
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n/an/a 42n/an/an/an/an/an/a



Universit£"Sapienza"

Curated by ChEMBL


Assay Description
Inhibition of COX-2-mediated PGE2 production in LPS-stimulated mouse J774 cells after 24 hrs by radioimmunoassay

J Med Chem 54: 7759-71 (2011)


Article DOI: 10.1021/jm200715n
BindingDB Entry DOI: 10.7270/Q2W37WR0
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Mus musculus (Mouse))		BDBM50361582
PNG
(CHEMBL1939668)
Show SMILES Cc1c(CC(=O)OCCO[N+]([O-])=O)cc(-c2ccc(cc2)S(C)(=O)=O)n1-c1ccccc1
Show InChI InChI=1S/C22H22N2O7S/c1-16-18(15-22(25)30-12-13-31-24(26)27)14-21(23(16)19-6-4-3-5-7-19)17-8-10-20(11-9-17)32(2,28)29/h3-11,14H,12-13,15H2,1-2H3
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n/an/a 43n/an/an/an/an/an/a



Universit£"Sapienza"

Curated by ChEMBL


Assay Description
Inhibition of COX-2-mediated PGE2 production in LPS-stimulated mouse J774 cells after 24 hrs by radioimmunoassay

J Med Chem 54: 7759-71 (2011)


Article DOI: 10.1021/jm200715n
BindingDB Entry DOI: 10.7270/Q2W37WR0
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Mus musculus (Mouse))		BDBM185732
PNG
(US9162979, 27-II)
Show SMILES Cc1c(CC(=O)NCCCO)cc(-c2ccc(cc2)S(C)(=O)=O)n1-c1cccc(F)c1
Show InChI InChI=1S/C23H25FN2O4S/c1-16-18(14-23(28)25-11-4-12-27)13-22(26(16)20-6-3-5-19(24)15-20)17-7-9-21(10-8-17)31(2,29)30/h3,5-10,13,15,27H,4,11-12,14H2,1-2H3,(H,25,28)
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n/an/a 45n/an/an/an/an/an/a



Universit£ degli Studi di Roma "La Sapienza"

Curated by ChEMBL


Assay Description
Inhibition of LPS-induced COX-2 in mouse J774 cells using arachidonic acid as substrate assessed as inhibition of prostaglandin E2 production preincu...

Bioorg Med Chem 22: 772-86 (2014)


Article DOI: 10.1016/j.bmc.2013.12.008
BindingDB Entry DOI: 10.7270/Q2K0777K
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Mus musculus (Mouse))		BDBM50430953
PNG
(CHEMBL2337408 | US9162979, 38-II)
Show SMILES Cc1c(CCOCCO)cc(-c2ccc(cc2)S(C)(=O)=O)n1-c1cccc(F)c1
Show InChI InChI=1S/C22H24FNO4S/c1-16-18(10-12-28-13-11-25)14-22(24(16)20-5-3-4-19(23)15-20)17-6-8-21(9-7-17)29(2,26)27/h3-9,14-15,25H,10-13H2,1-2H3
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n/an/a 46n/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli lipopolysaccharide-induced COX2 activity in mouse J774 cells assessed as decrease in PGE2 levels after 24 hrs by RIA

J Med Chem 56: 3191-206 (2013)


Article DOI: 10.1021/jm301370e
BindingDB Entry DOI: 10.7270/Q2JS9RSB
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Mus musculus (Mouse))		BDBM50495265
PNG
(CHEMBL3104552)
Show SMILES Cc1c(cc(-c2ccc(cc2)S(C)(=O)=O)n1-c1cccc(F)c1)C(N)C(=O)NCCCO
Show InChI InChI=1S/C23H26FN3O4S/c1-15-20(22(25)23(29)26-11-4-12-28)14-21(27(15)18-6-3-5-17(24)13-18)16-7-9-19(10-8-16)32(2,30)31/h3,5-10,13-14,22,28H,4,11-12,25H2,1-2H3,(H,26,29)
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n/an/a 47n/an/an/an/an/an/a



Universit£ degli Studi di Roma "La Sapienza"

Curated by ChEMBL


Assay Description
Inhibition of LPS-induced COX-2 in mouse J774 cells using arachidonic acid as substrate assessed as inhibition of prostaglandin E2 production preincu...

Bioorg Med Chem 22: 772-86 (2014)


Article DOI: 10.1016/j.bmc.2013.12.008
BindingDB Entry DOI: 10.7270/Q2K0777K
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50031720
PNG
((Dofetilide) N-[4-(2-{[2-(4-Methanesulfonylamino-p...)
Show SMILES CN(CCOc1ccc(NS(C)(=O)=O)cc1)CCc1ccc(NS(C)(=O)=O)cc1
Show InChI InChI=1S/C19H27N3O5S2/c1-22(13-12-16-4-6-17(7-5-16)20-28(2,23)24)14-15-27-19-10-8-18(9-11-19)21-29(3,25)26/h4-11,20-21H,12-15H2,1-3H3
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n/an/a 49.0n/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Inhibition of human ERG channel in HEK293 cells by voltage-clamp method

Eur J Med Chem 43: 2479-88 (2008)


Article DOI: 10.1016/j.ejmech.2007.12.025
BindingDB Entry DOI: 10.7270/Q2542PTB
More data for this
Ligand-Target Pair
Macrophage metalloelastase


(Homo sapiens (Human))		BDBM50466701
PNG
(CHEMBL4290729)
Show SMILES CO[C@@H]1O[C@H](CN([C@H](C(C)C)C(O)=O)S(=O)(=O)c2ccc(cc2)-c2ccccc2)[C@@H](O)[C@H](O)[C@H]1O |r|
Show InChI InChI=1S/C24H31NO9S/c1-14(2)19(23(29)30)25(13-18-20(26)21(27)22(28)24(33-3)34-18)35(31,32)17-11-9-16(10-12-17)15-7-5-4-6-8-15/h4-12,14,18-22,24,26-28H,13H2,1-3H3,(H,29,30)/t18-,19-,20-,21+,22-,24-/m1/s1
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n/an/a 51n/an/an/an/an/an/a



University of Pisa

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MMP12 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate preincubated for 3 hrs followed by substrate ad...

Bioorg Med Chem 26: 5804-5815 (2018)


Article DOI: 10.1016/j.bmc.2018.10.024
BindingDB Entry DOI: 10.7270/Q2SN0CPT
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Mus musculus (Mouse))		BDBM50495257
PNG
(CHEMBL3104549)
Show SMILES Cc1c(cc(-c2ccc(cc2)S(C)(=O)=O)n1-c1cccc(F)c1)C(N)C(=O)NCCO[N+]([O-])=O
Show InChI InChI=1S/C22H23FN4O6S/c1-14-19(21(24)22(28)25-10-11-33-27(29)30)13-20(26(14)17-5-3-4-16(23)12-17)15-6-8-18(9-7-15)34(2,31)32/h3-9,12-13,21H,10-11,24H2,1-2H3,(H,25,28)
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n/an/a 54n/an/an/an/an/an/a



Universit£ degli Studi di Roma "La Sapienza"

Curated by ChEMBL


Assay Description
Inhibition of LPS-induced COX-2 in mouse J774 cells using arachidonic acid as substrate assessed as inhibition of prostaglandin E2 production preincu...

Bioorg Med Chem 22: 772-86 (2014)


Article DOI: 10.1016/j.bmc.2013.12.008
BindingDB Entry DOI: 10.7270/Q2K0777K
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Mus musculus (Mouse))		BDBM50361594
PNG
(CHEMBL1939513)
Show SMILES Cc1c(CC(=O)OCCCO)cc(-c2ccc(cc2)S(C)(=O)=O)n1-c1ccc(F)cc1
Show InChI InChI=1S/C23H24FNO5S/c1-16-18(15-23(27)30-13-3-12-26)14-22(25(16)20-8-6-19(24)7-9-20)17-4-10-21(11-5-17)31(2,28)29/h4-11,14,26H,3,12-13,15H2,1-2H3
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n/an/a 56n/an/an/an/an/an/a



Universit£"Sapienza"

Curated by ChEMBL


Assay Description
Inhibition of COX-2-mediated PGE2 production in LPS-stimulated mouse J774 cells after 24 hrs by radioimmunoassay

J Med Chem 54: 7759-71 (2011)


Article DOI: 10.1021/jm200715n
BindingDB Entry DOI: 10.7270/Q2W37WR0
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50241107
PNG
(1-(3-(4-(5-chloro-2-oxo-2,3-dihydrobenzo[d]imidazo...)
Show SMILES Clc1ccc2n(C3CCN(CCCn4c5ccccc5[nH]c4=O)CC3)c(=O)[nH]c2c1
Show InChI InChI=1S/C22H24ClN5O2/c23-15-6-7-20-18(14-15)25-22(30)28(20)16-8-12-26(13-9-16)10-3-11-27-19-5-2-1-4-17(19)24-21(27)29/h1-2,4-7,14,16H,3,8-13H2,(H,24,29)(H,25,30)
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n/an/a 57.5n/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Inhibition of human ERG channel in HEK293 cells by voltage-clamp method

Eur J Med Chem 43: 2479-88 (2008)


Article DOI: 10.1016/j.ejmech.2007.12.025
BindingDB Entry DOI: 10.7270/Q2542PTB
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Mus musculus (Mouse))		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 61n/an/an/an/an/an/a



Universit£"Sapienza"

Curated by ChEMBL


Assay Description
Inhibition of COX-2-mediated PGE2 production in LPS-stimulated mouse J774 cells after 24 hrs by radioimmunoassay

J Med Chem 54: 7759-71 (2011)


Article DOI: 10.1021/jm200715n
BindingDB Entry DOI: 10.7270/Q2W37WR0
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Macrophage metalloelastase


(Homo sapiens (Human))		BDBM50466702
PNG
(CHEMBL4279699)
Show SMILES CO[C@@H]1O[C@H](CNC(=S)NCCN([C@H](C(C)C)C(O)=O)S(=O)(=O)c2ccc(cc2)-c2ccccc2)[C@@H](O)[C@H](O)[C@H]1O |r|
Show InChI InChI=1S/C27H37N3O9S2/c1-16(2)21(25(34)35)30(41(36,37)19-11-9-18(10-12-19)17-7-5-4-6-8-17)14-13-28-27(40)29-15-20-22(31)23(32)24(33)26(38-3)39-20/h4-12,16,20-24,26,31-33H,13-15H2,1-3H3,(H,34,35)(H2,28,29,40)/t20-,21-,22-,23+,24-,26-/m1/s1
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n/an/a 65n/an/an/an/an/an/a



University of Pisa

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MMP12 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate preincubated for 3 hrs followed by substrate ad...

Bioorg Med Chem 26: 5804-5815 (2018)


Article DOI: 10.1016/j.bmc.2018.10.024
BindingDB Entry DOI: 10.7270/Q2SN0CPT
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Mus musculus (Mouse))		BDBM185731
PNG
(US9162979, 26-II)
Show SMILES Cc1c(CC(=O)NCCCO)cc(-c2ccc(cc2)S(C)(=O)=O)n1-c1ccc(F)cc1
Show InChI InChI=1S/C23H25FN2O4S/c1-16-18(15-23(28)25-12-3-13-27)14-22(26(16)20-8-6-19(24)7-9-20)17-4-10-21(11-5-17)31(2,29)30/h4-11,14,27H,3,12-13,15H2,1-2H3,(H,25,28)
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n/an/a 68n/an/an/an/an/an/a



Universit£ degli Studi di Roma "La Sapienza"

Curated by ChEMBL


Assay Description
Inhibition of LPS-induced COX-2 in mouse J774 cells using arachidonic acid as substrate assessed as inhibition of prostaglandin E2 production preincu...

Bioorg Med Chem 22: 772-86 (2014)


Article DOI: 10.1016/j.bmc.2013.12.008
BindingDB Entry DOI: 10.7270/Q2K0777K
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Mus musculus (Mouse))		BDBM50495266
PNG
(CHEMBL3104545)
Show SMILES Cc1c(CC(=O)NC(CO)C(O)=O)cc(-c2ccc(cc2)S(C)(=O)=O)n1-c1cccc(F)c1
Show InChI InChI=1S/C23H23FN2O6S/c1-14-16(11-22(28)25-20(13-27)23(29)30)10-21(26(14)18-5-3-4-17(24)12-18)15-6-8-19(9-7-15)33(2,31)32/h3-10,12,20,27H,11,13H2,1-2H3,(H,25,28)(H,29,30)
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n/an/a 68n/an/an/an/an/an/a



Universit£ degli Studi di Roma "La Sapienza"

Curated by ChEMBL


Assay Description
Inhibition of LPS-induced COX-2 in mouse J774 cells using arachidonic acid as substrate assessed as inhibition of prostaglandin E2 production preincu...

Bioorg Med Chem 22: 772-86 (2014)


Article DOI: 10.1016/j.bmc.2013.12.008
BindingDB Entry DOI: 10.7270/Q2K0777K
More data for this
Ligand-Target Pair
Macrophage metalloelastase


(Homo sapiens (Human))		BDBM50466700
PNG
(CHEMBL4289657)
Show SMILES CO[C@@H]1O[C@H](CN([C@H](C(C)C)C(O)=O)S(=O)(=O)c2ccc(cc2)-c2ccccc2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1NC(C)=O |r|
Show InChI InChI=1S/C30H38N2O11S/c1-17(2)26(29(36)37)32(44(38,39)23-14-12-22(13-15-23)21-10-8-7-9-11-21)16-24-27(41-19(4)34)28(42-20(5)35)25(31-18(3)33)30(40-6)43-24/h7-15,17,24-28,30H,16H2,1-6H3,(H,31,33)(H,36,37)/t24-,25-,26-,27-,28-,30-/m1/s1
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n/an/a 83n/an/an/an/an/an/a



University of Pisa

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MMP12 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate preincubated for 3 hrs followed by substrate ad...

Bioorg Med Chem 26: 5804-5815 (2018)


Article DOI: 10.1016/j.bmc.2018.10.024
BindingDB Entry DOI: 10.7270/Q2SN0CPT
More data for this
Ligand-Target Pair
Macrophage metalloelastase


(Homo sapiens (Human))		BDBM50466697
PNG
(CHEMBL4294130)
Show SMILES CO[C@@H]1O[C@H](CN([C@H](C(C)C)C(O)=O)S(=O)(=O)c2ccc(cc2)-c2ccccc2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O |r|
Show InChI InChI=1S/C30H37NO12S/c1-17(2)25(29(35)36)31(44(37,38)23-14-12-22(13-15-23)21-10-8-7-9-11-21)16-24-26(40-18(3)32)27(41-19(4)33)28(42-20(5)34)30(39-6)43-24/h7-15,17,24-28,30H,16H2,1-6H3,(H,35,36)/t24-,25-,26-,27+,28-,30-/m1/s1
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n/an/a 84n/an/an/an/an/an/a



University of Pisa

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MMP12 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate preincubated for 3 hrs followed by substrate ad...

Bioorg Med Chem 26: 5804-5815 (2018)


Article DOI: 10.1016/j.bmc.2018.10.024
BindingDB Entry DOI: 10.7270/Q2SN0CPT
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Mus musculus (Mouse))		BDBM50361595
PNG
(CHEMBL1939514 | US9162979, 5-II)
Show SMILES CSc1ccc(cc1)-n1c(C)c(CC(=O)OCCO)cc1-c1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1S/C23H25NO5S2/c1-16-18(15-23(26)29-13-12-25)14-22(17-4-10-21(11-5-17)31(3,27)28)24(16)19-6-8-20(30-2)9-7-19/h4-11,14,25H,12-13,15H2,1-3H3
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n/an/a 85n/an/an/an/an/an/a



Universit£"Sapienza"

Curated by ChEMBL


Assay Description
Inhibition of COX-2-mediated PGE2 production in LPS-stimulated mouse J774 cells after 24 hrs by radioimmunoassay

J Med Chem 54: 7759-71 (2011)


Article DOI: 10.1021/jm200715n
BindingDB Entry DOI: 10.7270/Q2W37WR0
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Mus musculus (Mouse))		BDBM50361579
PNG
(CHEMBL1939680 | US9162979, 3-II)
Show SMILES Cc1c(CC(=O)OCCO)cc(-c2ccc(cc2)S(C)(=O)=O)n1-c1cccc(F)c1
Show InChI InChI=1S/C22H22FNO5S/c1-15-17(13-22(26)29-11-10-25)12-21(24(15)19-5-3-4-18(23)14-19)16-6-8-20(9-7-16)30(2,27)28/h3-9,12,14,25H,10-11,13H2,1-2H3
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n/an/a 85n/an/an/an/an/an/a



Universit£"Sapienza"

Curated by ChEMBL


Assay Description
Inhibition of COX-2-mediated PGE2 production in LPS-stimulated mouse J774 cells after 24 hrs by radioimmunoassay

J Med Chem 54: 7759-71 (2011)


Article DOI: 10.1021/jm200715n
BindingDB Entry DOI: 10.7270/Q2W37WR0
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Mus musculus (Mouse))		BDBM185735
PNG
(US9162979, 32-II)
Show SMILES Cc1c(CC(=O)NC(CCO)C(O)=O)cc(-c2ccc(cc2)S(C)(=O)=O)n1-c1ccc(F)cc1
Show InChI InChI=1S/C24H25FN2O6S/c1-15-17(14-23(29)26-21(11-12-28)24(30)31)13-22(27(15)19-7-5-18(25)6-8-19)16-3-9-20(10-4-16)34(2,32)33/h3-10,13,21,28H,11-12,14H2,1-2H3,(H,26,29)(H,30,31)
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n/an/a 86n/an/an/an/an/an/a



Universit£ degli Studi di Roma "La Sapienza"

Curated by ChEMBL


Assay Description
Inhibition of LPS-induced COX-2 in mouse J774 cells using arachidonic acid as substrate assessed as inhibition of prostaglandin E2 production preincu...

Bioorg Med Chem 22: 772-86 (2014)


Article DOI: 10.1016/j.bmc.2013.12.008
BindingDB Entry DOI: 10.7270/Q2K0777K
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Mus musculus (Mouse))		BDBM50430947
PNG
(CHEMBL2337409 | US9162979, 37-II)
Show SMILES Cc1c(CCOCCO)cc(-c2ccc(cc2)S(C)(=O)=O)n1-c1ccc(F)cc1
Show InChI InChI=1S/C22H24FNO4S/c1-16-18(11-13-28-14-12-25)15-22(24(16)20-7-5-19(23)6-8-20)17-3-9-21(10-4-17)29(2,26)27/h3-10,15,25H,11-14H2,1-2H3
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n/an/a 89n/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli lipopolysaccharide-induced COX2 activity in mouse J774 cells assessed as decrease in PGE2 levels after 24 hrs by RIA

J Med Chem 56: 3191-206 (2013)


Article DOI: 10.1021/jm301370e
BindingDB Entry DOI: 10.7270/Q2JS9RSB
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Mus musculus (Mouse))		BDBM50361591
PNG
(CHEMBL1939678 | US9162979, 1-II)
Show SMILES Cc1c(CC(=O)OCCO)cc(-c2ccc(cc2)S(C)(=O)=O)n1-c1ccccc1
Show InChI InChI=1S/C22H23NO5S/c1-16-18(15-22(25)28-13-12-24)14-21(23(16)19-6-4-3-5-7-19)17-8-10-20(11-9-17)29(2,26)27/h3-11,14,24H,12-13,15H2,1-2H3
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n/an/a 96n/an/an/an/an/an/a



Universit£"Sapienza"

Curated by ChEMBL


Assay Description
Inhibition of COX-2-mediated PGE2 production in LPS-stimulated mouse J774 cells after 24 hrs by radioimmunoassay

J Med Chem 54: 7759-71 (2011)


Article DOI: 10.1021/jm200715n
BindingDB Entry DOI: 10.7270/Q2W37WR0
More data for this
Ligand-Target Pair
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