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Compile Data Set for Download or QSAR

Found 24 hits Enz. Inhib. hit(s) with Target = 'Cytochrome c oxidase subunit 1'   
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
Cytochrome c oxidase subunit 1


(Homo sapiens (Human))		BDBM50343721
PNG
(3-(4-(4-(2-fluoro-4-methylphenyl)-5-(4-methoxyphen...)
Show SMILES COc1ccc(cc1)-c1cnc(nc1-c1ccc(C)cc1F)C(=O)N1CCN(CC1)c1cc(C(O)=O)c2ccccc2c1
Show InChI InChI=1S/C34H29FN4O4/c1-21-7-12-27(30(35)17-21)31-29(22-8-10-25(43-2)11-9-22)20-36-32(37-31)33(40)39-15-13-38(14-16-39)24-18-23-5-3-4-6-26(23)28(19-24)34(41)42/h3-12,17-20H,13-16H2,1-2H3,(H,41,42)
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n/an/a 130n/an/an/an/an/an/a



Merck& Co. Inc.

Curated by ChEMBL


Assay Description
Inhibition of COX1

Bioorg Med Chem Lett 21: 2911-5 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.069
BindingDB Entry DOI: 10.7270/Q2TB177X
More data for this
Ligand-Target Pair
Cytochrome c oxidase subunit 1


(Homo sapiens (Human))		BDBM50343722
PNG
(3-(4-(5-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-4-(2...)
Show SMILES Cc1ccc(c(F)c1)-c1nc(ncc1-c1ccc2OCCOc2c1)C(=O)N1CCN(CC1)c1cc(C(O)=O)c2ccccc2c1
Show InChI InChI=1S/C35H29FN4O5/c1-21-6-8-26(29(36)16-21)32-28(23-7-9-30-31(18-23)45-15-14-44-30)20-37-33(38-32)34(41)40-12-10-39(11-13-40)24-17-22-4-2-3-5-25(22)27(19-24)35(42)43/h2-9,16-20H,10-15H2,1H3,(H,42,43)
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n/an/a 240n/an/an/an/an/an/a



Merck& Co. Inc.

Curated by ChEMBL


Assay Description
Inhibition of COX1

Bioorg Med Chem Lett 21: 2911-5 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.069
BindingDB Entry DOI: 10.7270/Q2TB177X
More data for this
Ligand-Target Pair
Cytochrome c oxidase subunit 1


(Homo sapiens (Human))		BDBM50140321
PNG
((S)-2-[4-((1R,2S)-2-Hydroxy-cyclopentylmethyl)-phe...)
Show SMILES C[C@H](C(O)=O)c1ccc(C[C@H]2CCC[C@@H]2O)cc1
Show InChI InChI=1S/C15H20O3/c1-10(15(17)18)12-7-5-11(6-8-12)9-13-3-2-4-14(13)16/h5-8,10,13-14,16H,2-4,9H2,1H3,(H,17,18)/t10-,13+,14-/m0/s1
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n/an/a 280n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114258
BindingDB Entry DOI: 10.7270/Q2KS6WMX
More data for this
Ligand-Target Pair
Cytochrome c oxidase subunit 1


(Homo sapiens (Human))		BDBM50140321
PNG
((S)-2-[4-((1R,2S)-2-Hydroxy-cyclopentylmethyl)-phe...)
Show SMILES C[C@H](C(O)=O)c1ccc(C[C@H]2CCC[C@@H]2O)cc1
Show InChI InChI=1S/C15H20O3/c1-10(15(17)18)12-7-5-11(6-8-12)9-13-3-2-4-14(13)16/h5-8,10,13-14,16H,2-4,9H2,1H3,(H,17,18)/t10-,13+,14-/m0/s1
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n/an/a 500n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114258
BindingDB Entry DOI: 10.7270/Q2KS6WMX
More data for this
Ligand-Target Pair
Cytochrome c oxidase subunit 1


(Homo sapiens (Human))		BDBM50140321
PNG
((S)-2-[4-((1R,2S)-2-Hydroxy-cyclopentylmethyl)-phe...)
Show SMILES C[C@H](C(O)=O)c1ccc(C[C@H]2CCC[C@@H]2O)cc1
Show InChI InChI=1S/C15H20O3/c1-10(15(17)18)12-7-5-11(6-8-12)9-13-3-2-4-14(13)16/h5-8,10,13-14,16H,2-4,9H2,1H3,(H,17,18)/t10-,13+,14-/m0/s1
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n/an/a 1.47E+3n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114258
BindingDB Entry DOI: 10.7270/Q2KS6WMX
More data for this
Ligand-Target Pair
Cytochrome c oxidase subunit 1


(Ovis aries)		BDBM50513906
PNG
(CHEMBL4549769)
Show SMILES Cc1ccc(cc1C)-c1nn(-c2ccc(cc2)S(N)(=O)=O)c(=O)c2ccccc12
Show InChI InChI=1S/C22H19N3O3S/c1-14-7-8-16(13-15(14)2)21-19-5-3-4-6-20(19)22(26)25(24-21)17-9-11-18(12-10-17)29(23,27)28/h3-13H,1-2H3,(H2,23,27,28)
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n/an/a 6.00E+3n/an/an/an/an/an/a



Y. B. Chavan College of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of ovine COX1 preincubated for 5 mins followed by arachidonic acid addition and measured after 2 mins by colorimetric method

Bioorg Med Chem 27: 3979-3997 (2019)


Article DOI: 10.1016/j.bmc.2019.07.050
BindingDB Entry DOI: 10.7270/Q28W3HMG
More data for this
Ligand-Target Pair
Cytochrome c oxidase subunit 1


(Ovis aries)		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 6.50E+3n/an/an/an/an/an/a



Y. B. Chavan College of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of ovine COX1 preincubated for 5 mins followed by arachidonic acid addition and measured after 2 mins by colorimetric method

Bioorg Med Chem 27: 3979-3997 (2019)


Article DOI: 10.1016/j.bmc.2019.07.050
BindingDB Entry DOI: 10.7270/Q28W3HMG
More data for this
Ligand-Target Pair
Cytochrome c oxidase subunit 1


(Ovis aries)		BDBM50326826
PNG
(2-(4-acetamido)phenyl)-8-benzoyl-quinoline-4-carbo...)
Show SMILES CC(=O)Nc1ccc(cc1)-c1cc(C(O)=O)c2cccc(C(=O)c3ccccc3)c2n1
Show InChI InChI=1S/C25H18N2O4/c1-15(28)26-18-12-10-16(11-13-18)22-14-21(25(30)31)19-8-5-9-20(23(19)27-22)24(29)17-6-3-2-4-7-17/h2-14H,1H3,(H,26,28)(H,30,31)
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n/an/a 9.20E+3n/an/an/an/an/an/a



Shahid Beheshti University of Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of sheep COX1

Bioorg Med Chem 18: 5855-60 (2010)


Article DOI: 10.1016/j.bmc.2010.06.094
BindingDB Entry DOI: 10.7270/Q23J3D6V
More data for this
Ligand-Target Pair
Cytochrome c oxidase subunit 1


(Ovis aries)		BDBM50300870
PNG
(2-(4-(methylsulfonyl)phenyl)-quinoline-4-carboxyli...)
Show SMILES CS(=O)(=O)c1ccc(cc1)-c1cc(C(O)=O)c2ccccc2n1
Show InChI InChI=1S/C17H13NO4S/c1-23(21,22)12-8-6-11(7-9-12)16-10-14(17(19)20)13-4-2-3-5-15(13)18-16/h2-10H,1H3,(H,19,20)
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n/an/a 1.34E+4n/an/an/an/an/an/a



Shahid Beheshti University of Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of sheep COX1

Bioorg Med Chem 18: 5855-60 (2010)


Article DOI: 10.1016/j.bmc.2010.06.094
BindingDB Entry DOI: 10.7270/Q23J3D6V
More data for this
Ligand-Target Pair
Cytochrome c oxidase subunit 1


(Homo sapiens (Human))		BDBM22369
PNG
(4-(4-methanesulfonylphenyl)-3-phenyl-2,5-dihydrofu...)
Show SMILES CS(=O)(=O)c1ccc(cc1)C1=C(C(=O)OC1)c1ccccc1 |t:11|
Show InChI InChI=1S/C17H14O4S/c1-22(19,20)14-9-7-12(8-10-14)15-11-21-17(18)16(15)13-5-3-2-4-6-13/h2-10H,11H2,1H3
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n/an/a>1.50E+4n/an/an/an/an/an/a



National Institute of Pharmaceutical Education and Research (NIPER)

Curated by ChEMBL


Assay Description
Inhibition of COX1 (unknown origin)

Eur J Med Chem 182: (2019)


Article DOI: 10.1016/j.ejmech.2019.111601
BindingDB Entry DOI: 10.7270/Q20V8H5Q
More data for this
Ligand-Target Pair
Cytochrome c oxidase subunit 1


(Ovis aries)		BDBM50326828
PNG
(8-benzoyl-2-(4-(methylsulfonyl)phenyl)quinoline-4-...)
Show SMILES CS(=O)(=O)c1ccc(cc1)-c1cc(C(O)=O)c2cccc(C(=O)c3ccccc3)c2n1
Show InChI InChI=1S/C24H17NO5S/c1-31(29,30)17-12-10-15(11-13-17)21-14-20(24(27)28)18-8-5-9-19(22(18)25-21)23(26)16-6-3-2-4-7-16/h2-14H,1H3,(H,27,28)
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n/an/a 1.59E+4n/an/an/an/an/an/a



Shahid Beheshti University of Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of sheep COX1

Bioorg Med Chem 18: 5855-60 (2010)


Article DOI: 10.1016/j.bmc.2010.06.094
BindingDB Entry DOI: 10.7270/Q23J3D6V
More data for this
Ligand-Target Pair
Cytochrome c oxidase subunit 1


(Ovis aries)		BDBM50515745
PNG
(CHEMBL4474644)
Show SMILES CC(C)(C)OC(=O)N(C1=CC(=O)CCC1)c1ccc(Cl)cc1 |t:8|
Show InChI InChI=1S/C17H20ClNO3/c1-17(2,3)22-16(21)19(13-9-7-12(18)8-10-13)14-5-4-6-15(20)11-14/h7-11H,4-6H2,1-3H3
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n/an/a 1.78E+4n/an/an/an/an/an/a



National Institute of Pharmaceutical Education and Research (NIPER)

Curated by ChEMBL


Assay Description
Inhibition of ovine COX1 assessed as reduction in PGF2alpha incubated for 2 mins using arachidonic acid as substrate by ELISA

Eur J Med Chem 182: (2019)


Article DOI: 10.1016/j.ejmech.2019.111601
BindingDB Entry DOI: 10.7270/Q20V8H5Q
More data for this
Ligand-Target Pair
Cytochrome c oxidase subunit 1


(Ovis aries)		BDBM50326827
PNG
(2-(4-acetamido)phenyl)-6-benzoyl-quinoline-4-carbo...)
Show SMILES CC(=O)Nc1ccc(cc1)-c1cc(C(O)=O)c2cc(ccc2n1)C(=O)c1ccccc1
Show InChI InChI=1S/C25H18N2O4/c1-15(28)26-19-10-7-16(8-11-19)23-14-21(25(30)31)20-13-18(9-12-22(20)27-23)24(29)17-5-3-2-4-6-17/h2-14H,1H3,(H,26,28)(H,30,31)
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n/an/a 2.18E+4n/an/an/an/an/an/a



Shahid Beheshti University of Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of sheep COX1

Bioorg Med Chem 18: 5855-60 (2010)


Article DOI: 10.1016/j.bmc.2010.06.094
BindingDB Entry DOI: 10.7270/Q23J3D6V
More data for this
Ligand-Target Pair
Cytochrome c oxidase subunit 1


(Ovis aries)		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 2.43E+4n/an/an/an/an/an/a



Shahid Beheshti University of Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of sheep COX1

Bioorg Med Chem 18: 5855-60 (2010)


Article DOI: 10.1016/j.bmc.2010.06.094
BindingDB Entry DOI: 10.7270/Q23J3D6V
More data for this
Ligand-Target Pair
Cytochrome c oxidase subunit 1


(Ovis aries)		BDBM50326829
PNG
(6-benzoyl-2-(4-(methylsulfonyl)phenyl)quinoline-4-...)
Show SMILES CS(=O)(=O)c1ccc(cc1)-c1cc(C(O)=O)c2cc(ccc2n1)C(=O)c1ccccc1
Show InChI InChI=1S/C24H17NO5S/c1-31(29,30)18-10-7-15(8-11-18)22-14-20(24(27)28)19-13-17(9-12-21(19)25-22)23(26)16-5-3-2-4-6-16/h2-14H,1H3,(H,27,28)
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n/an/a 2.44E+4n/an/an/an/an/an/a



Shahid Beheshti University of Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of sheep COX1

Bioorg Med Chem 18: 5855-60 (2010)


Article DOI: 10.1016/j.bmc.2010.06.094
BindingDB Entry DOI: 10.7270/Q23J3D6V
More data for this
Ligand-Target Pair
Cytochrome c oxidase subunit 1


(Ovis aries)		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 2.73E+4n/an/an/an/an/an/a



National Institute of Pharmaceutical Education and Research (NIPER)

Curated by ChEMBL


Assay Description
Inhibition of ovine COX1 assessed as reduction in PGF2alpha incubated for 2 mins using arachidonic acid as substrate by ELISA

Eur J Med Chem 182: (2019)


Article DOI: 10.1016/j.ejmech.2019.111601
BindingDB Entry DOI: 10.7270/Q20V8H5Q
More data for this
Ligand-Target Pair
Cytochrome c oxidase subunit 1


(Ovis aries)		BDBM50524076
PNG
(CHEMBL4483707)
Show SMILES COC(=O)[C@@H](C)c1ccc2c(C)cc(O)c(C)c2c1 |r|
Show InChI InChI=1S/C16H18O3/c1-9-7-15(17)11(3)14-8-12(5-6-13(9)14)10(2)16(18)19-4/h5-8,10,17H,1-4H3/t10-/m0/s1
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n/an/a 3.10E+4n/an/an/an/an/an/a



Indian Institute of Integrative Medicine (CSIR)

Curated by ChEMBL


Assay Description
Inhibition of ovine COX1 assessed as reduction in prostaglandin E2 production incubated for 10 mins before arachidonic acid addition and measured aft...

J Nat Prod 82: 1710-1713 (2019)


Article DOI: 10.1021/acs.jnatprod.8b00318
BindingDB Entry DOI: 10.7270/Q2PR80DT
More data for this
Ligand-Target Pair
Cytochrome c oxidase subunit 1


(Ovis aries)		BDBM50515744
PNG
(CHEMBL4441570)
Show SMILES Clc1ccc(NC2=CC(=O)CCC2)cc1 |t:6|
Show InChI InChI=1S/C12H12ClNO/c13-9-4-6-10(7-5-9)14-11-2-1-3-12(15)8-11/h4-8,14H,1-3H2
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n/an/a 3.80E+4n/an/an/an/an/an/a



National Institute of Pharmaceutical Education and Research (NIPER)

Curated by ChEMBL


Assay Description
Inhibition of ovine COX1 assessed as reduction in PGF2alpha incubated for 2 mins using arachidonic acid as substrate by ELISA

Eur J Med Chem 182: (2019)


Article DOI: 10.1016/j.ejmech.2019.111601
BindingDB Entry DOI: 10.7270/Q20V8H5Q
More data for this
Ligand-Target Pair
Cytochrome c oxidase subunit 1


(Ovis aries)		BDBM50515743
PNG
(CHEMBL4448990)
Show SMILES CC(=O)N(C1=CC(=O)CCC1)c1ccc(Cl)cc1 |t:4|
Show InChI InChI=1S/C14H14ClNO2/c1-10(17)16(12-7-5-11(15)6-8-12)13-3-2-4-14(18)9-13/h5-9H,2-4H2,1H3
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n/an/a 3.99E+4n/an/an/an/an/an/a



National Institute of Pharmaceutical Education and Research (NIPER)

Curated by ChEMBL


Assay Description
Inhibition of ovine COX1 assessed as reduction in PGF2alpha incubated for 2 mins using arachidonic acid as substrate by ELISA

Eur J Med Chem 182: (2019)


Article DOI: 10.1016/j.ejmech.2019.111601
BindingDB Entry DOI: 10.7270/Q20V8H5Q
More data for this
Ligand-Target Pair
Cytochrome c oxidase subunit 1


(Ovis aries)		BDBM50326830
PNG
(2-(4-azido)phenyl)-8-benzoyl-quinoline-4-carboxyli...)
Show SMILES OC(=O)c1cc(nc2c(cccc12)C(=O)c1ccccc1)-c1ccc(cc1)N=[N+]=[N-]
Show InChI InChI=1S/C23H14N4O3/c24-27-26-16-11-9-14(10-12-16)20-13-19(23(29)30)17-7-4-8-18(21(17)25-20)22(28)15-5-2-1-3-6-15/h1-13H,(H,29,30)
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n/an/a 6.56E+4n/an/an/an/an/an/a



Shahid Beheshti University of Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of sheep COX1

Bioorg Med Chem 18: 5855-60 (2010)


Article DOI: 10.1016/j.bmc.2010.06.094
BindingDB Entry DOI: 10.7270/Q23J3D6V
More data for this
Ligand-Target Pair
Cytochrome c oxidase subunit 1


(Ovis aries)		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 9.62E+4n/an/an/an/an/an/a



Gedeon Richter Plc

Curated by ChEMBL


Assay Description
Inhibition of ovine cyclooxygenase 1

Bioorg Med Chem 16: 5322-30 (2008)


Article DOI: 10.1016/j.bmc.2008.02.088
BindingDB Entry DOI: 10.7270/Q2FT8KS9
More data for this
Ligand-Target Pair
Cytochrome c oxidase subunit 1


(Ovis aries)		BDBM50326831
PNG
(2-(4-azido)phenyl)-6-benzoyl-quinoline-4-carboxyli...)
Show SMILES OC(=O)c1cc(nc2ccc(cc12)C(=O)c1ccccc1)-c1ccc(cc1)N=[N+]=[N-]
Show InChI InChI=1S/C23H14N4O3/c24-27-26-17-9-6-14(7-10-17)21-13-19(23(29)30)18-12-16(8-11-20(18)25-21)22(28)15-4-2-1-3-5-15/h1-13H,(H,29,30)
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n/an/a>1.00E+5n/an/an/an/an/an/a



Shahid Beheshti University of Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of sheep COX1

Bioorg Med Chem 18: 5855-60 (2010)


Article DOI: 10.1016/j.bmc.2010.06.094
BindingDB Entry DOI: 10.7270/Q23J3D6V
More data for this
Ligand-Target Pair
Cytochrome c oxidase subunit 1


(Homo sapiens (Human))		BDBM50589148
PNG
(CHEMBL5187847)
Show SMILES COc1ccc(cc1)-c1nc(N2N=C(CCC2=O)c2ccc(F)cc2)n(C)c(=O)c1C#N |c:13|
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n/an/a 1.15E+5n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112946
BindingDB Entry DOI: 10.7270/Q2WW7NNP
More data for this
Ligand-Target Pair
Cytochrome c oxidase subunit 1


(Ovis aries)		BDBM50229774
PNG
(CHEMBL254418 | N-Hydroxy-4-(5-methyl-3-phenylisoxa...)
Show SMILES Cc1onc(c1-c1ccc(cc1)S(=O)(=O)NO)-c1ccccc1
Show InChI InChI=1S/C16H14N2O4S/c1-11-15(16(17-22-11)13-5-3-2-4-6-13)12-7-9-14(10-8-12)23(20,21)18-19/h2-10,18-19H,1H3
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n/an/a 1.57E+5n/an/an/an/an/an/a



Gedeon Richter Plc

Curated by ChEMBL


Assay Description
Inhibition of ovine cyclooxygenase 1

Bioorg Med Chem 16: 5322-30 (2008)


Article DOI: 10.1016/j.bmc.2008.02.088
BindingDB Entry DOI: 10.7270/Q2FT8KS9
More data for this
Ligand-Target Pair