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Compile Data Set for Download or QSAR

Found 479 hits with Last Name = 'hotchandani' and Initial = 'r'   
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
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM50357312
PNG
(IBRUTINIB | PCI-32765 | US10124003, Ref. Ex. Compo...)
Show SMILES Nc1ncnc2n(nc(-c3ccc(Oc4ccccc4)cc3)c12)[C@@H]1CCCN(C1)C(=O)C=C
Show InChI InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1
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n/an/a 0.100n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of full-length human His-tagged BTK expressed in baculovirus expression system using FAM-Srctide peptide as substrate preincubated for 1 h...

ACS Med Chem Lett 10: 80-85 (2019)


Article DOI: 10.1021/acsmedchemlett.8b00461
BindingDB Entry DOI: 10.7270/Q28G8Q30
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Macrophage metalloelastase


(Homo sapiens (Human))		BDBM50360965
PNG
(CHEMBL1935286)
Show SMILES CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1ccc(cc21)-c1ccc(Cl)o1)C(O)=O |r|
Show InChI InChI=1S/C21H18ClNO6S/c1-11(2)20(21(24)25)23-30(26,27)13-4-5-14-15-9-12(16-7-8-19(22)29-16)3-6-17(15)28-18(14)10-13/h3-11,20,23H,1-2H3,(H,24,25)/t20-/m0/s1
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n/an/a 0.100n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human MMP-12

Bioorg Med Chem Lett 22: 138-43 (2011)


Article DOI: 10.1016/j.bmcl.2011.11.046
BindingDB Entry DOI: 10.7270/Q2SJ1M20
More data for this
Ligand-Target Pair
Macrophage metalloelastase


(Homo sapiens (Human))		BDBM50360964
PNG
(CHEMBL1935285)
Show SMILES CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1ccc(cc21)-c1ccc(C)o1)C(O)=O |r|
Show InChI InChI=1S/C22H21NO6S/c1-12(2)21(22(24)25)23-30(26,27)15-6-7-16-17-10-14(18-8-4-13(3)28-18)5-9-19(17)29-20(16)11-15/h4-12,21,23H,1-3H3,(H,24,25)/t21-/m0/s1
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n/an/a 0.100n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human MMP-12

Bioorg Med Chem Lett 22: 138-43 (2011)


Article DOI: 10.1016/j.bmcl.2011.11.046
BindingDB Entry DOI: 10.7270/Q2SJ1M20
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM377836
PNG
(1-[(3R)-1-acryloyl piperidin-3-yl]-5-amino-3-[4-(4...)
Show SMILES NC(=O)c1c(N)n(nc1-c1ccc(Oc2ccc(Cl)cc2)cc1)[C@@H]1CCCN(C1)C(=O)C=C |r|
Show InChI InChI=1S/C24H24ClN5O3/c1-2-20(31)29-13-3-4-17(14-29)30-23(26)21(24(27)32)22(28-30)15-5-9-18(10-6-15)33-19-11-7-16(25)8-12-19/h2,5-12,17H,1,3-4,13-14,26H2,(H2,27,32)/t17-/m1/s1
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n/an/a 0.180n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of full-length human His-tagged BTK expressed in baculovirus expression system using FAM-Srctide peptide as substrate preincubated for 1 h...

ACS Med Chem Lett 10: 80-85 (2019)


Article DOI: 10.1021/acsmedchemlett.8b00461
BindingDB Entry DOI: 10.7270/Q28G8Q30
More data for this
Ligand-Target Pair
Macrophage metalloelastase


(Homo sapiens (Human))		BDBM50360967
PNG
(CHEMBL1935288)
Show SMILES CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1ccc(cc21)-c1ccc(C)s1)C(O)=O |r|
Show InChI InChI=1S/C22H21NO5S2/c1-12(2)21(22(24)25)23-30(26,27)15-6-7-16-17-10-14(20-9-4-13(3)29-20)5-8-18(17)28-19(16)11-15/h4-12,21,23H,1-3H3,(H,24,25)/t21-/m0/s1
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n/an/a 0.200n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human MMP-12

Bioorg Med Chem Lett 22: 138-43 (2011)


Article DOI: 10.1016/j.bmcl.2011.11.046
BindingDB Entry DOI: 10.7270/Q2SJ1M20
More data for this
Ligand-Target Pair
Macrophage metalloelastase


(Homo sapiens (Human))		BDBM50360966
PNG
(CHEMBL1935287)
Show SMILES CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1ccc(cc21)-c1cccs1)C(O)=O |r|
Show InChI InChI=1S/C21H19NO5S2/c1-12(2)20(21(23)24)22-29(25,26)14-6-7-15-16-10-13(19-4-3-9-28-19)5-8-17(16)27-18(15)11-14/h3-12,20,22H,1-2H3,(H,23,24)/t20-/m0/s1
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n/an/a 0.200n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human MMP-12

Bioorg Med Chem Lett 22: 138-43 (2011)


Article DOI: 10.1016/j.bmcl.2011.11.046
BindingDB Entry DOI: 10.7270/Q2SJ1M20
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM50521321
PNG
(CHEMBL4442732)
Show SMILES NC(=O)c1c(N)n(nc1-c1ccc(Oc2ccc(F)cc2F)cc1)[C@@H]1CCCN(C1)C(=O)C=C |r|
Show InChI InChI=1S/C24H23F2N5O3/c1-2-20(32)30-11-3-4-16(13-30)31-23(27)21(24(28)33)22(29-31)14-5-8-17(9-6-14)34-19-10-7-15(25)12-18(19)26/h2,5-10,12,16H,1,3-4,11,13,27H2,(H2,28,33)/t16-/m1/s1
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n/an/a 0.25n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of full-length human His-tagged BTK expressed in baculovirus expression system using FAM-Srctide peptide as substrate preincubated for 1 h...

ACS Med Chem Lett 10: 80-85 (2019)


Article DOI: 10.1021/acsmedchemlett.8b00461
BindingDB Entry DOI: 10.7270/Q28G8Q30
More data for this
Ligand-Target Pair
Macrophage metalloelastase


(Homo sapiens (Human))		BDBM50360956
PNG
(CHEMBL1935304)
Show SMILES CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1ccc(cc21)-c1noc(n1)C1CCOC1)C(O)=O |r|
Show InChI InChI=1S/C23H23N3O7S/c1-12(2)20(23(27)28)26-34(29,30)15-4-5-16-17-9-13(3-6-18(17)32-19(16)10-15)21-24-22(33-25-21)14-7-8-31-11-14/h3-6,9-10,12,14,20,26H,7-8,11H2,1-2H3,(H,27,28)/t14?,20-/m0/s1
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n/an/a 0.300n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human MMP-12

Bioorg Med Chem Lett 22: 138-43 (2011)


Article DOI: 10.1016/j.bmcl.2011.11.046
BindingDB Entry DOI: 10.7270/Q2SJ1M20
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM50521322
PNG
(CHEMBL4436118)
Show SMILES NC(=O)c1c(N)n(nc1-c1ccc(Oc2ccccc2)cc1)[C@@H]1CCCN(C1)C#N |r|
Show InChI InChI=1S/C22H22N6O2/c23-14-27-12-4-5-16(13-27)28-21(24)19(22(25)29)20(26-28)15-8-10-18(11-9-15)30-17-6-2-1-3-7-17/h1-3,6-11,16H,4-5,12-13,24H2,(H2,25,29)/t16-/m1/s1
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n/an/a 0.370n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of full-length human His-tagged BTK expressed in baculovirus expression system using FAM-Srctide peptide as substrate preincubated for 1 h...

ACS Med Chem Lett 10: 80-85 (2019)


Article DOI: 10.1021/acsmedchemlett.8b00461
BindingDB Entry DOI: 10.7270/Q28G8Q30
More data for this
Ligand-Target Pair
Macrophage metalloelastase


(Homo sapiens (Human))		BDBM50360963
PNG
(CHEMBL1935284)
Show SMILES CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1ccc(cc21)-c1ccoc1)C(O)=O |r|
Show InChI InChI=1S/C21H19NO6S/c1-12(2)20(21(23)24)22-29(25,26)15-4-5-16-17-9-13(14-7-8-27-11-14)3-6-18(17)28-19(16)10-15/h3-12,20,22H,1-2H3,(H,23,24)/t20-/m0/s1
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n/an/a 0.400n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human MMP-12

Bioorg Med Chem Lett 22: 138-43 (2011)


Article DOI: 10.1016/j.bmcl.2011.11.046
BindingDB Entry DOI: 10.7270/Q2SJ1M20
More data for this
Ligand-Target Pair
Macrophage metalloelastase


(Homo sapiens (Human))		BDBM50360968
PNG
(CHEMBL1935290)
Show SMILES CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1ccc(cc21)-c1ccc[nH]1)C(O)=O |r|
Show InChI InChI=1S/C21H20N2O5S/c1-12(2)20(21(24)25)23-29(26,27)14-6-7-15-16-10-13(17-4-3-9-22-17)5-8-18(16)28-19(15)11-14/h3-12,20,22-23H,1-2H3,(H,24,25)/t20-/m0/s1
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n/an/a 0.400n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human MMP-12

Bioorg Med Chem Lett 22: 138-43 (2011)


Article DOI: 10.1016/j.bmcl.2011.11.046
BindingDB Entry DOI: 10.7270/Q2SJ1M20
More data for this
Ligand-Target Pair
Macrophage metalloelastase


(Homo sapiens (Human))		BDBM50295489
PNG
((S)-2-(8-(Methoxycarbonylamino)dibenzo[b,d]thiophe...)
Show SMILES COC(=O)Nc1ccc2sc3cc(ccc3c2c1)S(=O)(=O)N[C@@H](C(C)C)C(O)=O |r|
Show InChI InChI=1S/C19H20N2O6S2/c1-10(2)17(18(22)23)21-29(25,26)12-5-6-13-14-8-11(20-19(24)27-3)4-7-15(14)28-16(13)9-12/h4-10,17,21H,1-3H3,(H,20,24)(H,22,23)/t17-/m0/s1
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n/an/a 0.400n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MMP12

J Med Chem 52: 5408-19 (2009)


Article DOI: 10.1021/jm900809r
BindingDB Entry DOI: 10.7270/Q21J99SW
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM50521317
PNG
(CHEMBL4559065)
Show SMILES NC(=O)c1c(N)n(nc1-c1ccc(Oc2ccc(F)cc2F)cc1)[C@@H]1CCCN(C1)C(=O)\C=C\C(F)F |r|
Show InChI InChI=1S/C25H23F4N5O3/c26-15-5-8-19(18(27)12-15)37-17-6-3-14(4-7-17)23-22(25(31)36)24(30)34(32-23)16-2-1-11-33(13-16)21(35)10-9-20(28)29/h3-10,12,16,20H,1-2,11,13,30H2,(H2,31,36)/b10-9+/t16-/m1/s1
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n/an/a 0.410n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of full-length human His-tagged BTK expressed in baculovirus expression system using FAM-Srctide peptide as substrate preincubated for 1 h...

ACS Med Chem Lett 10: 80-85 (2019)


Article DOI: 10.1021/acsmedchemlett.8b00461
BindingDB Entry DOI: 10.7270/Q28G8Q30
More data for this
Ligand-Target Pair
Collagenase 3


(Bos taurus)		BDBM50170292
PNG
((S)-2-{4'-[(5-Methanesulfonylamino-benzofuran-2-ca...)
Show SMILES CC(C)[C@H](NS(=O)(=O)c1ccc(cc1)-c1ccc(NC(=O)c2cc3cc(NS(C)(=O)=O)ccc3o2)cc1)C(O)=O
Show InChI InChI=1S/C27H27N3O8S2/c1-16(2)25(27(32)33)30-40(36,37)22-11-6-18(7-12-22)17-4-8-20(9-5-17)28-26(31)24-15-19-14-21(29-39(3,34)35)10-13-23(19)38-24/h4-16,25,29-30H,1-3H3,(H,28,31)(H,32,33)/t25-/m0/s1
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n/an/a 0.430n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibitory concentration against MMP-13 of bovine articular cartilage explants

Bioorg Med Chem Lett 15: 4105-9 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.019
BindingDB Entry DOI: 10.7270/Q2TX3DXK
More data for this
Ligand-Target Pair
Collagenase 3


(Bos taurus)		BDBM50170302
PNG
((S)-2-{4'-[(5-Chloro-benzofuran-2-carbonyl)-amino]...)
Show SMILES CC(C)[C@H](NS(=O)(=O)c1ccc(cc1)-c1ccc(NC(=O)c2cc3cc(Cl)ccc3o2)cc1)C(O)=O
Show InChI InChI=1S/C26H23ClN2O6S/c1-15(2)24(26(31)32)29-36(33,34)21-10-5-17(6-11-21)16-3-8-20(9-4-16)28-25(30)23-14-18-13-19(27)7-12-22(18)35-23/h3-15,24,29H,1-2H3,(H,28,30)(H,31,32)/t24-/m0/s1
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n/an/a 0.600n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibitory concentration against MMP-13 of bovine articular cartilage explants

Bioorg Med Chem Lett 15: 4105-9 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.019
BindingDB Entry DOI: 10.7270/Q2TX3DXK
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM50512857
PNG
(CHEMBL4456283 | US10815213, Example 15)
Show SMILES NC(=O)c1c(N)n(nc1-c1ccc(Oc2ccc(Cl)cc2)cc1)[C@@H]1CCCN(C1)C#N |r|
Show InChI InChI=1S/C22H21ClN6O2/c23-15-5-9-18(10-6-15)31-17-7-3-14(4-8-17)20-19(22(26)30)21(25)29(27-20)16-2-1-11-28(12-16)13-24/h3-10,16H,1-2,11-12,25H2,(H2,26,30)/t16-/m1/s1
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n/an/a 0.640n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of full-length human His-tagged BTK expressed in baculovirus expression system using FAM-Srctide peptide as substrate preincubated for 1 h...

ACS Med Chem Lett 10: 80-85 (2019)


Article DOI: 10.1021/acsmedchemlett.8b00461
BindingDB Entry DOI: 10.7270/Q28G8Q30
More data for this
Ligand-Target Pair
Collagenase 3


(Bos taurus)		BDBM50170287
PNG
((S)-2-{4'-[(5-Methoxy-benzofuran-2-carbonyl)-amino...)
Show SMILES COc1ccc2oc(cc2c1)C(=O)Nc1ccc(cc1)-c1ccc(cc1)S(=O)(=O)N[C@@H](C(C)C)C(O)=O
Show InChI InChI=1S/C27H26N2O7S/c1-16(2)25(27(31)32)29-37(33,34)22-11-6-18(7-12-22)17-4-8-20(9-5-17)28-26(30)24-15-19-14-21(35-3)10-13-23(19)36-24/h4-16,25,29H,1-3H3,(H,28,30)(H,31,32)/t25-/m0/s1
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n/an/a 0.660n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibitory concentration against MMP-13 of bovine articular cartilage explants

Bioorg Med Chem Lett 15: 4105-9 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.019
BindingDB Entry DOI: 10.7270/Q2TX3DXK
More data for this
Ligand-Target Pair
Collagenase 3


(Bos taurus)		BDBM50170300
PNG
((S)-3-Methyl-2-{4'-[(5-nitro-benzofuran-2-carbonyl...)
Show SMILES CC(C)[C@H](NS(=O)(=O)c1ccc(cc1)-c1ccc(NC(=O)c2cc3cc(ccc3o2)[N+]([O-])=O)cc1)C(O)=O
Show InChI InChI=1S/C26H23N3O8S/c1-15(2)24(26(31)32)28-38(35,36)21-10-5-17(6-11-21)16-3-7-19(8-4-16)27-25(30)23-14-18-13-20(29(33)34)9-12-22(18)37-23/h3-15,24,28H,1-2H3,(H,27,30)(H,31,32)/t24-/m0/s1
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Wyeth Research

Curated by ChEMBL


Assay Description
Inhibitory concentration against MMP-13 of bovine articular cartilage explants

Bioorg Med Chem Lett 15: 4105-9 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.019
BindingDB Entry DOI: 10.7270/Q2TX3DXK
More data for this
Ligand-Target Pair
Macrophage metalloelastase


(Homo sapiens (Human))		BDBM50360959
PNG
(CHEMBL1935280)
Show SMILES CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1ccc(cc21)-n1ccc(n1)C(F)(F)F)C(O)=O |r|
Show InChI InChI=1S/C21H18F3N3O5S/c1-11(2)19(20(28)29)26-33(30,31)13-4-5-14-15-9-12(3-6-16(15)32-17(14)10-13)27-8-7-18(25-27)21(22,23)24/h3-11,19,26H,1-2H3,(H,28,29)/t19-/m0/s1
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n/an/a 0.700n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human MMP-12

Bioorg Med Chem Lett 22: 138-43 (2011)


Article DOI: 10.1016/j.bmcl.2011.11.046
BindingDB Entry DOI: 10.7270/Q2SJ1M20
More data for this
Ligand-Target Pair
Macrophage metalloelastase


(Homo sapiens (Human))		BDBM28480
PNG
((2S)-3-methyl-2-({12-[(thiophen-3-ylcarbamoyl)amin...)
Show SMILES CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1ccc(NC(=O)Nc3ccsc3)cc21)C(O)=O |r|
Show InChI InChI=1S/C22H21N3O6S2/c1-12(2)20(21(26)27)25-33(29,30)15-4-5-16-17-9-13(3-6-18(17)31-19(16)10-15)23-22(28)24-14-7-8-32-11-14/h3-12,20,25H,1-2H3,(H,26,27)(H2,23,24,28)/t20-/m0/s1
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Wyeth Research



Assay Description
The assays for human MMP activity were performed by incubating fluorogenic peptide substrate with recombinant human MMP catalytic domain along with v...

J Med Chem 52: 1799-802 (2009)


Article DOI: 10.1021/jm900093d
BindingDB Entry DOI: 10.7270/Q2X928NP
More data for this
Ligand-Target Pair
Collagenase 3


(Bos taurus)		BDBM50170294
PNG
((S)-2-{4'-[(5-Acetylamino-benzofuran-2-carbonyl)-a...)
Show SMILES CC(C)[C@H](NS(=O)(=O)c1ccc(cc1)-c1ccc(NC(=O)c2cc3cc(NC(C)=O)ccc3o2)cc1)C(O)=O
Show InChI InChI=1S/C28H27N3O7S/c1-16(2)26(28(34)35)31-39(36,37)23-11-6-19(7-12-23)18-4-8-21(9-5-18)30-27(33)25-15-20-14-22(29-17(3)32)10-13-24(20)38-25/h4-16,26,31H,1-3H3,(H,29,32)(H,30,33)(H,34,35)/t26-/m0/s1
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Wyeth Research

Curated by ChEMBL


Assay Description
Inhibitory concentration against MMP-13 of bovine articular cartilage explants

Bioorg Med Chem Lett 15: 4105-9 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.019
BindingDB Entry DOI: 10.7270/Q2TX3DXK
More data for this
Ligand-Target Pair
Macrophage metalloelastase


(Homo sapiens (Human))		BDBM50360969
PNG
(CHEMBL1935291)
Show SMILES CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1ccc(cc21)-c1nccs1)C(O)=O |r|
Show InChI InChI=1S/C20H18N2O5S2/c1-11(2)18(20(23)24)22-29(25,26)13-4-5-14-15-9-12(19-21-7-8-28-19)3-6-16(15)27-17(14)10-13/h3-11,18,22H,1-2H3,(H,23,24)/t18-/m0/s1
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human MMP-12

Bioorg Med Chem Lett 22: 138-43 (2011)


Article DOI: 10.1016/j.bmcl.2011.11.046
BindingDB Entry DOI: 10.7270/Q2SJ1M20
More data for this
Ligand-Target Pair
Macrophage metalloelastase


(Homo sapiens (Human))		BDBM50026624
PNG
(CHEMBL1935289)
Show SMILES CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1ccc(cc21)-c1cc[nH]n1)C(O)=O |r|
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human MMP-12

Bioorg Med Chem Lett 22: 138-43 (2011)


Article DOI: 10.1016/j.bmcl.2011.11.046
BindingDB Entry DOI: 10.7270/Q2SJ1M20
More data for this
Ligand-Target Pair
Collagenase 3


(Homo sapiens (Human))		BDBM28481
PNG
((2S)-3-methyl-2-{[12-({[2-(thiophen-2-yl)ethyl]car...)
Show SMILES CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1ccc(NC(=O)NCCc3cccs3)cc21)C(O)=O |r|
Show InChI InChI=1S/C24H25N3O6S2/c1-14(2)22(23(28)29)27-35(31,32)17-6-7-18-19-12-15(5-8-20(19)33-21(18)13-17)26-24(30)25-10-9-16-4-3-11-34-16/h3-8,11-14,22,27H,9-10H2,1-2H3,(H,28,29)(H2,25,26,30)/t22-/m0/s1
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Wyeth Research



Assay Description
The assays for human MMP activity were performed by incubating fluorogenic peptide substrate with recombinant human MMP catalytic domain along with v...

J Med Chem 52: 1799-802 (2009)


Article DOI: 10.1021/jm900093d
BindingDB Entry DOI: 10.7270/Q2X928NP
More data for this
Ligand-Target Pair
Macrophage metalloelastase


(Homo sapiens (Human))		BDBM28481
PNG
((2S)-3-methyl-2-{[12-({[2-(thiophen-2-yl)ethyl]car...)
Show SMILES CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1ccc(NC(=O)NCCc3cccs3)cc21)C(O)=O |r|
Show InChI InChI=1S/C24H25N3O6S2/c1-14(2)22(23(28)29)27-35(31,32)17-6-7-18-19-12-15(5-8-20(19)33-21(18)13-17)26-24(30)25-10-9-16-4-3-11-34-16/h3-8,11-14,22,27H,9-10H2,1-2H3,(H,28,29)(H2,25,26,30)/t22-/m0/s1
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Wyeth Research



Assay Description
The assays for human MMP activity were performed by incubating fluorogenic peptide substrate with recombinant human MMP catalytic domain along with v...

J Med Chem 52: 1799-802 (2009)


Article DOI: 10.1021/jm900093d
BindingDB Entry DOI: 10.7270/Q2X928NP
More data for this
Ligand-Target Pair
Collagenase 3


(Homo sapiens (Human))		BDBM50295488
PNG
((R)-2-(8-(Methoxycarbonylamino)dibenzo[b,d]thiophe...)
Show SMILES COC(=O)Nc1ccc2sc3cc(ccc3c2c1)S(=O)(=O)N[C@H](C(C)C)C(O)=O |r|
Show InChI InChI=1S/C19H20N2O6S2/c1-10(2)17(18(22)23)21-29(25,26)12-5-6-13-14-8-11(20-19(24)27-3)4-7-15(14)28-16(13)9-12/h4-10,17,21H,1-3H3,(H,20,24)(H,22,23)/t17-/m1/s1
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n/an/a 1.20n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MMP13

J Med Chem 52: 5408-19 (2009)


Article DOI: 10.1021/jm900809r
BindingDB Entry DOI: 10.7270/Q21J99SW
More data for this
Ligand-Target Pair
Macrophage metalloelastase


(Homo sapiens (Human))		BDBM50360970
PNG
(CHEMBL1935292)
Show SMILES CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1ccc(cc21)-c1ncc(C)s1)C(O)=O |r|
Show InChI InChI=1S/C21H20N2O5S2/c1-11(2)19(21(24)25)23-30(26,27)14-5-6-15-16-8-13(20-22-10-12(3)29-20)4-7-17(16)28-18(15)9-14/h4-11,19,23H,1-3H3,(H,24,25)/t19-/m0/s1
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human MMP-12

Bioorg Med Chem Lett 22: 138-43 (2011)


Article DOI: 10.1016/j.bmcl.2011.11.046
BindingDB Entry DOI: 10.7270/Q2SJ1M20
More data for this
Ligand-Target Pair
Collagenase 3


(Bos taurus)		BDBM28485
PNG
((2S)-2-({4-[4-(1-benzofuran-2-amido)phenyl]benzene...)
Show SMILES CC(C)[C@H](NS(=O)(=O)c1ccc(cc1)-c1ccc(NC(=O)c2cc3ccccc3o2)cc1)C(O)=O |r|
Show InChI InChI=1S/C26H24N2O6S/c1-16(2)24(26(30)31)28-35(32,33)21-13-9-18(10-14-21)17-7-11-20(12-8-17)27-25(29)23-15-19-5-3-4-6-22(19)34-23/h3-16,24,28H,1-2H3,(H,27,29)(H,30,31)/t24-/m0/s1
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Wyeth Research

Curated by ChEMBL


Assay Description
Inhibitory concentration against MMP-13 of bovine articular cartilage explants

Bioorg Med Chem Lett 15: 4105-9 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.019
BindingDB Entry DOI: 10.7270/Q2TX3DXK
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Collagenase 3


(Homo sapiens (Human))		BDBM28485
PNG
((2S)-2-({4-[4-(1-benzofuran-2-amido)phenyl]benzene...)
Show SMILES CC(C)[C@H](NS(=O)(=O)c1ccc(cc1)-c1ccc(NC(=O)c2cc3ccccc3o2)cc1)C(O)=O |r|
Show InChI InChI=1S/C26H24N2O6S/c1-16(2)24(26(30)31)28-35(32,33)21-13-9-18(10-14-21)17-7-11-20(12-8-17)27-25(29)23-15-19-5-3-4-6-22(19)34-23/h3-16,24,28H,1-2H3,(H,27,29)(H,30,31)/t24-/m0/s1
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n/an/a 1.30n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MMP13

J Med Chem 52: 5408-19 (2009)


Article DOI: 10.1021/jm900809r
BindingDB Entry DOI: 10.7270/Q21J99SW
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Collagenase 3


(Homo sapiens (Human))		BDBM28485
PNG
((2S)-2-({4-[4-(1-benzofuran-2-amido)phenyl]benzene...)
Show SMILES CC(C)[C@H](NS(=O)(=O)c1ccc(cc1)-c1ccc(NC(=O)c2cc3ccccc3o2)cc1)C(O)=O |r|
Show InChI InChI=1S/C26H24N2O6S/c1-16(2)24(26(30)31)28-35(32,33)21-13-9-18(10-14-21)17-7-11-20(12-8-17)27-25(29)23-15-19-5-3-4-6-22(19)34-23/h3-16,24,28H,1-2H3,(H,27,29)(H,30,31)/t24-/m0/s1
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Wyeth Research



Assay Description
The assays for human MMP activity were performed by incubating fluorogenic peptide substrate with recombinant human MMP catalytic domain along with v...

J Med Chem 52: 1799-802 (2009)


Article DOI: 10.1021/jm900093d
BindingDB Entry DOI: 10.7270/Q2X928NP
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Macrophage metalloelastase


(Homo sapiens (Human))		BDBM50295479
PNG
((S)-3-Methyl-2-(8-(2-oxooxazolidin-3-yl)dibenzo[b,...)
Show SMILES CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1ccc(cc21)N1CCOC1=O)C(O)=O |r|
Show InChI InChI=1S/C20H20N2O7S/c1-11(2)18(19(23)24)21-30(26,27)13-4-5-14-15-9-12(22-7-8-28-20(22)25)3-6-16(15)29-17(14)10-13/h3-6,9-11,18,21H,7-8H2,1-2H3,(H,23,24)/t18-/m0/s1
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n/an/a 1.40n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MMP12

J Med Chem 52: 5408-19 (2009)


Article DOI: 10.1021/jm900809r
BindingDB Entry DOI: 10.7270/Q21J99SW
More data for this
Ligand-Target Pair
Collagenase 3


(Bos taurus)		BDBM50170304
PNG
((S)-2-{4'-[(5-Amino-benzofuran-2-carbonyl)-amino]-...)
Show SMILES CC(C)[C@H](NS(=O)(=O)c1ccc(cc1)-c1ccc(NC(=O)c2cc3cc(N)ccc3o2)cc1)C(O)=O
Show InChI InChI=1S/C26H25N3O6S/c1-15(2)24(26(31)32)29-36(33,34)21-10-5-17(6-11-21)16-3-8-20(9-4-16)28-25(30)23-14-18-13-19(27)7-12-22(18)35-23/h3-15,24,29H,27H2,1-2H3,(H,28,30)(H,31,32)/t24-/m0/s1
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Wyeth Research

Curated by ChEMBL


Assay Description
Inhibitory concentration against MMP-13 of bovine articular cartilage explants

Bioorg Med Chem Lett 15: 4105-9 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.019
BindingDB Entry DOI: 10.7270/Q2TX3DXK
More data for this
Ligand-Target Pair
Matrix metalloproteinase-14


(Homo sapiens (Human))		BDBM50170287
PNG
((S)-2-{4'-[(5-Methoxy-benzofuran-2-carbonyl)-amino...)
Show SMILES COc1ccc2oc(cc2c1)C(=O)Nc1ccc(cc1)-c1ccc(cc1)S(=O)(=O)N[C@@H](C(C)C)C(O)=O
Show InChI InChI=1S/C27H26N2O7S/c1-16(2)25(27(31)32)29-37(33,34)22-11-6-18(7-12-22)17-4-8-20(9-5-17)28-26(30)24-15-19-14-21(35-3)10-13-23(19)36-24/h4-16,25,29H,1-3H3,(H,28,30)(H,31,32)/t25-/m0/s1
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Wyeth Research

Curated by ChEMBL


Assay Description
Inhibitory concentration against MMP-14

Bioorg Med Chem Lett 15: 4105-9 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.019
BindingDB Entry DOI: 10.7270/Q2TX3DXK
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM50521316
PNG
(CHEMBL4560385)
Show SMILES NC(=O)c1c(N)n(nc1-c1ccc(Oc2ccc(F)cc2F)cc1)[C@@H]1CCCN(C1)C#N |r|
Show InChI InChI=1S/C22H20F2N6O2/c23-14-5-8-18(17(24)10-14)32-16-6-3-13(4-7-16)20-19(22(27)31)21(26)30(28-20)15-2-1-9-29(11-15)12-25/h3-8,10,15H,1-2,9,11,26H2,(H2,27,31)/t15-/m1/s1
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of full-length human His-tagged BTK expressed in baculovirus expression system using FAM-Srctide peptide as substrate preincubated for 1 h...

ACS Med Chem Lett 10: 80-85 (2019)


Article DOI: 10.1021/acsmedchemlett.8b00461
BindingDB Entry DOI: 10.7270/Q28G8Q30
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM50521315
PNG
(CHEMBL4469663)
Show SMILES NC(=O)c1c(N)n(nc1-c1ccc(Oc2ccc(Cl)cn2)cc1)[C@@H]1CCCN(C1)C#N |r|
Show InChI InChI=1S/C21H20ClN7O2/c22-14-5-8-17(26-10-14)31-16-6-3-13(4-7-16)19-18(21(25)30)20(24)29(27-19)15-2-1-9-28(11-15)12-23/h3-8,10,15H,1-2,9,11,24H2,(H2,25,30)/t15-/m1/s1
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of BTK in goat anti-human IgM F(ab')2-stimulated human B cells assessed as reduction in cell proliferation pretreated for 30 mins followed...

ACS Med Chem Lett 10: 80-85 (2019)


Article DOI: 10.1021/acsmedchemlett.8b00461
BindingDB Entry DOI: 10.7270/Q28G8Q30
More data for this
Ligand-Target Pair
Macrophage metalloelastase


(Homo sapiens (Human))		BDBM50360952
PNG
(CHEMBL1935300)
Show SMILES CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1ccc(cc21)-c1noc(n1)C1CC1)C(O)=O |r|
Show InChI InChI=1S/C22H21N3O6S/c1-11(2)19(22(26)27)25-32(28,29)14-6-7-15-16-9-13(5-8-17(16)30-18(15)10-14)20-23-21(31-24-20)12-3-4-12/h5-12,19,25H,3-4H2,1-2H3,(H,26,27)/t19-/m0/s1
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n/an/a 1.60n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human MMP-12

Bioorg Med Chem Lett 22: 138-43 (2011)


Article DOI: 10.1016/j.bmcl.2011.11.046
BindingDB Entry DOI: 10.7270/Q2SJ1M20
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 8


(Homo sapiens (Human))		BDBM29923
PNG
(US11066414, Comparative Example 1 | substituted 6-...)
Show SMILES CCN1CCC(CC1)n1cc(CNc2cc(Cl)c3ncc(C#N)c(Nc4ccc(F)c(Cl)c4)c3c2)nn1
Show InChI InChI=1S/C26H25Cl2FN8/c1-2-36-7-5-20(6-8-36)37-15-19(34-35-37)14-31-18-9-21-25(33-17-3-4-24(29)22(27)10-17)16(12-30)13-32-26(21)23(28)11-18/h3-4,9-11,13,15,20,31H,2,5-8,14H2,1H3,(H,32,33)
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n/an/a 1.60n/an/an/an/an/an/a



Wyeth Research



Assay Description
Tpl2/Cot activity was directly assayed using GST-MEK1 as a substrate. The phosphorylation on serine residues 217 and 221 of GST-MEK1 was detected by ...

Bioorg Med Chem Lett 19: 3485-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.05.009
BindingDB Entry DOI: 10.7270/Q2HT2MN8
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM50512857
PNG
(CHEMBL4456283 | US10815213, Example 15)
Show SMILES NC(=O)c1c(N)n(nc1-c1ccc(Oc2ccc(Cl)cc2)cc1)[C@@H]1CCCN(C1)C#N |r|
Show InChI InChI=1S/C22H21ClN6O2/c23-15-5-9-18(10-6-15)31-17-7-3-14(4-8-17)20-19(22(26)30)21(25)29(27-20)16-2-1-11-28(12-16)13-24/h3-10,16H,1-2,11-12,25H2,(H2,26,30)/t16-/m1/s1
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n/an/a 1.70n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of BTK in goat anti-human IgM F(ab')2-stimulated human B cells assessed as reduction in cell proliferation pretreated for 30 mins followed...

ACS Med Chem Lett 10: 80-85 (2019)


Article DOI: 10.1021/acsmedchemlett.8b00461
BindingDB Entry DOI: 10.7270/Q28G8Q30
More data for this
Ligand-Target Pair
Macrophage metalloelastase


(Homo sapiens (Human))		BDBM50295488
PNG
((R)-2-(8-(Methoxycarbonylamino)dibenzo[b,d]thiophe...)
Show SMILES COC(=O)Nc1ccc2sc3cc(ccc3c2c1)S(=O)(=O)N[C@H](C(C)C)C(O)=O |r|
Show InChI InChI=1S/C19H20N2O6S2/c1-10(2)17(18(22)23)21-29(25,26)12-5-6-13-14-8-11(20-19(24)27-3)4-7-15(14)28-16(13)9-12/h4-10,17,21H,1-3H3,(H,20,24)(H,22,23)/t17-/m1/s1
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n/an/a 1.80n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MMP12

J Med Chem 52: 5408-19 (2009)


Article DOI: 10.1021/jm900809r
BindingDB Entry DOI: 10.7270/Q21J99SW
More data for this
Ligand-Target Pair
72 kDa type IV collagenase


(Homo sapiens (Human))		BDBM50170287
PNG
((S)-2-{4'-[(5-Methoxy-benzofuran-2-carbonyl)-amino...)
Show SMILES COc1ccc2oc(cc2c1)C(=O)Nc1ccc(cc1)-c1ccc(cc1)S(=O)(=O)N[C@@H](C(C)C)C(O)=O
Show InChI InChI=1S/C27H26N2O7S/c1-16(2)25(27(31)32)29-37(33,34)22-11-6-18(7-12-22)17-4-8-20(9-5-17)28-26(30)24-15-19-14-21(35-3)10-13-23(19)36-24/h4-16,25,29H,1-3H3,(H,28,30)(H,31,32)/t25-/m0/s1
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n/an/a 1.90n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibitory concentration against MMP-2

Bioorg Med Chem Lett 15: 4105-9 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.019
BindingDB Entry DOI: 10.7270/Q2TX3DXK
More data for this
Ligand-Target Pair
Macrophage metalloelastase


(Homo sapiens (Human))		BDBM50360950
PNG
(CHEMBL1935298)
Show SMILES COCc1nc(no1)-c1ccc2oc3cc(ccc3c2c1)S(=O)(=O)N[C@@H](C(C)C)C(O)=O |r|
Show InChI InChI=1S/C21H21N3O7S/c1-11(2)19(21(25)26)24-32(27,28)13-5-6-14-15-8-12(4-7-16(15)30-17(14)9-13)20-22-18(10-29-3)31-23-20/h4-9,11,19,24H,10H2,1-3H3,(H,25,26)/t19-/m0/s1
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n/an/a 1.90n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human MMP-12

Bioorg Med Chem Lett 22: 138-43 (2011)


Article DOI: 10.1016/j.bmcl.2011.11.046
BindingDB Entry DOI: 10.7270/Q2SJ1M20
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 8


(Homo sapiens (Human))		BDBM29910
PNG
(substituted 6-aminoquinoline-3-carbonitrile, 21)
Show SMILES Fc1ccc(Nc2c(cnc3c(Cl)cc(NCc4cn(Cc5ccccn5)nn4)cc23)C#N)cc1Cl
Show InChI InChI=1S/C25H17Cl2FN8/c26-21-8-16(4-5-23(21)28)33-24-15(10-29)11-32-25-20(24)7-18(9-22(25)27)31-12-19-14-36(35-34-19)13-17-3-1-2-6-30-17/h1-9,11,14,31H,12-13H2,(H,32,33)
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n/an/a 2n/an/an/an/a7.230



Wyeth Research



Assay Description
Tpl2/Cot activity was directly assayed using GST-MEK1 as a substrate. The phosphorylation on serine residues 217 and 221 of GST-MEK1 was detected by ...

Bioorg Med Chem Lett 19: 3485-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.05.009
BindingDB Entry DOI: 10.7270/Q2HT2MN8
More data for this
Ligand-Target Pair
Macrophage metalloelastase


(Homo sapiens (Human))		BDBM28469
PNG
((2S)-2-({12-[(methoxycarbonyl)amino]-8-oxatricyclo...)
Show SMILES COC(=O)Nc1ccc2oc3cc(ccc3c2c1)S(=O)(=O)N[C@@H](C(C)C)C(O)=O |r|
Show InChI InChI=1S/C19H20N2O7S/c1-10(2)17(18(22)23)21-29(25,26)12-5-6-13-14-8-11(20-19(24)27-3)4-7-15(14)28-16(13)9-12/h4-10,17,21H,1-3H3,(H,20,24)(H,22,23)/t17-/m0/s1
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n/an/a 2n/an/an/an/a7.522



Wyeth Research



Assay Description
The assays for human MMP activity were performed by incubating fluorogenic peptide substrate with recombinant human MMP catalytic domain along with v...

J Med Chem 52: 1799-802 (2009)


Article DOI: 10.1021/jm900093d
BindingDB Entry DOI: 10.7270/Q2X928NP
More data for this
Ligand-Target Pair
Macrophage metalloelastase


(Homo sapiens (Human))		BDBM28469
PNG
((2S)-2-({12-[(methoxycarbonyl)amino]-8-oxatricyclo...)
Show SMILES COC(=O)Nc1ccc2oc3cc(ccc3c2c1)S(=O)(=O)N[C@@H](C(C)C)C(O)=O |r|
Show InChI InChI=1S/C19H20N2O7S/c1-10(2)17(18(22)23)21-29(25,26)12-5-6-13-14-8-11(20-19(24)27-3)4-7-15(14)28-16(13)9-12/h4-10,17,21H,1-3H3,(H,20,24)(H,22,23)/t17-/m0/s1
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n/an/a 2n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MMP12

J Med Chem 52: 5408-19 (2009)


Article DOI: 10.1021/jm900809r
BindingDB Entry DOI: 10.7270/Q21J99SW
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 8


(Homo sapiens (Human))		BDBM21922
PNG
(8-chloro-4-[(3-chloro-4-fluorophenyl)amino]-6-[(2H...)
Show SMILES Fc1ccc(Nc2c(cnc3c(Cl)cc(NCc4nnn[nH]4)cc23)C#N)cc1Cl
Show InChI InChI=1S/C18H11Cl2FN8/c19-13-4-10(1-2-15(13)21)25-17-9(6-22)7-24-18-12(17)3-11(5-14(18)20)23-8-16-26-28-29-27-16/h1-5,7,23H,8H2,(H,24,25)(H,26,27,28,29)
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n/an/a 2n/an/an/an/a7.230



Wyeth Research



Assay Description
Tpl2/Cot activity was directly assayed using GST-MEK1 as a substrate. The phosphorylation on serine residues was detected by an ELISA. IC50 calculati...

J Med Chem 50: 4728-45 (2007)


Article DOI: 10.1021/jm070436q
BindingDB Entry DOI: 10.7270/Q2891441
More data for this
Ligand-Target Pair
Macrophage metalloelastase


(Homo sapiens (Human))		BDBM50295479
PNG
((S)-3-Methyl-2-(8-(2-oxooxazolidin-3-yl)dibenzo[b,...)
Show SMILES CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1ccc(cc21)N1CCOC1=O)C(O)=O |r|
Show InChI InChI=1S/C20H20N2O7S/c1-11(2)18(19(23)24)21-30(26,27)13-4-5-14-15-9-12(22-7-8-28-20(22)25)3-6-16(15)29-17(14)10-13/h3-6,9-11,18,21H,7-8H2,1-2H3,(H,23,24)/t18-/m0/s1
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n/an/a 2n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human MMP-12

Bioorg Med Chem Lett 22: 138-43 (2011)


Article DOI: 10.1016/j.bmcl.2011.11.046
BindingDB Entry DOI: 10.7270/Q2SJ1M20
More data for this
Ligand-Target Pair
72 kDa type IV collagenase


(Homo sapiens (Human))		BDBM50170300
PNG
((S)-3-Methyl-2-{4'-[(5-nitro-benzofuran-2-carbonyl...)
Show SMILES CC(C)[C@H](NS(=O)(=O)c1ccc(cc1)-c1ccc(NC(=O)c2cc3cc(ccc3o2)[N+]([O-])=O)cc1)C(O)=O
Show InChI InChI=1S/C26H23N3O8S/c1-15(2)24(26(31)32)28-38(35,36)21-10-5-17(6-11-21)16-3-7-19(8-4-16)27-25(30)23-14-18-13-20(29(33)34)9-12-22(18)37-23/h3-15,24,28H,1-2H3,(H,27,30)(H,31,32)/t24-/m0/s1
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n/an/a 2n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibitory concentration against MMP-2

Bioorg Med Chem Lett 15: 4105-9 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.019
BindingDB Entry DOI: 10.7270/Q2TX3DXK
More data for this
Ligand-Target Pair
72 kDa type IV collagenase


(Homo sapiens (Human))		BDBM50170299
PNG
((S)-3-Methyl-2-{4'-[([1,2,3]thiadiazole-4-carbonyl...)
Show SMILES CC(C)[C@H](NS(=O)(=O)c1ccc(cc1)-c1ccc(NC(=O)c2csnn2)cc1)C(O)=O
Show InChI InChI=1S/C20H20N4O5S2/c1-12(2)18(20(26)27)23-31(28,29)16-9-5-14(6-10-16)13-3-7-15(8-4-13)21-19(25)17-11-30-24-22-17/h3-12,18,23H,1-2H3,(H,21,25)(H,26,27)/t18-/m0/s1
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n/an/a 2.10n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibitory concentration against MMP-2

Bioorg Med Chem Lett 15: 4105-9 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.019
BindingDB Entry DOI: 10.7270/Q2TX3DXK
More data for this
Ligand-Target Pair
Macrophage metalloelastase


(Homo sapiens (Human))		BDBM28473
PNG
((2S)-2-[(12-{[(2-fluoroethoxy)carbonyl]amino}-8-ox...)
Show SMILES CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1ccc(NC(=O)OCCF)cc21)C(O)=O |r|
Show InChI InChI=1S/C20H21FN2O7S/c1-11(2)18(19(24)25)23-31(27,28)13-4-5-14-15-9-12(22-20(26)29-8-7-21)3-6-16(15)30-17(14)10-13/h3-6,9-11,18,23H,7-8H2,1-2H3,(H,22,26)(H,24,25)/t18-/m0/s1
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n/an/a 2.10n/an/an/an/a7.522



Wyeth Research



Assay Description
The assays for human MMP activity were performed by incubating fluorogenic peptide substrate with recombinant human MMP catalytic domain along with v...

J Med Chem 52: 1799-802 (2009)


Article DOI: 10.1021/jm900093d
BindingDB Entry DOI: 10.7270/Q2X928NP
More data for this
Ligand-Target Pair
Collagenase 3


(Homo sapiens (Human))		BDBM28479
PNG
((2S)-2-({12-[(cyclopentylcarbamoyl)amino]-8-oxatri...)
Show SMILES CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1ccc(NC(=O)NC3CCCC3)cc21)C(O)=O |r|
Show InChI InChI=1S/C23H27N3O6S/c1-13(2)21(22(27)28)26-33(30,31)16-8-9-17-18-11-15(7-10-19(18)32-20(17)12-16)25-23(29)24-14-5-3-4-6-14/h7-14,21,26H,3-6H2,1-2H3,(H,27,28)(H2,24,25,29)/t21-/m0/s1
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n/an/a 2.10n/an/an/an/an/an/a



Wyeth Research



Assay Description
The assays for human MMP activity were performed by incubating fluorogenic peptide substrate with recombinant human MMP catalytic domain along with v...

J Med Chem 52: 1799-802 (2009)


Article DOI: 10.1021/jm900093d
BindingDB Entry DOI: 10.7270/Q2X928NP
More data for this
Ligand-Target Pair
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