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Compile Data Set for Download or QSAR

Found 39 hits of ic50 data for polymerid = 50000579,50002909   
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
Collagenase 3


(Rattus norvegicus)		BDBM50098915
PNG
((R)-1-tert-Butyl-3-(4-methoxy-benzenesulfonyl)-6-o...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N1CN(C(=O)C[C@@H]1C(=O)NO)C(C)(C)C
Show InChI InChI=1S/C16H23N3O6S/c1-16(2,3)18-10-19(13(9-14(18)20)15(21)17-22)26(23,24)12-7-5-11(25-4)6-8-12/h5-8,13,22H,9-10H2,1-4H3,(H,17,21)/t13-/m1/s1
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n/an/a 0.340n/an/an/an/an/an/a



Procter and Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of Matrix metalloprotease-13

Bioorg Med Chem Lett 11: 1009-13 (2001)


BindingDB Entry DOI: 10.7270/Q2X34Z04
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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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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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)		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-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
Collagenase 3


(Rattus norvegicus)		BDBM50098924
PNG
((R)-1-Cyclohexyl-3-(4-methoxy-benzenesulfonyl)-6-o...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N1CN(C2CCCCC2)C(=O)C[C@@H]1C(=O)NO
Show InChI InChI=1S/C18H25N3O6S/c1-27-14-7-9-15(10-8-14)28(25,26)21-12-20(13-5-3-2-4-6-13)17(22)11-16(21)18(23)19-24/h7-10,13,16,24H,2-6,11-12H2,1H3,(H,19,23)/t16-/m1/s1
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Procter and Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of Matrix metalloprotease-13

Bioorg Med Chem Lett 11: 1009-13 (2001)


BindingDB Entry DOI: 10.7270/Q2X34Z04
More data for this
Ligand-Target Pair
Collagenase 3


(Rattus norvegicus)		BDBM50098913
PNG
((R)-1,4-Bis-(4-methoxy-benzenesulfonyl)-[1,4]diaze...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N1CC[C@@H](N(CC1)S(=O)(=O)c1ccc(OC)cc1)C(=O)NO
Show InChI InChI=1S/C20H25N3O8S2/c1-30-15-3-7-17(8-4-15)32(26,27)22-12-11-19(20(24)21-25)23(14-13-22)33(28,29)18-9-5-16(31-2)6-10-18/h3-10,19,25H,11-14H2,1-2H3,(H,21,24)/t19-/m1/s1
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TBA



Citation and Details
More data for this
Ligand-Target Pair
Collagenase 3


(Rattus norvegicus)		BDBM50098913
PNG
((R)-1,4-Bis-(4-methoxy-benzenesulfonyl)-[1,4]diaze...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N1CC[C@@H](N(CC1)S(=O)(=O)c1ccc(OC)cc1)C(=O)NO
Show InChI InChI=1S/C20H25N3O8S2/c1-30-15-3-7-17(8-4-15)32(26,27)22-12-11-19(20(24)21-25)23(14-13-22)33(28,29)18-9-5-16(31-2)6-10-18/h3-10,19,25H,11-14H2,1-2H3,(H,21,24)/t19-/m1/s1
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Procter and Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of Matrix metalloprotease-13

Bioorg Med Chem Lett 11: 1009-13 (2001)


BindingDB Entry DOI: 10.7270/Q2X34Z04
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
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


(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
Collagenase 3


(Rattus norvegicus)		BDBM50098919
PNG
((R)-1-Isopropyl-4-(4-methoxy-benzenesulfonyl)-7-ox...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N1CCN(C(C)C)C(=O)C[C@@H]1C(=O)NO
Show InChI InChI=1S/C16H23N3O6S/c1-11(2)18-8-9-19(14(10-15(18)20)16(21)17-22)26(23,24)13-6-4-12(25-3)5-7-13/h4-7,11,14,22H,8-10H2,1-3H3,(H,17,21)/t14-/m1/s1
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n/an/a 1.90n/an/an/an/an/an/a



Procter and Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of Matrix metalloprotease-13

Bioorg Med Chem Lett 11: 1009-13 (2001)


BindingDB Entry DOI: 10.7270/Q2X34Z04
More data for this
Ligand-Target Pair
Collagenase 3


(Rattus norvegicus)		BDBM50098923
PNG
((3R,9aS)-2-(4-Methoxy-benzenesulfonyl)-5-oxo-octah...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N1C[C@@H]2CCCN2C(=O)C[C@@H]1C(=O)NO
Show InChI InChI=1S/C16H21N3O6S/c1-25-12-4-6-13(7-5-12)26(23,24)19-10-11-3-2-8-18(11)15(20)9-14(19)16(21)17-22/h4-7,11,14,22H,2-3,8-10H2,1H3,(H,17,21)/t11-,14+/m0/s1
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Procter and Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of Matrix metalloprotease-13

Bioorg Med Chem Lett 11: 1009-13 (2001)


BindingDB Entry DOI: 10.7270/Q2X34Z04
More data for this
Ligand-Target Pair
Collagenase 3


(Rattus norvegicus)		BDBM50098914
PNG
((R)-5-Hydroxycarbamoyl-4-(4-methoxy-benzenesulfony...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N1CCN(CC[C@@H]1C(=O)NO)C(=O)OCc1ccccc1
Show InChI InChI=1S/C21H25N3O7S/c1-30-17-7-9-18(10-8-17)32(28,29)24-14-13-23(12-11-19(24)20(25)22-27)21(26)31-15-16-5-3-2-4-6-16/h2-10,19,27H,11-15H2,1H3,(H,22,25)/t19-/m1/s1
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Procter and Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of Matrix metalloprotease-13

Bioorg Med Chem Lett 11: 1009-13 (2001)


BindingDB Entry DOI: 10.7270/Q2X34Z04
More data for this
Ligand-Target Pair
Collagenase 3


(Bos taurus)		BDBM50170289
PNG
((S)-2-{4'-[(Benzofuran-2-carbonyl)-amino]-biphenyl...)
Show SMILES CC(C)C[C@H](NS(=O)(=O)c1ccc(cc1)-c1ccc(NC(=O)c2cc3ccccc3o2)cc1)C(O)=O
Show InChI InChI=1S/C27H26N2O6S/c1-17(2)15-23(27(31)32)29-36(33,34)22-13-9-19(10-14-22)18-7-11-21(12-8-18)28-26(30)25-16-20-5-3-4-6-24(20)35-25/h3-14,16-17,23,29H,15H2,1-2H3,(H,28,30)(H,31,32)/t23-/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
Collagenase 3


(Bos taurus)		BDBM50170298
PNG
((S)-2-{4'-[(4-Methoxy-benzofuran-2-carbonyl)-amino...)
Show SMILES COc1cccc2oc(cc12)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)20-13-9-18(10-14-20)17-7-11-19(12-8-17)28-26(30)24-15-21-22(35-3)5-4-6-23(21)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-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


(Rattus norvegicus)		BDBM50098920
PNG
((R)-4-(4-Methoxy-benzenesulfonyl)-1-(1-methyl-1H-i...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N1CCN(CC[C@@H]1C(=O)NO)S(=O)(=O)c1cn(C)cn1
Show InChI InChI=1S/C17H23N5O7S2/c1-20-11-16(18-12-20)31(27,28)21-8-7-15(17(23)19-24)22(10-9-21)30(25,26)14-5-3-13(29-2)4-6-14/h3-6,11-12,15,24H,7-10H2,1-2H3,(H,19,23)/t15-/m1/s1
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Procter and Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of Matrix metalloprotease-13

Bioorg Med Chem Lett 11: 1009-13 (2001)


BindingDB Entry DOI: 10.7270/Q2X34Z04
More data for this
Ligand-Target Pair
Collagenase 3


(Bos taurus)		BDBM50170295
PNG
((S)-2-{4'-[(Benzofuran-2-carbonyl)-amino]-biphenyl...)
Show SMILES NC(=O)C[C@H](NS(=O)(=O)c1ccc(cc1)-c1ccc(NC(=O)c2cc3ccccc3o2)cc1)C(O)=O
Show InChI InChI=1S/C25H21N3O7S/c26-23(29)14-20(25(31)32)28-36(33,34)19-11-7-16(8-12-19)15-5-9-18(10-6-15)27-24(30)22-13-17-3-1-2-4-21(17)35-22/h1-13,20,28H,14H2,(H2,26,29)(H,27,30)(H,31,32)/t20-/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
Collagenase 3


(Rattus norvegicus)		BDBM50608588
PNG
(CHEMBL437017)		PDB
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TBA



Citation and Details
More data for this
Ligand-Target Pair
Collagenase 3


(Rattus norvegicus)		BDBM50098918
PNG
((R)-1-Benzyl-3-(4-methoxy-benzenesulfonyl)-6-oxo-h...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N1CN(Cc2ccccc2)C(=O)C[C@@H]1C(=O)NO
Show InChI InChI=1S/C19H21N3O6S/c1-28-15-7-9-16(10-8-15)29(26,27)22-13-21(12-14-5-3-2-4-6-14)18(23)11-17(22)19(24)20-25/h2-10,17,25H,11-13H2,1H3,(H,20,24)/t17-/m1/s1
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n/an/a 2.60n/an/an/an/an/an/a



Procter and Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of Matrix metalloprotease-13

Bioorg Med Chem Lett 11: 1009-13 (2001)


BindingDB Entry DOI: 10.7270/Q2X34Z04
More data for this
Ligand-Target Pair
Collagenase 3


(Rattus norvegicus)		BDBM50098917
PNG
((R)-1-Isopropyl-3-(4-methoxy-benzenesulfonyl)-6-ox...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N1CN(C(C)C)C(=O)C[C@@H]1C(=O)NO
Show InChI InChI=1S/C15H21N3O6S/c1-10(2)17-9-18(13(8-14(17)19)15(20)16-21)25(22,23)12-6-4-11(24-3)5-7-12/h4-7,10,13,21H,8-9H2,1-3H3,(H,16,20)/t13-/m1/s1
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n/an/a 2.90n/an/an/an/an/an/a



Procter and Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of Matrix metalloprotease-13

Bioorg Med Chem Lett 11: 1009-13 (2001)


BindingDB Entry DOI: 10.7270/Q2X34Z04
More data for this
Ligand-Target Pair
Collagenase 3


(Bos taurus)		BDBM50170288
PNG
((S)-2-{4'-[(5-Benzenesulfonylamino-benzofuran-2-ca...)
Show SMILES CC(C)[C@H](NS(=O)(=O)c1ccc(cc1)-c1ccc(NC(=O)c2cc3cc(NS(=O)(=O)c4ccccc4)ccc3o2)cc1)C(O)=O
Show InChI InChI=1S/C32H29N3O8S2/c1-20(2)30(32(37)38)35-45(41,42)27-15-10-22(11-16-27)21-8-12-24(13-9-21)33-31(36)29-19-23-18-25(14-17-28(23)43-29)34-44(39,40)26-6-4-3-5-7-26/h3-20,30,34-35H,1-2H3,(H,33,36)(H,37,38)/t30-/m0/s1
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n/an/a 3.40n/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)		BDBM50170296
PNG
((S)-2-{4'-[(4-Benzyloxy-benzofuran-2-carbonyl)-ami...)
Show SMILES CC(C)[C@H](NS(=O)(=O)c1ccc(cc1)-c1ccc(NC(=O)c2cc3c(OCc4ccccc4)cccc3o2)cc1)C(O)=O
Show InChI InChI=1S/C33H30N2O7S/c1-21(2)31(33(37)38)35-43(39,40)26-17-13-24(14-18-26)23-11-15-25(16-12-23)34-32(36)30-19-27-28(9-6-10-29(27)42-30)41-20-22-7-4-3-5-8-22/h3-19,21,31,35H,20H2,1-2H3,(H,34,36)(H,37,38)/t31-/m0/s1
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n/an/a 3.5n/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


(Rattus norvegicus)		BDBM8465
PNG
((2R)-N-hydroxy-2-[(4-methoxybenzene)(pyridin-3-ylm...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(Cc1cccnc1)[C@H](C(C)C)C(=O)NO |r|
Show InChI InChI=1S/C18H23N3O5S/c1-13(2)17(18(22)20-23)21(12-14-5-4-10-19-11-14)27(24,25)16-8-6-15(26-3)7-9-16/h4-11,13,17,23H,12H2,1-3H3,(H,20,22)/t17-/m1/s1
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n/an/a 4.30n/an/an/an/an/an/a



Procter and Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of rat matrix metalloprotease 13

J Med Chem 42: 87-94 (1999)


Article DOI: 10.1021/jm980142s
BindingDB Entry DOI: 10.7270/Q2FF3T1N
More data for this
Ligand-Target Pair
Collagenase 3


(Rattus norvegicus)		BDBM8465
PNG
((2R)-N-hydroxy-2-[(4-methoxybenzene)(pyridin-3-ylm...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(Cc1cccnc1)[C@H](C(C)C)C(=O)NO |r|
Show InChI InChI=1S/C18H23N3O5S/c1-13(2)17(18(22)20-23)21(12-14-5-4-10-19-11-14)27(24,25)16-8-6-15(26-3)7-9-16/h4-11,13,17,23H,12H2,1-3H3,(H,20,22)/t17-/m1/s1
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n/an/a 4.30n/an/an/an/an/an/a



Procter and Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of Matrix metalloprotease-13

Bioorg Med Chem Lett 11: 1009-13 (2001)


BindingDB Entry DOI: 10.7270/Q2X34Z04
More data for this
Ligand-Target Pair
Collagenase 3


(Bos taurus)		BDBM50170286
PNG
((S)-2-{4'-[(Benzofuran-2-carbonyl)-amino]-biphenyl...)
Show SMILES OC[C@H](NS(=O)(=O)c1ccc(cc1)-c1ccc(NC(=O)c2cc3ccccc3o2)cc1)C(O)=O
Show InChI InChI=1S/C24H20N2O7S/c27-14-20(24(29)30)26-34(31,32)19-11-7-16(8-12-19)15-5-9-18(10-6-15)25-23(28)22-13-17-3-1-2-4-21(17)33-22/h1-13,20,26-27H,14H2,(H,25,28)(H,29,30)/t20-/m0/s1
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n/an/a 4.5n/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)		BDBM50170301
PNG
((S)-2-{4'-[(Benzofuran-2-ylmethyl)-amino]-biphenyl...)
Show SMILES CC(C)[C@H](NS(=O)(=O)c1ccc(cc1)-c1ccc(NCc2cc3ccccc3o2)cc1)C(O)=O
Show InChI InChI=1S/C26H26N2O5S/c1-17(2)25(26(29)30)28-34(31,32)23-13-9-19(10-14-23)18-7-11-21(12-8-18)27-16-22-15-20-5-3-4-6-24(20)33-22/h3-15,17,25,27-28H,16H2,1-2H3,(H,29,30)/t25-/m0/s1
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n/an/a 4.90n/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


(Rattus norvegicus)		BDBM50291979
PNG
(CHEMBL176602 | N-[[2-METHYL-4-HYDROXYCARBAMOYL]BUT...)
Show SMILES CC(C)C[C@@H](N(Cc1ccccc1)[P@](C)(=O)c1ccccc1)C(=O)NO
Show InChI InChI=1S/C20H27N2O3P/c1-16(2)14-19(20(23)21-24)22(15-17-10-6-4-7-11-17)26(3,25)18-12-8-5-9-13-18/h4-13,16,19,24H,14-15H2,1-3H3,(H,21,23)/t19-,26-/m1/s1
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n/an/a 7.40n/an/an/an/an/an/a



Procter and Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of rat matrix metalloprotease 13

J Med Chem 42: 87-94 (1999)


Article DOI: 10.1021/jm980142s
BindingDB Entry DOI: 10.7270/Q2FF3T1N
More data for this
Ligand-Target Pair
Collagenase 3


(Rattus norvegicus)		BDBM50098922
PNG
((R)-3-(4-Methoxy-benzenesulfonyl)-1-methyl-6-oxo-h...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N1CN(C)C(=O)C[C@@H]1C(=O)NO
Show InChI InChI=1S/C13H17N3O6S/c1-15-8-16(11(7-12(15)17)13(18)14-19)23(20,21)10-5-3-9(22-2)4-6-10/h3-6,11,19H,7-8H2,1-2H3,(H,14,18)/t11-/m1/s1
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n/an/a 7.90n/an/an/an/an/an/a



Procter and Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of Matrix metalloprotease-13

Bioorg Med Chem Lett 11: 1009-13 (2001)


BindingDB Entry DOI: 10.7270/Q2X34Z04
More data for this
Ligand-Target Pair
Collagenase 3


(Bos taurus)		BDBM50170305
PNG
((S)-2-{4'-[(Benzofuran-2-carbonyl)-amino]-biphenyl...)
Show SMILES OC(=O)[C@H](Cc1cnc[nH]1)NS(=O)(=O)c1ccc(cc1)-c1ccc(NC(=O)c2cc3ccccc3o2)cc1
Show InChI InChI=1S/C27H22N4O6S/c32-26(25-13-19-3-1-2-4-24(19)37-25)30-20-9-5-17(6-10-20)18-7-11-22(12-8-18)38(35,36)31-23(27(33)34)14-21-15-28-16-29-21/h1-13,15-16,23,31H,14H2,(H,28,29)(H,30,32)(H,33,34)/t23-/m0/s1
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n/an/a 8.10n/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)		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 11n/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)		BDBM50170303
PNG
((S)-2-[4'-(3-Methoxy-benzoylamino)-biphenyl-4-sulf...)
Show SMILES COc1cccc(c1)C(=O)Nc1ccc(cc1)-c1ccc(cc1)S(=O)(=O)N[C@@H](C(C)C)C(O)=O
Show InChI InChI=1S/C25H26N2O6S/c1-16(2)23(25(29)30)27-34(31,32)22-13-9-18(10-14-22)17-7-11-20(12-8-17)26-24(28)19-5-4-6-21(15-19)33-3/h4-16,23,27H,1-3H3,(H,26,28)(H,29,30)/t23-/m0/s1
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n/an/a 14n/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)		BDBM50170293
PNG
((S)-2-(4'-{[4-(1-Carboxy-ethoxy)-benzofuran-2-carb...)
Show SMILES CC(C)[C@H](NS(=O)(=O)c1ccc(cc1)-c1ccc(NC(=O)c2cc3c(OC(C)C(O)=O)cccc3o2)cc1)C(O)=O
Show InChI InChI=1S/C29H28N2O9S/c1-16(2)26(29(35)36)31-41(37,38)21-13-9-19(10-14-21)18-7-11-20(12-8-18)30-27(32)25-15-22-23(39-17(3)28(33)34)5-4-6-24(22)40-25/h4-17,26,31H,1-3H3,(H,30,32)(H,33,34)(H,35,36)/t17?,26-/m0/s1
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n/an/a 15n/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)		BDBM50170291
PNG
((S)-2-{4'-[(7-Methoxy-benzofuran-2-carbonyl)-amino...)
Show SMILES COc1cccc2cc(oc12)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)24(27(31)32)29-37(33,34)21-13-9-18(10-14-21)17-7-11-20(12-8-17)28-26(30)23-15-19-5-4-6-22(35-3)25(19)36-23/h4-16,24,29H,1-3H3,(H,28,30)(H,31,32)/t24-/m0/s1
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n/an/a 20n/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)		BDBM50170290
PNG
(CHEMBL189955 | {4'-[(Benzofuran-2-carbonyl)-amino]...)
Show SMILES OC(=O)CNS(=O)(=O)c1ccc(cc1)-c1ccc(NC(=O)c2cc3ccccc3o2)cc1
Show InChI InChI=1S/C23H18N2O6S/c26-22(27)14-24-32(29,30)19-11-7-16(8-12-19)15-5-9-18(10-6-15)25-23(28)21-13-17-3-1-2-4-20(17)31-21/h1-13,24H,14H2,(H,25,28)(H,26,27)
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n/an/a 22n/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)		BDBM50170297
PNG
((S)-2-{4'-[(1H-Indole-2-carbonyl)-amino]-biphenyl-...)
Show SMILES CC(C)[C@H](NS(=O)(=O)c1ccc(cc1)-c1ccc(NC(=O)c2cc3ccccc3[nH]2)cc1)C(O)=O
Show InChI InChI=1S/C26H25N3O5S/c1-16(2)24(26(31)32)29-35(33,34)21-13-9-18(10-14-21)17-7-11-20(12-8-17)27-25(30)23-15-19-5-3-4-6-22(19)28-23/h3-16,24,28-29H,1-2H3,(H,27,30)(H,31,32)/t24-/m0/s1
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n/an/a 35n/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)		BDBM50149234
PNG
(Benzofuran-2-carboxylic acid (4-morpholin-4-yl-but...)
Show SMILES O=C(NCCCCN1CCOCC1)c1cc2ccccc2o1
Show InChI InChI=1S/C17H22N2O3/c20-17(16-13-14-5-1-2-6-15(14)22-16)18-7-3-4-8-19-9-11-21-12-10-19/h1-2,5-6,13H,3-4,7-12H2,(H,18,20)
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n/an/a 3.20E+3n/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


(Rattus norvegicus)		BDBM50194279
PNG
(4-(2-(4-(4-(5-(2-methoxyethyl)-2,4,6-trioxo-hexahy...)
Show SMILES COCCC1(Oc2ccc(Oc3ccc(cc3)-c3nc(co3)-c3ccc(cc3)C#N)cc2)C(=O)NC(=O)NC1=O
Show InChI InChI=1S/C29H22N4O7/c1-37-15-14-29(26(34)32-28(36)33-27(29)35)40-23-12-10-22(11-13-23)39-21-8-6-20(7-9-21)25-31-24(17-38-25)19-4-2-18(16-30)3-5-19/h2-13,17H,14-15H2,1H3,(H2,32,33,34,35,36)
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n/an/a 7.20E+3n/an/an/an/an/an/a



Pfizer Global Research & Development

Curated by ChEMBL


Assay Description
Inhibition of MMP13 in rat plasma

Bioorg Med Chem Lett 16: 5822-6 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.066
BindingDB Entry DOI: 10.7270/Q27P8Z1R
More data for this
Ligand-Target Pair
Collagenase 3


(Bos taurus)		BDBM50149216
PNG
(Benzofuran-2-carboxylic acid (2-{4-[benzyl-(2-hydr...)
Show SMILES Cc1cc(C)c(N(Cc2ccccc2)S(=O)(=O)c2ccc(OCCNC(=O)c3cc4ccccc4o3)cc2)c(c1)C(=O)NO
Show InChI InChI=1S/C33H31N3O7S/c1-22-18-23(2)31(28(19-22)32(37)35-39)36(21-24-8-4-3-5-9-24)44(40,41)27-14-12-26(13-15-27)42-17-16-34-33(38)30-20-25-10-6-7-11-29(25)43-30/h3-15,18-20,39H,16-17,21H2,1-2H3,(H,34,38)(H,35,37)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
Purchase

CHEMBL
MCE
PC cid
PC sid
UniChem

Patents
Article
PubMed
n/an/a 1.00E+4n/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