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Compile Data Set for Download or QSAR

Found 509 hits with Last Name = 'xiang' and Initial = 'js'   
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


(Homo sapiens (Human))		BDBM50173235
PNG
((S)-2-{4'-[(5-Bromo-4-methoxy-benzofuran-2-carbony...)
Show SMILES COc1c(Br)ccc2oc(cc12)C(=O)Nc1ccc(cc1)-c1ccc(cc1)S(=O)(=O)N[C@@H](C(C)C)C(O)=O
Show InChI InChI=1S/C27H25BrN2O7S/c1-15(2)24(27(32)33)30-38(34,35)19-10-6-17(7-11-19)16-4-8-18(9-5-16)29-26(31)23-14-20-22(37-23)13-12-21(28)25(20)36-3/h4-15,24,30H,1-3H3,(H,29,31)(H,32,33)/t24-/m0/s1
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n/an/a 0.400n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibitory concentration against MMP-13

Bioorg Med Chem Lett 15: 4961-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.001
BindingDB Entry DOI: 10.7270/Q20Z72TH
More data for this
Ligand-Target Pair
Pantetheinase


(Homo sapiens (Human))		BDBM394655
PNG
(US10308615, Example 12 | preparation of {2-[(pyrid...)
Show SMILES FC(F)(F)c1cccc(c1)C(=O)c1cnc(NCc2cccnc2)nc1
Show InChI InChI=1S/C18H13F3N4O/c19-18(20,21)15-5-1-4-13(7-15)16(26)14-10-24-17(25-11-14)23-9-12-3-2-6-22-8-12/h1-8,10-11H,9H2,(H,23,24,25)
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GSK



Assay Description
The vanin-1 protein was prepared in-house from a construct expressing the extracellular domain of human vanin-1 (GenBank ID NM_004666) preceded N-ter...

Bioorg Med Chem Lett 19: 3664-8 (2009)


BindingDB Entry DOI: 10.7270/Q22809Z8
More data for this
Ligand-Target Pair
Collagenase 3


(Homo sapiens (Human))		BDBM50173236
PNG
((S)-2-{4'-[(5-Bromo-benzofuran-2-carbonyl)-amino]-...)
Show SMILES CC(C)[C@H](NS(=O)(=O)c1ccc(cc1)-c1ccc(NC(=O)c2cc3cc(Br)ccc3o2)cc1)C(O)=O
Show InChI InChI=1S/C26H23BrN2O6S/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

Bioorg Med Chem Lett 15: 4961-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.001
BindingDB Entry DOI: 10.7270/Q20Z72TH
More data for this
Ligand-Target Pair
Pantetheinase


(Homo sapiens (Human))		BDBM394660
PNG
(US10308615, Example 17 | preparation of [3-(methyl...)
Show SMILES CS(=O)(=O)c1cccc(c1)C(=O)c1cnc(NC2(CC2)c2cncnc2)nc1
Show InChI InChI=1S/C19H17N5O3S/c1-28(26,27)16-4-2-3-13(7-16)17(25)14-8-22-18(23-9-14)24-19(5-6-19)15-10-20-12-21-11-15/h2-4,7-12H,5-6H2,1H3,(H,22,23,24)
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GSK



Assay Description
The vanin-1 protein was prepared in-house from a construct expressing the extracellular domain of human vanin-1 (GenBank ID NM_004666) preceded N-ter...

Bioorg Med Chem Lett 19: 3664-8 (2009)


BindingDB Entry DOI: 10.7270/Q22809Z8
More data for this
Ligand-Target Pair
72 kDa type IV collagenase


(Homo sapiens (Human))		BDBM50173236
PNG
((S)-2-{4'-[(5-Bromo-benzofuran-2-carbonyl)-amino]-...)
Show SMILES CC(C)[C@H](NS(=O)(=O)c1ccc(cc1)-c1ccc(NC(=O)c2cc3cc(Br)ccc3o2)cc1)C(O)=O
Show InChI InChI=1S/C26H23BrN2O6S/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 0.910n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibitory concentration against MMP-2

Bioorg Med Chem Lett 15: 4961-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.001
BindingDB Entry DOI: 10.7270/Q20Z72TH
More data for this
Ligand-Target Pair
Collagenase 3


(Homo sapiens (Human))		BDBM50259007
PNG
((R)-2-(4'-((4-isobutyrylphenoxy)methyl)biphenyl-4-...)
Show SMILES CC(C)[C@@H](NS(=O)(=O)c1ccc(cc1)-c1ccc(COc2ccc(cc2)C(=O)C(C)C)cc1)C(O)=O |r|
Show InChI InChI=1S/C28H31NO6S/c1-18(2)26(28(31)32)29-36(33,34)25-15-11-22(12-16-25)21-7-5-20(6-8-21)17-35-24-13-9-23(10-14-24)27(30)19(3)4/h5-16,18-19,26,29H,17H2,1-4H3,(H,31,32)/t26-/m1/s1
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Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of MMP13

Bioorg Med Chem Lett 19: 2487-91 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.056
BindingDB Entry DOI: 10.7270/Q29886WB
More data for this
Ligand-Target Pair
Pantetheinase


(Homo sapiens (Human))		BDBM395062
PNG
((2-{[(6- methylpyridin-3- yl)methyl]amino} pyrimid...)
Show SMILES Cc1ccc(CNc2ncc(cn2)C(=O)c2cccc(c2)C(F)(F)F)cn1
Show InChI InChI=1S/C19H15F3N4O/c1-12-5-6-13(8-23-12)9-24-18-25-10-15(11-26-18)17(27)14-3-2-4-16(7-14)19(20,21)22/h2-8,10-11H,9H2,1H3,(H,24,25,26)
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GSK



Assay Description
The vanin-1 protein was prepared in-house from a construct expressing the extracellular domain of human vanin-1 (GenBank ID NM_004666) preceded N-ter...

Bioorg Med Chem Lett 19: 3664-8 (2009)


BindingDB Entry DOI: 10.7270/Q22809Z8
More data for this
Ligand-Target Pair
72 kDa type IV collagenase


(Homo sapiens (Human))		BDBM50259007
PNG
((R)-2-(4'-((4-isobutyrylphenoxy)methyl)biphenyl-4-...)
Show SMILES CC(C)[C@@H](NS(=O)(=O)c1ccc(cc1)-c1ccc(COc2ccc(cc2)C(=O)C(C)C)cc1)C(O)=O |r|
Show InChI InChI=1S/C28H31NO6S/c1-18(2)26(28(31)32)29-36(33,34)25-15-11-22(12-16-25)21-7-5-20(6-8-21)17-35-24-13-9-23(10-14-24)27(30)19(3)4/h5-16,18-19,26,29H,17H2,1-4H3,(H,31,32)/t26-/m1/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 MMP2

Bioorg Med Chem Lett 19: 2487-91 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.056
BindingDB Entry DOI: 10.7270/Q29886WB
More data for this
Ligand-Target Pair
Pantetheinase


(Homo sapiens (Human))		BDBM395062
PNG
((2-{[(6- methylpyridin-3- yl)methyl]amino} pyrimid...)
Show SMILES Cc1ccc(CNc2ncc(cn2)C(=O)c2cccc(c2)C(F)(F)F)cn1
Show InChI InChI=1S/C19H15F3N4O/c1-12-5-6-13(8-23-12)9-24-18-25-10-15(11-26-18)17(27)14-3-2-4-16(7-14)19(20,21)22/h2-8,10-11H,9H2,1H3,(H,24,25,26)
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n/an/a 1.70n/an/an/an/an/an/a



GSK



Assay Description
The vanin-1 protein was prepared in-house from a construct expressing the extracellular domain of human vanin-1 (GenBank ID NM_004666) preceded N-ter...

Bioorg Med Chem Lett 19: 3664-8 (2009)


BindingDB Entry DOI: 10.7270/Q22809Z8
More data for this
Ligand-Target Pair
Pantetheinase


(Homo sapiens (Human))		BDBM394659
PNG
(US10308615, Example 16 | preparation of (2-{[1-(py...)
Show SMILES FC(F)(F)c1cccc(c1)C(=O)c1cnc(NC2(CC2)c2cncnc2)nc1
Show InChI InChI=1S/C19H14F3N5O/c20-19(21,22)14-3-1-2-12(6-14)16(28)13-7-25-17(26-8-13)27-18(4-5-18)15-9-23-11-24-10-15/h1-3,6-11H,4-5H2,(H,25,26,27)
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n/an/a 1.70n/an/an/an/an/an/a



GSK



Assay Description
The vanin-1 protein was prepared in-house from a construct expressing the extracellular domain of human vanin-1 (GenBank ID NM_004666) preceded N-ter...

Bioorg Med Chem Lett 19: 3664-8 (2009)


BindingDB Entry DOI: 10.7270/Q22809Z8
More data for this
Ligand-Target Pair
Pantetheinase


(Homo sapiens (Human))		BDBM394660
PNG
(US10308615, Example 17 | preparation of [3-(methyl...)
Show SMILES CS(=O)(=O)c1cccc(c1)C(=O)c1cnc(NC2(CC2)c2cncnc2)nc1
Show InChI InChI=1S/C19H17N5O3S/c1-28(26,27)16-4-2-3-13(7-16)17(25)14-8-22-18(23-9-14)24-19(5-6-19)15-10-20-12-21-11-15/h2-4,7-12H,5-6H2,1H3,(H,22,23,24)
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n/an/a 1.80n/an/an/an/an/an/a



GSK



Assay Description
The vanin-1 protein was prepared in-house from a construct expressing the extracellular domain of human vanin-1 (GenBank ID NM_004666) preceded N-ter...

Bioorg Med Chem Lett 19: 3664-8 (2009)


BindingDB Entry DOI: 10.7270/Q22809Z8
More data for this
Ligand-Target Pair
Pantetheinase


(Homo sapiens (Human))		BDBM394655
PNG
(US10308615, Example 12 | preparation of {2-[(pyrid...)
Show SMILES FC(F)(F)c1cccc(c1)C(=O)c1cnc(NCc2cccnc2)nc1
Show InChI InChI=1S/C18H13F3N4O/c19-18(20,21)15-5-1-4-13(7-15)16(26)14-10-24-17(25-11-14)23-9-12-3-2-6-22-8-12/h1-8,10-11H,9H2,(H,23,24,25)
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n/an/a 1.90n/an/an/an/an/an/a



GSK



Assay Description
The vanin-1 protein was prepared in-house from a construct expressing the extracellular domain of human vanin-1 (GenBank ID NM_004666) preceded N-ter...

Bioorg Med Chem Lett 19: 3664-8 (2009)


BindingDB Entry DOI: 10.7270/Q22809Z8
More data for this
Ligand-Target Pair
Collagenase 3


(Homo sapiens (Human))		BDBM50173220
PNG
((S)-2-{4'-[(5-Chloro-4-methoxy-3-methyl-benzofuran...)
Show SMILES COc1c(Cl)ccc2oc(C(=O)Nc3ccc(cc3)-c3ccc(cc3)S(=O)(=O)N[C@@H](C(C)C)C(O)=O)c(C)c12
Show InChI InChI=1S/C28H27ClN2O7S/c1-15(2)24(28(33)34)31-39(35,36)20-11-7-18(8-12-20)17-5-9-19(10-6-17)30-27(32)25-16(3)23-22(38-25)14-13-21(29)26(23)37-4/h5-15,24,31H,1-4H3,(H,30,32)(H,33,34)/t24-/m0/s1
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Wyeth Research

Curated by ChEMBL


Assay Description
Inhibitory concentration against MMP-13

Bioorg Med Chem Lett 15: 4961-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.001
BindingDB Entry DOI: 10.7270/Q20Z72TH
More data for this
Ligand-Target Pair
Pantetheinase


(Homo sapiens (Human))		BDBM394656
PNG
(US10308615, Example 13 | [3-(methylsulfonyl)phenyl...)
Show SMILES CS(=O)(=O)c1cccc(c1)C(=O)c1cnc(NCc2cccnc2)nc1
Show InChI InChI=1S/C18H16N4O3S/c1-26(24,25)16-6-2-5-14(8-16)17(23)15-11-21-18(22-12-15)20-10-13-4-3-7-19-9-13/h2-9,11-12H,10H2,1H3,(H,20,21,22)
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n/an/a 2n/an/an/an/an/an/a



GSK



Assay Description
The vanin-1 protein was prepared in-house from a construct expressing the extracellular domain of human vanin-1 (GenBank ID NM_004666) preceded N-ter...

Bioorg Med Chem Lett 19: 3664-8 (2009)


BindingDB Entry DOI: 10.7270/Q22809Z8
More data for this
Ligand-Target Pair
Pantetheinase


(Homo sapiens (Human))		BDBM394645
PNG
(3-[(2-{[1-(pyridin-3-yl)cyclopropyl]amino}pyrimidi...)
Show SMILES O=C(c1cnc(NC2(CC2)c2cccnc2)nc1)c1cccc(c1)C#N
Show InChI InChI=1S/C20H15N5O/c21-10-14-3-1-4-15(9-14)18(26)16-11-23-19(24-12-16)25-20(6-7-20)17-5-2-8-22-13-17/h1-5,8-9,11-13H,6-7H2,(H,23,24,25)
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GSK



Assay Description
The vanin-1 protein was prepared in-house from a construct expressing the extracellular domain of human vanin-1 (GenBank ID NM_004666) preceded N-ter...

Bioorg Med Chem Lett 19: 3664-8 (2009)


BindingDB Entry DOI: 10.7270/Q22809Z8
More data for this
Ligand-Target Pair
Collagenase 3


(Homo sapiens (Human))		BDBM50173218
PNG
((S)-2-{4'-[(5-Iodo-4-methoxy-3-methyl-benzofuran-2...)
Show SMILES COc1c(I)ccc2oc(C(=O)Nc3ccc(cc3)-c3ccc(cc3)S(=O)(=O)N[C@@H](C(C)C)C(O)=O)c(C)c12
Show InChI InChI=1S/C28H27IN2O7S/c1-15(2)24(28(33)34)31-39(35,36)20-11-7-18(8-12-20)17-5-9-19(10-6-17)30-27(32)25-16(3)23-22(38-25)14-13-21(29)26(23)37-4/h5-15,24,31H,1-4H3,(H,30,32)(H,33,34)/t24-/m0/s1
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Wyeth Research

Curated by ChEMBL


Assay Description
Inhibitory concentration against MMP-13

Bioorg Med Chem Lett 15: 4961-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.001
BindingDB Entry DOI: 10.7270/Q20Z72TH
More data for this
Ligand-Target Pair
Collagenase 3


(Homo sapiens (Human))		BDBM50259009
PNG
((R)-3-methyl-2-(4'-((5-oxo-5,6,7,8-tetrahydronapht...)
Show SMILES CC(C)[C@@H](NS(=O)(=O)c1ccc(cc1)-c1ccc(COc2ccc3C(=O)CCCc3c2)cc1)C(O)=O |r|
Show InChI InChI=1S/C28H29NO6S/c1-18(2)27(28(31)32)29-36(33,34)24-13-10-21(11-14-24)20-8-6-19(7-9-20)17-35-23-12-15-25-22(16-23)4-3-5-26(25)30/h6-16,18,27,29H,3-5,17H2,1-2H3,(H,31,32)/t27-/m1/s1
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Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of MMP13

Bioorg Med Chem Lett 19: 2487-91 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.056
BindingDB Entry DOI: 10.7270/Q29886WB
More data for this
Ligand-Target Pair
Collagenase 3


(Homo sapiens (Human))		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

Bioorg Med Chem Lett 15: 4961-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.001
BindingDB Entry DOI: 10.7270/Q20Z72TH
More data for this
Ligand-Target Pair
Collagenase 3


(Homo sapiens (Human))		BDBM50173223
PNG
((S)-2-(4'-(5-bromo-4-methoxy-3-methylbenzofuran-2-...)
Show SMILES COc1c(Br)ccc2oc(C(=O)Nc3ccc(cc3)-c3ccc(cc3)S(=O)(=O)N[C@@H](C(C)C)C(O)=O)c(C)c12
Show InChI InChI=1S/C28H27BrN2O7S/c1-15(2)24(28(33)34)31-39(35,36)20-11-7-18(8-12-20)17-5-9-19(10-6-17)30-27(32)25-16(3)23-22(38-25)14-13-21(29)26(23)37-4/h5-15,24,31H,1-4H3,(H,30,32)(H,33,34)/t24-/m0/s1
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Wyeth Research

Curated by ChEMBL


Assay Description
Inhibitory concentration against MMP-13

Bioorg Med Chem Lett 15: 4961-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.001
BindingDB Entry DOI: 10.7270/Q20Z72TH
More data for this
Ligand-Target Pair
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 2.40n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibitory concentration against MMP-13

Bioorg Med Chem Lett 15: 4961-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.001
BindingDB Entry DOI: 10.7270/Q20Z72TH
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Pantetheinase


(Homo sapiens (Human))		BDBM394659
PNG
(US10308615, Example 16 | preparation of (2-{[1-(py...)
Show SMILES FC(F)(F)c1cccc(c1)C(=O)c1cnc(NC2(CC2)c2cncnc2)nc1
Show InChI InChI=1S/C19H14F3N5O/c20-19(21,22)14-3-1-2-12(6-14)16(28)13-7-25-17(26-8-13)27-18(4-5-18)15-9-23-11-24-10-15/h1-3,6-11H,4-5H2,(H,25,26,27)
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n/an/a 2.60n/an/an/an/an/an/a



GSK



Assay Description
The vanin-1 protein was prepared in-house from a construct expressing the extracellular domain of human vanin-1 (GenBank ID NM_004666) preceded N-ter...

Bioorg Med Chem Lett 19: 3664-8 (2009)


BindingDB Entry DOI: 10.7270/Q22809Z8
More data for this
Ligand-Target Pair
Collagenase 3


(Homo sapiens (Human))		BDBM24043
PNG
((2R)-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-/m1/s1
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n/an/a 2.60n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibitory concentration against MMP-13

Bioorg Med Chem Lett 15: 4961-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.001
BindingDB Entry DOI: 10.7270/Q20Z72TH
More data for this
Ligand-Target Pair
Pantetheinase


(Homo sapiens (Human))		BDBM394655
PNG
(US10308615, Example 12 | preparation of {2-[(pyrid...)
Show SMILES FC(F)(F)c1cccc(c1)C(=O)c1cnc(NCc2cccnc2)nc1
Show InChI InChI=1S/C18H13F3N4O/c19-18(20,21)15-5-1-4-13(7-15)16(26)14-10-24-17(25-11-14)23-9-12-3-2-6-22-8-12/h1-8,10-11H,9H2,(H,23,24,25)
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n/an/a 2.90n/an/an/an/an/an/a



GSK



Assay Description
The vanin-1 protein was prepared in-house from a construct expressing the extracellular domain of human vanin-1 (GenBank ID NM_004666) preceded N-ter...

Bioorg Med Chem Lett 19: 3664-8 (2009)


BindingDB Entry DOI: 10.7270/Q22809Z8
More data for this
Ligand-Target Pair
Collagenase 3


(Homo sapiens (Human))		BDBM50173224
PNG
((S)-2-{4'-[(5-Bromo-3-methyl-benzofuran-2-carbonyl...)
Show SMILES CC(C)[C@H](NS(=O)(=O)c1ccc(cc1)-c1ccc(NC(=O)c2oc3ccc(Br)cc3c2C)cc1)C(O)=O
Show InChI InChI=1S/C27H25BrN2O6S/c1-15(2)24(27(32)33)30-37(34,35)21-11-6-18(7-12-21)17-4-9-20(10-5-17)29-26(31)25-16(3)22-14-19(28)8-13-23(22)36-25/h4-15,24,30H,1-3H3,(H,29,31)(H,32,33)/t24-/m0/s1
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n/an/a 3n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibitory concentration against MMP-13

Bioorg Med Chem Lett 15: 4961-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.001
BindingDB Entry DOI: 10.7270/Q20Z72TH
More data for this
Ligand-Target Pair
Collagenase 3


(Homo sapiens (Human))		BDBM50173229
PNG
((S)-2-{4'-[(5-Cyano-4-methoxy-3-methyl-benzofuran-...)
Show SMILES COc1c(ccc2oc(C(=O)Nc3ccc(cc3)-c3ccc(cc3)S(=O)(=O)N[C@@H](C(C)C)C(O)=O)c(C)c12)C#N
Show InChI InChI=1S/C29H27N3O7S/c1-16(2)25(29(34)35)32-40(36,37)22-12-7-19(8-13-22)18-5-10-21(11-6-18)31-28(33)26-17(3)24-23(39-26)14-9-20(15-30)27(24)38-4/h5-14,16,25,32H,1-4H3,(H,31,33)(H,34,35)/t25-/m0/s1
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n/an/a 3n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibitory concentration against MMP-13

Bioorg Med Chem Lett 15: 4961-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.001
BindingDB Entry DOI: 10.7270/Q20Z72TH
More data for this
Ligand-Target Pair
Collagenase 3


(Homo sapiens (Human))		BDBM50173237
PNG
((S)-2-{4'-[(5-Acetyl-4-hydroxy-3-methyl-benzofuran...)
Show SMILES CC(C)[C@H](NS(=O)(=O)c1ccc(cc1)-c1ccc(NC(=O)c2oc3ccc(C(C)=O)c(O)c3c2C)cc1)C(O)=O
Show InChI InChI=1S/C29H28N2O8S/c1-15(2)25(29(35)36)31-40(37,38)21-11-7-19(8-12-21)18-5-9-20(10-6-18)30-28(34)27-16(3)24-23(39-27)14-13-22(17(4)32)26(24)33/h5-15,25,31,33H,1-4H3,(H,30,34)(H,35,36)/t25-/m0/s1
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n/an/a 3.20n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibitory concentration against MMP-13

Bioorg Med Chem Lett 15: 4961-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.001
BindingDB Entry DOI: 10.7270/Q20Z72TH
More data for this
Ligand-Target Pair
Collagenase 3


(Homo sapiens (Human))		BDBM50173221
PNG
((R)-2-{4'-[(5-Bromo-4-methoxy-3-methyl-benzofuran-...)
Show SMILES COc1c(Br)ccc2oc(C(=O)Nc3ccc(cc3)-c3ccc(cc3)S(=O)(=O)N[C@H](C(C)C)C(O)=O)c(C)c12
Show InChI InChI=1S/C28H27BrN2O7S/c1-15(2)24(28(33)34)31-39(35,36)20-11-7-18(8-12-20)17-5-9-19(10-6-17)30-27(32)25-16(3)23-22(38-25)14-13-21(29)26(23)37-4/h5-15,24,31H,1-4H3,(H,30,32)(H,33,34)/t24-/m1/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

Bioorg Med Chem Lett 15: 4961-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.001
BindingDB Entry DOI: 10.7270/Q20Z72TH
More data for this
Ligand-Target Pair
Pantetheinase


(Homo sapiens (Human))		BDBM394648
PNG
(3-[(2-{[1-(pyrazin-2-yl)cyclopropyl]amino}pyrimidi...)
Show SMILES O=C(c1cnc(NC2(CC2)c2cnccn2)nc1)c1cccc(c1)C#N
Show InChI InChI=1S/C19H14N6O/c20-9-13-2-1-3-14(8-13)17(26)15-10-23-18(24-11-15)25-19(4-5-19)16-12-21-6-7-22-16/h1-3,6-8,10-12H,4-5H2,(H,23,24,25)
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n/an/a 3.40n/an/an/an/an/an/a



GSK



Assay Description
The vanin-1 protein was prepared in-house from a construct expressing the extracellular domain of human vanin-1 (GenBank ID NM_004666) preceded N-ter...

Bioorg Med Chem Lett 19: 3664-8 (2009)


BindingDB Entry DOI: 10.7270/Q22809Z8
More data for this
Ligand-Target Pair
Pantetheinase


(Homo sapiens (Human))		BDBM395070
PNG
(US10308615, Example 81 | [4-fluoro-3- (trifluorome...)
Show SMILES Fc1ccc(cc1C(F)(F)F)C(=O)c1cnc(NCc2cccnc2)nc1
Show InChI InChI=1S/C18H12F4N4O/c19-15-4-3-12(6-14(15)18(20,21)22)16(27)13-9-25-17(26-10-13)24-8-11-2-1-5-23-7-11/h1-7,9-10H,8H2,(H,24,25,26)
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n/an/a 3.40n/an/an/an/an/an/a



GSK



Assay Description
The vanin-1 protein was prepared in-house from a construct expressing the extracellular domain of human vanin-1 (GenBank ID NM_004666) preceded N-ter...

Bioorg Med Chem Lett 19: 3664-8 (2009)


BindingDB Entry DOI: 10.7270/Q22809Z8
More data for this
Ligand-Target Pair
72 kDa type IV collagenase


(Homo sapiens (Human))		BDBM50258875
PNG
((R)-2-(4'-((4-(4-fluorobenzoyl)phenoxy)methyl)biph...)
Show SMILES CC(C)[C@@H](NS(=O)(=O)c1ccc(cc1)-c1ccc(COc2ccc(cc2)C(=O)c2ccc(F)cc2)cc1)C(O)=O |r|
Show InChI InChI=1S/C31H28FNO6S/c1-20(2)29(31(35)36)33-40(37,38)28-17-11-23(12-18-28)22-5-3-21(4-6-22)19-39-27-15-9-25(10-16-27)30(34)24-7-13-26(32)14-8-24/h3-18,20,29,33H,19H2,1-2H3,(H,35,36)/t29-/m1/s1
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n/an/a 3.60n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of MMP2

Bioorg Med Chem Lett 19: 2487-91 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.056
BindingDB Entry DOI: 10.7270/Q29886WB
More data for this
Ligand-Target Pair
Collagenase 3


(Homo sapiens (Human))		BDBM50173228
PNG
((S)-2-{4'-[(5-Ethyl-4-methoxy-3-methyl-benzofuran-...)
Show SMILES CCc1ccc2oc(C(=O)Nc3ccc(cc3)-c3ccc(cc3)S(=O)(=O)N[C@@H](C(C)C)C(O)=O)c(C)c2c1OC
Show InChI InChI=1S/C30H32N2O7S/c1-6-19-11-16-24-25(28(19)38-5)18(4)27(39-24)29(33)31-22-12-7-20(8-13-22)21-9-14-23(15-10-21)40(36,37)32-26(17(2)3)30(34)35/h7-17,26,32H,6H2,1-5H3,(H,31,33)(H,34,35)/t26-/m0/s1
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n/an/a 3.80n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibitory concentration against MMP-13

Bioorg Med Chem Lett 15: 4961-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.001
BindingDB Entry DOI: 10.7270/Q20Z72TH
More data for this
Ligand-Target Pair
Pantetheinase


(Homo sapiens (Human))		BDBM394650
PNG
(3-[(2-{[1-(pyridin-3-yl)ethyl]amino}pyrimidin-5-yl...)
Show SMILES CC(Nc1ncc(cn1)C(=O)c1cccc(c1)C#N)c1cccnc1
Show InChI InChI=1S/C19H15N5O/c1-13(16-6-3-7-21-10-16)24-19-22-11-17(12-23-19)18(25)15-5-2-4-14(8-15)9-20/h2-8,10-13H,1H3,(H,22,23,24)
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n/an/a 3.90n/an/an/an/an/an/a



GSK



Assay Description
The vanin-1 protein was prepared in-house from a construct expressing the extracellular domain of human vanin-1 (GenBank ID NM_004666) preceded N-ter...

Bioorg Med Chem Lett 19: 3664-8 (2009)


BindingDB Entry DOI: 10.7270/Q22809Z8
More data for this
Ligand-Target Pair
Pantetheinase


(Homo sapiens (Human))		BDBM395107
PNG
(3-({2-[(pyridin-3- ylmethyl)amino] pyrimidin-5- yl...)
Show SMILES O=C(c1cnc(NCc2cccnc2)nc1)c1cccc(c1)C#N
Show InChI InChI=1S/C18H13N5O/c19-8-13-3-1-5-15(7-13)17(24)16-11-22-18(23-12-16)21-10-14-4-2-6-20-9-14/h1-7,9,11-12H,10H2,(H,21,22,23)
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n/an/a 4n/an/an/an/an/an/a



GSK



Assay Description
The vanin-1 protein was prepared in-house from a construct expressing the extracellular domain of human vanin-1 (GenBank ID NM_004666) preceded N-ter...

Bioorg Med Chem Lett 19: 3664-8 (2009)


BindingDB Entry DOI: 10.7270/Q22809Z8
More data for this
Ligand-Target Pair
Pantetheinase


(Homo sapiens (Human))		BDBM394644
PNG
(3-[(2-{[1-(pyrimidin-5-yl)cyclopropyl]amino}pyrimi...)
Show SMILES O=C(c1cnc(NC2(CC2)c2cncnc2)nc1)c1cccc(c1)C#N
Show InChI InChI=1S/C19H14N6O/c20-7-13-2-1-3-14(6-13)17(26)15-8-23-18(24-9-15)25-19(4-5-19)16-10-21-12-22-11-16/h1-3,6,8-12H,4-5H2,(H,23,24,25)
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n/an/a 4.10n/an/an/an/an/an/a



GSK



Assay Description
The vanin-1 protein was prepared in-house from a construct expressing the extracellular domain of human vanin-1 (GenBank ID NM_004666) preceded N-ter...

Bioorg Med Chem Lett 19: 3664-8 (2009)


BindingDB Entry DOI: 10.7270/Q22809Z8
More data for this
Ligand-Target Pair
Collagenase 3


(Homo sapiens (Human))		BDBM24047
PNG
((2R)-3-methyl-2-[(4-{4-[(3-methyl-1-benzofuran-2-y...)
Show SMILES CC(C)[C@@H](NS(=O)(=O)c1ccc(cc1)-c1ccc(OCc2oc3ccccc3c2C)cc1)C(O)=O |r|
Show InChI InChI=1S/C27H27NO6S/c1-17(2)26(27(29)30)28-35(31,32)22-14-10-20(11-15-22)19-8-12-21(13-9-19)33-16-25-18(3)23-6-4-5-7-24(23)34-25/h4-15,17,26,28H,16H2,1-3H3,(H,29,30)/t26-/m1/s1
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n/an/a 4.40n/an/an/an/a7.522



Wyeth Research



Assay Description
A continuous assay was used in which the substrate is a synthetic peptide containing a fluorescent group (7-methoxycoumarin), which is quenched by en...

Bioorg Med Chem Lett 16: 311-6 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.001
BindingDB Entry DOI: 10.7270/Q2CJ8BS1
More data for this
Ligand-Target Pair
72 kDa type IV collagenase


(Homo sapiens (Human))		BDBM24043
PNG
((2R)-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-/m1/s1
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n/an/a 4.60n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibitory concentration against MMP-2

Bioorg Med Chem Lett 15: 4961-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.001
BindingDB Entry DOI: 10.7270/Q20Z72TH
More data for this
Ligand-Target Pair
Pantetheinase


(Homo sapiens (Human))		BDBM395107
PNG
(3-({2-[(pyridin-3- ylmethyl)amino] pyrimidin-5- yl...)
Show SMILES O=C(c1cnc(NCc2cccnc2)nc1)c1cccc(c1)C#N
Show InChI InChI=1S/C18H13N5O/c19-8-13-3-1-5-15(7-13)17(24)16-11-22-18(23-12-16)21-10-14-4-2-6-20-9-14/h1-7,9,11-12H,10H2,(H,21,22,23)
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n/an/a 4.60n/an/an/an/an/an/a



GSK



Assay Description
The vanin-1 protein was prepared in-house from a construct expressing the extracellular domain of human vanin-1 (GenBank ID NM_004666) preceded N-ter...

Bioorg Med Chem Lett 19: 3664-8 (2009)


BindingDB Entry DOI: 10.7270/Q22809Z8
More data for this
Ligand-Target Pair
Collagenase 3


(Homo sapiens (Human))		BDBM50173222
PNG
((S)-2-{4'-[(4-methoxy-3,5-dimethyl-benzofuran-2-ca...)
Show SMILES COc1c(C)ccc2oc(C(=O)Nc3ccc(cc3)-c3ccc(cc3)S(=O)(=O)N[C@@H](C(C)C)C(O)=O)c(C)c12
Show InChI InChI=1S/C29H30N2O7S/c1-16(2)25(29(33)34)31-39(35,36)22-13-9-20(10-14-22)19-7-11-21(12-8-19)30-28(32)27-18(4)24-23(38-27)15-6-17(3)26(24)37-5/h6-16,25,31H,1-5H3,(H,30,32)(H,33,34)/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

Bioorg Med Chem Lett 15: 4961-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.001
BindingDB Entry DOI: 10.7270/Q20Z72TH
More data for this
Ligand-Target Pair
72 kDa type IV collagenase


(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 5n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibitory concentration against MMP-2

Bioorg Med Chem Lett 15: 4961-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.001
BindingDB Entry DOI: 10.7270/Q20Z72TH
More data for this
Ligand-Target Pair
72 kDa type IV collagenase


(Homo sapiens (Human))		BDBM50258917
PNG
((R)-2-(4'-((4-(cyclohexanecarbonyl)phenoxy)methyl)...)
Show SMILES CC(C)[C@@H](NS(=O)(=O)c1ccc(cc1)-c1ccc(COc2ccc(cc2)C(=O)C2CCCCC2)cc1)C(O)=O |r|
Show InChI InChI=1S/C31H35NO6S/c1-21(2)29(31(34)35)32-39(36,37)28-18-14-24(15-19-28)23-10-8-22(9-11-23)20-38-27-16-12-26(13-17-27)30(33)25-6-4-3-5-7-25/h8-19,21,25,29,32H,3-7,20H2,1-2H3,(H,34,35)/t29-/m1/s1
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n/an/a 5.30n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of MMP2

Bioorg Med Chem Lett 19: 2487-91 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.056
BindingDB Entry DOI: 10.7270/Q29886WB
More data for this
Ligand-Target Pair
Collagenase 3


(Homo sapiens (Human))		BDBM50173226
PNG
((S)-3-Methyl-2-{4'-[(3-methyl-benzofuran-2-carbony...)
Show SMILES CC(C)[C@H](NS(=O)(=O)c1ccc(cc1)-c1ccc(NC(=O)c2oc3ccccc3c2C)cc1)C(O)=O
Show InChI InChI=1S/C27H26N2O6S/c1-16(2)24(27(31)32)29-36(33,34)21-14-10-19(11-15-21)18-8-12-20(13-9-18)28-26(30)25-17(3)22-6-4-5-7-23(22)35-25/h4-16,24,29H,1-3H3,(H,28,30)(H,31,32)/t24-/m0/s1
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n/an/a 5.90n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibitory concentration against MMP-13

Bioorg Med Chem Lett 15: 4961-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.001
BindingDB Entry DOI: 10.7270/Q20Z72TH
More data for this
Ligand-Target Pair
Pantetheinase


(Homo sapiens (Human))		BDBM395108
PNG
(US10308615, Example 119 | {2-[(pyrimidin-5- ylmeth...)
Show SMILES FC(F)(F)c1cccc(c1)C(=O)c1cnc(NCc2cncnc2)nc1
Show InChI InChI=1S/C17H12F3N5O/c18-17(19,20)14-3-1-2-12(4-14)15(26)13-8-24-16(25-9-13)23-7-11-5-21-10-22-6-11/h1-6,8-10H,7H2,(H,23,24,25)
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n/an/a 6.10n/an/an/an/an/an/a



GSK



Assay Description
The vanin-1 protein was prepared in-house from a construct expressing the extracellular domain of human vanin-1 (GenBank ID NM_004666) preceded N-ter...

Bioorg Med Chem Lett 19: 3664-8 (2009)


BindingDB Entry DOI: 10.7270/Q22809Z8
More data for this
Ligand-Target Pair
Pantetheinase


(Homo sapiens (Human))		BDBM394654
PNG
(US10308615, Example 11 | {2-[(pyrazin-2-ylmethyl)a...)
Show SMILES FC(F)(F)c1cccc(c1)C(=O)c1cnc(NCc2cnccn2)nc1
Show InChI InChI=1S/C17H12F3N5O/c18-17(19,20)13-3-1-2-11(6-13)15(26)12-7-23-16(24-8-12)25-10-14-9-21-4-5-22-14/h1-9H,10H2,(H,23,24,25)
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n/an/a<6.20n/an/an/an/an/an/a



GSK



Assay Description
The vanin-1 protein was prepared in-house from a construct expressing the extracellular domain of human vanin-1 (GenBank ID NM_004666) preceded N-ter...

Bioorg Med Chem Lett 19: 3664-8 (2009)


BindingDB Entry DOI: 10.7270/Q22809Z8
More data for this
Ligand-Target Pair
72 kDa type IV collagenase


(Homo sapiens (Human))		BDBM50259009
PNG
((R)-3-methyl-2-(4'-((5-oxo-5,6,7,8-tetrahydronapht...)
Show SMILES CC(C)[C@@H](NS(=O)(=O)c1ccc(cc1)-c1ccc(COc2ccc3C(=O)CCCc3c2)cc1)C(O)=O |r|
Show InChI InChI=1S/C28H29NO6S/c1-18(2)27(28(31)32)29-36(33,34)24-13-10-21(11-14-24)20-8-6-19(7-9-20)17-35-23-12-15-25-22(16-23)4-3-5-26(25)30/h6-16,18,27,29H,3-5,17H2,1-2H3,(H,31,32)/t27-/m1/s1
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n/an/a 6.30n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of MMP2

Bioorg Med Chem Lett 19: 2487-91 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.056
BindingDB Entry DOI: 10.7270/Q29886WB
More data for this
Ligand-Target Pair
Collagenase 3


(Homo sapiens (Human))		BDBM50258875
PNG
((R)-2-(4'-((4-(4-fluorobenzoyl)phenoxy)methyl)biph...)
Show SMILES CC(C)[C@@H](NS(=O)(=O)c1ccc(cc1)-c1ccc(COc2ccc(cc2)C(=O)c2ccc(F)cc2)cc1)C(O)=O |r|
Show InChI InChI=1S/C31H28FNO6S/c1-20(2)29(31(35)36)33-40(37,38)28-17-11-23(12-18-28)22-5-3-21(4-6-22)19-39-27-15-9-25(10-16-27)30(34)24-7-13-26(32)14-8-24/h3-18,20,29,33H,19H2,1-2H3,(H,35,36)/t29-/m1/s1
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n/an/a 6.30n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of MMP13

Bioorg Med Chem Lett 19: 2487-91 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.056
BindingDB Entry DOI: 10.7270/Q29886WB
More data for this
Ligand-Target Pair
Pantetheinase


(Homo sapiens (Human))		BDBM394654
PNG
(US10308615, Example 11 | {2-[(pyrazin-2-ylmethyl)a...)
Show SMILES FC(F)(F)c1cccc(c1)C(=O)c1cnc(NCc2cnccn2)nc1
Show InChI InChI=1S/C17H12F3N5O/c18-17(19,20)13-3-1-2-11(6-13)15(26)12-7-23-16(24-8-12)25-10-14-9-21-4-5-22-14/h1-9H,10H2,(H,23,24,25)
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n/an/a 6.40n/an/an/an/an/an/a



GSK



Assay Description
The vanin-1 protein was prepared in-house from a construct expressing the extracellular domain of human vanin-1 (GenBank ID NM_004666) preceded N-ter...

Bioorg Med Chem Lett 19: 3664-8 (2009)


BindingDB Entry DOI: 10.7270/Q22809Z8
More data for this
Ligand-Target Pair
Pantetheinase


(Homo sapiens (Human))		BDBM394644
PNG
(3-[(2-{[1-(pyrimidin-5-yl)cyclopropyl]amino}pyrimi...)
Show SMILES O=C(c1cnc(NC2(CC2)c2cncnc2)nc1)c1cccc(c1)C#N
Show InChI InChI=1S/C19H14N6O/c20-7-13-2-1-3-14(6-13)17(26)15-8-23-18(24-9-15)25-19(4-5-19)16-10-21-12-22-11-16/h1-3,6,8-12H,4-5H2,(H,23,24,25)
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n/an/a 7n/an/an/an/an/an/a



GSK



Assay Description
The vanin-1 protein was prepared in-house from a construct expressing the extracellular domain of human vanin-1 (GenBank ID NM_004666) preceded N-ter...

Bioorg Med Chem Lett 19: 3664-8 (2009)


BindingDB Entry DOI: 10.7270/Q22809Z8
More data for this
Ligand-Target Pair
Collagenase 3


(Homo sapiens (Human))		BDBM50173225
PNG
((S)-2-{4'-[(5-ethyl-4-hydroxy-3-methyl-benzofuran-...)
Show SMILES CCc1ccc2oc(C(=O)Nc3ccc(cc3)-c3ccc(cc3)S(=O)(=O)N[C@@H](C(C)C)C(O)=O)c(C)c2c1O
Show InChI InChI=1S/C29H30N2O7S/c1-5-18-10-15-23-24(26(18)32)17(4)27(38-23)28(33)30-21-11-6-19(7-12-21)20-8-13-22(14-9-20)39(36,37)31-25(16(2)3)29(34)35/h6-16,25,31-32H,5H2,1-4H3,(H,30,33)(H,34,35)/t25-/m0/s1
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n/an/a 7.10n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibitory concentration against MMP-13

Bioorg Med Chem Lett 15: 4961-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.001
BindingDB Entry DOI: 10.7270/Q20Z72TH
More data for this
Ligand-Target Pair
72 kDa type IV collagenase


(Homo sapiens (Human))		BDBM50173235
PNG
((S)-2-{4'-[(5-Bromo-4-methoxy-benzofuran-2-carbony...)
Show SMILES COc1c(Br)ccc2oc(cc12)C(=O)Nc1ccc(cc1)-c1ccc(cc1)S(=O)(=O)N[C@@H](C(C)C)C(O)=O
Show InChI InChI=1S/C27H25BrN2O7S/c1-15(2)24(27(32)33)30-38(34,35)19-10-6-17(7-11-19)16-4-8-18(9-5-16)29-26(31)23-14-20-22(37-23)13-12-21(28)25(20)36-3/h4-15,24,30H,1-3H3,(H,29,31)(H,32,33)/t24-/m0/s1
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n/an/a 7.10n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibitory concentration against MMP-2

Bioorg Med Chem Lett 15: 4961-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.001
BindingDB Entry DOI: 10.7270/Q20Z72TH
More data for this
Ligand-Target Pair
Pantetheinase


(Homo sapiens (Human))		BDBM394678
PNG
(4-[({5-[3- (trifluoromethyl) benzoyl]pyrimidin- 2-...)
Show SMILES NC(=O)c1ccc(CNc2ncc(cn2)C(=O)c2cccc(c2)C(F)(F)F)cc1
Show InChI InChI=1S/C20H15F3N4O2/c21-20(22,23)16-3-1-2-14(8-16)17(28)15-10-26-19(27-11-15)25-9-12-4-6-13(7-5-12)18(24)29/h1-8,10-11H,9H2,(H2,24,29)(H,25,26,27)
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n/an/a 7.30n/an/an/an/an/an/a



GSK



Assay Description
The vanin-1 protein was prepared in-house from a construct expressing the extracellular domain of human vanin-1 (GenBank ID NM_004666) preceded N-ter...

Bioorg Med Chem Lett 19: 3664-8 (2009)


BindingDB Entry DOI: 10.7270/Q22809Z8
More data for this
Ligand-Target Pair
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