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PubMed code 27914947

Compile data set for download or QSAR
Found 11 hits of Enzyme Inhibition Constant Data   
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))		BDBM50332945
PNG
(CHEMBL1232074 | N-hydroxy-2-(4-methoxy-N-(2-((2R,3...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CC(=O)NO |r|
Show InChI InChI=1S/C17H26N2O11S/c1-28-10-2-4-11(5-3-10)31(26,27)19(8-13(21)18-25)6-7-29-17-16(24)15(23)14(22)12(9-20)30-17/h2-5,12,14-17,20,22-25H,6-9H2,1H3,(H,18,21)/t12-,14-,15+,16-,17-/m1/s1
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 1.70n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL


Assay Description
Inhibition of MMP-13 catalytic domain (unknown origin) assessed as inhibition of hydrolysis of Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 substrate measured...

Bioorg Med Chem 25: 523-527 (2017)


Article DOI: 10.1016/j.bmc.2016.11.028
BindingDB Entry DOI: 10.7270/Q2VH5QVB
More data for this
Ligand-Target Pair
Macrophage metalloelastase


(Homo sapiens (Human))		BDBM50332945
PNG
(CHEMBL1232074 | N-hydroxy-2-(4-methoxy-N-(2-((2R,3...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CC(=O)NO |r|
Show InChI InChI=1S/C17H26N2O11S/c1-28-10-2-4-11(5-3-10)31(26,27)19(8-13(21)18-25)6-7-29-17-16(24)15(23)14(22)12(9-20)30-17/h2-5,12,14-17,20,22-25H,6-9H2,1H3,(H,18,21)/t12-,14-,15+,16-,17-/m1/s1
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 14n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL


Assay Description
Inhibition of MMP-12 catalytic domain (unknown origin) assessed as inhibition of hydrolysis of Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 substrate measured...

Bioorg Med Chem 25: 523-527 (2017)


Article DOI: 10.1016/j.bmc.2016.11.028
BindingDB Entry DOI: 10.7270/Q2VH5QVB
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
72 kDa type IV collagenase


(Homo sapiens (Human))		BDBM50209097
PNG
(CHEMBL3885369)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CCCCCNC(=O)CCCCC(=O)NCCNC(=O)CCN(CCNC(=O)OC(C)(C)C)CCC(=O)NCCNC(=O)CCCCC(=O)NCCCCCN([C@H](CO)C(=O)NO)S(=O)(=O)c1ccc(OC)cc1)[C@H](CO)C(=O)NO |r|
Show InChI InChI=1S/C59H98N12O20S2/c1-59(2,3)91-58(82)66-36-41-69(39-28-54(78)64-34-32-62-52(76)18-10-8-16-50(74)60-30-12-6-14-37-70(48(42-72)56(80)67-83)92(85,86)46-24-20-44(89-4)21-25-46)40-29-55(79)65-35-33-63-53(77)19-11-9-17-51(75)61-31-13-7-15-38-71(49(43-73)57(81)68-84)93(87,88)47-26-22-45(90-5)23-27-47/h20-27,48-49,72-73,83-84H,6-19,28-43H2,1-5H3,(H,60,74)(H,61,75)(H,62,76)(H,63,77)(H,64,78)(H,65,79)(H,66,82)(H,67,80)(H,68,81)/t48-,49-/m1/s1
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 16n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL


Assay Description
Inhibition of MMP-2 (unknown origin) assessed as inhibition of hydrolysis of Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 substrate by fluorimetric assay

Bioorg Med Chem 25: 523-527 (2017)


Article DOI: 10.1016/j.bmc.2016.11.028
BindingDB Entry DOI: 10.7270/Q2VH5QVB
More data for this
Ligand-Target Pair
Matrix metalloproteinase-9


(Homo sapiens (Human))		BDBM50209097
PNG
(CHEMBL3885369)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CCCCCNC(=O)CCCCC(=O)NCCNC(=O)CCN(CCNC(=O)OC(C)(C)C)CCC(=O)NCCNC(=O)CCCCC(=O)NCCCCCN([C@H](CO)C(=O)NO)S(=O)(=O)c1ccc(OC)cc1)[C@H](CO)C(=O)NO |r|
Show InChI InChI=1S/C59H98N12O20S2/c1-59(2,3)91-58(82)66-36-41-69(39-28-54(78)64-34-32-62-52(76)18-10-8-16-50(74)60-30-12-6-14-37-70(48(42-72)56(80)67-83)92(85,86)46-24-20-44(89-4)21-25-46)40-29-55(79)65-35-33-63-53(77)19-11-9-17-51(75)61-31-13-7-15-38-71(49(43-73)57(81)68-84)93(87,88)47-26-22-45(90-5)23-27-47/h20-27,48-49,72-73,83-84H,6-19,28-43H2,1-5H3,(H,60,74)(H,61,75)(H,62,76)(H,63,77)(H,64,78)(H,65,79)(H,66,82)(H,67,80)(H,68,81)/t48-,49-/m1/s1
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 18n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MMP-9 catalytic domain (112 to 445 residues) expressed in Escherichia coli assessed as inhibition of hydrolysis of Mc...

Bioorg Med Chem 25: 523-527 (2017)


Article DOI: 10.1016/j.bmc.2016.11.028
BindingDB Entry DOI: 10.7270/Q2VH5QVB
More data for this
Ligand-Target Pair
Macrophage metalloelastase


(Homo sapiens (Human))		BDBM50209097
PNG
(CHEMBL3885369)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CCCCCNC(=O)CCCCC(=O)NCCNC(=O)CCN(CCNC(=O)OC(C)(C)C)CCC(=O)NCCNC(=O)CCCCC(=O)NCCCCCN([C@H](CO)C(=O)NO)S(=O)(=O)c1ccc(OC)cc1)[C@H](CO)C(=O)NO |r|
Show InChI InChI=1S/C59H98N12O20S2/c1-59(2,3)91-58(82)66-36-41-69(39-28-54(78)64-34-32-62-52(76)18-10-8-16-50(74)60-30-12-6-14-37-70(48(42-72)56(80)67-83)92(85,86)46-24-20-44(89-4)21-25-46)40-29-55(79)65-35-33-63-53(77)19-11-9-17-51(75)61-31-13-7-15-38-71(49(43-73)57(81)68-84)93(87,88)47-26-22-45(90-5)23-27-47/h20-27,48-49,72-73,83-84H,6-19,28-43H2,1-5H3,(H,60,74)(H,61,75)(H,62,76)(H,63,77)(H,64,78)(H,65,79)(H,66,82)(H,67,80)(H,68,81)/t48-,49-/m1/s1
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 23n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL


Assay Description
Inhibition of MMP-12 catalytic domain (unknown origin) assessed as inhibition of hydrolysis of Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 substrate by fluor...

Bioorg Med Chem 25: 523-527 (2017)


Article DOI: 10.1016/j.bmc.2016.11.028
BindingDB Entry DOI: 10.7270/Q2VH5QVB
More data for this
Ligand-Target Pair
Collagenase 3


(Homo sapiens (Human))		BDBM50209097
PNG
(CHEMBL3885369)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CCCCCNC(=O)CCCCC(=O)NCCNC(=O)CCN(CCNC(=O)OC(C)(C)C)CCC(=O)NCCNC(=O)CCCCC(=O)NCCCCCN([C@H](CO)C(=O)NO)S(=O)(=O)c1ccc(OC)cc1)[C@H](CO)C(=O)NO |r|
Show InChI InChI=1S/C59H98N12O20S2/c1-59(2,3)91-58(82)66-36-41-69(39-28-54(78)64-34-32-62-52(76)18-10-8-16-50(74)60-30-12-6-14-37-70(48(42-72)56(80)67-83)92(85,86)46-24-20-44(89-4)21-25-46)40-29-55(79)65-35-33-63-53(77)19-11-9-17-51(75)61-31-13-7-15-38-71(49(43-73)57(81)68-84)93(87,88)47-26-22-45(90-5)23-27-47/h20-27,48-49,72-73,83-84H,6-19,28-43H2,1-5H3,(H,60,74)(H,61,75)(H,62,76)(H,63,77)(H,64,78)(H,65,79)(H,66,82)(H,67,80)(H,68,81)/t48-,49-/m1/s1
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 58n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL


Assay Description
Inhibition of MMP-13 (unknown origin) assessed as inhibition of hydrolysis of Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 substrate by fluorimetric assay

Bioorg Med Chem 25: 523-527 (2017)


Article DOI: 10.1016/j.bmc.2016.11.028
BindingDB Entry DOI: 10.7270/Q2VH5QVB
More data for this
Ligand-Target Pair
Interstitial collagenase


(Homo sapiens (Human))		BDBM50209097
PNG
(CHEMBL3885369)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CCCCCNC(=O)CCCCC(=O)NCCNC(=O)CCN(CCNC(=O)OC(C)(C)C)CCC(=O)NCCNC(=O)CCCCC(=O)NCCCCCN([C@H](CO)C(=O)NO)S(=O)(=O)c1ccc(OC)cc1)[C@H](CO)C(=O)NO |r|
Show InChI InChI=1S/C59H98N12O20S2/c1-59(2,3)91-58(82)66-36-41-69(39-28-54(78)64-34-32-62-52(76)18-10-8-16-50(74)60-30-12-6-14-37-70(48(42-72)56(80)67-83)92(85,86)46-24-20-44(89-4)21-25-46)40-29-55(79)65-35-33-63-53(77)19-11-9-17-51(75)61-31-13-7-15-38-71(49(43-73)57(81)68-84)93(87,88)47-26-22-45(90-5)23-27-47/h20-27,48-49,72-73,83-84H,6-19,28-43H2,1-5H3,(H,60,74)(H,61,75)(H,62,76)(H,63,77)(H,64,78)(H,65,79)(H,66,82)(H,67,80)(H,68,81)/t48-,49-/m1/s1
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 143n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL


Assay Description
Inhibition of MMP-1 (unknown origin) assessed as inhibition of hydrolysis of Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 substrate by fluorimetric assay

Bioorg Med Chem 25: 523-527 (2017)


Article DOI: 10.1016/j.bmc.2016.11.028
BindingDB Entry DOI: 10.7270/Q2VH5QVB
More data for this
Ligand-Target Pair
Interstitial collagenase


(Homo sapiens (Human))		BDBM50332945
PNG
(CHEMBL1232074 | N-hydroxy-2-(4-methoxy-N-(2-((2R,3...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CC(=O)NO |r|
Show InChI InChI=1S/C17H26N2O11S/c1-28-10-2-4-11(5-3-10)31(26,27)19(8-13(21)18-25)6-7-29-17-16(24)15(23)14(22)12(9-20)30-17/h2-5,12,14-17,20,22-25H,6-9H2,1H3,(H,18,21)/t12-,14-,15+,16-,17-/m1/s1
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 286n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL


Assay Description
Inhibition of MMP-1 catalytic domain (unknown origin) assessed as inhibition of hydrolysis of Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 substrate measured ...

Bioorg Med Chem 25: 523-527 (2017)


Article DOI: 10.1016/j.bmc.2016.11.028
BindingDB Entry DOI: 10.7270/Q2VH5QVB
More data for this
Ligand-Target Pair
Matrix metalloproteinase-9


(Homo sapiens (Human))		BDBM50209098
PNG
(CHEMBL3884324)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CCNC(=O)CCCCC(=O)NCCNC(=O)CCN(CCNC(=O)OC(C)(C)C)CCC(=O)NCCNC(=O)CCCCC(=O)NCCN([C@H](CO)C(=O)NO)S(=O)(=O)c1ccc(OC)cc1)[C@H](CO)C(=O)NO |r|
Show InChI InChI=1S/C53H86N12O20S2/c1-53(2,3)85-52(76)60-28-33-63(31-22-48(72)56-26-24-54-44(68)10-6-8-12-46(70)58-29-34-64(42(36-66)50(74)61-77)86(79,80)40-18-14-38(83-4)15-19-40)32-23-49(73)57-27-25-55-45(69)11-7-9-13-47(71)59-30-35-65(43(37-67)51(75)62-78)87(81,82)41-20-16-39(84-5)17-21-41/h14-21,42-43,66-67,77-78H,6-13,22-37H2,1-5H3,(H,54,68)(H,55,69)(H,56,72)(H,57,73)(H,58,70)(H,59,71)(H,60,76)(H,61,74)(H,62,75)/t42-,43-/m1/s1
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 289n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL


Assay Description
Inhibition of MMP-9 catalytic domain (unknown origin)

Bioorg Med Chem 25: 523-527 (2017)


Article DOI: 10.1016/j.bmc.2016.11.028
BindingDB Entry DOI: 10.7270/Q2VH5QVB
More data for this
Ligand-Target Pair
Matrilysin


(Homo sapiens (Human))		BDBM50332945
PNG
(CHEMBL1232074 | N-hydroxy-2-(4-methoxy-N-(2-((2R,3...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CC(=O)NO |r|
Show InChI InChI=1S/C17H26N2O11S/c1-28-10-2-4-11(5-3-10)31(26,27)19(8-13(21)18-25)6-7-29-17-16(24)15(23)14(22)12(9-20)30-17/h2-5,12,14-17,20,22-25H,6-9H2,1H3,(H,18,21)/t12-,14-,15+,16-,17-/m1/s1
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 2.00E+3n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL


Assay Description
Inhibition of MMP-7 catalytic domain (unknown origin) assessed as inhibition of hydrolysis of Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 substrate measured ...

Bioorg Med Chem 25: 523-527 (2017)


Article DOI: 10.1016/j.bmc.2016.11.028
BindingDB Entry DOI: 10.7270/Q2VH5QVB
More data for this
Ligand-Target Pair
Matrilysin


(Homo sapiens (Human))		BDBM50209097
PNG
(CHEMBL3885369)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CCCCCNC(=O)CCCCC(=O)NCCNC(=O)CCN(CCNC(=O)OC(C)(C)C)CCC(=O)NCCNC(=O)CCCCC(=O)NCCCCCN([C@H](CO)C(=O)NO)S(=O)(=O)c1ccc(OC)cc1)[C@H](CO)C(=O)NO |r|
Show InChI InChI=1S/C59H98N12O20S2/c1-59(2,3)91-58(82)66-36-41-69(39-28-54(78)64-34-32-62-52(76)18-10-8-16-50(74)60-30-12-6-14-37-70(48(42-72)56(80)67-83)92(85,86)46-24-20-44(89-4)21-25-46)40-29-55(79)65-35-33-63-53(77)19-11-9-17-51(75)61-31-13-7-15-38-71(49(43-73)57(81)68-84)93(87,88)47-26-22-45(90-5)23-27-47/h20-27,48-49,72-73,83-84H,6-19,28-43H2,1-5H3,(H,60,74)(H,61,75)(H,62,76)(H,63,77)(H,64,78)(H,65,79)(H,66,82)(H,67,80)(H,68,81)/t48-,49-/m1/s1
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 3.76E+3n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL


Assay Description
Inhibition of MMP-7 (unknown origin) assessed as inhibition of hydrolysis of Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 substrate by fluorimetric assay

Bioorg Med Chem 25: 523-527 (2017)


Article DOI: 10.1016/j.bmc.2016.11.028
BindingDB Entry DOI: 10.7270/Q2VH5QVB
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%