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Compile Data Set for Download or QSAR

Found 591 hits with Last Name = 'shieh' and Initial = 'h'   
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


(Homo sapiens (Human))
BDBM50305851
PNG
(CHEMBL596273 | trans-4-((5-(2-(3-methoxybenzylcarb...)
Show SMILES COc1cccc(CNC(=O)c2cc(cc(C)n2)-c2nnn(C[C@H]3CC[C@@H](CC3)C(O)=O)n2)c1 |r,wU:26.30,wD:23.23,(7.62,-43.42,;8.41,-44.75,;9.95,-44.72,;10.71,-43.37,;12.25,-43.35,;13.03,-44.67,;12.28,-46.01,;13.07,-47.34,;14.61,-47.32,;15.4,-48.64,;14.64,-49.98,;16.94,-48.62,;17.69,-47.28,;19.23,-47.26,;20.02,-48.58,;19.27,-49.92,;20.07,-51.25,;17.72,-49.95,;19.99,-45.92,;19.34,-44.51,;20.47,-43.47,;21.82,-44.22,;23.22,-43.58,;24.56,-44.32,;24.59,-45.86,;25.93,-46.61,;27.25,-45.82,;27.22,-44.27,;25.88,-43.53,;28.6,-46.57,;28.63,-48.1,;29.92,-45.77,;21.52,-45.73,;10.74,-46.04,)|
Show InChI InChI=1S/C24H28N6O4/c1-15-10-19(12-21(26-15)23(31)25-13-17-4-3-5-20(11-17)34-2)22-27-29-30(28-22)14-16-6-8-18(9-7-16)24(32)33/h3-5,10-12,16,18H,6-9,13-14H2,1-2H3,(H,25,31)(H,32,33)/t16-,18-
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0.160n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of full length human recombinant MMP13 using MCA-Arg-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-Glu-Arg-NH2 as substrate preincubated for 60 mins followe...


J Med Chem 59: 313-27 (2016)


BindingDB Entry DOI: 10.7270/Q20G3N0F
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50305851
PNG
(CHEMBL596273 | trans-4-((5-(2-(3-methoxybenzylcarb...)
Show SMILES COc1cccc(CNC(=O)c2cc(cc(C)n2)-c2nnn(C[C@H]3CC[C@@H](CC3)C(O)=O)n2)c1 |r,wU:26.30,wD:23.23,(7.62,-43.42,;8.41,-44.75,;9.95,-44.72,;10.71,-43.37,;12.25,-43.35,;13.03,-44.67,;12.28,-46.01,;13.07,-47.34,;14.61,-47.32,;15.4,-48.64,;14.64,-49.98,;16.94,-48.62,;17.69,-47.28,;19.23,-47.26,;20.02,-48.58,;19.27,-49.92,;20.07,-51.25,;17.72,-49.95,;19.99,-45.92,;19.34,-44.51,;20.47,-43.47,;21.82,-44.22,;23.22,-43.58,;24.56,-44.32,;24.59,-45.86,;25.93,-46.61,;27.25,-45.82,;27.22,-44.27,;25.88,-43.53,;28.6,-46.57,;28.63,-48.1,;29.92,-45.77,;21.52,-45.73,;10.74,-46.04,)|
Show InChI InChI=1S/C24H28N6O4/c1-15-10-19(12-21(26-15)23(31)25-13-17-4-3-5-20(11-17)34-2)22-27-29-30(28-22)14-16-6-8-18(9-7-16)24(32)33/h3-5,10-12,16,18H,6-9,13-14H2,1-2H3,(H,25,31)(H,32,33)/t16-,18-
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0.160n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full length MMP13 assessed as type 3 collagen cleavage activity after 18 hrs


Bioorg Med Chem Lett 20: 576-80 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.081
BindingDB Entry DOI: 10.7270/Q2JS9QHB
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50305844
PNG
(4-((5-(2-(3-methoxybenzylcarbamoyl)-6-methylpyridi...)
Show SMILES COc1cccc(CNC(=O)c2cc(cc(C)n2)-c2nnn(Cc3ccc(cc3)C(O)=O)n2)c1
Show InChI InChI=1S/C24H22N6O4/c1-15-10-19(12-21(26-15)23(31)25-13-17-4-3-5-20(11-17)34-2)22-27-29-30(28-22)14-16-6-8-18(9-7-16)24(32)33/h3-12H,13-14H2,1-2H3,(H,25,31)(H,32,33)
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0.180n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full length MMP13 assessed as type 3 collagen cleavage activity after 18 hrs


Bioorg Med Chem Lett 20: 576-80 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.081
BindingDB Entry DOI: 10.7270/Q2JS9QHB
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50142473
PNG
(CHEMBL3758194)
Show SMILES COc1cc(CNC(=O)c2cc(nc(C)n2)-c2nnn(C[C@H]3CO[C@@H](CO3)C(O)=O)n2)ccc1F |r|
Show InChI InChI=1/C21H22FN7O6/c1-11-24-15(19-26-28-29(27-19)8-13-9-35-18(10-34-13)21(31)32)6-16(25-11)20(30)23-7-12-3-4-14(22)17(5-12)33-2/h3-6,13,18H,7-10H2,1-2H3,(H,23,30)(H,31,32)/t13-,18-/s2
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0.200n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of full length human recombinant MMP13 using MCA-Arg-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-Glu-Arg-NH2 as substrate preincubated for 60 mins followe...


J Med Chem 59: 313-27 (2016)


BindingDB Entry DOI: 10.7270/Q20G3N0F
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50305858
PNG
(CHEMBL605928 | trans-4-((5-(2-(4-fluoro-3-methylbe...)
Show SMILES Cc1cc(cc(n1)C(=O)NCc1ccc(F)c(C)c1)-c1nnn(C[C@H]2CC[C@@H](CC2)C(O)=O)n1 |r,wU:27.32,wD:24.25,(4.82,-51.39,;4.03,-50.06,;4.78,-48.72,;3.99,-47.4,;2.44,-47.42,;1.69,-48.76,;2.48,-50.09,;.15,-48.78,;-.6,-50.12,;-.64,-47.46,;-2.18,-47.48,;-2.96,-46.15,;-2.21,-44.81,;-3,-43.49,;-4.54,-43.51,;-5.33,-42.19,;-5.29,-44.86,;-6.83,-44.89,;-4.5,-46.18,;4.74,-46.06,;4.1,-44.65,;5.23,-43.61,;6.57,-44.36,;7.97,-43.72,;9.32,-44.46,;9.34,-46,;10.69,-46.75,;12.01,-45.96,;11.98,-44.41,;10.63,-43.67,;13.36,-46.71,;13.39,-48.24,;14.68,-45.91,;6.27,-45.87,)|
Show InChI InChI=1S/C24H27FN6O3/c1-14-9-17(5-8-20(14)25)12-26-23(32)21-11-19(10-15(2)27-21)22-28-30-31(29-22)13-16-3-6-18(7-4-16)24(33)34/h5,8-11,16,18H,3-4,6-7,12-13H2,1-2H3,(H,26,32)(H,33,34)/t16-,18-
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0.220n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full length MMP13 assessed as type 3 collagen cleavage activity after 18 hrs


Bioorg Med Chem Lett 20: 576-80 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.081
BindingDB Entry DOI: 10.7270/Q2JS9QHB
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50142443
PNG
(CHEMBL3758625)
Show SMILES COc1cccc(CNC(=O)c2cc(cc(C)n2)-c2nnn(C[C@H]3CC[C@@H](CC3)NS(C)(=O)=O)n2)c1 |r,wU:23.23,wD:26.30,(6.64,-9.72,;6.65,-8.49,;5.32,-7.71,;3.98,-8.48,;2.65,-7.7,;2.66,-6.16,;3.99,-5.4,;4,-3.86,;2.66,-3.08,;2.67,-1.54,;3.73,-.93,;1.33,-.77,;1.33,.77,;,1.54,;-1.33,.77,;-1.33,-.77,;-2.4,-1.39,;,-1.54,;,3.08,;1.24,3.97,;.77,5.43,;-.77,5.43,;-1.68,6.67,;-1.05,8.08,;-1.95,9.33,;-1.32,10.73,;.21,10.89,;1.11,9.64,;.48,8.24,;.84,12.3,;2.37,12.45,;3.09,11.45,;2.88,13.58,;3.6,12.58,;-1.25,3.96,;5.33,-6.17,)|
Show InChI InChI=1/C24H31N7O4S/c1-16-11-19(13-22(26-16)24(32)25-14-18-5-4-6-21(12-18)35-2)23-27-30-31(28-23)15-17-7-9-20(10-8-17)29-36(3,33)34/h4-6,11-13,17,20,29H,7-10,14-15H2,1-3H3,(H,25,32)/t17-,20-
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0.25n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of full length human recombinant MMP13 using MCA-Arg-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-Glu-Arg-NH2 as substrate preincubated for 60 mins followe...


J Med Chem 59: 313-27 (2016)


BindingDB Entry DOI: 10.7270/Q20G3N0F
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50305856
PNG
(CHEMBL603206 | trans-4-((5-(2-(3-chloro-4-fluorobe...)
Show SMILES Cc1cc(cc(n1)C(=O)NCc1ccc(F)c(Cl)c1)-c1nnn(C[C@H]2CC[C@@H](CC2)C(O)=O)n1 |r,wU:27.32,wD:24.25,(3.2,-37.11,;2.41,-35.78,;3.16,-34.44,;2.37,-33.12,;.83,-33.14,;.07,-34.48,;.86,-35.81,;-1.47,-34.5,;-2.22,-35.84,;-2.25,-33.18,;-3.79,-33.2,;-4.58,-31.87,;-3.83,-30.53,;-4.62,-29.21,;-6.16,-29.23,;-6.95,-27.91,;-6.91,-30.58,;-8.45,-30.61,;-6.12,-31.9,;3.12,-31.78,;2.48,-30.37,;3.61,-29.33,;4.96,-30.08,;6.36,-29.44,;7.7,-30.18,;7.72,-31.72,;9.07,-32.47,;10.39,-31.68,;10.36,-30.13,;9.02,-29.39,;11.74,-32.43,;11.77,-33.96,;13.06,-31.63,;4.66,-31.59,)|
Show InChI InChI=1S/C23H24ClFN6O3/c1-13-8-17(10-20(27-13)22(32)26-11-15-4-7-19(25)18(24)9-15)21-28-30-31(29-21)12-14-2-5-16(6-3-14)23(33)34/h4,7-10,14,16H,2-3,5-6,11-12H2,1H3,(H,26,32)(H,33,34)/t14-,16-
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0.260n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full length MMP13 assessed as type 3 collagen cleavage activity after 18 hrs


Bioorg Med Chem Lett 20: 576-80 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.081
BindingDB Entry DOI: 10.7270/Q2JS9QHB
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50305855
PNG
(CHEMBL595156 | trans-4-((5-(2-(4-fluoro-3-methoxyb...)
Show SMILES COc1cc(CNC(=O)c2cc(cc(C)n2)-c2nnn(C[C@H]3CC[C@@H](CC3)C(O)=O)n2)ccc1F |r,wU:24.28,wD:21.21,(17.07,-17.7,;17.86,-19.02,;19.4,-18.99,;20.19,-20.31,;21.73,-20.28,;22.52,-21.61,;24.06,-21.59,;24.85,-22.91,;24.09,-24.26,;26.39,-22.89,;27.14,-21.55,;28.68,-21.53,;29.47,-22.85,;28.72,-24.2,;29.52,-25.52,;27.17,-24.22,;29.44,-20.19,;28.79,-18.78,;29.92,-17.74,;31.27,-18.49,;32.67,-17.85,;34.01,-18.6,;34.04,-20.13,;35.38,-20.88,;36.7,-20.09,;36.67,-18.54,;35.33,-17.8,;38.05,-20.84,;38.08,-22.38,;39.37,-20.04,;30.97,-20,;22.48,-18.94,;21.7,-17.62,;20.16,-17.64,;19.37,-16.32,)|
Show InChI InChI=1S/C24H27FN6O4/c1-14-9-18(22-28-30-31(29-22)13-15-3-6-17(7-4-15)24(33)34)11-20(27-14)23(32)26-12-16-5-8-19(25)21(10-16)35-2/h5,8-11,15,17H,3-4,6-7,12-13H2,1-2H3,(H,26,32)(H,33,34)/t15-,17-
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0.300n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full length MMP13 assessed as type 3 collagen cleavage activity after 18 hrs


Bioorg Med Chem Lett 20: 576-80 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.081
BindingDB Entry DOI: 10.7270/Q2JS9QHB
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50305857
PNG
(CHEMBL594932 | trans-4-((5-(2-(4-fluoro-3-(trifluo...)
Show SMILES Cc1cc(cc(n1)C(=O)NCc1ccc(F)c(c1)C(F)(F)F)-c1nnn(C[C@H]2CC[C@@H](CC2)C(O)=O)n1 |r,wU:30.35,wD:27.28,(30.42,-38.58,;29.63,-37.25,;30.37,-35.91,;29.59,-34.59,;28.04,-34.61,;27.29,-35.95,;28.08,-37.28,;25.75,-35.97,;24.99,-37.31,;24.96,-34.65,;23.42,-34.67,;22.63,-33.34,;23.38,-32,;22.6,-30.68,;21.06,-30.7,;20.27,-29.38,;20.3,-32.05,;21.09,-33.37,;18.76,-32.08,;17.97,-30.75,;18.02,-33.42,;17.22,-32.07,;30.34,-33.25,;29.7,-31.84,;30.83,-30.8,;32.17,-31.55,;33.57,-30.91,;34.92,-31.65,;34.94,-33.19,;36.28,-33.94,;37.6,-33.15,;37.57,-31.6,;36.23,-30.86,;38.96,-33.9,;38.98,-35.43,;40.28,-33.1,;31.87,-33.06,)|
Show InChI InChI=1S/C24H24F4N6O3/c1-13-8-17(21-31-33-34(32-21)12-14-2-5-16(6-3-14)23(36)37)10-20(30-13)22(35)29-11-15-4-7-19(25)18(9-15)24(26,27)28/h4,7-10,14,16H,2-3,5-6,11-12H2,1H3,(H,29,35)(H,36,37)/t14-,16-
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0.620n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full length MMP13 assessed as type 3 collagen cleavage activity after 18 hrs


Bioorg Med Chem Lett 20: 576-80 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.081
BindingDB Entry DOI: 10.7270/Q2JS9QHB
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50142269
PNG
(CHEMBL3759811)
Show SMILES COc1cc(CNC(=O)c2cc(cc(C)n2)-c2nnn(C[C@H]3CC[C@H](CO)CC3)n2)ccc1F |r,wU:21.21,wD:24.25,(7.72,-7.87,;6.65,-8.48,;5.32,-7.71,;5.33,-6.17,;3.99,-5.4,;4,-3.86,;2.66,-3.08,;2.67,-1.54,;3.73,-.93,;1.33,-.77,;1.33,.77,;,1.54,;-1.33,.77,;-1.33,-.77,;-2.4,-1.39,;,-1.54,;,3.08,;1.24,3.97,;.77,5.43,;-.77,5.43,;-1.68,6.67,;-1.05,8.08,;-1.95,9.33,;-1.32,10.73,;.21,10.89,;.84,12.3,;2.07,12.42,;1.11,9.64,;.48,8.24,;-1.25,3.96,;2.66,-6.16,;2.65,-7.7,;3.98,-8.48,;3.98,-9.71,)|
Show InChI InChI=1/C24H29FN6O3/c1-15-9-19(23-28-30-31(29-23)13-16-3-5-17(14-32)6-4-16)11-21(27-15)24(33)26-12-18-7-8-20(25)22(10-18)34-2/h7-11,16-17,32H,3-6,12-14H2,1-2H3,(H,26,33)/t16-,17-
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1.20n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of full length human recombinant MMP13 using MCA-Arg-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-Glu-Arg-NH2 as substrate preincubated for 60 mins followe...


J Med Chem 59: 313-27 (2016)


BindingDB Entry DOI: 10.7270/Q20G3N0F
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50305854
PNG
(CHEMBL604139 | trans-4-((5-(2-(4-fluoro-3-hydroxyb...)
Show SMILES Cc1cc(cc(n1)C(=O)NCc1ccc(F)c(O)c1)-c1nnn(C[C@H]2CC[C@@H](CC2)C(O)=O)n1 |r,wU:27.32,wD:24.25,(2.92,-23.18,;2.12,-21.86,;2.87,-20.52,;2.08,-19.2,;.54,-19.22,;-.21,-20.56,;.57,-21.89,;-1.75,-20.58,;-2.51,-21.92,;-2.54,-19.26,;-4.08,-19.27,;-4.87,-17.95,;-4.12,-16.61,;-4.9,-15.29,;-6.44,-15.31,;-7.23,-13.98,;-7.2,-16.66,;-8.74,-16.68,;-6.41,-17.98,;2.84,-17.86,;2.19,-16.45,;3.32,-15.41,;4.67,-16.16,;6.07,-15.51,;7.41,-16.26,;7.44,-17.8,;8.78,-18.54,;10.1,-17.75,;10.07,-16.21,;8.73,-15.46,;11.45,-18.5,;11.48,-20.04,;12.77,-17.71,;4.37,-17.67,)|
Show InChI InChI=1S/C23H25FN6O4/c1-13-8-17(10-19(26-13)22(32)25-11-15-4-7-18(24)20(31)9-15)21-27-29-30(28-21)12-14-2-5-16(6-3-14)23(33)34/h4,7-10,14,16,31H,2-3,5-6,11-12H2,1H3,(H,25,32)(H,33,34)/t14-,16-
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1.40n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full length MMP13 assessed as type 3 collagen cleavage activity after 18 hrs


Bioorg Med Chem Lett 20: 576-80 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.081
BindingDB Entry DOI: 10.7270/Q2JS9QHB
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50142440
PNG
(CHEMBL3759727)
Show SMILES COc1cccc(CNC(=O)c2cc(cc(C)n2)-c2nnn(C[C@H]3CC[C@H](CC3)NC(C)=O)n2)c1 |r,wD:26.30,23.23,(6.64,-9.72,;6.65,-8.49,;5.32,-7.71,;3.98,-8.48,;2.65,-7.7,;2.66,-6.16,;3.99,-5.4,;4,-3.86,;2.66,-3.08,;2.67,-1.54,;3.73,-.93,;1.33,-.77,;1.33,.77,;,1.54,;-1.33,.77,;-1.33,-.77,;-2.4,-1.39,;,-1.54,;,3.08,;1.24,3.97,;.77,5.43,;-.77,5.43,;-1.68,6.67,;-1.05,8.08,;.48,8.24,;1.11,9.64,;.21,10.89,;-1.32,10.73,;-1.95,9.33,;.84,12.3,;2.37,12.45,;3.09,11.45,;2.88,13.58,;-1.25,3.96,;5.33,-6.17,)|
Show InChI InChI=1/C25H31N7O3/c1-16-11-20(13-23(27-16)25(34)26-14-19-5-4-6-22(12-19)35-3)24-29-31-32(30-24)15-18-7-9-21(10-8-18)28-17(2)33/h4-6,11-13,18,21H,7-10,14-15H2,1-3H3,(H,26,34)(H,28,33)/t18-,21+
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1.40n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of full length human recombinant MMP13 using MCA-Arg-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-Glu-Arg-NH2 as substrate preincubated for 60 mins followe...


J Med Chem 59: 313-27 (2016)


BindingDB Entry DOI: 10.7270/Q20G3N0F
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50305850
PNG
(CHEMBL593258 | trans-4-((5-(2-(3-hydroxybenzylcarb...)
Show SMILES Cc1cc(cc(n1)C(=O)NCc1cccc(O)c1)-c1nnn(C[C@H]2CC[C@@H](CC2)C(O)=O)n1 |r,wU:26.31,wD:23.24,(29.74,-40.23,;28.95,-38.91,;29.7,-37.57,;28.91,-36.25,;27.36,-36.27,;26.61,-37.61,;27.4,-38.94,;25.07,-37.63,;24.32,-38.97,;24.28,-36.3,;22.74,-36.32,;21.96,-35,;22.71,-33.66,;21.92,-32.34,;20.38,-32.35,;19.63,-33.71,;18.09,-33.73,;20.42,-35.03,;29.66,-34.9,;29.02,-33.5,;30.15,-32.45,;31.49,-33.21,;32.89,-32.56,;34.24,-33.31,;34.26,-34.85,;35.61,-35.59,;36.93,-34.8,;36.9,-33.25,;35.55,-32.51,;38.28,-35.55,;38.31,-37.09,;39.6,-34.76,;31.19,-34.72,)|
Show InChI InChI=1S/C23H26N6O4/c1-14-9-18(11-20(25-14)22(31)24-12-16-3-2-4-19(30)10-16)21-26-28-29(27-21)13-15-5-7-17(8-6-15)23(32)33/h2-4,9-11,15,17,30H,5-8,12-13H2,1H3,(H,24,31)(H,32,33)/t15-,17-
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1.5n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full length MMP13 assessed as type 3 collagen cleavage activity after 18 hrs


Bioorg Med Chem Lett 20: 576-80 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.081
BindingDB Entry DOI: 10.7270/Q2JS9QHB
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50305852
PNG
(CHEMBL603857 | trans-4-((5-(2-(3-isopropoxybenzylc...)
Show SMILES CC(C)Oc1cccc(CNC(=O)c2cc(cc(C)n2)-c2nnn(C[C@H]3CC[C@@H](CC3)C(O)=O)n2)c1 |r,wU:28.32,wD:25.25,(-8.9,-3.29,;-7.36,-3.27,;-6.57,-4.59,;-6.61,-1.92,;-5.07,-1.9,;-4.32,-.54,;-2.78,-.53,;-1.99,-1.85,;-2.74,-3.19,;-1.96,-4.51,;-.42,-4.49,;.37,-5.82,;-.38,-7.16,;1.91,-5.8,;2.66,-4.45,;4.21,-4.44,;4.99,-5.76,;4.25,-7.1,;5.04,-8.42,;2.7,-7.13,;4.96,-3.09,;4.32,-1.69,;5.45,-.64,;6.79,-1.4,;8.19,-.75,;9.54,-1.5,;9.56,-3.03,;10.9,-3.78,;12.23,-2.99,;12.2,-1.44,;10.85,-.7,;13.58,-3.74,;13.61,-5.28,;14.9,-2.95,;6.49,-2.91,;-4.28,-3.21,)|
Show InChI InChI=1S/C26H32N6O4/c1-16(2)36-22-6-4-5-19(12-22)14-27-25(33)23-13-21(11-17(3)28-23)24-29-31-32(30-24)15-18-7-9-20(10-8-18)26(34)35/h4-6,11-13,16,18,20H,7-10,14-15H2,1-3H3,(H,27,33)(H,34,35)/t18-,20-
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1.5n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full length MMP13 assessed as type 3 collagen cleavage activity after 18 hrs


Bioorg Med Chem Lett 20: 576-80 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.081
BindingDB Entry DOI: 10.7270/Q2JS9QHB
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50142266
PNG
(CHEMBL3759468)
Show SMILES COc1cc(CNC(=O)c2cc(nc(C)n2)-c2nnn(C[C@H]3CO[C@H](CO)CO3)n2)ccc1F |r|
Show InChI InChI=1/C21H24FN7O5/c1-12-24-17(20-26-28-29(27-20)8-14-10-34-15(9-30)11-33-14)6-18(25-12)21(31)23-7-13-3-4-16(22)19(5-13)32-2/h3-6,14-15,30H,7-11H2,1-2H3,(H,23,31)/t14-,15+/s2
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1.5n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of full length human recombinant MMP13 using MCA-Arg-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-Glu-Arg-NH2 as substrate preincubated for 60 mins followe...


J Med Chem 59: 313-27 (2016)


BindingDB Entry DOI: 10.7270/Q20G3N0F
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50142442
PNG
(CHEMBL3759997)
Show SMILES COc1cccc(CNC(=O)c2cc(cc(C)n2)-c2nnn(C[C@H]3CC[C@@H](CC3)NC(C)=O)n2)c1 |r,wU:26.30,wD:23.23,(6.64,-9.72,;6.65,-8.49,;5.32,-7.71,;3.98,-8.48,;2.65,-7.7,;2.66,-6.16,;3.99,-5.4,;4,-3.86,;2.66,-3.08,;2.67,-1.54,;3.73,-.93,;1.33,-.77,;1.33,.77,;,1.54,;-1.33,.77,;-1.33,-.77,;-2.4,-1.39,;,-1.54,;,3.08,;1.24,3.97,;.77,5.43,;-.77,5.43,;-1.68,6.67,;-1.05,8.08,;.48,8.24,;1.11,9.64,;.21,10.89,;-1.32,10.73,;-1.95,9.33,;.84,12.3,;2.37,12.45,;3.09,11.45,;2.88,13.58,;-1.25,3.96,;5.33,-6.17,)|
Show InChI InChI=1/C25H31N7O3/c1-16-11-20(13-23(27-16)25(34)26-14-19-5-4-6-22(12-19)35-3)24-29-31-32(30-24)15-18-7-9-21(10-8-18)28-17(2)33/h4-6,11-13,18,21H,7-10,14-15H2,1-3H3,(H,26,34)(H,28,33)/t18-,21-
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2n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of full length human recombinant MMP13 using MCA-Arg-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-Glu-Arg-NH2 as substrate preincubated for 60 mins followe...


J Med Chem 59: 313-27 (2016)


BindingDB Entry DOI: 10.7270/Q20G3N0F
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50142503
PNG
(CHEMBL3759520)
Show SMILES COc1cccc(CNC(=O)c2cc(cc(C)n2)-c2nnn(C[C@H]3CC[C@H](CO)CC3)n2)c1 |r,wU:26.27,wD:23.23,(6.64,-9.72,;6.65,-8.49,;5.32,-7.71,;3.98,-8.48,;2.65,-7.7,;2.66,-6.16,;3.99,-5.4,;4,-3.86,;2.66,-3.08,;2.67,-1.54,;3.73,-.93,;1.33,-.77,;1.33,.77,;,1.54,;-1.33,.77,;-1.33,-.77,;-2.4,-1.39,;,-1.54,;,3.08,;1.24,3.97,;.77,5.43,;-.77,5.43,;-1.68,6.67,;-1.05,8.08,;.48,8.24,;1.11,9.64,;.21,10.89,;.84,12.3,;2.07,12.42,;-1.32,10.73,;-1.95,9.33,;-1.25,3.96,;5.33,-6.17,)|
Show InChI InChI=1/C24H30N6O3/c1-16-10-20(23-27-29-30(28-23)14-17-6-8-18(15-31)9-7-17)12-22(26-16)24(32)25-13-19-4-3-5-21(11-19)33-2/h3-5,10-12,17-18,31H,6-9,13-15H2,1-2H3,(H,25,32)/t17-,18-
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2.10n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of full length human recombinant MMP13 using MCA-Arg-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-Glu-Arg-NH2 as substrate preincubated for 60 mins followe...


J Med Chem 59: 313-27 (2016)


BindingDB Entry DOI: 10.7270/Q20G3N0F
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50305833
PNG
(4-((5-(2-(3-methoxybenzylcarbamoyl)pyridin-4-yl)-2...)
Show SMILES COc1cccc(CNC(=O)c2cc(ccn2)-c2nnn(Cc3ccc(cc3)C(O)=O)n2)c1
Show InChI InChI=1S/C23H20N6O4/c1-33-19-4-2-3-16(11-19)13-25-22(30)20-12-18(9-10-24-20)21-26-28-29(27-21)14-15-5-7-17(8-6-15)23(31)32/h2-12H,13-14H2,1H3,(H,25,30)(H,31,32)
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2.10n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full length MMP13 assessed as type 3 collagen cleavage activity after 18 hrs


Bioorg Med Chem Lett 20: 576-80 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.081
BindingDB Entry DOI: 10.7270/Q2JS9QHB
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50305845
PNG
(4-((5-(2-methyl-6-(3-(trifluoromethyl)benzylcarbam...)
Show SMILES Cc1cc(cc(n1)C(=O)NCc1cccc(c1)C(F)(F)F)-c1nnn(Cc2ccc(cc2)C(O)=O)n1
Show InChI InChI=1S/C24H19F3N6O3/c1-14-9-18(21-30-32-33(31-21)13-15-5-7-17(8-6-15)23(35)36)11-20(29-14)22(34)28-12-16-3-2-4-19(10-16)24(25,26)27/h2-11H,12-13H2,1H3,(H,28,34)(H,35,36)
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2.5n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full length MMP13 assessed as type 3 collagen cleavage activity after 18 hrs


Bioorg Med Chem Lett 20: 576-80 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.081
BindingDB Entry DOI: 10.7270/Q2JS9QHB
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50142598
PNG
(CHEMBL3758657)
Show SMILES COc1cccc(CNC(=O)c2cc(cc(C)n2)-c2nnn(C[C@H]3CC[C@@H](CC3)C#N)n2)c1 |r,wU:26.30,wD:23.23,(6.64,-9.72,;6.65,-8.49,;5.32,-7.71,;3.98,-8.48,;2.65,-7.7,;2.66,-6.16,;3.99,-5.4,;4,-3.86,;2.66,-3.08,;2.67,-1.54,;3.73,-.93,;1.33,-.77,;1.33,.77,;,1.54,;-1.33,.77,;-1.33,-.77,;-2.4,-1.39,;,-1.54,;,3.08,;1.24,3.97,;.77,5.43,;-.77,5.43,;-1.68,6.67,;-1.05,8.08,;.48,8.24,;1.11,9.64,;.21,10.89,;-1.32,10.73,;-1.95,9.33,;.84,12.3,;1.34,13.42,;-1.25,3.96,;5.33,-6.17,)|
Show InChI InChI=1/C24H27N7O2/c1-16-10-20(23-28-30-31(29-23)15-18-8-6-17(13-25)7-9-18)12-22(27-16)24(32)26-14-19-4-3-5-21(11-19)33-2/h3-5,10-12,17-18H,6-9,14-15H2,1-2H3,(H,26,32)/t17-,18-
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2.70n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of full length human recombinant MMP13 using MCA-Arg-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-Glu-Arg-NH2 as substrate preincubated for 60 mins followe...


J Med Chem 59: 313-27 (2016)


BindingDB Entry DOI: 10.7270/Q20G3N0F
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50314073
PNG
(3-(3-bromo-4-(2,4-difluorobenzyloxy)-6-methyl-2-ox...)
Show SMILES CNC(=O)c1ccc(C)c(c1)-n1c(C)cc(OCc2ccc(F)cc2F)c(Br)c1=O |(29.32,-4.45,;29.32,-2.91,;27.99,-2.14,;26.65,-2.91,;27.99,-.6,;29.32,.17,;29.31,1.72,;27.98,2.48,;27.97,4.02,;26.66,1.71,;26.65,.17,;25.32,2.48,;25.32,4.03,;26.65,4.8,;23.98,4.79,;22.65,4.02,;21.32,4.79,;19.99,4.02,;18.65,4.79,;18.65,6.33,;17.32,7.1,;16,6.33,;14.66,7.1,;15.99,4.78,;17.32,4.02,;17.33,2.48,;22.65,2.48,;21.32,1.71,;23.99,1.71,;23.99,.17,)|
Show InChI InChI=1S/C22H19BrF2N2O3/c1-12-4-5-14(21(28)26-3)9-18(12)27-13(2)8-19(20(23)22(27)29)30-11-15-6-7-16(24)10-17(15)25/h4-10H,11H2,1-3H3,(H,26,28)
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2.90n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of p38alpha kinase


Bioorg Med Chem Lett 21: 3856-60 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.006
BindingDB Entry DOI: 10.7270/Q2G73F2S
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Collagenase


(Homo sapiens (Human))
BDBM50305840
PNG
(4-((5-(2-(3,4-difluorobenzylcarbamoyl)-6-methylpyr...)
Show SMILES Cc1cc(cc(n1)C(=O)NCc1ccc(F)c(F)c1)-c1nnn(Cc2ccc(cc2)C(O)=O)n1
Show InChI InChI=1S/C23H18F2N6O3/c1-13-8-17(10-20(27-13)22(32)26-11-15-4-7-18(24)19(25)9-15)21-28-30-31(29-21)12-14-2-5-16(6-3-14)23(33)34/h2-10H,11-12H2,1H3,(H,26,32)(H,33,34)
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3.60n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full length MMP13 assessed as type 3 collagen cleavage activity after 18 hrs


Bioorg Med Chem Lett 20: 576-80 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.081
BindingDB Entry DOI: 10.7270/Q2JS9QHB
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50142271
PNG
(CHEMBL3759011)
Show SMILES Cc1cc(cc(n1)C(=O)NCc1ccc(F)c(C)c1)-c1nnn(C[C@H]2CC[C@H](CO)CC2)n1 |r,wU:24.25,wD:27.29,(-2.4,-1.39,;-1.33,-.77,;-1.33,.77,;,1.54,;1.33,.77,;1.33,-.77,;,-1.54,;2.67,-1.54,;3.73,-.93,;2.66,-3.08,;4,-3.86,;3.99,-5.4,;2.66,-6.16,;2.65,-7.7,;3.98,-8.48,;3.98,-9.71,;5.32,-7.71,;6.39,-8.33,;5.33,-6.17,;,3.08,;1.24,3.97,;.77,5.43,;-.77,5.43,;-1.68,6.67,;-1.05,8.08,;-1.95,9.33,;-1.32,10.73,;.21,10.89,;.84,12.3,;2.07,12.42,;1.11,9.64,;.48,8.24,;-1.25,3.96,)|
Show InChI InChI=1/C24H29FN6O2/c1-15-9-19(7-8-21(15)25)12-26-24(33)22-11-20(10-16(2)27-22)23-28-30-31(29-23)13-17-3-5-18(14-32)6-4-17/h7-11,17-18,32H,3-6,12-14H2,1-2H3,(H,26,33)/t17-,18-
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3.80n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of full length human recombinant MMP13 using MCA-Arg-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-Glu-Arg-NH2 as substrate preincubated for 60 mins followe...


J Med Chem 59: 313-27 (2016)


BindingDB Entry DOI: 10.7270/Q20G3N0F
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50142272
PNG
(CHEMBL3759741)
Show SMILES Cc1cc(cc(n1)C(=O)NCc1ccc(F)c(Cl)c1)-c1nnn(C[C@H]2CC[C@H](CO)CC2)n1 |r,wU:24.25,wD:27.29,(-2.4,-1.39,;-1.33,-.77,;-1.33,.77,;,1.54,;1.33,.77,;1.33,-.77,;,-1.54,;2.67,-1.54,;3.73,-.93,;2.66,-3.08,;4,-3.86,;3.99,-5.4,;2.66,-6.16,;2.65,-7.7,;3.98,-8.48,;3.98,-9.71,;5.32,-7.71,;6.39,-8.33,;5.33,-6.17,;,3.08,;1.24,3.97,;.77,5.43,;-.77,5.43,;-1.68,6.67,;-1.05,8.08,;-1.95,9.33,;-1.32,10.73,;.21,10.89,;.84,12.3,;2.07,12.42,;1.11,9.64,;.48,8.24,;-1.25,3.96,)|
Show InChI InChI=1/C23H26ClFN6O2/c1-14-8-18(22-28-30-31(29-22)12-15-2-4-16(13-32)5-3-15)10-21(27-14)23(33)26-11-17-6-7-20(25)19(24)9-17/h6-10,15-16,32H,2-5,11-13H2,1H3,(H,26,33)/t15-,16-
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4n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of full length human recombinant MMP13 using MCA-Arg-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-Glu-Arg-NH2 as substrate preincubated for 60 mins followe...


J Med Chem 59: 313-27 (2016)


BindingDB Entry DOI: 10.7270/Q20G3N0F
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50142594
PNG
(CHEMBL3759716)
Show SMILES COc1cccc(CNC(=O)c2cc(cc(C)n2)-c2nnn(C[C@@H]3CC[C@H](CO)CC3)n2)c1 |r,wD:26.27,23.23,(6.64,-9.72,;6.65,-8.49,;5.32,-7.71,;3.98,-8.48,;2.65,-7.7,;2.66,-6.16,;3.99,-5.4,;4,-3.86,;2.66,-3.08,;2.67,-1.54,;3.73,-.93,;1.33,-.77,;1.33,.77,;,1.54,;-1.33,.77,;-1.33,-.77,;-2.4,-1.39,;,-1.54,;,3.08,;1.24,3.97,;.77,5.43,;-.77,5.43,;-1.68,6.67,;-1.05,8.08,;-1.95,9.33,;-1.32,10.73,;.21,10.89,;.84,12.3,;2.07,12.42,;1.11,9.64,;.48,8.24,;-1.25,3.96,;5.33,-6.17,)|
Show InChI InChI=1/C24H30N6O3/c1-16-10-20(23-27-29-30(28-23)14-17-6-8-18(15-31)9-7-17)12-22(26-16)24(32)25-13-19-4-3-5-21(11-19)33-2/h3-5,10-12,17-18,31H,6-9,13-15H2,1-2H3,(H,25,32)/t17-,18+
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4.10n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of full length human recombinant MMP13 using MCA-Arg-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-Glu-Arg-NH2 as substrate preincubated for 60 mins followe...


J Med Chem 59: 313-27 (2016)


BindingDB Entry DOI: 10.7270/Q20G3N0F
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50305847
PNG
(CHEMBL596304 | trans-4-((5-(2-(4-methoxybenzylcarb...)
Show SMILES COc1ccc(CNC(=O)c2cc(cc(C)n2)-c2nnn(C[C@H]3CC[C@@H](CC3)C(O)=O)n2)cc1 |r,wU:25.29,wD:22.22,(-9.22,-14.95,;-7.68,-14.93,;-6.89,-16.25,;-5.35,-16.23,;-4.56,-17.55,;-5.31,-18.89,;-4.52,-20.22,;-2.98,-20.2,;-2.2,-21.52,;-2.95,-22.86,;-.66,-21.5,;.1,-20.16,;1.64,-20.14,;2.43,-21.46,;1.68,-22.8,;2.47,-24.12,;.13,-22.83,;2.39,-18.8,;1.75,-17.39,;2.88,-16.35,;4.23,-17.1,;5.62,-16.45,;6.97,-17.2,;6.99,-18.74,;8.34,-19.49,;9.66,-18.69,;9.63,-17.15,;8.28,-16.41,;11.01,-19.44,;11.04,-20.98,;12.33,-18.65,;3.92,-18.61,;-6.85,-18.92,;-7.64,-17.6,)|
Show InChI InChI=1S/C24H28N6O4/c1-15-11-19(12-21(26-15)23(31)25-13-16-5-9-20(34-2)10-6-16)22-27-29-30(28-22)14-17-3-7-18(8-4-17)24(32)33/h5-6,9-12,17-18H,3-4,7-8,13-14H2,1-2H3,(H,25,31)(H,32,33)/t17-,18-
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4.20n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full length MMP13 assessed as type 3 collagen cleavage activity after 18 hrs


Bioorg Med Chem Lett 20: 576-80 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.081
BindingDB Entry DOI: 10.7270/Q2JS9QHB
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50142267
PNG
(CHEMBL3758299)
Show SMILES COc1cc(CNC(=O)c2cc(nc(C)n2)-c2nnn(C[C@@H]3CO[C@@H](CO)CO3)n2)ccc1F |r|
Show InChI InChI=1/C21H24FN7O5/c1-12-24-17(20-26-28-29(27-20)8-14-10-34-15(9-30)11-33-14)6-18(25-12)21(31)23-7-13-3-4-16(22)19(5-13)32-2/h3-6,14-15,30H,7-11H2,1-2H3,(H,23,31)/t14-,15+/s2
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4.20n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of full length human recombinant MMP13 using MCA-Arg-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-Glu-Arg-NH2 as substrate preincubated for 60 mins followe...


J Med Chem 59: 313-27 (2016)


BindingDB Entry DOI: 10.7270/Q20G3N0F
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50305843
PNG
(4-((5-(2-(4-methoxybenzylcarbamoyl)-6-methylpyridi...)
Show SMILES COc1ccc(CNC(=O)c2cc(cc(C)n2)-c2nnn(Cc3ccc(cc3)C(O)=O)n2)cc1
Show InChI InChI=1S/C24H22N6O4/c1-15-11-19(12-21(26-15)23(31)25-13-16-5-9-20(34-2)10-6-16)22-27-29-30(28-22)14-17-3-7-18(8-4-17)24(32)33/h3-12H,13-14H2,1-2H3,(H,25,31)(H,32,33)
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4.40n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full length MMP13 assessed as type 3 collagen cleavage activity after 18 hrs


Bioorg Med Chem Lett 20: 576-80 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.081
BindingDB Entry DOI: 10.7270/Q2JS9QHB
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50305842
PNG
(CHEMBL603656 | trans-4-((5-(2-(4-fluorobenzylcarba...)
Show SMILES Cc1cc(cc(n1)C(=O)NCc1ccc(F)cc1)-c1nnn(C[C@H]2CC[C@@H](CC2)C(O)=O)n1 |r,wU:26.31,wD:23.24,(30.11,-12.24,;29.32,-10.92,;30.07,-9.57,;29.28,-8.26,;27.74,-8.27,;26.98,-9.62,;27.77,-10.94,;25.44,-9.64,;24.69,-10.98,;24.66,-8.31,;23.12,-8.33,;22.33,-7.01,;23.08,-5.67,;22.3,-4.34,;20.75,-4.36,;19.97,-3.04,;20,-5.72,;20.79,-7.03,;30.03,-6.91,;29.39,-5.51,;30.52,-4.46,;31.87,-5.21,;33.27,-4.57,;34.61,-5.32,;34.63,-6.85,;35.98,-7.6,;37.3,-6.81,;37.27,-5.26,;35.93,-4.52,;38.65,-7.56,;38.68,-9.1,;39.97,-6.77,;31.57,-6.73,)|
Show InChI InChI=1S/C23H25FN6O3/c1-14-10-18(11-20(26-14)22(31)25-12-15-4-8-19(24)9-5-15)21-27-29-30(28-21)13-16-2-6-17(7-3-16)23(32)33/h4-5,8-11,16-17H,2-3,6-7,12-13H2,1H3,(H,25,31)(H,32,33)/t16-,17-
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4.40n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full length MMP13 assessed as type 3 collagen cleavage activity after 18 hrs


Bioorg Med Chem Lett 20: 576-80 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.081
BindingDB Entry DOI: 10.7270/Q2JS9QHB
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50142596
PNG
(CHEMBL3758501)
Show SMILES COc1cccc(CNC(=O)c2cc(cc(C)n2)-c2nnn(C[C@H]3CC[C@H](O)CC3)n2)c1 |r,wU:26.27,wD:23.23,(6.64,-9.72,;6.65,-8.49,;5.32,-7.71,;3.98,-8.48,;2.65,-7.7,;2.66,-6.16,;3.99,-5.4,;4,-3.86,;2.66,-3.08,;2.67,-1.54,;3.73,-.93,;1.33,-.77,;1.33,.77,;,1.54,;-1.33,.77,;-1.33,-.77,;-2.4,-1.39,;,-1.54,;,3.08,;1.24,3.97,;.77,5.43,;-.77,5.43,;-1.68,6.67,;-1.05,8.08,;.48,8.24,;1.11,9.64,;.21,10.89,;.71,12.02,;-1.32,10.73,;-1.95,9.33,;-1.25,3.96,;5.33,-6.17,)|
Show InChI InChI=1/C23H28N6O3/c1-15-10-18(22-26-28-29(27-22)14-16-6-8-19(30)9-7-16)12-21(25-15)23(31)24-13-17-4-3-5-20(11-17)32-2/h3-5,10-12,16,19,30H,6-9,13-14H2,1-2H3,(H,24,31)/t16-,19-
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4.5n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of full length human recombinant MMP13 using MCA-Arg-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-Glu-Arg-NH2 as substrate preincubated for 60 mins followe...


J Med Chem 59: 313-27 (2016)


BindingDB Entry DOI: 10.7270/Q20G3N0F
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50305838
PNG
(4-((5-(2-(4-fluorobenzylcarbamoyl)-6-methylpyridin...)
Show SMILES Cc1cc(cc(n1)C(=O)NCc1ccc(F)cc1)-c1nnn(Cc2ccc(cc2)C(O)=O)n1
Show InChI InChI=1S/C23H19FN6O3/c1-14-10-18(11-20(26-14)22(31)25-12-15-4-8-19(24)9-5-15)21-27-29-30(28-21)13-16-2-6-17(7-3-16)23(32)33/h2-11H,12-13H2,1H3,(H,25,31)(H,32,33)
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5.30n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full length MMP13 assessed as type 3 collagen cleavage activity after 18 hrs


Bioorg Med Chem Lett 20: 576-80 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.081
BindingDB Entry DOI: 10.7270/Q2JS9QHB
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50142438
PNG
(CHEMBL3759003)
Show SMILES COc1cccc(CNC(=O)c2cc(cc(C)n2)-c2nnn(CC3CCN(CC3)S(C)(=O)=O)n2)c1
Show InChI InChI=1S/C23H29N7O4S/c1-16-11-19(13-21(25-16)23(31)24-14-18-5-4-6-20(12-18)34-2)22-26-28-30(27-22)15-17-7-9-29(10-8-17)35(3,32)33/h4-6,11-13,17H,7-10,14-15H2,1-3H3,(H,24,31)
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5.80n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of full length human recombinant MMP13 using MCA-Arg-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-Glu-Arg-NH2 as substrate preincubated for 60 mins followe...


J Med Chem 59: 313-27 (2016)


BindingDB Entry DOI: 10.7270/Q20G3N0F
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50142268
PNG
(CHEMBL3758659)
Show SMILES COc1cccc(CNC(=O)c2cc(nc(C)n2)-c2nnn(C[C@H]3CO[C@H](CO)CO3)n2)c1 |r|
Show InChI InChI=1/C21H25N7O5/c1-13-23-18(20-25-27-28(26-20)9-16-11-33-17(10-29)12-32-16)7-19(24-13)21(30)22-8-14-4-3-5-15(6-14)31-2/h3-7,16-17,29H,8-12H2,1-2H3,(H,22,30)/t16-,17+/s2
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5.80n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of full length human recombinant MMP13 using MCA-Arg-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-Glu-Arg-NH2 as substrate preincubated for 60 mins followe...


J Med Chem 59: 313-27 (2016)


BindingDB Entry DOI: 10.7270/Q20G3N0F
More data for this
Ligand-Target Pair
MAP kinase p38


(Homo sapiens (Human))
BDBM50346920
PNG
(CHEMBL1795686)
Show SMILES CCc1c(OCc2ccc(F)cc2F)ncn(-c2cc(ccc2C)C(=O)NCCO)c1=O
Show InChI InChI=1S/C23H23F2N3O4/c1-3-18-22(32-12-16-6-7-17(24)11-19(16)25)27-13-28(23(18)31)20-10-15(5-4-14(20)2)21(30)26-8-9-29/h4-7,10-11,13,29H,3,8-9,12H2,1-2H3,(H,26,30)
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6n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of p38beta kinase


Bioorg Med Chem Lett 21: 3856-60 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.006
BindingDB Entry DOI: 10.7270/Q2G73F2S
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50142270
PNG
(CHEMBL3758441)
Show SMILES Cc1cc(cc(n1)C(=O)NCc1ccc(F)c(c1)C(F)(F)F)-c1nnn(C[C@H]2CC[C@H](CO)CC2)n1 |r,wU:27.28,wD:30.32,(-2.4,-1.39,;-1.33,-.77,;-1.33,.77,;,1.54,;1.33,.77,;1.33,-.77,;,-1.54,;2.67,-1.54,;3.73,-.93,;2.66,-3.08,;4,-3.86,;3.99,-5.4,;2.66,-6.16,;2.65,-7.7,;3.98,-8.48,;3.98,-9.71,;5.32,-7.71,;5.33,-6.17,;6.65,-8.49,;7.72,-7.88,;6.65,-9.72,;7.72,-9.11,;,3.08,;1.24,3.97,;.77,5.43,;-.77,5.43,;-1.68,6.67,;-1.05,8.08,;-1.95,9.33,;-1.32,10.73,;.21,10.89,;.84,12.3,;2.07,12.42,;1.11,9.64,;.48,8.24,;-1.25,3.96,)|
Show InChI InChI=1/C24H26F4N6O2/c1-14-8-18(22-31-33-34(32-22)12-15-2-4-16(13-35)5-3-15)10-21(30-14)23(36)29-11-17-6-7-20(25)19(9-17)24(26,27)28/h6-10,15-16,35H,2-5,11-13H2,1H3,(H,29,36)/t15-,16-
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6.30n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of full length human recombinant MMP13 using MCA-Arg-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-Glu-Arg-NH2 as substrate preincubated for 60 mins followe...


J Med Chem 59: 313-27 (2016)


BindingDB Entry DOI: 10.7270/Q20G3N0F
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50305849
PNG
(CHEMBL593257 | trans-4-((5-(2-(3-cyanobenzylcarbam...)
Show SMILES Cc1cc(cc(n1)C(=O)NCc1cccc(c1)C#N)-c1nnn(C[C@H]2CC[C@@H](CC2)C(O)=O)n1 |r,wU:27.32,wD:24.25,(4.38,-39.29,;3.59,-37.97,;4.33,-36.63,;3.55,-35.31,;2,-35.32,;1.25,-36.67,;2.04,-38,;-.29,-36.69,;-1.05,-38.03,;-1.08,-35.36,;-2.62,-35.38,;-3.41,-34.06,;-2.66,-32.72,;-3.44,-31.4,;-4.98,-31.41,;-5.74,-32.77,;-4.95,-34.08,;-7.28,-32.8,;-8.82,-32.82,;4.3,-33.96,;3.66,-32.56,;4.79,-31.51,;6.13,-32.27,;7.53,-31.62,;8.88,-32.37,;8.9,-33.9,;10.24,-34.65,;11.56,-33.86,;11.53,-32.31,;10.19,-31.57,;12.92,-34.61,;12.94,-36.15,;14.24,-33.82,;5.83,-33.78,)|
Show InChI InChI=1S/C24H25N7O3/c1-15-9-20(11-21(27-15)23(32)26-13-18-4-2-3-17(10-18)12-25)22-28-30-31(29-22)14-16-5-7-19(8-6-16)24(33)34/h2-4,9-11,16,19H,5-8,13-14H2,1H3,(H,26,32)(H,33,34)/t16-,19-
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6.70n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full length MMP13 assessed as type 3 collagen cleavage activity after 18 hrs


Bioorg Med Chem Lett 20: 576-80 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.081
BindingDB Entry DOI: 10.7270/Q2JS9QHB
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50305853
PNG
(CHEMBL595842 | trans-4-((5-(2-(3,4-difluorobenzylc...)
Show SMILES Cc1cc(cc(n1)C(=O)NCc1ccc(F)c(F)c1)-c1nnn(C[C@H]2CC[C@@H](CC2)C(O)=O)n1 |r,wU:27.32,wD:24.25,(31.3,-8.85,;30.5,-7.53,;31.25,-6.18,;30.46,-4.86,;28.92,-4.88,;28.17,-6.23,;28.95,-7.55,;26.63,-6.24,;25.87,-7.59,;25.84,-4.92,;24.3,-4.94,;23.51,-3.62,;24.26,-2.28,;23.48,-.95,;21.94,-.97,;21.15,.35,;21.18,-2.32,;19.64,-2.35,;21.97,-3.64,;31.22,-3.52,;30.58,-2.12,;31.71,-1.07,;33.05,-1.82,;34.45,-1.18,;35.79,-1.93,;35.82,-3.46,;37.16,-4.21,;38.48,-3.42,;38.45,-1.87,;37.11,-1.13,;39.84,-4.17,;39.86,-5.71,;41.16,-3.38,;32.75,-3.33,)|
Show InChI InChI=1S/C23H24F2N6O3/c1-13-8-17(10-20(27-13)22(32)26-11-15-4-7-18(24)19(25)9-15)21-28-30-31(29-21)12-14-2-5-16(6-3-14)23(33)34/h4,7-10,14,16H,2-3,5-6,11-12H2,1H3,(H,26,32)(H,33,34)/t14-,16-
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7.5n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full length MMP13 assessed as type 3 collagen cleavage activity after 18 hrs


Bioorg Med Chem Lett 20: 576-80 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.081
BindingDB Entry DOI: 10.7270/Q2JS9QHB
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50142599
PNG
(CHEMBL3758726)
Show SMILES COc1cccc(CNC(=O)c2cc(cc(C)n2)-c2nnn(CC3CCCCO3)n2)c1
Show InChI InChI=1/C22H26N6O3/c1-15-10-17(21-25-27-28(26-21)14-19-7-3-4-9-31-19)12-20(24-15)22(29)23-13-16-6-5-8-18(11-16)30-2/h5-6,8,10-12,19H,3-4,7,9,13-14H2,1-2H3,(H,23,29)
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7.70n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of full length human recombinant MMP13 using MCA-Arg-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-Glu-Arg-NH2 as substrate preincubated for 60 mins followe...


J Med Chem 59: 313-27 (2016)


BindingDB Entry DOI: 10.7270/Q20G3N0F
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50142441
PNG
(CHEMBL3759511)
Show SMILES COc1cccc(CNC(=O)c2cc(cc(C)n2)-c2nnn(C[C@H]3CC[C@H](CC3)NS(C)(=O)=O)n2)c1 |r,wU:26.30,23.23,(6.64,-9.72,;6.65,-8.49,;5.32,-7.71,;3.98,-8.48,;2.65,-7.7,;2.66,-6.16,;3.99,-5.4,;4,-3.86,;2.66,-3.08,;2.67,-1.54,;3.73,-.93,;1.33,-.77,;1.33,.77,;,1.54,;-1.33,.77,;-1.33,-.77,;-2.4,-1.39,;,-1.54,;,3.08,;1.24,3.97,;.77,5.43,;-.77,5.43,;-1.68,6.67,;-1.05,8.08,;-1.95,9.33,;-1.32,10.73,;.21,10.89,;1.11,9.64,;.48,8.24,;.84,12.3,;2.37,12.45,;3.09,11.45,;2.88,13.58,;3.6,12.58,;-1.25,3.96,;5.33,-6.17,)|
Show InChI InChI=1/C24H31N7O4S/c1-16-11-19(13-22(26-16)24(32)25-14-18-5-4-6-21(12-18)35-2)23-27-30-31(28-23)15-17-7-9-20(10-8-17)29-36(3,33)34/h4-6,11-13,17,20,29H,7-10,14-15H2,1-3H3,(H,25,32)/t17-,20+
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8.20n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of full length human recombinant MMP13 using MCA-Arg-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-Glu-Arg-NH2 as substrate preincubated for 60 mins followe...


J Med Chem 59: 313-27 (2016)


BindingDB Entry DOI: 10.7270/Q20G3N0F
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50142597
PNG
(CHEMBL3758757)
Show SMILES COc1cccc(CNC(=O)c2cc(cc(C)n2)-c2nnn(C[C@@H]3CC[C@H](O)CC3)n2)c1 |r,wD:26.27,23.23,(6.64,-9.72,;6.65,-8.49,;5.32,-7.71,;3.98,-8.48,;2.65,-7.7,;2.66,-6.16,;3.99,-5.4,;4,-3.86,;2.66,-3.08,;2.67,-1.54,;3.73,-.93,;1.33,-.77,;1.33,.77,;,1.54,;-1.33,.77,;-1.33,-.77,;-2.4,-1.39,;,-1.54,;,3.08,;1.24,3.97,;.77,5.43,;-.77,5.43,;-1.68,6.67,;-1.05,8.08,;-1.95,9.33,;-1.32,10.73,;.21,10.89,;.71,12.02,;1.11,9.64,;.48,8.24,;-1.25,3.96,;5.33,-6.17,)|
Show InChI InChI=1/C23H28N6O3/c1-15-10-18(22-26-28-29(27-22)14-16-6-8-19(30)9-7-16)12-21(25-15)23(31)24-13-17-4-3-5-20(11-17)32-2/h3-5,10-12,16,19,30H,6-9,13-14H2,1-2H3,(H,24,31)/t16-,19+
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11n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of full length human recombinant MMP13 using MCA-Arg-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-Glu-Arg-NH2 as substrate preincubated for 60 mins followe...


J Med Chem 59: 313-27 (2016)


BindingDB Entry DOI: 10.7270/Q20G3N0F
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50142595
PNG
(CHEMBL3759287)
Show SMILES COc1cccc(CNC(=O)c2cc(cc(C)n2)-c2nnn(C[C@H]3CO[C@H](CO)CO3)n2)c1 |r|
Show InChI InChI=1/C22H26N6O5/c1-14-6-16(21-25-27-28(26-21)10-18-12-33-19(11-29)13-32-18)8-20(24-14)22(30)23-9-15-4-3-5-17(7-15)31-2/h3-8,18-19,29H,9-13H2,1-2H3,(H,23,30)/t18-,19+/s2
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12n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of full length human recombinant MMP13 using MCA-Arg-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-Glu-Arg-NH2 as substrate preincubated for 60 mins followe...


J Med Chem 59: 313-27 (2016)


BindingDB Entry DOI: 10.7270/Q20G3N0F
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50142499
PNG
(CHEMBL3758763)
Show SMILES COc1cccc(CNC(=O)c2cc(cc(C)n2)-c2nnn(CC3COCCO3)n2)c1
Show InChI InChI=1/C21H24N6O4/c1-14-8-16(20-24-26-27(25-20)12-18-13-30-6-7-31-18)10-19(23-14)21(28)22-11-15-4-3-5-17(9-15)29-2/h3-5,8-10,18H,6-7,11-13H2,1-2H3,(H,22,28)
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14n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of full length human recombinant MMP13 using MCA-Arg-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-Glu-Arg-NH2 as substrate preincubated for 60 mins followe...


J Med Chem 59: 313-27 (2016)


BindingDB Entry DOI: 10.7270/Q20G3N0F
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50142601
PNG
(CHEMBL3758350)
Show SMILES COc1cccc(CNC(=O)c2cc(cc(C)n2)-c2nnn(CC3CCCOC3)n2)c1
Show InChI InChI=1/C22H26N6O3/c1-15-9-18(21-25-27-28(26-21)13-17-6-4-8-31-14-17)11-20(24-15)22(29)23-12-16-5-3-7-19(10-16)30-2/h3,5,7,9-11,17H,4,6,8,12-14H2,1-2H3,(H,23,29)
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17n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of full length human recombinant MMP13 using MCA-Arg-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-Glu-Arg-NH2 as substrate preincubated for 60 mins followe...


J Med Chem 59: 313-27 (2016)


BindingDB Entry DOI: 10.7270/Q20G3N0F
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50142599
PNG
(CHEMBL3758726)
Show SMILES COc1cccc(CNC(=O)c2cc(cc(C)n2)-c2nnn(CC3CCCCO3)n2)c1
Show InChI InChI=1/C22H26N6O3/c1-15-10-17(21-25-27-28(26-21)14-19-7-3-4-9-31-19)12-20(24-15)22(29)23-13-16-6-5-8-18(11-16)30-2/h5-6,8,10-12,19H,3-4,7,9,13-14H2,1-2H3,(H,23,29)
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17n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of full length human recombinant MMP13 using MCA-Arg-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-Glu-Arg-NH2 as substrate preincubated for 60 mins followe...


J Med Chem 59: 313-27 (2016)


BindingDB Entry DOI: 10.7270/Q20G3N0F
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50142439
PNG
(CHEMBL3759916)
Show SMILES COc1cccc(CNC(=O)c2cc(cc(C)n2)-c2nnn(CC3CCN(CC3)C(C)=O)n2)c1
Show InChI InChI=1S/C24H29N7O3/c1-16-11-20(13-22(26-16)24(33)25-14-19-5-4-6-21(12-19)34-3)23-27-29-31(28-23)15-18-7-9-30(10-8-18)17(2)32/h4-6,11-13,18H,7-10,14-15H2,1-3H3,(H,25,33)
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17n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of full length human recombinant MMP13 using MCA-Arg-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-Glu-Arg-NH2 as substrate preincubated for 60 mins followe...


J Med Chem 59: 313-27 (2016)


BindingDB Entry DOI: 10.7270/Q20G3N0F
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50305836
PNG
(4-((5-(2-(3-(trifluoromethyl)benzylcarbamoyl)pyrid...)
Show SMILES OC(=O)c1ccc(Cn2nnc(n2)-c2ccnc(c2)C(=O)NCc2cccc(c2)C(F)(F)F)cc1
Show InChI InChI=1S/C23H17F3N6O3/c24-23(25,26)18-3-1-2-15(10-18)12-28-21(33)19-11-17(8-9-27-19)20-29-31-32(30-20)13-14-4-6-16(7-5-14)22(34)35/h1-11H,12-13H2,(H,28,33)(H,34,35)
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17n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full length MMP13 assessed as type 3 collagen cleavage activity after 18 hrs


Bioorg Med Chem Lett 20: 576-80 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.081
BindingDB Entry DOI: 10.7270/Q2JS9QHB
More data for this
Ligand-Target Pair
MAP kinase p38


(Homo sapiens (Human))
BDBM50346919
PNG
(CHEMBL1795685)
Show SMILES Cc1ccc(cc1-n1cnc(OCc2ccc(F)cc2F)c(C)c1=O)C(=O)NCCO
Show InChI InChI=1S/C22H21F2N3O4/c1-13-3-4-15(20(29)25-7-8-28)9-19(13)27-12-26-21(14(2)22(27)30)31-11-16-5-6-17(23)10-18(16)24/h3-6,9-10,12,28H,7-8,11H2,1-2H3,(H,25,29)
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17n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of p38beta kinase


Bioorg Med Chem Lett 21: 3856-60 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.006
BindingDB Entry DOI: 10.7270/Q2G73F2S
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50305835
PNG
(4-((5-(2-(3-chlorobenzylcarbamoyl)pyridin-4-yl)-2H...)
Show SMILES OC(=O)c1ccc(Cn2nnc(n2)-c2ccnc(c2)C(=O)NCc2cccc(Cl)c2)cc1
Show InChI InChI=1S/C22H17ClN6O3/c23-18-3-1-2-15(10-18)12-25-21(30)19-11-17(8-9-24-19)20-26-28-29(27-20)13-14-4-6-16(7-5-14)22(31)32/h1-11H,12-13H2,(H,25,30)(H,31,32)
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18n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full length MMP13 assessed as type 3 collagen cleavage activity after 18 hrs


Bioorg Med Chem Lett 20: 576-80 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.081
BindingDB Entry DOI: 10.7270/Q2JS9QHB
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50142602
PNG
(CHEMBL3758421)
Show SMILES COc1cccc(CNC(=O)c2cc(cc(C)n2)-c2nnn(C[C@H]3CC[C@@H](CC3)C(N)=O)n2)c1 |r,wU:26.30,wD:23.23,(6.64,-9.72,;6.65,-8.49,;5.32,-7.71,;3.98,-8.48,;2.65,-7.7,;2.66,-6.16,;3.99,-5.4,;4,-3.86,;2.66,-3.08,;2.67,-1.54,;3.73,-.93,;1.33,-.77,;1.33,.77,;,1.54,;-1.33,.77,;-1.33,-.77,;-2.4,-1.39,;,-1.54,;,3.08,;1.24,3.97,;.77,5.43,;-.77,5.43,;-1.68,6.67,;-1.05,8.08,;.48,8.24,;1.11,9.64,;.21,10.89,;-1.32,10.73,;-1.95,9.33,;.83,12.3,;2.06,12.43,;.11,13.3,;-1.25,3.96,;5.33,-6.17,)|
Show InChI InChI=1/C24H29N7O3/c1-15-10-19(12-21(27-15)24(33)26-13-17-4-3-5-20(11-17)34-2)23-28-30-31(29-23)14-16-6-8-18(9-7-16)22(25)32/h3-5,10-12,16,18H,6-9,13-14H2,1-2H3,(H2,25,32)(H,26,33)/t16-,18-
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21n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of full length human recombinant MMP13 using MCA-Arg-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-Glu-Arg-NH2 as substrate preincubated for 60 mins followe...


J Med Chem 59: 313-27 (2016)


BindingDB Entry DOI: 10.7270/Q20G3N0F
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50305848
PNG
(CHEMBL606811 | trans-4-((5-(2-(3-fluorobenzylcarba...)
Show SMILES Cc1cc(cc(n1)C(=O)NCc1cccc(F)c1)-c1nnn(C[C@H]2CC[C@@H](CC2)C(O)=O)n1 |r,wU:26.31,wD:23.24,(28.54,-26.92,;27.75,-25.6,;28.5,-24.25,;27.71,-22.93,;26.17,-22.95,;25.41,-24.29,;26.2,-25.62,;23.87,-24.31,;23.12,-25.66,;23.09,-22.99,;21.55,-23.01,;20.76,-21.68,;21.51,-20.34,;20.72,-19.02,;19.18,-19.04,;18.43,-20.39,;16.89,-20.42,;19.22,-21.71,;28.46,-21.59,;27.82,-20.18,;28.95,-19.14,;30.3,-19.89,;31.7,-19.25,;33.04,-20,;33.06,-21.53,;34.41,-22.28,;35.73,-21.49,;35.7,-19.94,;34.36,-19.2,;37.08,-22.24,;37.11,-23.78,;38.4,-21.44,;30,-21.4,)|
Show InChI InChI=1S/C23H25FN6O3/c1-14-9-18(11-20(26-14)22(31)25-12-16-3-2-4-19(24)10-16)21-27-29-30(28-21)13-15-5-7-17(8-6-15)23(32)33/h2-4,9-11,15,17H,5-8,12-13H2,1H3,(H,25,31)(H,32,33)/t15-,17-
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22n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full length MMP13 assessed as type 3 collagen cleavage activity after 18 hrs


Bioorg Med Chem Lett 20: 576-80 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.081
BindingDB Entry DOI: 10.7270/Q2JS9QHB
More data for this
Ligand-Target Pair
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