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Compile Data Set for Download or QSAR

Found 845 hits with Last Name = 'thomas' and Initial = 'jr'   
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))
BDBM50356215
PNG
(CHEMBL1910473)
Show SMILES CC(C)[C@@H](NS(=O)(=O)c1ccc(cc1)-c1ccc(OCc2ccc(cc2)C#N)cc1)C(O)=O
Show InChI InChI=1S/C25H24N2O5S/c1-17(2)24(25(28)29)27-33(30,31)23-13-9-21(10-14-23)20-7-11-22(12-8-20)32-16-19-5-3-18(15-26)4-6-19/h3-14,17,24,27H,16H2,1-2H3,(H,28,29)/t24-/m1/s1
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n/an/a 0.100n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Inhibition of MMP13


Bioorg Med Chem Lett 21: 6800-3 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.036
BindingDB Entry DOI: 10.7270/Q2BV7H23
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50239500
PNG
(CHEMBL4066705 | US10329302, Example 337)
Show SMILES CC[C@H]1[C@@H](COc2nccc3cc(C(N)=O)c(OC)cc23)NC(=O)[C@@H]1F
Show InChI InChI=1S/C18H20FN3O4/c1-3-10-13(22-17(24)15(10)19)8-26-18-11-7-14(25-2)12(16(20)23)6-9(11)4-5-21-18/h4-7,10,13,15H,3,8H2,1-2H3,(H2,20,23)(H,22,24)/t10-,13+,15+/m0/s1
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n/an/a 0.100n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His6-tagged human full length IRAK4 preincubated for 20 mins followed by biotinylated-AGAGRDKYKTLRQIR substrate addition in ...


J Med Chem 60: 5521-5542 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00231
BindingDB Entry DOI: 10.7270/Q26D5W42
More data for this
Ligand-Target Pair
Collagenase 3


(Homo sapiens (Human))
BDBM50356214
PNG
(CHEMBL1910471)
Show SMILES CC(C)[C@@H](NS(=O)(=O)c1ccc(cc1)-c1ccc(OCc2cccc(c2)C#N)cc1)C(O)=O
Show InChI InChI=1S/C25H24N2O5S/c1-17(2)24(25(28)29)27-33(30,31)23-12-8-21(9-13-23)20-6-10-22(11-7-20)32-16-19-5-3-4-18(14-19)15-26/h3-14,17,24,27H,16H2,1-2H3,(H,28,29)/t24-/m1/s1
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n/an/a 0.100n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Inhibition of MMP13


Bioorg Med Chem Lett 21: 6800-3 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.036
BindingDB Entry DOI: 10.7270/Q2BV7H23
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50239499
PNG
(CHEMBL4081711 | US10329302, Example 344)
Show SMILES CC[C@H]1[C@@H](COc2nccc3cc(C(N)=O)c(OC)cc23)NC(=O)[C@H]1F
Show InChI InChI=1S/C18H20FN3O4/c1-3-10-13(22-17(24)15(10)19)8-26-18-11-7-14(25-2)12(16(20)23)6-9(11)4-5-21-18/h4-7,10,13,15H,3,8H2,1-2H3,(H2,20,23)(H,22,24)/t10-,13+,15-/m0/s1
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n/an/a 0.200n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His6-tagged human full length IRAK4 preincubated for 20 mins followed by biotinylated-AGAGRDKYKTLRQIR substrate addition in ...


J Med Chem 60: 5521-5542 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00231
BindingDB Entry DOI: 10.7270/Q26D5W42
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50239498
PNG
(CHEMBL4093120 | US10329302, Example 189)
Show SMILES COc1cc2c(OC[C@H]3NC(=O)[C@@H](F)[C@H]3C)nccc2cc1C(N)=O
Show InChI InChI=1S/C17H18FN3O4/c1-8-12(21-16(23)14(8)18)7-25-17-10-6-13(24-2)11(15(19)22)5-9(10)3-4-20-17/h3-6,8,12,14H,7H2,1-2H3,(H2,19,22)(H,21,23)/t8-,12+,14-/m0/s1
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n/an/a 0.300n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His6-tagged human full length IRAK4 preincubated for 20 mins followed by biotinylated-AGAGRDKYKTLRQIR substrate addition in ...


J Med Chem 60: 5521-5542 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00231
BindingDB Entry DOI: 10.7270/Q26D5W42
More data for this
Ligand-Target Pair
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
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50239507
PNG
(CHEMBL4091434 | US10329302, Example 246)
Show SMILES CC[C@@H]1CC(=O)N[C@@H]1COc1nccc2cc(C(N)=O)c(OC)cc12
Show InChI InChI=1S/C18H21N3O4/c1-3-10-7-16(22)21-14(10)9-25-18-12-8-15(24-2)13(17(19)23)6-11(12)4-5-20-18/h4-6,8,10,14H,3,7,9H2,1-2H3,(H2,19,23)(H,21,22)/t10-,14-/m1/s1
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n/an/a 0.5n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His6-tagged human full length IRAK4 preincubated for 20 mins followed by biotinylated-AGAGRDKYKTLRQIR substrate addition in ...


J Med Chem 60: 5521-5542 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00231
BindingDB Entry DOI: 10.7270/Q26D5W42
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50239508
PNG
(CHEMBL4085199 | US10329302, Example 309)
Show SMILES COc1cc2c(OC[C@H]3NC(=O)[C@]4(F)[C@@H](C)[C@H]34)nccc2cc1C(N)=O
Show InChI InChI=1S/C18H18FN3O4/c1-8-14-12(22-17(24)18(8,14)19)7-26-16-10-6-13(25-2)11(15(20)23)5-9(10)3-4-21-16/h3-6,8,12,14H,7H2,1-2H3,(H2,20,23)(H,22,24)/t8-,12+,14+,18-/m0/s1
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n/an/a 0.600n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His6-tagged human full length IRAK4 preincubated for 20 mins followed by biotinylated-AGAGRDKYKTLRQIR substrate addition in ...


J Med Chem 60: 5521-5542 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00231
BindingDB Entry DOI: 10.7270/Q26D5W42
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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n/an/a 0.610n/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))
BDBM50356209
PNG
(CHEMBL1910466)
Show SMILES CC(C)[C@@H](NS(=O)(=O)c1ccc(cc1)-c1ccc(OCc2ccnc(C)c2)cc1)C(O)=O
Show InChI InChI=1S/C24H26N2O5S/c1-16(2)23(24(27)28)26-32(29,30)22-10-6-20(7-11-22)19-4-8-21(9-5-19)31-15-18-12-13-25-17(3)14-18/h4-14,16,23,26H,15H2,1-3H3,(H,27,28)/t23-/m1/s1
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n/an/a 0.700n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Inhibition of MMP13


Bioorg Med Chem Lett 21: 6800-3 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.036
BindingDB Entry DOI: 10.7270/Q2BV7H23
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))
BDBM50356210
PNG
(CHEMBL1910467)
Show SMILES CC(C)[C@@H](NS(=O)(=O)c1ccc(cc1)-c1ccc(OCc2ccnc(c2)C(F)(F)F)cc1)C(O)=O
Show InChI InChI=1S/C24H23F3N2O5S/c1-15(2)22(23(30)31)29-35(32,33)20-9-5-18(6-10-20)17-3-7-19(8-4-17)34-14-16-11-12-28-21(13-16)24(25,26)27/h3-13,15,22,29H,14H2,1-2H3,(H,30,31)/t22-/m1/s1
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n/an/a 1n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Inhibition of MMP13


Bioorg Med Chem Lett 21: 6800-3 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.036
BindingDB Entry DOI: 10.7270/Q2BV7H23
More data for this
Ligand-Target Pair
Histone deacetylase 11


(Homo sapiens (Human))
BDBM50273535
PNG
(CHEMBL4130288)
Show SMILES CC1(C)N(Cc2c1cccc2C(=O)NO)c1nc2cc(ccc2o1)C(F)(F)F
Show InChI InChI=1S/C19H16F3N3O3/c1-18(2)13-5-3-4-11(16(26)24-27)12(13)9-25(18)17-23-14-8-10(19(20,21)22)6-7-15(14)28-17/h3-8,27H,9H2,1-2H3,(H,24,26)
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n/an/a 1n/an/an/an/an/an/a



FORMA Therapeutics

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human HDAC11 expressed in baculoviral expression system using FAM-RHKK as substrate by electrophoretic mobility...


Bioorg Med Chem Lett 28: 2143-2147 (2018)


BindingDB Entry DOI: 10.7270/Q2PR7ZGX
More data for this
Ligand-Target Pair
Collagenase 3


(Homo sapiens (Human))
BDBM50356208
PNG
(CHEMBL1910465)
Show SMILES CC(C)[C@@H](NS(=O)(=O)c1ccc(cc1)-c1ccc(OCc2ccncc2)cc1)C(O)=O
Show InChI InChI=1S/C23H24N2O5S/c1-16(2)22(23(26)27)25-31(28,29)21-9-5-19(6-10-21)18-3-7-20(8-4-18)30-15-17-11-13-24-14-12-17/h3-14,16,22,25H,15H2,1-2H3,(H,26,27)/t22-/m1/s1
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n/an/a 1.10n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Inhibition of MMP13


Bioorg Med Chem Lett 21: 6800-3 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.036
BindingDB Entry DOI: 10.7270/Q2BV7H23
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50239493
PNG
(CHEMBL4103497 | US10329302, Example 312)
Show SMILES CCC[C@@H]1CC(=O)N[C@@H]1COc1nccc2cc(C(N)=O)c(OC)cc12
Show InChI InChI=1S/C19H23N3O4/c1-3-4-12-8-17(23)22-15(12)10-26-19-13-9-16(25-2)14(18(20)24)7-11(13)5-6-21-19/h5-7,9,12,15H,3-4,8,10H2,1-2H3,(H2,20,24)(H,22,23)/t12-,15-/m1/s1
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n/an/a 1.30n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His6-tagged human full length IRAK4 preincubated for 20 mins followed by biotinylated-AGAGRDKYKTLRQIR substrate addition in ...


J Med Chem 60: 5521-5542 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00231
BindingDB Entry DOI: 10.7270/Q26D5W42
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50239491
PNG
(CHEMBL4083655 | US10329302, Example 173)
Show SMILES COc1cc2c(OC[C@@H]3CCC(=O)N3)cccc2cc1C(N)=O
Show InChI InChI=1S/C17H18N2O4/c1-22-15-8-12-10(7-13(15)17(18)21)3-2-4-14(12)23-9-11-5-6-16(20)19-11/h2-4,7-8,11H,5-6,9H2,1H3,(H2,18,21)(H,19,20)/t11-/m0/s1
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n/an/a 1.30n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His6-tagged human full length IRAK4 preincubated for 20 mins followed by biotinylated-AGAGRDKYKTLRQIR substrate addition in ...


J Med Chem 60: 5521-5542 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00231
BindingDB Entry DOI: 10.7270/Q26D5W42
More data for this
Ligand-Target Pair
Collagenase 3


(Homo sapiens (Human))
BDBM50356222
PNG
(CHEMBL1910648)
Show SMILES CC(C)[C@@H](NS(=O)(=O)c1ccc(cc1)-c1ccc(OCc2cccc(Cl)c2)cc1)C(O)=O
Show InChI InChI=1S/C24H24ClNO5S/c1-16(2)23(24(27)28)26-32(29,30)22-12-8-19(9-13-22)18-6-10-21(11-7-18)31-15-17-4-3-5-20(25)14-17/h3-14,16,23,26H,15H2,1-2H3,(H,27,28)/t23-/m1/s1
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n/an/a 1.40n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Inhibition of MMP13


Bioorg Med Chem Lett 21: 6800-3 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.036
BindingDB Entry DOI: 10.7270/Q2BV7H23
More data for this
Ligand-Target Pair
Collagenase 3


(Homo sapiens (Human))
BDBM50356206
PNG
(CHEMBL1910459)
Show SMILES CC(C)[C@@H](NS(=O)(=O)c1ccc(cc1)-c1ccc(OCc2ccc3ccccc3c2)cc1)C(O)=O
Show InChI InChI=1S/C28H27NO5S/c1-19(2)27(28(30)31)29-35(32,33)26-15-11-23(12-16-26)22-9-13-25(14-10-22)34-18-20-7-8-21-5-3-4-6-24(21)17-20/h3-17,19,27,29H,18H2,1-2H3,(H,30,31)/t27-/m1/s1
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n/an/a 1.40n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Inhibition of MMP13


Bioorg Med Chem Lett 21: 6800-3 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.036
BindingDB Entry DOI: 10.7270/Q2BV7H23
More data for this
Ligand-Target Pair
Collagenase 3


(Homo sapiens (Human))
BDBM50356218
PNG
(CHEMBL1910476)
Show SMILES CC(C)[C@@H](NS(=O)(=O)c1ccc(cc1)-c1ccc(OCc2cccc(c2)[N+]([O-])=O)cc1)C(O)=O
Show InChI InChI=1S/C24H24N2O7S/c1-16(2)23(24(27)28)25-34(31,32)22-12-8-19(9-13-22)18-6-10-21(11-7-18)33-15-17-4-3-5-20(14-17)26(29)30/h3-14,16,23,25H,15H2,1-2H3,(H,27,28)/t23-/m1/s1
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Pfizer Inc

Curated by ChEMBL


Assay Description
Inhibition of MMP13


Bioorg Med Chem Lett 21: 6800-3 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.036
BindingDB Entry DOI: 10.7270/Q2BV7H23
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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n/an/a 1.90n/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
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50239506
PNG
(CHEMBL4071526 | US10329302, Example 188)
Show SMILES COc1cc2c(OC[C@H]3NC(=O)[C@H](F)[C@H]3C)nccc2cc1C(N)=O
Show InChI InChI=1S/C17H18FN3O4/c1-8-12(21-16(23)14(8)18)7-25-17-10-6-13(24-2)11(15(19)22)5-9(10)3-4-20-17/h3-6,8,12,14H,7H2,1-2H3,(H2,19,22)(H,21,23)/t8-,12+,14+/m0/s1
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Pfizer Inc

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His6-tagged human full length IRAK4 preincubated for 20 mins followed by biotinylated-AGAGRDKYKTLRQIR substrate addition in ...


J Med Chem 60: 5521-5542 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00231
BindingDB Entry DOI: 10.7270/Q26D5W42
More data for this
Ligand-Target Pair
Collagenase 3


(Homo sapiens (Human))
BDBM50356216
PNG
(CHEMBL1910474)
Show SMILES CC(C)[C@@H](NS(=O)(=O)c1ccc(cc1)-c1ccc(OCc2ccc(cc2)C(F)(F)F)cc1)C(O)=O
Show InChI InChI=1S/C25H24F3NO5S/c1-16(2)23(24(30)31)29-35(32,33)22-13-7-19(8-14-22)18-5-11-21(12-6-18)34-15-17-3-9-20(10-4-17)25(26,27)28/h3-14,16,23,29H,15H2,1-2H3,(H,30,31)/t23-/m1/s1
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Pfizer Inc

Curated by ChEMBL


Assay Description
Inhibition of MMP13


Bioorg Med Chem Lett 21: 6800-3 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.036
BindingDB Entry DOI: 10.7270/Q2BV7H23
More data for this
Ligand-Target Pair
Histone deacetylase 11


(Homo sapiens (Human))
BDBM50273553
PNG
(CHEMBL4127020 | US10508088, ID HDTK028)
Show SMILES CC1(C)N(Cc2c1cccc2C(=O)NO)c1nc2ccc(cc2[nH]1)C(F)(F)F
Show InChI InChI=1S/C19H17F3N4O2/c1-18(2)13-5-3-4-11(16(27)25-28)12(13)9-26(18)17-23-14-7-6-10(19(20,21)22)8-15(14)24-17/h3-8,28H,9H2,1-2H3,(H,23,24)(H,25,27)
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FORMA Therapeutics

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human HDAC11 expressed in baculoviral expression system using FAM-RHKK as substrate by electrophoretic mobility...


Bioorg Med Chem Lett 28: 2143-2147 (2018)


BindingDB Entry DOI: 10.7270/Q2PR7ZGX
More data for this
Ligand-Target Pair
Histone deacetylase 11


(Homo sapiens (Human))
BDBM50273525
PNG
(CHEMBL4128972)
Show SMILES CC1(C)N(Cc2c1cccc2C(=O)NO)c1nc2ncccc2o1
Show InChI InChI=1S/C17H16N4O3/c1-17(2)12-6-3-5-10(15(22)20-23)11(12)9-21(17)16-19-14-13(24-16)7-4-8-18-14/h3-8,23H,9H2,1-2H3,(H,20,22)
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FORMA Therapeutics

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human HDAC11 expressed in baculoviral expression system using FAM-RHKK as substrate by electrophoretic mobility...


Bioorg Med Chem Lett 28: 2143-2147 (2018)


BindingDB Entry DOI: 10.7270/Q2PR7ZGX
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 8


(Homo sapiens (Human))
BDBM50173838
PNG
(4-(4-benzylphenylamino)-6-(2-morpholinoethylamino)...)
Show SMILES N#Cc1cnc2cnc(NCCN3CCOCC3)cc2c1Nc1ccc(Cc2ccccc2)cc1
Show InChI InChI=1S/C28H28N6O/c29-18-23-19-31-26-20-32-27(30-10-11-34-12-14-35-15-13-34)17-25(26)28(23)33-24-8-6-22(7-9-24)16-21-4-2-1-3-5-21/h1-9,17,19-20H,10-16H2,(H,30,32)(H,31,33)
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Wyeth Research

Curated by ChEMBL


Assay Description
Inhibitory activity against human Tpl2 kinase via quantification of MEK phosphorylation


Bioorg Med Chem Lett 15: 5288-92 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.029
BindingDB Entry DOI: 10.7270/Q2JS9Q0M
More data for this
Ligand-Target Pair
Cereblon/Histone deacetylase 6


(Homo sapiens (Human))
BDBM50273537
PNG
(CHEMBL4128164)
Show SMILES ONC(=O)c1ccc2CN(CCc2c1)c1nc2ccccc2[nH]1
Show InChI InChI=1S/C17H16N4O2/c22-16(20-23)12-5-6-13-10-21(8-7-11(13)9-12)17-18-14-3-1-2-4-15(14)19-17/h1-6,9,23H,7-8,10H2,(H,18,19)(H,20,22)
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FORMA Therapeutics

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human HDAC6 using fluorescent-labeled peptide as substrate by electrophoretic mobility shift assay


Bioorg Med Chem Lett 28: 2143-2147 (2018)


BindingDB Entry DOI: 10.7270/Q2PR7ZGX
More data for this
Ligand-Target Pair
Histone deacetylase 11


(Homo sapiens (Human))
BDBM50273522
PNG
(CHEMBL4127743)
Show SMILES ONC(=O)c1cccc2CN(Cc12)c1nc2ccc(cc2[nH]1)C(F)(F)F
Show InChI InChI=1S/C17H13F3N4O2/c18-17(19,20)10-4-5-13-14(6-10)22-16(21-13)24-7-9-2-1-3-11(12(9)8-24)15(25)23-26/h1-6,26H,7-8H2,(H,21,22)(H,23,25)
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FORMA Therapeutics

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human HDAC11 expressed in baculoviral expression system using FAM-RHKK as substrate by electrophoretic mobility...


Bioorg Med Chem Lett 28: 2143-2147 (2018)


BindingDB Entry DOI: 10.7270/Q2PR7ZGX
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50239499
PNG
(CHEMBL4081711 | US10329302, Example 344)
Show SMILES CC[C@H]1[C@@H](COc2nccc3cc(C(N)=O)c(OC)cc23)NC(=O)[C@H]1F
Show InChI InChI=1S/C18H20FN3O4/c1-3-10-13(22-17(24)15(10)19)8-26-18-11-7-14(25-2)12(16(20)23)6-9(11)4-5-21-18/h4-7,10,13,15H,3,8H2,1-2H3,(H2,20,23)(H,22,24)/t10-,13+,15-/m0/s1
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Pfizer Inc

Curated by ChEMBL


Assay Description
Inhibition of IRAK4 in human whole blood assessed as reduction R848-induced IL-6 secretion by measuring plasma protein binding corrected IC50 preincu...


J Med Chem 60: 5521-5542 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00231
BindingDB Entry DOI: 10.7270/Q26D5W42
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50239499
PNG
(CHEMBL4081711 | US10329302, Example 344)
Show SMILES CC[C@H]1[C@@H](COc2nccc3cc(C(N)=O)c(OC)cc23)NC(=O)[C@H]1F
Show InChI InChI=1S/C18H20FN3O4/c1-3-10-13(22-17(24)15(10)19)8-26-18-11-7-14(25-2)12(16(20)23)6-9(11)4-5-21-18/h4-7,10,13,15H,3,8H2,1-2H3,(H2,20,23)(H,22,24)/t10-,13+,15-/m0/s1
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Pfizer Inc

Curated by ChEMBL


Assay Description
Inhibition of IRAK4 in human PBMC assessed as reduction in R848-stimulated TNF alpha production by measuring plasma protein binding corrected IC50 af...


J Med Chem 60: 5521-5542 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00231
BindingDB Entry DOI: 10.7270/Q26D5W42
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50239499
PNG
(CHEMBL4081711 | US10329302, Example 344)
Show SMILES CC[C@H]1[C@@H](COc2nccc3cc(C(N)=O)c(OC)cc23)NC(=O)[C@H]1F
Show InChI InChI=1S/C18H20FN3O4/c1-3-10-13(22-17(24)15(10)19)8-26-18-11-7-14(25-2)12(16(20)23)6-9(11)4-5-21-18/h4-7,10,13,15H,3,8H2,1-2H3,(H2,20,23)(H,22,24)/t10-,13+,15-/m0/s1
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Pfizer Inc

Curated by ChEMBL


Assay Description
Inhibition of IRAK4 in human PBMC assessed as reduction in R848-stimulated TNF alpha production after 3 hrs


J Med Chem 60: 5521-5542 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00231
BindingDB Entry DOI: 10.7270/Q26D5W42
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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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n/an/a 2.10n/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
Collagenase 3


(Homo sapiens (Human))
BDBM50356221
PNG
(CHEMBL1910647)
Show SMILES CC(C)[C@@H](NS(=O)(=O)c1ccc(cc1)-c1ccc(OCc2cccc(F)c2)cc1)C(O)=O
Show InChI InChI=1S/C24H24FNO5S/c1-16(2)23(24(27)28)26-32(29,30)22-12-8-19(9-13-22)18-6-10-21(11-7-18)31-15-17-4-3-5-20(25)14-17/h3-14,16,23,26H,15H2,1-2H3,(H,27,28)/t23-/m1/s1
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n/an/a 2.20n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Inhibition of MMP13


Bioorg Med Chem Lett 21: 6800-3 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.036
BindingDB Entry DOI: 10.7270/Q2BV7H23
More data for this
Ligand-Target Pair
Collagenase 3


(Homo sapiens (Human))
BDBM50297236
PNG
((S)-2-(4'-(4-ethyl-3-methylbenzofuran-2-carboxamid...)
Show SMILES CCc1cccc2oc(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/C29H30N2O6S/c1-5-19-7-6-8-24-25(19)18(4)27(37-24)28(32)30-22-13-9-20(10-14-22)21-11-15-23(16-12-21)38(35,36)31-26(17(2)3)29(33)34/h6-17,26,31H,5H2,1-4H3,(H,30,32)(H,33,34)/t26-/m0/s1
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Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of MMP13


Bioorg Med Chem Lett 19: 4546-50 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.008
BindingDB Entry DOI: 10.7270/Q2MW2H6T
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
Inhibition of MMP13


Bioorg Med Chem Lett 19: 4546-50 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.008
BindingDB Entry DOI: 10.7270/Q2MW2H6T
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
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50239497
PNG
(CHEMBL4084228 | US10329302, Example 271)
Show SMILES COc1cc2c(OC[C@H]3NC(=O)[C@@H]4[C@@H](C)[C@H]34)nccc2cc1C(N)=O
Show InChI InChI=1S/C18H19N3O4/c1-8-14-12(21-17(23)15(8)14)7-25-18-10-6-13(24-2)11(16(19)22)5-9(10)3-4-20-18/h3-6,8,12,14-15H,7H2,1-2H3,(H2,19,22)(H,21,23)/t8-,12+,14+,15+/m0/s1
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n/an/a 2.40n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His6-tagged human full length IRAK4 preincubated for 20 mins followed by biotinylated-AGAGRDKYKTLRQIR substrate addition in ...


J Med Chem 60: 5521-5542 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00231
BindingDB Entry DOI: 10.7270/Q26D5W42
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
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
Inhibition of MMP13


Bioorg Med Chem Lett 19: 4546-50 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.008
BindingDB Entry DOI: 10.7270/Q2MW2H6T
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Collagenase 3


(Homo sapiens (Human))
BDBM28485
PNG
((2S)-2-({4-[4-(1-benzofuran-2-amido)phenyl]benzene...)
Show SMILES CC(C)[C@H](NS(=O)(=O)c1ccc(cc1)-c1ccc(NC(=O)c2cc3ccccc3o2)cc1)C(O)=O
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)
Collagenase 3


(Homo sapiens (Human))
BDBM50356219
PNG
(CHEMBL1910649)
Show SMILES COC(=O)c1cccc(COc2ccc(cc2)-c2ccc(cc2)S(=O)(=O)N[C@H](C(C)C)C(O)=O)c1
Show InChI InChI=1S/C26H27NO7S/c1-17(2)24(25(28)29)27-35(31,32)23-13-9-20(10-14-23)19-7-11-22(12-8-19)34-16-18-5-4-6-21(15-18)26(30)33-3/h4-15,17,24,27H,16H2,1-3H3,(H,28,29)/t24-/m1/s1
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n/an/a 2.60n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Inhibition of MMP13


Bioorg Med Chem Lett 21: 6800-3 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.036
BindingDB Entry DOI: 10.7270/Q2BV7H23
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
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
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50239492
PNG
(CHEMBL4070515 | US10329302, Example 211)
Show SMILES COc1cc2c(OC[C@H]3NC(=O)C[C@H]3C)nccc2cc1C(N)=O
Show InChI InChI=1S/C17H19N3O4/c1-9-5-15(21)20-13(9)8-24-17-11-7-14(23-2)12(16(18)22)6-10(11)3-4-19-17/h3-4,6-7,9,13H,5,8H2,1-2H3,(H2,18,22)(H,20,21)/t9-,13-/m1/s1
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n/an/a 2.70n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His6-tagged human full length IRAK4 preincubated for 20 mins followed by biotinylated-AGAGRDKYKTLRQIR substrate addition in ...


J Med Chem 60: 5521-5542 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00231
BindingDB Entry DOI: 10.7270/Q26D5W42
More data for this
Ligand-Target Pair
Collagenase 3


(Homo sapiens (Human))
BDBM50356220
PNG
(CHEMBL1910650)
Show SMILES CC(C)[C@@H](NS(=O)(=O)c1ccc(cc1)-c1ccc(OCc2cccc(c2)C(O)=O)cc1)C(O)=O
Show InChI InChI=1S/C25H25NO7S/c1-16(2)23(25(29)30)26-34(31,32)22-12-8-19(9-13-22)18-6-10-21(11-7-18)33-15-17-4-3-5-20(14-17)24(27)28/h3-14,16,23,26H,15H2,1-2H3,(H,27,28)(H,29,30)/t23-/m1/s1
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n/an/a 2.70n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Inhibition of MMP13


Bioorg Med Chem Lett 21: 6800-3 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.036
BindingDB Entry DOI: 10.7270/Q2BV7H23
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 8


(Homo sapiens (Human))
BDBM50194988
PNG
(4-(3-chloro-4-fluorophenylamino)-6-((1,5-dimethyl-...)
Show SMILES Cc1c(CNc2ccc3ncc(C#N)c(Nc4ccc(F)c(Cl)c4)c3c2)ncn1C
Show InChI InChI=1S/C22H18ClFN6/c1-13-21(28-12-30(13)2)11-26-15-4-6-20-17(7-15)22(14(9-25)10-27-20)29-16-3-5-19(24)18(23)8-16/h3-8,10,12,26H,11H2,1-2H3,(H,27,29)
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Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of Tpl2 kinase by ELISA


Bioorg Med Chem Lett 16: 6067-72 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.102
BindingDB Entry DOI: 10.7270/Q2W958TR
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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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))
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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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
Histone deacetylase 11


(Homo sapiens (Human))
BDBM50273526
PNG
(CHEMBL4126661)
Show SMILES CC1(C)N(Cc2c1cccc2C(=O)NO)c1cnc(cn1)C(F)(F)F
Show InChI InChI=1S/C16H15F3N4O2/c1-15(2)11-5-3-4-9(14(24)22-25)10(11)8-23(15)13-7-20-12(6-21-13)16(17,18)19/h3-7,25H,8H2,1-2H3,(H,22,24)
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FORMA Therapeutics

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human HDAC11 expressed in baculoviral expression system using FAM-RHKK as substrate by electrophoretic mobility...


Bioorg Med Chem Lett 28: 2143-2147 (2018)


BindingDB Entry DOI: 10.7270/Q2PR7ZGX
More data for this
Ligand-Target Pair
Histone deacetylase 11


(Homo sapiens (Human))
BDBM50273520
PNG
(CHEMBL4127735)
Show SMILES CC1(C)N(Cc2c1cccc2C(=O)NO)c1ccc(nc1)C(F)(F)F
Show InChI InChI=1S/C17H16F3N3O2/c1-16(2)13-5-3-4-11(15(24)22-25)12(13)9-23(16)10-6-7-14(21-8-10)17(18,19)20/h3-8,25H,9H2,1-2H3,(H,22,24)
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FORMA Therapeutics

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human HDAC11 expressed in baculoviral expression system using FAM-RHKK as substrate by electrophoretic mobility...


Bioorg Med Chem Lett 28: 2143-2147 (2018)


BindingDB Entry DOI: 10.7270/Q2PR7ZGX
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 8


(Homo sapiens (Human))
BDBM50194998
PNG
(4-(3-chloro-4-fluorophenylamino)-6-((5-methyl-1H-i...)
Show SMILES Cc1nc[nH]c1CNc1ccc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2c1
Show InChI InChI=1S/C21H16ClFN6/c1-12-20(28-11-27-12)10-25-14-3-5-19-16(6-14)21(13(8-24)9-26-19)29-15-2-4-18(23)17(22)7-15/h2-7,9,11,25H,10H2,1H3,(H,26,29)(H,27,28)
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Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of Tpl2 kinase by ELISA


Bioorg Med Chem Lett 16: 6067-72 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.102
BindingDB Entry DOI: 10.7270/Q2W958TR
More data for this
Ligand-Target Pair
Histone deacetylase 11


(Homo sapiens (Human))
BDBM50273553
PNG
(CHEMBL4127020 | US10508088, ID HDTK028)
Show SMILES CC1(C)N(Cc2c1cccc2C(=O)NO)c1nc2ccc(cc2[nH]1)C(F)(F)F
Show InChI InChI=1S/C19H17F3N4O2/c1-18(2)13-5-3-4-11(16(27)25-28)12(13)9-26(18)17-23-14-7-6-10(19(20,21)22)8-15(14)24-17/h3-8,28H,9H2,1-2H3,(H,23,24)(H,25,27)
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n/an/a 3n/an/an/an/an/an/a



FORMA Therapeutics, Inc.

US Patent


Assay Description
This example describes in vitro inhibition properties of exemplary HDAC11 inhibitors for various HDACs. HDAC inhibition assays were performed using a...


US Patent US10508088 (2019)


BindingDB Entry DOI: 10.7270/Q2280B04
More data for this
Ligand-Target Pair
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