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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 260.2
BDBM11328
Wt: 199.2
BDBM50215927
Wt: 232.2
BDBM50361620
Wt: 230.2
BDBM50361621
Wt: 231.2
BDBM50361622
Wt: 246.2
BDBM50361623
Wt: 243.2
BDBM50361624
Wt: 265.3
BDBM50361625
Wt: 266.2
BDBM50361628
Wt: 200.1
BDBM50393110
Wt: 216.2
BDBM50393111
Wt: 216.2
BDBM50393112
Wt: 249.2
BDBM50393115
Wt: 257.3
BDBM50433874
Wt: 231.1
BDBM50140176
Displayed 1 to 15 (of 838 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 82 hits in this display   
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
Matrix metalloproteinase-12 (MMP12)


(Homo sapiens (Human))
BDBM11328
PNG
(CHEMBL83508 | Hydroxamate 9 | N-hydroxy-2-[(4-meth...)
Show SMILES COc1ccc(cc1)S(=O)(=O)NCC(=O)NO
Show InChI InChI=1S/C9H12N2O5S/c1-16-7-2-4-8(5-3-7)17(14,15)10-6-9(12)11-13/h2-5,10,13H,6H2,1H3,(H,11,12)
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20n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of MMP12 (unknown origin)-mediated Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorimetric assay


Citation and Details

Article DOI: 10.1021/ml300446a
BindingDB Entry DOI: 10.7270/Q2B859HT
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic Anhydrase IV


(Bos taurus (bovine))
BDBM11328
PNG
(CHEMBL83508 | Hydroxamate 9 | N-hydroxy-2-[(4-meth...)
Show SMILES COc1ccc(cc1)S(=O)(=O)NCC(=O)NO
Show InChI InChI=1S/C9H12N2O5S/c1-16-7-2-4-8(5-3-7)17(14,15)10-6-9(12)11-13/h2-5,10,13H,6H2,1H3,(H,11,12)
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29n/an/an/an/an/an/an/an/a



Universita degli Studi



Assay Description
Initial rates of 4-nitrophenyl acetate hydrolysis catalyzed by different CA isozymes were monitored spectrophotometrically at 400 nm. A molar absorpt...


J Med Chem 43: 3677-87 (2000)


Article DOI: 10.1021/jm000027t
BindingDB Entry DOI: 10.7270/Q2736P45
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (human))
BDBM11328
PNG
(CHEMBL83508 | Hydroxamate 9 | N-hydroxy-2-[(4-meth...)
Show SMILES COc1ccc(cc1)S(=O)(=O)NCC(=O)NO
Show InChI InChI=1S/C9H12N2O5S/c1-16-7-2-4-8(5-3-7)17(14,15)10-6-9(12)11-13/h2-5,10,13H,6H2,1H3,(H,11,12)
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30 -42.9n/an/an/an/an/a7.425



Universita degli Studi



Assay Description
Initial rates of 4-nitrophenyl acetate hydrolysis catalyzed by different CA isozymes were monitored spectrophotometrically at 400 nm. A molar absorpt...


J Med Chem 43: 3677-87 (2000)


Article DOI: 10.1021/jm000027t
BindingDB Entry DOI: 10.7270/Q2736P45
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM11328
PNG
(CHEMBL83508 | Hydroxamate 9 | N-hydroxy-2-[(4-meth...)
Show SMILES COc1ccc(cc1)S(=O)(=O)NCC(=O)NO
Show InChI InChI=1S/C9H12N2O5S/c1-16-7-2-4-8(5-3-7)17(14,15)10-6-9(12)11-13/h2-5,10,13H,6H2,1H3,(H,11,12)
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32n/an/an/an/an/an/an/an/a



Universita degli Studi



Assay Description
Initial rates of 4-nitrophenyl acetate hydrolysis catalyzed by different CA isozymes were monitored spectrophotometrically at 400 nm. A molar absorpt...


J Med Chem 43: 3677-87 (2000)


Article DOI: 10.1021/jm000027t
BindingDB Entry DOI: 10.7270/Q2736P45
More data for this
Ligand-Target Pair
Matrix metalloproteinase-1 (MMP1)


(homo sapiens (human))
BDBM11328
PNG
(CHEMBL83508 | Hydroxamate 9 | N-hydroxy-2-[(4-meth...)
Show SMILES COc1ccc(cc1)S(=O)(=O)NCC(=O)NO
Show InChI InChI=1S/C9H12N2O5S/c1-16-7-2-4-8(5-3-7)17(14,15)10-6-9(12)11-13/h2-5,10,13H,6H2,1H3,(H,11,12)
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33n/an/an/an/an/an/an/an/a



De Novo Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity towards (MMP-1) matrix metalloproteinase-1


J Med Chem 48: 6585-96 (2005)


Article DOI: 10.1021/jm050196j
BindingDB Entry DOI: 10.7270/Q20K284B
More data for this
Ligand-Target Pair
Collagenase


(homo sapiens (human))
BDBM11328
PNG
(CHEMBL83508 | Hydroxamate 9 | N-hydroxy-2-[(4-meth...)
Show SMILES COc1ccc(cc1)S(=O)(=O)NCC(=O)NO
Show InChI InChI=1S/C9H12N2O5S/c1-16-7-2-4-8(5-3-7)17(14,15)10-6-9(12)11-13/h2-5,10,13H,6H2,1H3,(H,11,12)
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110n/an/an/an/an/an/an/an/a



Universita degli Studi



Assay Description
Initial rates for the hydrolysis of the thioester substrate AcProLeuGly-S-LeuLeuGlyOEt, coupled to the reaction with 5,5-dithiobis(2-nitrobenzoic aci...


J Med Chem 43: 3677-87 (2000)


Article DOI: 10.1021/jm000027t
BindingDB Entry DOI: 10.7270/Q2736P45
More data for this
Ligand-Target Pair
Collagenase


(homo sapiens (human))
BDBM11328
PNG
(CHEMBL83508 | Hydroxamate 9 | N-hydroxy-2-[(4-meth...)
Show SMILES COc1ccc(cc1)S(=O)(=O)NCC(=O)NO
Show InChI InChI=1S/C9H12N2O5S/c1-16-7-2-4-8(5-3-7)17(14,15)10-6-9(12)11-13/h2-5,10,13H,6H2,1H3,(H,11,12)
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110n/an/an/an/an/an/an/an/a



Pomona College

Curated by ChEMBL


Assay Description
Inhibition of MMP2


Bioorg Med Chem 15: 2223-68 (2007)


Article DOI: 10.1016/j.bmc.2007.01.011
BindingDB Entry DOI: 10.7270/Q2571DBD
More data for this
Ligand-Target Pair
Collagenase (ChC)


(Clostridium histolyticum)
BDBM11328
PNG
(CHEMBL83508 | Hydroxamate 9 | N-hydroxy-2-[(4-meth...)
Show SMILES COc1ccc(cc1)S(=O)(=O)NCC(=O)NO
Show InChI InChI=1S/C9H12N2O5S/c1-16-7-2-4-8(5-3-7)17(14,15)10-6-9(12)11-13/h2-5,10,13H,6H2,1H3,(H,11,12)
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120n/an/an/an/an/an/an/an/a



Universita degli Studi



Assay Description
The rate of hydrolysis was determined from the change in absorbance at 324 nm using an extinction coefficient, 24700 M-1 cm-1 for FALGPA. Initial vel...


J Med Chem 43: 3677-87 (2000)


Article DOI: 10.1021/jm000027t
BindingDB Entry DOI: 10.7270/Q2736P45
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM11328
PNG
(CHEMBL83508 | Hydroxamate 9 | N-hydroxy-2-[(4-meth...)
Show SMILES COc1ccc(cc1)S(=O)(=O)NCC(=O)NO
Show InChI InChI=1S/C9H12N2O5S/c1-16-7-2-4-8(5-3-7)17(14,15)10-6-9(12)11-13/h2-5,10,13H,6H2,1H3,(H,11,12)
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143n/an/an/an/an/an/an/an/a



Universita degli Studi



Assay Description
Initial rates for the hydrolysis of the thioester substrate AcProLeuGly-S-LeuLeuGlyOEt, coupled to the reaction with 5,5-dithiobis(2-nitrobenzoic aci...


J Med Chem 43: 3677-87 (2000)


Article DOI: 10.1021/jm000027t
BindingDB Entry DOI: 10.7270/Q2736P45
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM11328
PNG
(CHEMBL83508 | Hydroxamate 9 | N-hydroxy-2-[(4-meth...)
Show SMILES COc1ccc(cc1)S(=O)(=O)NCC(=O)NO
Show InChI InChI=1S/C9H12N2O5S/c1-16-7-2-4-8(5-3-7)17(14,15)10-6-9(12)11-13/h2-5,10,13H,6H2,1H3,(H,11,12)
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145n/an/an/an/an/an/an/an/a



Pomona College

Curated by ChEMBL


Assay Description
Inhibition of MMP9


Bioorg Med Chem 15: 2223-68 (2007)


Article DOI: 10.1016/j.bmc.2007.01.011
BindingDB Entry DOI: 10.7270/Q2571DBD
More data for this
Ligand-Target Pair
Matrix Metalloproteinase-8 (MMP-8)


(Homo sapiens (human))
BDBM11328
PNG
(CHEMBL83508 | Hydroxamate 9 | N-hydroxy-2-[(4-meth...)
Show SMILES COc1ccc(cc1)S(=O)(=O)NCC(=O)NO
Show InChI InChI=1S/C9H12N2O5S/c1-16-7-2-4-8(5-3-7)17(14,15)10-6-9(12)11-13/h2-5,10,13H,6H2,1H3,(H,11,12)
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155n/an/an/an/an/an/an/an/a



Universita degli Studi



Assay Description
Initial rates for the hydrolysis of the thioester substrate AcProLeuGly-S-LeuLeuGlyOEt, coupled to the reaction with 5,5-dithiobis(2-nitrobenzoic aci...


J Med Chem 43: 3677-87 (2000)


Article DOI: 10.1021/jm000027t
BindingDB Entry DOI: 10.7270/Q2736P45
More data for this
Ligand-Target Pair
Matrix metalloproteinase-1 (MMP1)


(homo sapiens (human))
BDBM11328
PNG
(CHEMBL83508 | Hydroxamate 9 | N-hydroxy-2-[(4-meth...)
Show SMILES COc1ccc(cc1)S(=O)(=O)NCC(=O)NO
Show InChI InChI=1S/C9H12N2O5S/c1-16-7-2-4-8(5-3-7)17(14,15)10-6-9(12)11-13/h2-5,10,13H,6H2,1H3,(H,11,12)
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>200n/an/an/an/an/an/an/an/a



Universita degli Studi



Assay Description
Initial rates for the hydrolysis of the thioester substrate AcProLeuGly-S-LeuLeuGlyOEt, coupled to the reaction with 5,5-dithiobis(2-nitrobenzoic aci...


J Med Chem 43: 3677-87 (2000)


Article DOI: 10.1021/jm000027t
BindingDB Entry DOI: 10.7270/Q2736P45
More data for this
Ligand-Target Pair
Matrix metalloproteinase-14 (MMP14)


(Homo sapiens (Human))
BDBM50433874
PNG
(CHEMBL2380393)
Show SMILES S[C@H]1CCC[C@@H]1NS(=O)(=O)c1ccccc1
Show InChI InChI=1S/C11H15NO2S2/c13-16(14,9-5-2-1-3-6-9)12-10-7-4-8-11(10)15/h1-3,5-6,10-12,15H,4,7-8H2/t10-,11-/m0/s1
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3.00E+3n/an/an/an/an/an/an/an/a



Florida State University

Curated by ChEMBL


Assay Description
Inhibition of MMP-14 (unknown origin) using Mca-PLGLDpa-AR-NH2 as substrate preincubated for 30 mins by fluorescence assay


J Med Chem 56: 4357-73 (2013)


Article DOI: 10.1021/jm400529f
BindingDB Entry DOI: 10.7270/Q21Z45TX
More data for this
Ligand-Target Pair
Matrix metalloproteinase-7 (MMP7)


(Homo sapiens (Human))
BDBM11328
PNG
(CHEMBL83508 | Hydroxamate 9 | N-hydroxy-2-[(4-meth...)
Show SMILES COc1ccc(cc1)S(=O)(=O)NCC(=O)NO
Show InChI InChI=1S/C9H12N2O5S/c1-16-7-2-4-8(5-3-7)17(14,15)10-6-9(12)11-13/h2-5,10,13H,6H2,1H3,(H,11,12)
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4.00E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of MMP7 (unknown origin)-mediated Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorimetric assay


Citation and Details

Article DOI: 10.1021/ml300446a
BindingDB Entry DOI: 10.7270/Q2B859HT
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (human))
BDBM11328
PNG
(CHEMBL83508 | Hydroxamate 9 | N-hydroxy-2-[(4-meth...)
Show SMILES COc1ccc(cc1)S(=O)(=O)NCC(=O)NO
Show InChI InChI=1S/C9H12N2O5S/c1-16-7-2-4-8(5-3-7)17(14,15)10-6-9(12)11-13/h2-5,10,13H,6H2,1H3,(H,11,12)
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4.40E+3n/an/an/an/an/an/an/an/a



Novartis Pharmaceuticals



Assay Description
Stromelysin inhibitory activity is based on the hydrolysis of substance P by recombinant human stromelysin to generate a fragment, substance P 7-11, ...


J Med Chem 40: 2525-32 (1997)


Article DOI: 10.1021/jm960871c
BindingDB Entry DOI: 10.7270/Q2MW2FC7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Matrix metalloproteinase-7 (MMP7)


(Homo sapiens (Human))
BDBM50433874
PNG
(CHEMBL2380393)
Show SMILES S[C@H]1CCC[C@@H]1NS(=O)(=O)c1ccccc1
Show InChI InChI=1S/C11H15NO2S2/c13-16(14,9-5-2-1-3-6-9)12-10-7-4-8-11(10)15/h1-3,5-6,10-12,15H,4,7-8H2/t10-,11-/m0/s1
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>5.00E+4n/an/an/an/an/an/an/an/a



Florida State University

Curated by ChEMBL


Assay Description
Inhibition of MMP-7 (unknown origin) using Mca-PLGLDpa-AR-NH2 as substrate preincubated for 30 mins by fluorescence assay


J Med Chem 56: 4357-73 (2013)


Article DOI: 10.1021/jm400529f
BindingDB Entry DOI: 10.7270/Q21Z45TX
More data for this
Ligand-Target Pair
Matrix metalloproteinase-14 (MMP14)


(Homo sapiens (Human))
BDBM50393111
PNG
(CHEMBL2153261)
Show SMILES Nc1nc2c(nccc2[nH]1)-c1cccs1
Show InChI InChI=1S/C10H8N4S/c11-10-13-6-3-4-12-9(8(6)14-10)7-2-1-5-15-7/h1-5H,(H3,11,13,14)
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n/an/a 0.570n/an/an/an/an/an/a



Macquarie University

Curated by ChEMBL


Assay Description
Inhibition of MMP14 using MOCAc-Pro-Leu-Gly-Leu-A2pr(Dnp)-Ala-Arg- NH2 as substrate preincubated for 10 mins measured after 3 hrs by fluorescence ass...


J Med Chem 54: 2492-503 (2011)


Article DOI: 10.1021/jm200039m
BindingDB Entry DOI: 10.7270/Q2QV3NMT
More data for this
Ligand-Target Pair
Matrix metalloproteinase-14 (MMP14)


(Homo sapiens (Human))
BDBM50215927
PNG
(4-(1H-pyrrol-2-yl)-1H-imidazo[4,5-c]pyridin-2-amin...)
Show SMILES Nc1nc2c(nccc2[nH]1)-c1ccc[nH]1
Show InChI InChI=1S/C10H9N5/c11-10-14-7-3-5-13-8(9(7)15-10)6-2-1-4-12-6/h1-5,12H,(H3,11,14,15)
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n/an/a 1.60n/an/an/an/an/an/a



Macquarie University

Curated by ChEMBL


Assay Description
Inhibition of MMP14 using MOCAc-Pro-Leu-Gly-Leu-A2pr(Dnp)-Ala-Arg- NH2 as substrate preincubated for 10 mins measured after 3 hrs by fluorescence ass...


J Med Chem 54: 2492-503 (2011)


Article DOI: 10.1021/jm200039m
BindingDB Entry DOI: 10.7270/Q2QV3NMT
More data for this
Ligand-Target Pair
Matrix metalloproteinase-14 (MMP14)


(Homo sapiens (Human))
BDBM50393115
PNG
(CHEMBL575945)
Show SMILES Nc1nc2c(nccc2[nH]1)-c1c[nH]c2ccccc12
Show InChI InChI=1S/C14H11N5/c15-14-18-11-5-6-16-12(13(11)19-14)9-7-17-10-4-2-1-3-8(9)10/h1-7,17H,(H3,15,18,19)
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n/an/a 2.80n/an/an/an/an/an/a



Macquarie University

Curated by ChEMBL


Assay Description
Inhibition of MMP14 using MOCAc-Pro-Leu-Gly-Leu-A2pr(Dnp)-Ala-Arg- NH2 as substrate preincubated for 10 mins measured after 3 hrs by fluorescence ass...


J Med Chem 54: 2492-503 (2011)


Article DOI: 10.1021/jm200039m
BindingDB Entry DOI: 10.7270/Q2QV3NMT
More data for this
Ligand-Target Pair
Collagenase


(homo sapiens (human))
BDBM50393111
PNG
(CHEMBL2153261)
Show SMILES Nc1nc2c(nccc2[nH]1)-c1cccs1
Show InChI InChI=1S/C10H8N4S/c11-10-13-6-3-4-12-9(8(6)14-10)7-2-1-5-15-7/h1-5H,(H3,11,13,14)
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n/an/a 3n/an/an/an/an/an/a



Macquarie University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MMP2 using MOCAc-Pro-Leu-Gly-Leu-A2pr(Dnp)-Ala-Arg- NH2 as substrate preincubated for 10 mins measured after 3 hrs by...


J Med Chem 54: 2492-503 (2011)


Article DOI: 10.1021/jm200039m
BindingDB Entry DOI: 10.7270/Q2QV3NMT
More data for this
Ligand-Target Pair
Matrix metalloproteinase-14 (MMP14)


(Homo sapiens (Human))
BDBM50393110
PNG
(CHEMBL2153260)
Show SMILES Nc1nc2c(nccc2[nH]1)-c1ccco1
Show InChI InChI=1S/C10H8N4O/c11-10-13-6-3-4-12-9(8(6)14-10)7-2-1-5-15-7/h1-5H,(H3,11,13,14)
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n/an/a 3.20n/an/an/an/an/an/a



Macquarie University

Curated by ChEMBL


Assay Description
Inhibition of MMP14 using MOCAc-Pro-Leu-Gly-Leu-A2pr(Dnp)-Ala-Arg- NH2 as substrate preincubated for 10 mins measured after 3 hrs by fluorescence ass...


J Med Chem 54: 2492-503 (2011)


Article DOI: 10.1021/jm200039m
BindingDB Entry DOI: 10.7270/Q2QV3NMT
More data for this
Ligand-Target Pair
Matrix metalloproteinase-14 (MMP14)


(Homo sapiens (Human))
BDBM50393112
PNG
(CHEMBL2153263)
Show SMILES Nc1nc2c(nccc2[nH]1)-c1ccsc1
Show InChI InChI=1S/C10H8N4S/c11-10-13-7-1-3-12-8(9(7)14-10)6-2-4-15-5-6/h1-5H,(H3,11,13,14)
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n/an/a 6.40n/an/an/an/an/an/a



Macquarie University

Curated by ChEMBL


Assay Description
Inhibition of MMP14 using MOCAc-Pro-Leu-Gly-Leu-A2pr(Dnp)-Ala-Arg- NH2 as substrate preincubated for 10 mins measured after 3 hrs by fluorescence ass...


J Med Chem 54: 2492-503 (2011)


Article DOI: 10.1021/jm200039m
BindingDB Entry DOI: 10.7270/Q2QV3NMT
More data for this
Ligand-Target Pair
Collagenase


(homo sapiens (human))
BDBM50215927
PNG
(4-(1H-pyrrol-2-yl)-1H-imidazo[4,5-c]pyridin-2-amin...)
Show SMILES Nc1nc2c(nccc2[nH]1)-c1ccc[nH]1
Show InChI InChI=1S/C10H9N5/c11-10-14-7-3-5-13-8(9(7)15-10)6-2-1-4-12-6/h1-5,12H,(H3,11,14,15)
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n/an/a 10n/an/an/an/an/an/a



Macquarie University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MMP2 using MOCAc-Pro-Leu-Gly-Leu-A2pr(Dnp)-Ala-Arg- NH2 as substrate preincubated for 10 mins measured after 3 hrs by...


J Med Chem 54: 2492-503 (2011)


Article DOI: 10.1021/jm200039m
BindingDB Entry DOI: 10.7270/Q2QV3NMT
More data for this
Ligand-Target Pair
Collagenase


(homo sapiens (human))
BDBM50393110
PNG
(CHEMBL2153260)
Show SMILES Nc1nc2c(nccc2[nH]1)-c1ccco1
Show InChI InChI=1S/C10H8N4O/c11-10-13-6-3-4-12-9(8(6)14-10)7-2-1-5-15-7/h1-5H,(H3,11,13,14)
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n/an/a 12n/an/an/an/an/an/a



Macquarie University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MMP2 using MOCAc-Pro-Leu-Gly-Leu-A2pr(Dnp)-Ala-Arg- NH2 as substrate preincubated for 10 mins measured after 3 hrs by...


J Med Chem 54: 2492-503 (2011)


Article DOI: 10.1021/jm200039m
BindingDB Entry DOI: 10.7270/Q2QV3NMT
More data for this
Ligand-Target Pair
Collagenase


(homo sapiens (human))
BDBM50393112
PNG
(CHEMBL2153263)
Show SMILES Nc1nc2c(nccc2[nH]1)-c1ccsc1
Show InChI InChI=1S/C10H8N4S/c11-10-13-7-1-3-12-8(9(7)14-10)6-2-4-15-5-6/h1-5H,(H3,11,13,14)
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n/an/a 19n/an/an/an/an/an/a



Macquarie University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MMP2 using MOCAc-Pro-Leu-Gly-Leu-A2pr(Dnp)-Ala-Arg- NH2 as substrate preincubated for 10 mins measured after 3 hrs by...


J Med Chem 54: 2492-503 (2011)


Article DOI: 10.1021/jm200039m
BindingDB Entry DOI: 10.7270/Q2QV3NMT
More data for this
Ligand-Target Pair
Collagenase


(homo sapiens (human))
BDBM11328
PNG
(CHEMBL83508 | Hydroxamate 9 | N-hydroxy-2-[(4-meth...)
Show SMILES COc1ccc(cc1)S(=O)(=O)NCC(=O)NO
Show InChI InChI=1S/C9H12N2O5S/c1-16-7-2-4-8(5-3-7)17(14,15)10-6-9(12)11-13/h2-5,10,13H,6H2,1H3,(H,11,12)
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n/an/a 32n/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Inhibition of MMP2 by fluorometric assay


J Med Chem 53: 2622-35 (2010)


Article DOI: 10.1021/jm901868z
BindingDB Entry DOI: 10.7270/Q26H4HK0
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM11328
PNG
(CHEMBL83508 | Hydroxamate 9 | N-hydroxy-2-[(4-meth...)
Show SMILES COc1ccc(cc1)S(=O)(=O)NCC(=O)NO
Show InChI InChI=1S/C9H12N2O5S/c1-16-7-2-4-8(5-3-7)17(14,15)10-6-9(12)11-13/h2-5,10,13H,6H2,1H3,(H,11,12)
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n/an/a 130n/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Inhibition of MMP9 by fluorometric assay


J Med Chem 53: 2622-35 (2010)


Article DOI: 10.1021/jm901868z
BindingDB Entry DOI: 10.7270/Q26H4HK0
More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (human))
BDBM50140176
PNG
(CHEMBL3394285)
Show SMILES ONC(=O)\C=C\c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C10H8F3NO2/c11-10(12,13)8-4-1-7(2-5-8)3-6-9(15)14-16/h1-6,16H,(H,14,15)/b6-3+
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n/an/a 183n/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of full length N-terminal GST-tagged human HDAC6 expressed in Sf9 cells using (Arg-His-Lys-Lys(Ac)) as substrate by plate reader analysis


Bioorg Med Chem 24: 686-92 (2016)


Article DOI: 10.1016/j.bmc.2015.12.035
BindingDB Entry DOI: 10.7270/Q2Q52RG0
More data for this
Ligand-Target Pair
Matrix metalloproteinase-14 (MMP14)


(Homo sapiens (Human))
BDBM11328
PNG
(CHEMBL83508 | Hydroxamate 9 | N-hydroxy-2-[(4-meth...)
Show SMILES COc1ccc(cc1)S(=O)(=O)NCC(=O)NO
Show InChI InChI=1S/C9H12N2O5S/c1-16-7-2-4-8(5-3-7)17(14,15)10-6-9(12)11-13/h2-5,10,13H,6H2,1H3,(H,11,12)
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n/an/a 210n/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MMP14 by fluorometric assay


J Med Chem 53: 2622-35 (2010)


Article DOI: 10.1021/jm901868z
BindingDB Entry DOI: 10.7270/Q26H4HK0
More data for this
Ligand-Target Pair
Histone deacetylase 8


(Homo sapiens (human))
BDBM50140176
PNG
(CHEMBL3394285)
Show SMILES ONC(=O)\C=C\c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C10H8F3NO2/c11-10(12,13)8-4-1-7(2-5-8)3-6-9(15)14-16/h1-6,16H,(H,14,15)/b6-3+
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n/an/a 954n/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of full length human HDAC8 expressed in Escherichia coli using (Arg-His-Lys(Ac)-Lys(Ac)) as substrate by plate reader analysis


Bioorg Med Chem 24: 686-92 (2016)


Article DOI: 10.1016/j.bmc.2015.12.035
BindingDB Entry DOI: 10.7270/Q2Q52RG0
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM11328
PNG
(CHEMBL83508 | Hydroxamate 9 | N-hydroxy-2-[(4-meth...)
Show SMILES COc1ccc(cc1)S(=O)(=O)NCC(=O)NO
Show InChI InChI=1S/C9H12N2O5S/c1-16-7-2-4-8(5-3-7)17(14,15)10-6-9(12)11-13/h2-5,10,13H,6H2,1H3,(H,11,12)
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n/an/a 1.80E+3n/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ADAM17 by fluorometric assay


J Med Chem 53: 2622-35 (2010)


Article DOI: 10.1021/jm901868z
BindingDB Entry DOI: 10.7270/Q26H4HK0
More data for this
Ligand-Target Pair
Matrix metalloproteinase-1 (MMP1)


(homo sapiens (human))
BDBM11328
PNG
(CHEMBL83508 | Hydroxamate 9 | N-hydroxy-2-[(4-meth...)
Show SMILES COc1ccc(cc1)S(=O)(=O)NCC(=O)NO
Show InChI InChI=1S/C9H12N2O5S/c1-16-7-2-4-8(5-3-7)17(14,15)10-6-9(12)11-13/h2-5,10,13H,6H2,1H3,(H,11,12)
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n/an/a 3.00E+3n/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Inhibition of MMP1 by fluorometric assay


J Med Chem 53: 2622-35 (2010)


Article DOI: 10.1021/jm901868z
BindingDB Entry DOI: 10.7270/Q26H4HK0
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (human))
BDBM50140176
PNG
(CHEMBL3394285)
Show SMILES ONC(=O)\C=C\c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C10H8F3NO2/c11-10(12,13)8-4-1-7(2-5-8)3-6-9(15)14-16/h1-6,16H,(H,14,15)/b6-3+
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n/an/a 4.11E+3n/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of full length C-terminal GST-tagged human HDAC1 expressed in Sf9 cells using (Arg-His-Lys-Lys(Ac)) as substrate by plate reader analysis


Bioorg Med Chem 24: 686-92 (2016)


Article DOI: 10.1016/j.bmc.2015.12.035
BindingDB Entry DOI: 10.7270/Q2Q52RG0
More data for this
Ligand-Target Pair
Histone deacetylase 3/NCoR1


(Homo sapiens (human))
BDBM50140176
PNG
(CHEMBL3394285)
Show SMILES ONC(=O)\C=C\c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C10H8F3NO2/c11-10(12,13)8-4-1-7(2-5-8)3-6-9(15)14-16/h1-6,16H,(H,14,15)/b6-3+
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n/an/a 5.37E+3n/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of full length C-terminal His-tagged human HDAC3 expressed in baculovirus expression system using (Arg-His-Lys-Lys(Ac)) as substrate by pl...


Bioorg Med Chem 24: 686-92 (2016)


Article DOI: 10.1016/j.bmc.2015.12.035
BindingDB Entry DOI: 10.7270/Q2Q52RG0
More data for this
Ligand-Target Pair
Histone deacetylase 11


(Homo sapiens (human))
BDBM50140176
PNG
(CHEMBL3394285)
Show SMILES ONC(=O)\C=C\c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C10H8F3NO2/c11-10(12,13)8-4-1-7(2-5-8)3-6-9(15)14-16/h1-6,16H,(H,14,15)/b6-3+
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n/an/a 5.53E+3n/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of N-terminal GST-tagged human HDAC11 expressed in baculovirus expression system using (Arg-His-Lys-Lys(Ac)) as substrate by plate reader ...


Bioorg Med Chem 24: 686-92 (2016)


Article DOI: 10.1016/j.bmc.2015.12.035
BindingDB Entry DOI: 10.7270/Q2Q52RG0
More data for this
Ligand-Target Pair
Histone Deacetylase 10 (HDAC10)


(Homo sapiens (human))
BDBM50140176
PNG
(CHEMBL3394285)
Show SMILES ONC(=O)\C=C\c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C10H8F3NO2/c11-10(12,13)8-4-1-7(2-5-8)3-6-9(15)14-16/h1-6,16H,(H,14,15)/b6-3+
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n/an/a 6.32E+3n/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of N-terminal GST-tagged human HDAC10 expressed in Sf9 cells using (Arg-His-Lys-Lys(Ac)) as substrate by plate reader analysis


Bioorg Med Chem 24: 686-92 (2016)


Article DOI: 10.1016/j.bmc.2015.12.035
BindingDB Entry DOI: 10.7270/Q2Q52RG0
More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (human))
BDBM50140176
PNG
(CHEMBL3394285)
Show SMILES ONC(=O)\C=C\c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C10H8F3NO2/c11-10(12,13)8-4-1-7(2-5-8)3-6-9(15)14-16/h1-6,16H,(H,14,15)/b6-3+
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n/an/a 6.36E+3n/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of full length C-terminal His-tagged human HDAC2 expressed in Sf9 cells using (Arg-His-Lys-Lys(Ac)) as substrate by plate reader analysis


Bioorg Med Chem 24: 686-92 (2016)


Article DOI: 10.1016/j.bmc.2015.12.035
BindingDB Entry DOI: 10.7270/Q2Q52RG0
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 5 (CDK5)


(Homo sapiens (human))
BDBM50393112
PNG
(CHEMBL2153263)
Show SMILES Nc1nc2c(nccc2[nH]1)-c1ccsc1
Show InChI InChI=1S/C10H8N4S/c11-10-13-7-1-3-12-8(9(7)14-10)6-2-4-15-5-6/h1-5H,(H3,11,13,14)
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n/an/a 1.10E+4n/an/an/an/an/an/a



Macquarie University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CDK5/p25 using [gamma-32P] ATP after 30 mins by scintillation counting


J Med Chem 54: 2492-503 (2011)


Article DOI: 10.1021/jm200039m
BindingDB Entry DOI: 10.7270/Q2QV3NMT
More data for this
Ligand-Target Pair
Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase 1A


(RAT)
BDBM50393112
PNG
(CHEMBL2153263)
Show SMILES Nc1nc2c(nccc2[nH]1)-c1ccsc1
Show InChI InChI=1S/C10H8N4S/c11-10-13-7-1-3-12-8(9(7)14-10)6-2-4-15-5-6/h1-5H,(H3,11,13,14)
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n/an/a 1.10E+4n/an/an/an/an/an/a



Macquarie University

Curated by ChEMBL


Assay Description
Inhibition of rat recombinant GST-fused DYRK1A expressed in Escherichia coli using [gamma-32P] ATP after 30 mins by scintillation counting


J Med Chem 54: 2492-503 (2011)


Article DOI: 10.1021/jm200039m
BindingDB Entry DOI: 10.7270/Q2QV3NMT
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50140176
PNG
(CHEMBL3394285)
Show SMILES ONC(=O)\C=C\c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C10H8F3NO2/c11-10(12,13)8-4-1-7(2-5-8)3-6-9(15)14-16/h1-6,16H,(H,14,15)/b6-3+
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n/an/a 2.15E+4n/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of human recombinant TACE expressed in Sf21 cells using MCA-PLAQAV-Dpa-RSSSR-NH2 as substrate


Bioorg Med Chem 24: 686-92 (2016)


Article DOI: 10.1016/j.bmc.2015.12.035
BindingDB Entry DOI: 10.7270/Q2Q52RG0
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (human))
BDBM50361623
PNG
(CHEMBL1939865)
Show SMILES CCOC(=O)c1cc2cc(NC(C)=O)ccc2[nH]1
Show InChI InChI=1S/C13H14N2O3/c1-3-18-13(17)12-7-9-6-10(14-8(2)16)4-5-11(9)15-12/h4-7,15H,3H2,1-2H3,(H,14,16)
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n/an/a 3.10E+4n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of human MMP13 expressed in Escherichia coli after 30 mins by fluorimetry


J Med Chem 54: 8174-87 (2011)


Article DOI: 10.1021/jm201129m
BindingDB Entry DOI: 10.7270/Q2C53M9C
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 5 (CDK5)


(Homo sapiens (human))
BDBM50393110
PNG
(CHEMBL2153260)
Show SMILES Nc1nc2c(nccc2[nH]1)-c1ccco1
Show InChI InChI=1S/C10H8N4O/c11-10-13-6-3-4-12-9(8(6)14-10)7-2-1-5-15-7/h1-5H,(H3,11,13,14)
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n/an/a 3.40E+4n/an/an/an/an/an/a



Macquarie University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CDK5/p25 using [gamma-32P] ATP after 30 mins by scintillation counting


J Med Chem 54: 2492-503 (2011)


Article DOI: 10.1021/jm200039m
BindingDB Entry DOI: 10.7270/Q2QV3NMT
More data for this
Ligand-Target Pair
Histone deacetylase 1/3/5/8


(Homo sapiens (Human))
BDBM50140176
PNG
(CHEMBL3394285)
Show SMILES ONC(=O)\C=C\c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C10H8F3NO2/c11-10(12,13)8-4-1-7(2-5-8)3-6-9(15)14-16/h1-6,16H,(H,14,15)/b6-3+
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n/an/a 3.47E+4n/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of full length N-terminal GST-tagged human HDAC5 expressed in Sf9 cells using (Boc-Lys(trifluoroacetyl)-AMC) as substrate by plate reader ...


Bioorg Med Chem 24: 686-92 (2016)


Article DOI: 10.1016/j.bmc.2015.12.035
BindingDB Entry DOI: 10.7270/Q2Q52RG0
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (human))
BDBM50361620
PNG
(CHEMBL1939862)
Show SMILES CCOC(=O)c1cc2cc(ccc2[nH]1)C(N)=O
Show InChI InChI=1S/C12H12N2O3/c1-2-17-12(16)10-6-8-5-7(11(13)15)3-4-9(8)14-10/h3-6,14H,2H2,1H3,(H2,13,15)
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n/an/a 3.90E+4n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of human MMP13 expressed in Escherichia coli after 30 mins by fluorimetry


J Med Chem 54: 8174-87 (2011)


Article DOI: 10.1021/jm201129m
BindingDB Entry DOI: 10.7270/Q2C53M9C
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase 1A


(RAT)
BDBM50393115
PNG
(CHEMBL575945)
Show SMILES Nc1nc2c(nccc2[nH]1)-c1c[nH]c2ccccc12
Show InChI InChI=1S/C14H11N5/c15-14-18-11-5-6-16-12(13(11)19-14)9-7-17-10-4-2-1-3-8(9)10/h1-7,17H,(H3,15,18,19)
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n/an/a 4.00E+4n/an/an/an/an/an/a



Macquarie University

Curated by ChEMBL


Assay Description
Inhibition of rat recombinant GST-fused DYRK1A expressed in Escherichia coli using [gamma-32P] ATP after 30 mins by scintillation counting


J Med Chem 54: 2492-503 (2011)


Article DOI: 10.1021/jm200039m
BindingDB Entry DOI: 10.7270/Q2QV3NMT
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 5 (CDK5)


(Homo sapiens (human))
BDBM50393111
PNG
(CHEMBL2153261)
Show SMILES Nc1nc2c(nccc2[nH]1)-c1cccs1
Show InChI InChI=1S/C10H8N4S/c11-10-13-6-3-4-12-9(8(6)14-10)7-2-1-5-15-7/h1-5H,(H3,11,13,14)
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n/an/a 4.30E+4n/an/an/an/an/an/a



Macquarie University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CDK5/p25 using [gamma-32P] ATP after 30 mins by scintillation counting


J Med Chem 54: 2492-503 (2011)


Article DOI: 10.1021/jm200039m
BindingDB Entry DOI: 10.7270/Q2QV3NMT
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PIM


(Homo sapiens (Human))
BDBM50393115
PNG
(CHEMBL575945)
Show SMILES Nc1nc2c(nccc2[nH]1)-c1c[nH]c2ccccc12
Show InChI InChI=1S/C14H11N5/c15-14-18-11-5-6-16-12(13(11)19-14)9-7-17-10-4-2-1-3-8(9)10/h1-7,17H,(H3,15,18,19)
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n/an/a 5.00E+4n/an/an/an/an/an/a



Macquarie University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PIM1 using [gamma-32P] ATP after 30 mins by scintillation counting


J Med Chem 54: 2492-503 (2011)


Article DOI: 10.1021/jm200039m
BindingDB Entry DOI: 10.7270/Q2QV3NMT
More data for this
Ligand-Target Pair
Collagenase


(homo sapiens (human))
BDBM50361620
PNG
(CHEMBL1939862)
Show SMILES CCOC(=O)c1cc2cc(ccc2[nH]1)C(N)=O
Show InChI InChI=1S/C12H12N2O3/c1-2-17-12(16)10-6-8-5-7(11(13)15)3-4-9(8)14-10/h3-6,14H,2H2,1H3,(H2,13,15)
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n/an/a 6.00E+4n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MMP2 after 30 mins by fluorimetry


J Med Chem 54: 8174-87 (2011)


Article DOI: 10.1021/jm201129m
BindingDB Entry DOI: 10.7270/Q2C53M9C
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 5 (CDK5)


(Homo sapiens (human))
BDBM50215927
PNG
(4-(1H-pyrrol-2-yl)-1H-imidazo[4,5-c]pyridin-2-amin...)
Show SMILES Nc1nc2c(nccc2[nH]1)-c1ccc[nH]1
Show InChI InChI=1S/C10H9N5/c11-10-14-7-3-5-13-8(9(7)15-10)6-2-1-4-12-6/h1-5,12H,(H3,11,14,15)
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n/an/a 7.00E+4n/an/an/an/an/an/a



Macquarie University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CDK5/p25 using [gamma-32P] ATP after 30 mins by scintillation counting


J Med Chem 54: 2492-503 (2011)


Article DOI: 10.1021/jm200039m
BindingDB Entry DOI: 10.7270/Q2QV3NMT
More data for this
Ligand-Target Pair
Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase 1A


(RAT)
BDBM50393111
PNG
(CHEMBL2153261)
Show SMILES Nc1nc2c(nccc2[nH]1)-c1cccs1
Show InChI InChI=1S/C10H8N4S/c11-10-13-6-3-4-12-9(8(6)14-10)7-2-1-5-15-7/h1-5H,(H3,11,13,14)
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n/an/a 8.00E+4n/an/an/an/an/an/a



Macquarie University

Curated by ChEMBL


Assay Description
Inhibition of rat recombinant GST-fused DYRK1A expressed in Escherichia coli using [gamma-32P] ATP after 30 mins by scintillation counting


J Med Chem 54: 2492-503 (2011)


Article DOI: 10.1021/jm200039m
BindingDB Entry DOI: 10.7270/Q2QV3NMT
More data for this
Ligand-Target Pair
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