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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 494.6
BDBM50362091
Wt: 459.5
BDBM50362092

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

Found 34 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
Collagenase


(Homo sapiens (human))
BDBM50362091
PNG
(CHEMBL1940315)
Show SMILES O[C@]1(CN2CCC1CC2)C#Cc1ccc(Oc2ccc(cc2)C(=O)NC2CCCS(=O)(=O)C2)cc1
Show InChI InChI=1S/C27H30N2O5S/c30-26(28-23-2-1-17-35(32,33)18-23)21-5-9-25(10-6-21)34-24-7-3-20(4-8-24)11-14-27(31)19-29-15-12-22(27)13-16-29/h3-10,22-23,31H,1-2,12-13,15-19H2,(H,28,30)/t23?,27-/m0/s1
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n/an/a 40n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MMP13 using Mca-Pro-cyclohexyl-Ala-Gly-Nva-His-Ala- Dap(Dnp)-NH2 as substrate by fluorometric analysis


Bioorg Med Chem Lett 22: 271-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.11.034
BindingDB Entry DOI: 10.7270/Q20R9PTN
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (human))
BDBM50362091
PNG
(CHEMBL1940315)
Show SMILES O[C@]1(CN2CCC1CC2)C#Cc1ccc(Oc2ccc(cc2)C(=O)NC2CCCS(=O)(=O)C2)cc1
Show InChI InChI=1S/C27H30N2O5S/c30-26(28-23-2-1-17-35(32,33)18-23)21-5-9-25(10-6-21)34-24-7-3-20(4-8-24)11-14-27(31)19-29-15-12-22(27)13-16-29/h3-10,22-23,31H,1-2,12-13,15-19H2,(H,28,30)/t23?,27-/m0/s1
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n/an/a 40n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MMP13 using Mca-Pro-cyclohexyl-Ala-Gly-Nva-His-Ala- Dap(Dnp)-NH2 as substrate by fluorometric analysis


Bioorg Med Chem Lett 22: 271-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.11.034
BindingDB Entry DOI: 10.7270/Q20R9PTN
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (human))
BDBM50362092
PNG
(CHEMBL1940308)
Show SMILES CN1CCC(CC1)NC(=O)c1ccc(Oc2ccc(cc2)C#C[C@]2(O)CN3CCC2CC3)cc1
Show InChI InChI=1S/C28H33N3O3/c1-30-16-13-24(14-17-30)29-27(32)22-4-8-26(9-5-22)34-25-6-2-21(3-7-25)10-15-28(33)20-31-18-11-23(28)12-19-31/h2-9,23-24,33H,11-14,16-20H2,1H3,(H,29,32)/t28-/m0/s1
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n/an/a 79n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MMP13 using Mca-Pro-cyclohexyl-Ala-Gly-Nva-His-Ala- Dap(Dnp)-NH2 as substrate by fluorometric analysis


Bioorg Med Chem Lett 22: 271-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.11.034
BindingDB Entry DOI: 10.7270/Q20R9PTN
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (human))
BDBM50362092
PNG
(CHEMBL1940308)
Show SMILES CN1CCC(CC1)NC(=O)c1ccc(Oc2ccc(cc2)C#C[C@]2(O)CN3CCC2CC3)cc1
Show InChI InChI=1S/C28H33N3O3/c1-30-16-13-24(14-17-30)29-27(32)22-4-8-26(9-5-22)34-25-6-2-21(3-7-25)10-15-28(33)20-31-18-11-23(28)12-19-31/h2-9,23-24,33H,11-14,16-20H2,1H3,(H,29,32)/t28-/m0/s1
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n/an/a 79n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MMP13 using Mca-Pro-cyclohexyl-Ala-Gly-Nva-His-Ala- Dap(Dnp)-NH2 as substrate by fluorometric analysis


Bioorg Med Chem Lett 22: 271-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.11.034
BindingDB Entry DOI: 10.7270/Q20R9PTN
More data for this
Ligand-Target Pair
Collagenase


(homo sapiens (human))
BDBM50362091
PNG
(CHEMBL1940315)
Show SMILES O[C@]1(CN2CCC1CC2)C#Cc1ccc(Oc2ccc(cc2)C(=O)NC2CCCS(=O)(=O)C2)cc1
Show InChI InChI=1S/C27H30N2O5S/c30-26(28-23-2-1-17-35(32,33)18-23)21-5-9-25(10-6-21)34-24-7-3-20(4-8-24)11-14-27(31)19-29-15-12-22(27)13-16-29/h3-10,22-23,31H,1-2,12-13,15-19H2,(H,28,30)/t23?,27-/m0/s1
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n/an/a 5.01E+3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of MMP2 using Mca-Pro-cyclohexyl-Ala-Gly-Nva-His-Ala- Dap(Dnp)-NH2 as substrate by fluorometric analysis


Bioorg Med Chem Lett 22: 271-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.11.034
BindingDB Entry DOI: 10.7270/Q20R9PTN
More data for this
Ligand-Target Pair
Collagenase


(homo sapiens (human))
BDBM50362091
PNG
(CHEMBL1940315)
Show SMILES O[C@]1(CN2CCC1CC2)C#Cc1ccc(Oc2ccc(cc2)C(=O)NC2CCCS(=O)(=O)C2)cc1
Show InChI InChI=1S/C27H30N2O5S/c30-26(28-23-2-1-17-35(32,33)18-23)21-5-9-25(10-6-21)34-24-7-3-20(4-8-24)11-14-27(31)19-29-15-12-22(27)13-16-29/h3-10,22-23,31H,1-2,12-13,15-19H2,(H,28,30)/t23?,27-/m0/s1
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n/an/a 5.01E+3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of MMP2 using Mca-Pro-cyclohexyl-Ala-Gly-Nva-His-Ala- Dap(Dnp)-NH2 as substrate by fluorometric analysis


Bioorg Med Chem Lett 22: 271-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.11.034
BindingDB Entry DOI: 10.7270/Q20R9PTN
More data for this
Ligand-Target Pair
Matrix metalloproteinase-12 (MMP12)


(Homo sapiens (Human))
BDBM50362092
PNG
(CHEMBL1940308)
Show SMILES CN1CCC(CC1)NC(=O)c1ccc(Oc2ccc(cc2)C#C[C@]2(O)CN3CCC2CC3)cc1
Show InChI InChI=1S/C28H33N3O3/c1-30-16-13-24(14-17-30)29-27(32)22-4-8-26(9-5-22)34-25-6-2-21(3-7-25)10-15-28(33)20-31-18-11-23(28)12-19-31/h2-9,23-24,33H,11-14,16-20H2,1H3,(H,29,32)/t28-/m0/s1
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n/an/a 7.94E+3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of MMP12 using Mca-Pro-cyclohexyl-Ala-Gly-Nva-His-Ala- Dap(Dnp)-NH2 as substrate by fluorometric analysis


Bioorg Med Chem Lett 22: 271-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.11.034
BindingDB Entry DOI: 10.7270/Q20R9PTN
More data for this
Ligand-Target Pair
Collagenase


(homo sapiens (human))
BDBM50362092
PNG
(CHEMBL1940308)
Show SMILES CN1CCC(CC1)NC(=O)c1ccc(Oc2ccc(cc2)C#C[C@]2(O)CN3CCC2CC3)cc1
Show InChI InChI=1S/C28H33N3O3/c1-30-16-13-24(14-17-30)29-27(32)22-4-8-26(9-5-22)34-25-6-2-21(3-7-25)10-15-28(33)20-31-18-11-23(28)12-19-31/h2-9,23-24,33H,11-14,16-20H2,1H3,(H,29,32)/t28-/m0/s1
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n/an/a 7.94E+3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of MMP2 using Mca-Pro-cyclohexyl-Ala-Gly-Nva-His-Ala- Dap(Dnp)-NH2 as substrate by fluorometric analysis


Bioorg Med Chem Lett 22: 271-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.11.034
BindingDB Entry DOI: 10.7270/Q20R9PTN
More data for this
Ligand-Target Pair
Collagenase


(homo sapiens (human))
BDBM50362092
PNG
(CHEMBL1940308)
Show SMILES CN1CCC(CC1)NC(=O)c1ccc(Oc2ccc(cc2)C#C[C@]2(O)CN3CCC2CC3)cc1
Show InChI InChI=1S/C28H33N3O3/c1-30-16-13-24(14-17-30)29-27(32)22-4-8-26(9-5-22)34-25-6-2-21(3-7-25)10-15-28(33)20-31-18-11-23(28)12-19-31/h2-9,23-24,33H,11-14,16-20H2,1H3,(H,29,32)/t28-/m0/s1
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n/an/a 7.94E+3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of MMP2 using Mca-Pro-cyclohexyl-Ala-Gly-Nva-His-Ala- Dap(Dnp)-NH2 as substrate by fluorometric analysis


Bioorg Med Chem Lett 22: 271-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.11.034
BindingDB Entry DOI: 10.7270/Q20R9PTN
More data for this
Ligand-Target Pair
Matrix metalloproteinase-12 (MMP12)


(Homo sapiens (Human))
BDBM50362092
PNG
(CHEMBL1940308)
Show SMILES CN1CCC(CC1)NC(=O)c1ccc(Oc2ccc(cc2)C#C[C@]2(O)CN3CCC2CC3)cc1
Show InChI InChI=1S/C28H33N3O3/c1-30-16-13-24(14-17-30)29-27(32)22-4-8-26(9-5-22)34-25-6-2-21(3-7-25)10-15-28(33)20-31-18-11-23(28)12-19-31/h2-9,23-24,33H,11-14,16-20H2,1H3,(H,29,32)/t28-/m0/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of MMP12 using Mca-Pro-cyclohexyl-Ala-Gly-Nva-His-Ala- Dap(Dnp)-NH2 as substrate by fluorometric analysis


Bioorg Med Chem Lett 22: 271-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.11.034
BindingDB Entry DOI: 10.7270/Q20R9PTN
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM50362092
PNG
(CHEMBL1940308)
Show SMILES CN1CCC(CC1)NC(=O)c1ccc(Oc2ccc(cc2)C#C[C@]2(O)CN3CCC2CC3)cc1
Show InChI InChI=1S/C28H33N3O3/c1-30-16-13-24(14-17-30)29-27(32)22-4-8-26(9-5-22)34-25-6-2-21(3-7-25)10-15-28(33)20-31-18-11-23(28)12-19-31/h2-9,23-24,33H,11-14,16-20H2,1H3,(H,29,32)/t28-/m0/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9


Bioorg Med Chem Lett 22: 271-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.11.034
BindingDB Entry DOI: 10.7270/Q20R9PTN
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (human))
BDBM50362091
PNG
(CHEMBL1940315)
Show SMILES O[C@]1(CN2CCC1CC2)C#Cc1ccc(Oc2ccc(cc2)C(=O)NC2CCCS(=O)(=O)C2)cc1
Show InChI InChI=1S/C27H30N2O5S/c30-26(28-23-2-1-17-35(32,33)18-23)21-5-9-25(10-6-21)34-24-7-3-20(4-8-24)11-14-27(31)19-29-15-12-22(27)13-16-29/h3-10,22-23,31H,1-2,12-13,15-19H2,(H,28,30)/t23?,27-/m0/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19


Bioorg Med Chem Lett 22: 271-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.11.034
BindingDB Entry DOI: 10.7270/Q20R9PTN
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (human))
BDBM50362092
PNG
(CHEMBL1940308)
Show SMILES CN1CCC(CC1)NC(=O)c1ccc(Oc2ccc(cc2)C#C[C@]2(O)CN3CCC2CC3)cc1
Show InChI InChI=1S/C28H33N3O3/c1-30-16-13-24(14-17-30)29-27(32)22-4-8-26(9-5-22)34-25-6-2-21(3-7-25)10-15-28(33)20-31-18-11-23(28)12-19-31/h2-9,23-24,33H,11-14,16-20H2,1H3,(H,29,32)/t28-/m0/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19


Bioorg Med Chem Lett 22: 271-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.11.034
BindingDB Entry DOI: 10.7270/Q20R9PTN
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50362091
PNG
(CHEMBL1940315)
Show SMILES O[C@]1(CN2CCC1CC2)C#Cc1ccc(Oc2ccc(cc2)C(=O)NC2CCCS(=O)(=O)C2)cc1
Show InChI InChI=1S/C27H30N2O5S/c30-26(28-23-2-1-17-35(32,33)18-23)21-5-9-25(10-6-21)34-24-7-3-20(4-8-24)11-14-27(31)19-29-15-12-22(27)13-16-29/h3-10,22-23,31H,1-2,12-13,15-19H2,(H,28,30)/t23?,27-/m0/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of MMP9 using Mca-Pro-cyclohexyl-Ala-Gly-Nva-His-Ala- Dap(Dnp)-NH2 as substrate by fluorometric analysis


Bioorg Med Chem Lett 22: 271-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.11.034
BindingDB Entry DOI: 10.7270/Q20R9PTN
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50362092
PNG
(CHEMBL1940308)
Show SMILES CN1CCC(CC1)NC(=O)c1ccc(Oc2ccc(cc2)C#C[C@]2(O)CN3CCC2CC3)cc1
Show InChI InChI=1S/C28H33N3O3/c1-30-16-13-24(14-17-30)29-27(32)22-4-8-26(9-5-22)34-25-6-2-21(3-7-25)10-15-28(33)20-31-18-11-23(28)12-19-31/h2-9,23-24,33H,11-14,16-20H2,1H3,(H,29,32)/t28-/m0/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of MMP9 using Mca-Pro-cyclohexyl-Ala-Gly-Nva-His-Ala- Dap(Dnp)-NH2 as substrate by fluorometric analysis


Bioorg Med Chem Lett 22: 271-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.11.034
BindingDB Entry DOI: 10.7270/Q20R9PTN
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (human))
BDBM50362091
PNG
(CHEMBL1940315)
Show SMILES O[C@]1(CN2CCC1CC2)C#Cc1ccc(Oc2ccc(cc2)C(=O)NC2CCCS(=O)(=O)C2)cc1
Show InChI InChI=1S/C27H30N2O5S/c30-26(28-23-2-1-17-35(32,33)18-23)21-5-9-25(10-6-21)34-24-7-3-20(4-8-24)11-14-27(31)19-29-15-12-22(27)13-16-29/h3-10,22-23,31H,1-2,12-13,15-19H2,(H,28,30)/t23?,27-/m0/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of MMP3 using Mca-Pro-cyclohexyl-Ala-Gly-Nva-His-Ala- Dap(Dnp)-NH2 as substrate by fluorometric analysis


Bioorg Med Chem Lett 22: 271-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.11.034
BindingDB Entry DOI: 10.7270/Q20R9PTN
More data for this
Ligand-Target Pair
Matrix metalloproteinase-19


(Homo sapiens)
BDBM50362092
PNG
(CHEMBL1940308)
Show SMILES CN1CCC(CC1)NC(=O)c1ccc(Oc2ccc(cc2)C#C[C@]2(O)CN3CCC2CC3)cc1
Show InChI InChI=1S/C28H33N3O3/c1-30-16-13-24(14-17-30)29-27(32)22-4-8-26(9-5-22)34-25-6-2-21(3-7-25)10-15-28(33)20-31-18-11-23(28)12-19-31/h2-9,23-24,33H,11-14,16-20H2,1H3,(H,29,32)/t28-/m0/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of MMP19 using Mca-Pro-cyclohexyl-Ala-Gly-Nva-His-Ala- Dap(Dnp)-NH2 as substrate by fluorometric analysis


Bioorg Med Chem Lett 22: 271-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.11.034
BindingDB Entry DOI: 10.7270/Q20R9PTN
More data for this
Ligand-Target Pair
Matrix metalloproteinase-19


(Homo sapiens)
BDBM50362091
PNG
(CHEMBL1940315)
Show SMILES O[C@]1(CN2CCC1CC2)C#Cc1ccc(Oc2ccc(cc2)C(=O)NC2CCCS(=O)(=O)C2)cc1
Show InChI InChI=1S/C27H30N2O5S/c30-26(28-23-2-1-17-35(32,33)18-23)21-5-9-25(10-6-21)34-24-7-3-20(4-8-24)11-14-27(31)19-29-15-12-22(27)13-16-29/h3-10,22-23,31H,1-2,12-13,15-19H2,(H,28,30)/t23?,27-/m0/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of MMP19 using Mca-Pro-cyclohexyl-Ala-Gly-Nva-His-Ala- Dap(Dnp)-NH2 as substrate by fluorometric analysis


Bioorg Med Chem Lett 22: 271-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.11.034
BindingDB Entry DOI: 10.7270/Q20R9PTN
More data for this
Ligand-Target Pair
Matrix metalloproteinase-12 (MMP12)


(Homo sapiens (Human))
BDBM50362091
PNG
(CHEMBL1940315)
Show SMILES O[C@]1(CN2CCC1CC2)C#Cc1ccc(Oc2ccc(cc2)C(=O)NC2CCCS(=O)(=O)C2)cc1
Show InChI InChI=1S/C27H30N2O5S/c30-26(28-23-2-1-17-35(32,33)18-23)21-5-9-25(10-6-21)34-24-7-3-20(4-8-24)11-14-27(31)19-29-15-12-22(27)13-16-29/h3-10,22-23,31H,1-2,12-13,15-19H2,(H,28,30)/t23?,27-/m0/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of MMP12 using Mca-Pro-cyclohexyl-Ala-Gly-Nva-His-Ala- Dap(Dnp)-NH2 as substrate by fluorometric analysis


Bioorg Med Chem Lett 22: 271-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.11.034
BindingDB Entry DOI: 10.7270/Q20R9PTN
More data for this
Ligand-Target Pair
Matrix metalloproteinase-1 (MMP1)


(homo sapiens (human))
BDBM50362091
PNG
(CHEMBL1940315)
Show SMILES O[C@]1(CN2CCC1CC2)C#Cc1ccc(Oc2ccc(cc2)C(=O)NC2CCCS(=O)(=O)C2)cc1
Show InChI InChI=1S/C27H30N2O5S/c30-26(28-23-2-1-17-35(32,33)18-23)21-5-9-25(10-6-21)34-24-7-3-20(4-8-24)11-14-27(31)19-29-15-12-22(27)13-16-29/h3-10,22-23,31H,1-2,12-13,15-19H2,(H,28,30)/t23?,27-/m0/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of MMP1 using Mca-Pro-cyclohexyl-Ala-Gly-Nva-His-Ala- Dap(Dnp)-NH2 as substrate by fluorometric analysis


Bioorg Med Chem Lett 22: 271-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.11.034
BindingDB Entry DOI: 10.7270/Q20R9PTN
More data for this
Ligand-Target Pair
Matrix metalloproteinase-1 (MMP1)


(homo sapiens (human))
BDBM50362092
PNG
(CHEMBL1940308)
Show SMILES CN1CCC(CC1)NC(=O)c1ccc(Oc2ccc(cc2)C#C[C@]2(O)CN3CCC2CC3)cc1
Show InChI InChI=1S/C28H33N3O3/c1-30-16-13-24(14-17-30)29-27(32)22-4-8-26(9-5-22)34-25-6-2-21(3-7-25)10-15-28(33)20-31-18-11-23(28)12-19-31/h2-9,23-24,33H,11-14,16-20H2,1H3,(H,29,32)/t28-/m0/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of MMP1 using Mca-Pro-cyclohexyl-Ala-Gly-Nva-His-Ala- Dap(Dnp)-NH2 as substrate by fluorometric analysis


Bioorg Med Chem Lett 22: 271-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.11.034
BindingDB Entry DOI: 10.7270/Q20R9PTN
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM50362091
PNG
(CHEMBL1940315)
Show SMILES O[C@]1(CN2CCC1CC2)C#Cc1ccc(Oc2ccc(cc2)C(=O)NC2CCCS(=O)(=O)C2)cc1
Show InChI InChI=1S/C27H30N2O5S/c30-26(28-23-2-1-17-35(32,33)18-23)21-5-9-25(10-6-21)34-24-7-3-20(4-8-24)11-14-27(31)19-29-15-12-22(27)13-16-29/h3-10,22-23,31H,1-2,12-13,15-19H2,(H,28,30)/t23?,27-/m0/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9


Bioorg Med Chem Lett 22: 271-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.11.034
BindingDB Entry DOI: 10.7270/Q20R9PTN
More data for this
Ligand-Target Pair
Matrix metalloproteinase-12 (MMP12)


(Homo sapiens (Human))
BDBM50362091
PNG
(CHEMBL1940315)
Show SMILES O[C@]1(CN2CCC1CC2)C#Cc1ccc(Oc2ccc(cc2)C(=O)NC2CCCS(=O)(=O)C2)cc1
Show InChI InChI=1S/C27H30N2O5S/c30-26(28-23-2-1-17-35(32,33)18-23)21-5-9-25(10-6-21)34-24-7-3-20(4-8-24)11-14-27(31)19-29-15-12-22(27)13-16-29/h3-10,22-23,31H,1-2,12-13,15-19H2,(H,28,30)/t23?,27-/m0/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of MMP12 using Mca-Pro-cyclohexyl-Ala-Gly-Nva-His-Ala- Dap(Dnp)-NH2 as substrate by fluorometric analysis


Bioorg Med Chem Lett 22: 271-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.11.034
BindingDB Entry DOI: 10.7270/Q20R9PTN
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (human))
BDBM50362092
PNG
(CHEMBL1940308)
Show SMILES CN1CCC(CC1)NC(=O)c1ccc(Oc2ccc(cc2)C#C[C@]2(O)CN3CCC2CC3)cc1
Show InChI InChI=1S/C28H33N3O3/c1-30-16-13-24(14-17-30)29-27(32)22-4-8-26(9-5-22)34-25-6-2-21(3-7-25)10-15-28(33)20-31-18-11-23(28)12-19-31/h2-9,23-24,33H,11-14,16-20H2,1H3,(H,29,32)/t28-/m0/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2


Bioorg Med Chem Lett 22: 271-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.11.034
BindingDB Entry DOI: 10.7270/Q20R9PTN
More data for this
Ligand-Target Pair
Matrix metalloproteinase-14 (MMP14)


(Homo sapiens (Human))
BDBM50362092
PNG
(CHEMBL1940308)
Show SMILES CN1CCC(CC1)NC(=O)c1ccc(Oc2ccc(cc2)C#C[C@]2(O)CN3CCC2CC3)cc1
Show InChI InChI=1S/C28H33N3O3/c1-30-16-13-24(14-17-30)29-27(32)22-4-8-26(9-5-22)34-25-6-2-21(3-7-25)10-15-28(33)20-31-18-11-23(28)12-19-31/h2-9,23-24,33H,11-14,16-20H2,1H3,(H,29,32)/t28-/m0/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of MMP14 using Mca-Pro-cyclohexyl-Ala-Gly-Nva-His-Ala- Dap(Dnp)-NH2 as substrate by fluorometric analysis


Bioorg Med Chem Lett 22: 271-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.11.034
BindingDB Entry DOI: 10.7270/Q20R9PTN
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (human))
BDBM50362091
PNG
(CHEMBL1940315)
Show SMILES O[C@]1(CN2CCC1CC2)C#Cc1ccc(Oc2ccc(cc2)C(=O)NC2CCCS(=O)(=O)C2)cc1
Show InChI InChI=1S/C27H30N2O5S/c30-26(28-23-2-1-17-35(32,33)18-23)21-5-9-25(10-6-21)34-24-7-3-20(4-8-24)11-14-27(31)19-29-15-12-22(27)13-16-29/h3-10,22-23,31H,1-2,12-13,15-19H2,(H,28,30)/t23?,27-/m0/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2


Bioorg Med Chem Lett 22: 271-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.11.034
BindingDB Entry DOI: 10.7270/Q20R9PTN
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50362092
PNG
(CHEMBL1940308)
Show SMILES CN1CCC(CC1)NC(=O)c1ccc(Oc2ccc(cc2)C#C[C@]2(O)CN3CCC2CC3)cc1
Show InChI InChI=1S/C28H33N3O3/c1-30-16-13-24(14-17-30)29-27(32)22-4-8-26(9-5-22)34-25-6-2-21(3-7-25)10-15-28(33)20-31-18-11-23(28)12-19-31/h2-9,23-24,33H,11-14,16-20H2,1H3,(H,29,32)/t28-/m0/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4


Bioorg Med Chem Lett 22: 271-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.11.034
BindingDB Entry DOI: 10.7270/Q20R9PTN
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50362091
PNG
(CHEMBL1940315)
Show SMILES O[C@]1(CN2CCC1CC2)C#Cc1ccc(Oc2ccc(cc2)C(=O)NC2CCCS(=O)(=O)C2)cc1
Show InChI InChI=1S/C27H30N2O5S/c30-26(28-23-2-1-17-35(32,33)18-23)21-5-9-25(10-6-21)34-24-7-3-20(4-8-24)11-14-27(31)19-29-15-12-22(27)13-16-29/h3-10,22-23,31H,1-2,12-13,15-19H2,(H,28,30)/t23?,27-/m0/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4


Bioorg Med Chem Lett 22: 271-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.11.034
BindingDB Entry DOI: 10.7270/Q20R9PTN
More data for this
Ligand-Target Pair
Matrix metalloproteinase-14 (MMP14)


(Homo sapiens (Human))
BDBM50362091
PNG
(CHEMBL1940315)
Show SMILES O[C@]1(CN2CCC1CC2)C#Cc1ccc(Oc2ccc(cc2)C(=O)NC2CCCS(=O)(=O)C2)cc1
Show InChI InChI=1S/C27H30N2O5S/c30-26(28-23-2-1-17-35(32,33)18-23)21-5-9-25(10-6-21)34-24-7-3-20(4-8-24)11-14-27(31)19-29-15-12-22(27)13-16-29/h3-10,22-23,31H,1-2,12-13,15-19H2,(H,28,30)/t23?,27-/m0/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of MMP14 using Mca-Pro-cyclohexyl-Ala-Gly-Nva-His-Ala- Dap(Dnp)-NH2 as substrate by fluorometric analysis


Bioorg Med Chem Lett 22: 271-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.11.034
BindingDB Entry DOI: 10.7270/Q20R9PTN
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (human))
BDBM50362092
PNG
(CHEMBL1940308)
Show SMILES CN1CCC(CC1)NC(=O)c1ccc(Oc2ccc(cc2)C#C[C@]2(O)CN3CCC2CC3)cc1
Show InChI InChI=1S/C28H33N3O3/c1-30-16-13-24(14-17-30)29-27(32)22-4-8-26(9-5-22)34-25-6-2-21(3-7-25)10-15-28(33)20-31-18-11-23(28)12-19-31/h2-9,23-24,33H,11-14,16-20H2,1H3,(H,29,32)/t28-/m0/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of MMP3 using Mca-Pro-cyclohexyl-Ala-Gly-Nva-His-Ala- Dap(Dnp)-NH2 as substrate by fluorometric analysis


Bioorg Med Chem Lett 22: 271-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.11.034
BindingDB Entry DOI: 10.7270/Q20R9PTN
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50362092
PNG
(CHEMBL1940308)
Show SMILES CN1CCC(CC1)NC(=O)c1ccc(Oc2ccc(cc2)C#C[C@]2(O)CN3CCC2CC3)cc1
Show InChI InChI=1S/C28H33N3O3/c1-30-16-13-24(14-17-30)29-27(32)22-4-8-26(9-5-22)34-25-6-2-21(3-7-25)10-15-28(33)20-31-18-11-23(28)12-19-31/h2-9,23-24,33H,11-14,16-20H2,1H3,(H,29,32)/t28-/m0/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6


Bioorg Med Chem Lett 22: 271-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.11.034
BindingDB Entry DOI: 10.7270/Q20R9PTN
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50362091
PNG
(CHEMBL1940315)
Show SMILES O[C@]1(CN2CCC1CC2)C#Cc1ccc(Oc2ccc(cc2)C(=O)NC2CCCS(=O)(=O)C2)cc1
Show InChI InChI=1S/C27H30N2O5S/c30-26(28-23-2-1-17-35(32,33)18-23)21-5-9-25(10-6-21)34-24-7-3-20(4-8-24)11-14-27(31)19-29-15-12-22(27)13-16-29/h3-10,22-23,31H,1-2,12-13,15-19H2,(H,28,30)/t23?,27-/m0/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6


Bioorg Med Chem Lett 22: 271-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.11.034
BindingDB Entry DOI: 10.7270/Q20R9PTN
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50362092
PNG
(CHEMBL1940308)
Show SMILES CN1CCC(CC1)NC(=O)c1ccc(Oc2ccc(cc2)C#C[C@]2(O)CN3CCC2CC3)cc1
Show InChI InChI=1S/C28H33N3O3/c1-30-16-13-24(14-17-30)29-27(32)22-4-8-26(9-5-22)34-25-6-2-21(3-7-25)10-15-28(33)20-31-18-11-23(28)12-19-31/h2-9,23-24,33H,11-14,16-20H2,1H3,(H,29,32)/t28-/m0/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human ERG


Bioorg Med Chem Lett 22: 271-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.11.034
BindingDB Entry DOI: 10.7270/Q20R9PTN
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50362091
PNG
(CHEMBL1940315)
Show SMILES O[C@]1(CN2CCC1CC2)C#Cc1ccc(Oc2ccc(cc2)C(=O)NC2CCCS(=O)(=O)C2)cc1
Show InChI InChI=1S/C27H30N2O5S/c30-26(28-23-2-1-17-35(32,33)18-23)21-5-9-25(10-6-21)34-24-7-3-20(4-8-24)11-14-27(31)19-29-15-12-22(27)13-16-29/h3-10,22-23,31H,1-2,12-13,15-19H2,(H,28,30)/t23?,27-/m0/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human ERG


Bioorg Med Chem Lett 22: 271-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.11.034
BindingDB Entry DOI: 10.7270/Q20R9PTN
More data for this
Ligand-Target Pair