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Compile Data Set for Download or QSAR

Found 138 hits with Last Name = 'lehr' and Initial = 'a'   
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
Antrax lethal toxin


(Bacillus anthracis)
BDBM50379543
PNG
(CHEMBL2012752)
Show SMILES CC[C@@H](NCCCC[C@@H](Cc1cc(C)c(F)c(C)c1)C(=O)NO)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C24H32F2N2O2/c1-4-22(19-8-10-21(25)11-9-19)27-12-6-5-7-20(24(29)28-30)15-18-13-16(2)23(26)17(3)14-18/h8-11,13-14,20,22,27,30H,4-7,12,15H2,1-3H3,(H,28,29)/t20-,22+/m0/s1
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0.0400n/an/an/an/an/an/an/an/a



PanThera Biopharma, LLC

Curated by ChEMBL


Assay Description
Inhibition of N-terminal 6-histine tagged Bacillus anthracis LF 263-C terminal catalytic domain using MCA-KKVYPYPME-Dap(Dnp)-NH2 as substrate after 4...


Bioorg Med Chem Lett 22: 2242-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.095
BindingDB Entry DOI: 10.7270/Q2MC912Q
More data for this
Ligand-Target Pair
Antrax lethal toxin


(Bacillus anthracis)
BDBM50379542
PNG
(CHEMBL2012753)
Show SMILES CC[C@H](NCCCC[C@@H](Cc1cc(C)c(F)c(C)c1)C(=O)NO)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C24H32F2N2O2/c1-4-22(19-8-10-21(25)11-9-19)27-12-6-5-7-20(24(29)28-30)15-18-13-16(2)23(26)17(3)14-18/h8-11,13-14,20,22,27,30H,4-7,12,15H2,1-3H3,(H,28,29)/t20-,22-/m0/s1
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0.110n/an/an/an/an/an/an/an/a



PanThera Biopharma, LLC

Curated by ChEMBL


Assay Description
Inhibition of N-terminal 6-histine tagged Bacillus anthracis LF 263-C terminal catalytic domain using MCA-KKVYPYPME-Dap(Dnp)-NH2 as substrate after 4...


Bioorg Med Chem Lett 22: 2242-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.095
BindingDB Entry DOI: 10.7270/Q2MC912Q
More data for this
Ligand-Target Pair
Antrax lethal toxin


(Bacillus anthracis)
BDBM50340754
PNG
((S)-2-(4-fluoro-3,5-dimethylbenzyl)-6-(4-fluoroben...)
Show SMILES Cc1cc(C[C@H](CCCCNCc2ccc(F)cc2)C(=O)NO)cc(C)c1F |r|
Show InChI InChI=1S/C22H28F2N2O2/c1-15-11-18(12-16(2)21(15)24)13-19(22(27)26-28)5-3-4-10-25-14-17-6-8-20(23)9-7-17/h6-9,11-12,19,25,28H,3-5,10,13-14H2,1-2H3,(H,26,27)/t19-/m0/s1
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0.130n/an/an/an/an/an/an/an/a



PanThera Biopharma, LLC

Curated by ChEMBL


Assay Description
Inhibition of N-terminal 6-histine tagged Bacillus anthracis LF 263-C terminal catalytic domain using MCA-KKVYPYPME-Dap(Dnp)-NH2 as substrate after 4...


Bioorg Med Chem Lett 22: 2242-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.095
BindingDB Entry DOI: 10.7270/Q2MC912Q
More data for this
Ligand-Target Pair
Antrax lethal toxin


(Bacillus anthracis)
BDBM50379536
PNG
(CHEMBL2012836)
Show SMILES CCC(NCCCC[C@@H](Nc1cc(C)c(F)c(C)c1)C(=O)NO)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C23H31F2N3O2/c1-4-20(17-8-10-18(24)11-9-17)26-12-6-5-7-21(23(29)28-30)27-19-13-15(2)22(25)16(3)14-19/h8-11,13-14,20-21,26-27,30H,4-7,12H2,1-3H3,(H,28,29)/t20?,21-/m1/s1
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0.170n/an/an/an/an/an/an/an/a



PanThera Biopharma, LLC

Curated by ChEMBL


Assay Description
Inhibition of N-terminal 6-histine tagged Bacillus anthracis LF 263-C terminal catalytic domain using MCA-KKVYPYPME-Dap(Dnp)-NH2 as substrate after 4...


Bioorg Med Chem Lett 22: 2242-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.095
BindingDB Entry DOI: 10.7270/Q2MC912Q
More data for this
Ligand-Target Pair
Antrax lethal toxin


(Bacillus anthracis)
BDBM50379541
PNG
(CHEMBL2012832)
Show SMILES CC(C)C[C@@H](NCCCC[C@@H](Cc1cc(C)c(F)c(C)c1)C(=O)NO)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C26H36F2N2O2/c1-17(2)13-24(21-8-10-23(27)11-9-21)29-12-6-5-7-22(26(31)30-32)16-20-14-18(3)25(28)19(4)15-20/h8-11,14-15,17,22,24,29,32H,5-7,12-13,16H2,1-4H3,(H,30,31)/t22-,24+/m0/s1
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0.230n/an/an/an/an/an/an/an/a



PanThera Biopharma, LLC

Curated by ChEMBL


Assay Description
Inhibition of N-terminal 6-histine tagged Bacillus anthracis LF 263-C terminal catalytic domain using MCA-KKVYPYPME-Dap(Dnp)-NH2 as substrate after 4...


Bioorg Med Chem Lett 22: 2242-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.095
BindingDB Entry DOI: 10.7270/Q2MC912Q
More data for this
Ligand-Target Pair
Antrax lethal toxin


(Bacillus anthracis)
BDBM50329265
PNG
((R)-2-(4-fluoro-3,5-dimethylphenylamino)-6-(4-fluo...)
Show SMILES Cc1cc(N[C@H](CCCCNCc2ccc(F)cc2)C(=O)NO)cc(C)c1F |r|
Show InChI InChI=1S/C21H27F2N3O2/c1-14-11-18(12-15(2)20(14)23)25-19(21(27)26-28)5-3-4-10-24-13-16-6-8-17(22)9-7-16/h6-9,11-12,19,24-25,28H,3-5,10,13H2,1-2H3,(H,26,27)/t19-/m1/s1
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0.240n/an/an/an/an/an/an/an/a



PanThera Biopharma, LLC

Curated by ChEMBL


Assay Description
Inhibition of N-terminal 6-histine tagged Bacillus anthracis LF 263-C terminal catalytic domain using MCA-KKVYPYPME-Dap(Dnp)-NH2 as substrate after 4...


Bioorg Med Chem Lett 22: 2242-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.095
BindingDB Entry DOI: 10.7270/Q2MC912Q
More data for this
Ligand-Target Pair
Antrax lethal toxin


(Bacillus anthracis)
BDBM50379533
PNG
(CHEMBL2012838)
Show SMILES CCC(NCCCC[C@@H](C[C@@H](OC)c1ccc(F)cc1)C(=O)NO)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C24H32F2N2O3/c1-3-22(17-7-11-20(25)12-8-17)27-15-5-4-6-19(24(29)28-30)16-23(31-2)18-9-13-21(26)14-10-18/h7-14,19,22-23,27,30H,3-6,15-16H2,1-2H3,(H,28,29)/t19-,22?,23+/m0/s1
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0.270n/an/an/an/an/an/an/an/a



PanThera Biopharma, LLC

Curated by ChEMBL


Assay Description
Inhibition of N-terminal 6-histine tagged Bacillus anthracis LF 263-C terminal catalytic domain using MCA-KKVYPYPME-Dap(Dnp)-NH2 as substrate after 4...


Bioorg Med Chem Lett 22: 2242-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.095
BindingDB Entry DOI: 10.7270/Q2MC912Q
More data for this
Ligand-Target Pair
Antrax lethal toxin


(Bacillus anthracis)
BDBM50379540
PNG
(CHEMBL2012750)
Show SMILES C[C@@H](NCCCC[C@@H](Cc1cc(C)c(F)c(C)c1)C(=O)NO)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C23H30F2N2O2/c1-15-12-18(13-16(2)22(15)25)14-20(23(28)27-29)6-4-5-11-26-17(3)19-7-9-21(24)10-8-19/h7-10,12-13,17,20,26,29H,4-6,11,14H2,1-3H3,(H,27,28)/t17-,20+/m1/s1
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0.300n/an/an/an/an/an/an/an/a



PanThera Biopharma, LLC

Curated by ChEMBL


Assay Description
Inhibition of N-terminal 6-histine tagged Bacillus anthracis LF 263-C terminal catalytic domain using MCA-KKVYPYPME-Dap(Dnp)-NH2 as substrate after 4...


Bioorg Med Chem Lett 22: 2242-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.095
BindingDB Entry DOI: 10.7270/Q2MC912Q
More data for this
Ligand-Target Pair
Antrax lethal toxin


(Bacillus anthracis)
BDBM50379535
PNG
(CHEMBL2010824)
Show SMILES CCC(NCCCC[C@@H](Cc1cc(C)c(F)c(C)c1)C(=O)NO)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C24H32F2N2O2/c1-4-22(19-8-10-21(25)11-9-19)27-12-6-5-7-20(24(29)28-30)15-18-13-16(2)23(26)17(3)14-18/h8-11,13-14,20,22,27,30H,4-7,12,15H2,1-3H3,(H,28,29)/t20-,22?/m0/s1
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0.310n/an/an/an/an/an/an/an/a



PanThera Biopharma, LLC

Curated by ChEMBL


Assay Description
Inhibition of N-terminal 6-histine tagged Bacillus anthracis LF 263-C terminal catalytic domain using MCA-KKVYPYPME-Dap(Dnp)-NH2 as substrate after 4...


Bioorg Med Chem Lett 22: 2242-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.095
BindingDB Entry DOI: 10.7270/Q2MC912Q
More data for this
Ligand-Target Pair
Antrax lethal toxin


(Bacillus anthracis)
BDBM50379544
PNG
(CHEMBL2012751)
Show SMILES C[C@H](NCCCC[C@@H](Cc1cc(C)c(F)c(C)c1)C(=O)NO)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C23H30F2N2O2/c1-15-12-18(13-16(2)22(15)25)14-20(23(28)27-29)6-4-5-11-26-17(3)19-7-9-21(24)10-8-19/h7-10,12-13,17,20,26,29H,4-6,11,14H2,1-3H3,(H,27,28)/t17-,20-/m0/s1
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0.490n/an/an/an/an/an/an/an/a



PanThera Biopharma, LLC

Curated by ChEMBL


Assay Description
Inhibition of N-terminal 6-histine tagged Bacillus anthracis LF 263-C terminal catalytic domain using MCA-KKVYPYPME-Dap(Dnp)-NH2 as substrate after 4...


Bioorg Med Chem Lett 22: 2242-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.095
BindingDB Entry DOI: 10.7270/Q2MC912Q
More data for this
Ligand-Target Pair
Antrax lethal toxin


(Bacillus anthracis)
BDBM50340758
PNG
((S)-6-(4-fluorobenzylamino)-2-((R)-2-(4-fluorophen...)
Show SMILES CO[C@H](C[C@H](CCCCNCc1ccc(F)cc1)C(=O)NO)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C22H28F2N2O3/c1-29-21(17-7-11-20(24)12-8-17)14-18(22(27)26-28)4-2-3-13-25-15-16-5-9-19(23)10-6-16/h5-12,18,21,25,28H,2-4,13-15H2,1H3,(H,26,27)/t18-,21+/m0/s1
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0.580n/an/an/an/an/an/an/an/a



PanThera Biopharma, LLC

Curated by ChEMBL


Assay Description
Inhibition of N-terminal 6-histine tagged Bacillus anthracis LF 263-C terminal catalytic domain using MCA-KKVYPYPME-Dap(Dnp)-NH2 as substrate after 4...


Bioorg Med Chem Lett 22: 2242-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.095
BindingDB Entry DOI: 10.7270/Q2MC912Q
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Antrax lethal toxin


(Bacillus anthracis)
BDBM50379539
PNG
(CHEMBL2012834)
Show SMILES Cc1cc(C[C@H](CCCCN[C@H](Cc2ccccc2)c2ccc(F)cc2)C(=O)NO)cc(C)c1F |r|
Show InChI InChI=1S/C29H34F2N2O2/c1-20-16-23(17-21(2)28(20)31)18-25(29(34)33-35)10-6-7-15-32-27(19-22-8-4-3-5-9-22)24-11-13-26(30)14-12-24/h3-5,8-9,11-14,16-17,25,27,32,35H,6-7,10,15,18-19H2,1-2H3,(H,33,34)/t25-,27+/m0/s1
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0.600n/an/an/an/an/an/an/an/a



PanThera Biopharma, LLC

Curated by ChEMBL


Assay Description
Inhibition of N-terminal 6-histine tagged Bacillus anthracis LF 263-C terminal catalytic domain using MCA-KKVYPYPME-Dap(Dnp)-NH2 as substrate after 4...


Bioorg Med Chem Lett 22: 2242-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.095
BindingDB Entry DOI: 10.7270/Q2MC912Q
More data for this
Ligand-Target Pair
Ecto-5'-nucleotidase (e5'NT)


(Rattus norvegicus (Rat))
BDBM50378656
PNG
(CHEMBL598619)
Show SMILES Nc1ncnc2n(cnc12)[C@H]1O[C@@H](COP(O)(=O)CP(O)(O)=O)[C@H](O)[C@@H]1O |r|
Show InChI InChI=1S/C11H17N5O9P2/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(25-11)1-24-27(22,23)4-26(19,20)21/h2-3,5,7-8,11,17-18H,1,4H2,(H,22,23)(H2,12,13,14)(H2,19,20,21)/t5-,7-,8-,11-/m0/s1
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0.870n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of rat ecto-5'-nucleotidase expressed in Sf9 cells by capillary electrophoresis method


J Med Chem 53: 2076-86 (2010)


Article DOI: 10.1021/jm901851t
BindingDB Entry DOI: 10.7270/Q2DZ097V
More data for this
Ligand-Target Pair
Ecto-5'-nucleotidase (e5'NT)


(Rattus norvegicus (Rat))
BDBM50368125
PNG
(ADENOSINE DIPHOSPHATE | ADP)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO[P@@](O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
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0.910n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of rat ecto-5'-nucleotidase expressed in Sf9 cells by capillary electrophoresis method


J Med Chem 53: 2076-86 (2010)


Article DOI: 10.1021/jm901851t
BindingDB Entry DOI: 10.7270/Q2DZ097V
More data for this
Ligand-Target Pair
Antrax lethal toxin


(Bacillus anthracis)
BDBM50379534
PNG
(CHEMBL2012837)
Show SMILES CCC(NCCCC[C@@H](Oc1cc(C)c(F)c(C)c1)C(=O)NO)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C23H30F2N2O3/c1-4-20(17-8-10-18(24)11-9-17)26-12-6-5-7-21(23(28)27-29)30-19-13-15(2)22(25)16(3)14-19/h8-11,13-14,20-21,26,29H,4-7,12H2,1-3H3,(H,27,28)/t20?,21-/m1/s1
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1n/an/an/an/an/an/an/an/a



PanThera Biopharma, LLC

Curated by ChEMBL


Assay Description
Inhibition of N-terminal 6-histine tagged Bacillus anthracis LF 263-C terminal catalytic domain using MCA-KKVYPYPME-Dap(Dnp)-NH2 as substrate after 4...


Bioorg Med Chem Lett 22: 2242-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.095
BindingDB Entry DOI: 10.7270/Q2MC912Q
More data for this
Ligand-Target Pair
Antrax lethal toxin


(Bacillus anthracis)
BDBM50340768
PNG
((R)-2-(4-fluoro-3,5-dimethylphenoxy)-6-(4-fluorobe...)
Show SMILES Cc1cc(O[C@H](CCCCNCc2ccc(F)cc2)C(=O)NO)cc(C)c1F |r|
Show InChI InChI=1S/C21H26F2N2O3/c1-14-11-18(12-15(2)20(14)23)28-19(21(26)25-27)5-3-4-10-24-13-16-6-8-17(22)9-7-16/h6-9,11-12,19,24,27H,3-5,10,13H2,1-2H3,(H,25,26)/t19-/m1/s1
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1.20n/an/an/an/an/an/an/an/a



PanThera Biopharma, LLC

Curated by ChEMBL


Assay Description
Inhibition of N-terminal 6-histine tagged Bacillus anthracis LF 263-C terminal catalytic domain using MCA-KKVYPYPME-Dap(Dnp)-NH2 as substrate after 4...


Bioorg Med Chem Lett 22: 2242-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.095
BindingDB Entry DOI: 10.7270/Q2MC912Q
More data for this
Ligand-Target Pair
Antrax lethal toxin


(Bacillus anthracis)
BDBM50379538
PNG
(CHEMBL2012833)
Show SMILES CC(C)C[C@H](NCCCC[C@@H](Cc1cc(C)c(F)c(C)c1)C(=O)NO)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C26H36F2N2O2/c1-17(2)13-24(21-8-10-23(27)11-9-21)29-12-6-5-7-22(26(31)30-32)16-20-14-18(3)25(28)19(4)15-20/h8-11,14-15,17,22,24,29,32H,5-7,12-13,16H2,1-4H3,(H,30,31)/t22-,24-/m0/s1
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1.30n/an/an/an/an/an/an/an/a



PanThera Biopharma, LLC

Curated by ChEMBL


Assay Description
Inhibition of N-terminal 6-histine tagged Bacillus anthracis LF 263-C terminal catalytic domain using MCA-KKVYPYPME-Dap(Dnp)-NH2 as substrate after 4...


Bioorg Med Chem Lett 22: 2242-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.095
BindingDB Entry DOI: 10.7270/Q2MC912Q
More data for this
Ligand-Target Pair
Antrax lethal toxin


(Bacillus anthracis)
BDBM50379537
PNG
(CHEMBL2012835)
Show SMILES Cc1cc(C[C@H](CCCCN[C@@H](Cc2ccccc2)c2ccc(F)cc2)C(=O)NO)cc(C)c1F |r|
Show InChI InChI=1S/C29H34F2N2O2/c1-20-16-23(17-21(2)28(20)31)18-25(29(34)33-35)10-6-7-15-32-27(19-22-8-4-3-5-9-22)24-11-13-26(30)14-12-24/h3-5,8-9,11-14,16-17,25,27,32,35H,6-7,10,15,18-19H2,1-2H3,(H,33,34)/t25-,27-/m0/s1
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2n/an/an/an/an/an/an/an/a



PanThera Biopharma, LLC

Curated by ChEMBL


Assay Description
Inhibition of N-terminal 6-histine tagged Bacillus anthracis LF 263-C terminal catalytic domain using MCA-KKVYPYPME-Dap(Dnp)-NH2 as substrate after 4...


Bioorg Med Chem Lett 22: 2242-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.095
BindingDB Entry DOI: 10.7270/Q2MC912Q
More data for this
Ligand-Target Pair
Ecto-5'-nucleotidase (e5'NT)


(Rattus norvegicus (Rat))
BDBM7460
PNG
(2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4H-chrome...)
Show SMILES Oc1cc(O)c2c(c1)oc(-c1ccc(O)c(O)c1)c(O)c2=O
Show InChI InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H
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45.3n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of rat ecto-5'-nucleotidase expressed in Sf9 cells by capillary electrophoresis method


J Med Chem 53: 2076-86 (2010)


Article DOI: 10.1021/jm901851t
BindingDB Entry DOI: 10.7270/Q2DZ097V
More data for this
Ligand-Target Pair
Ecto-5'-nucleotidase (e5'NT)


(Rattus norvegicus (Rat))
BDBM50307836
PNG
(CHEMBL608559 | Sodium 1-Amino-4-(2-anthracenylamin...)
Show SMILES Nc1c2C(=O)c3ccccc3C(=O)c2c(Nc2ccc3cc4ccccc4cc3c2)cc1S([O-])(=O)=O
Show InChI InChI=1S/C28H18N2O5S/c29-26-23(36(33,34)35)14-22(24-25(26)28(32)21-8-4-3-7-20(21)27(24)31)30-19-10-9-17-11-15-5-1-2-6-16(15)12-18(17)13-19/h1-14,30H,29H2,(H,33,34,35)/p-1
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150n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of rat ecto-5'-nucleotidase expressed in Sf9 cells by capillary electrophoresis method


J Med Chem 53: 2076-86 (2010)


Article DOI: 10.1021/jm901851t
BindingDB Entry DOI: 10.7270/Q2DZ097V
More data for this
Ligand-Target Pair
Ecto-5'-nucleotidase (e5'NT)


(Rattus norvegicus (Rat))
BDBM50307835
PNG
(CHEMBL590956 | Sodium 1-amino-4-[4-fluoro-2-carbox...)
Show SMILES Nc1c(cc(Nc2ccc(F)cc2C(O)=O)c2C(=O)c3ccccc3C(=O)c12)S([O-])(=O)=O
Show InChI InChI=1S/C21H13FN2O7S/c22-9-5-6-13(12(7-9)21(27)28)24-14-8-15(32(29,30)31)18(23)17-16(14)19(25)10-3-1-2-4-11(10)20(17)26/h1-8,24H,23H2,(H,27,28)(H,29,30,31)/p-1
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260n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of rat ecto-5'-nucleotidase expressed in Sf9 cells by capillary electrophoresis method


J Med Chem 53: 2076-86 (2010)


Article DOI: 10.1021/jm901851t
BindingDB Entry DOI: 10.7270/Q2DZ097V
More data for this
Ligand-Target Pair
Ecto-5'-nucleotidase (e5'NT)


(Rattus norvegicus (Rat))
BDBM50268636
PNG
(1-amino-4-(4-aminophenylamino)-9,10-dioxo-9,10-dih...)
Show SMILES Nc1ccc(Nc2cc(c(N)c3C(=O)c4ccccc4C(=O)c23)S([O-])(=O)=O)cc1
Show InChI InChI=1S/C20H15N3O5S/c21-10-5-7-11(8-6-10)23-14-9-15(29(26,27)28)18(22)17-16(14)19(24)12-3-1-2-4-13(12)20(17)25/h1-9,23H,21-22H2,(H,26,27,28)/p-1
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297n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of rat ecto-5'-nucleotidase expressed in Sf9 cells by capillary electrophoresis method


J Med Chem 53: 2076-86 (2010)


Article DOI: 10.1021/jm901851t
BindingDB Entry DOI: 10.7270/Q2DZ097V
More data for this
Ligand-Target Pair
Ecto-5'-nucleotidase (e5'NT)


(Rattus norvegicus (Rat))
BDBM50268574
PNG
(CHEMBL498423 | Sodium 1-Amino-4-(1-naphthylamino)-...)
Show SMILES Nc1c2C(=O)c3ccccc3C(=O)c2c(Nc2cccc3ccccc23)cc1S([O-])(=O)=O
Show InChI InChI=1S/C24H16N2O5S/c25-22-19(32(29,30)31)12-18(26-17-11-5-7-13-6-1-2-8-14(13)17)20-21(22)24(28)16-10-4-3-9-15(16)23(20)27/h1-12,26H,25H2,(H,29,30,31)/p-1
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530n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of rat ecto-5'-nucleotidase expressed in Sf9 cells by capillary electrophoresis method


J Med Chem 53: 2076-86 (2010)


Article DOI: 10.1021/jm901851t
BindingDB Entry DOI: 10.7270/Q2DZ097V
More data for this
Ligand-Target Pair
Ecto-5'-nucleotidase (e5'NT)


(Rattus norvegicus (Rat))
BDBM50268725
PNG
(CHEMBL496030 | sodium 1-amino-4-(4-hydroxyphenylam...)
Show SMILES Nc1c(cc(Nc2ccc(O)cc2)c2C(=O)c3ccccc3C(=O)c12)S([O-])(=O)=O
Show InChI InChI=1S/C20H14N2O6S/c21-18-15(29(26,27)28)9-14(22-10-5-7-11(23)8-6-10)16-17(18)20(25)13-4-2-1-3-12(13)19(16)24/h1-9,22-23H,21H2,(H,26,27,28)/p-1
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620n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of rat ecto-5'-nucleotidase expressed in Sf9 cells by capillary electrophoresis method


J Med Chem 53: 2076-86 (2010)


Article DOI: 10.1021/jm901851t
BindingDB Entry DOI: 10.7270/Q2DZ097V
More data for this
Ligand-Target Pair
Nucleoside triphosphate diphosphohydrolase 3


(Rattus norvegicus)
BDBM50029031
PNG
(1-Amino-4-{4-[4-chloro-6-(3-sulfo-phenylamino)-[1,...)
Show SMILES Nc1c(cc(Nc2ccc(Nc3nc(Cl)nc(Nc4cccc(c4)S([O-])(=O)=O)n3)c(c2)S([O-])(=O)=O)c2C(=O)c3ccccc3C(=O)c12)S([O-])(=O)=O
Show InChI InChI=1S/C29H20ClN7O11S3/c30-27-35-28(33-13-4-3-5-15(10-13)49(40,41)42)37-29(36-27)34-18-9-8-14(11-20(18)50(43,44)45)32-19-12-21(51(46,47)48)24(31)23-22(19)25(38)16-6-1-2-7-17(16)26(23)39/h1-12,32H,31H2,(H,40,41,42)(H,43,44,45)(H,46,47,48)(H2,33,34,35,36,37)/p-3
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1.10E+3n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of rat NTPdase3 by capillary electrophoresis method


J Med Chem 53: 2076-86 (2010)


Article DOI: 10.1021/jm901851t
BindingDB Entry DOI: 10.7270/Q2DZ097V
More data for this
Ligand-Target Pair
Ecto-5'-nucleotidase (e5'NT)


(Rattus norvegicus (Rat))
BDBM50378649
PNG
(CHEMBL597197)
Show SMILES Nc1c2C(=O)c3ccccc3C(=O)c2c(Nc2ccc3ccccc3c2)cc1S([O-])(=O)=O
Show InChI InChI=1S/C24H16N2O5S/c25-22-19(32(29,30)31)12-18(26-15-10-9-13-5-1-2-6-14(13)11-15)20-21(22)24(28)17-8-4-3-7-16(17)23(20)27/h1-12,26H,25H2,(H,29,30,31)/p-1
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1.47E+3n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of rat ecto-5'-nucleotidase expressed in Sf9 cells by capillary electrophoresis method


J Med Chem 53: 2076-86 (2010)


Article DOI: 10.1021/jm901851t
BindingDB Entry DOI: 10.7270/Q2DZ097V
More data for this
Ligand-Target Pair
Nucleoside triphosphate diphosphohydrolase 3


(Rattus norvegicus)
BDBM50268574
PNG
(CHEMBL498423 | Sodium 1-Amino-4-(1-naphthylamino)-...)
Show SMILES Nc1c2C(=O)c3ccccc3C(=O)c2c(Nc2cccc3ccccc23)cc1S([O-])(=O)=O
Show InChI InChI=1S/C24H16N2O5S/c25-22-19(32(29,30)31)12-18(26-17-11-5-7-13-6-1-2-8-14(13)17)20-21(22)24(28)16-10-4-3-9-15(16)23(20)27/h1-12,26H,25H2,(H,29,30,31)/p-1
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1.50E+3n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of rat NTPdase3 by capillary electrophoresis method


J Med Chem 53: 2076-86 (2010)


Article DOI: 10.1021/jm901851t
BindingDB Entry DOI: 10.7270/Q2DZ097V
More data for this
Ligand-Target Pair
Ecto-5'-nucleotidase (e5'NT)


(Rattus norvegicus (Rat))
BDBM50336770
PNG
(CHEMBL597203 | Sodium 1-amino-4-(4-phenoxyphenylam...)
Show SMILES Nc1c(cc(Nc2ccc(Oc3ccccc3)cc2)c2C(=O)c3ccccc3C(=O)c12)S([O-])(=O)=O
Show InChI InChI=1S/C26H18N2O6S/c27-24-21(35(31,32)33)14-20(22-23(24)26(30)19-9-5-4-8-18(19)25(22)29)28-15-10-12-17(13-11-15)34-16-6-2-1-3-7-16/h1-14,28H,27H2,(H,31,32,33)/p-1
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1.51E+3n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of rat ecto-5'-nucleotidase expressed in Sf9 cells by capillary electrophoresis method


J Med Chem 53: 2076-86 (2010)


Article DOI: 10.1021/jm901851t
BindingDB Entry DOI: 10.7270/Q2DZ097V
More data for this
Ligand-Target Pair
Ecto-5'-nucleotidase (e5'NT)


(Rattus norvegicus (Rat))
BDBM50336785
PNG
(CHEMBL606414 | sodium 1-amino-4-(cyclohexylamino)-...)
Show SMILES Nc1c(cc(NC2CCCCC2)c2C(=O)c3ccccc3C(=O)c12)S([O-])(=O)=O
Show InChI InChI=1S/C20H20N2O5S/c21-18-15(28(25,26)27)10-14(22-11-6-2-1-3-7-11)16-17(18)20(24)13-9-5-4-8-12(13)19(16)23/h4-5,8-11,22H,1-3,6-7,21H2,(H,25,26,27)/p-1
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1.66E+3n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of rat ecto-5'-nucleotidase expressed in Sf9 cells by capillary electrophoresis method


J Med Chem 53: 2076-86 (2010)


Article DOI: 10.1021/jm901851t
BindingDB Entry DOI: 10.7270/Q2DZ097V
More data for this
Ligand-Target Pair
Ecto-5'-nucleotidase (e5'NT)


(Rattus norvegicus (Rat))
BDBM50268687
PNG
(CHEMBL522725 | sodium 1-amino-4-(2-hydroxyphenylam...)
Show SMILES Nc1c(cc(Nc2ccccc2O)c2C(=O)c3ccccc3C(=O)c12)S([O-])(=O)=O
Show InChI InChI=1S/C20H14N2O6S/c21-18-15(29(26,27)28)9-13(22-12-7-3-4-8-14(12)23)16-17(18)20(25)11-6-2-1-5-10(11)19(16)24/h1-9,22-23H,21H2,(H,26,27,28)/p-1
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1.84E+3n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of rat ecto-5'-nucleotidase expressed in Sf9 cells by capillary electrophoresis method


J Med Chem 53: 2076-86 (2010)


Article DOI: 10.1021/jm901851t
BindingDB Entry DOI: 10.7270/Q2DZ097V
More data for this
Ligand-Target Pair
Matrix metalloproteinase-12 (MMP12)


(Homo sapiens (Human))
BDBM50340758
PNG
((S)-6-(4-fluorobenzylamino)-2-((R)-2-(4-fluorophen...)
Show SMILES CO[C@H](C[C@H](CCCCNCc1ccc(F)cc1)C(=O)NO)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C22H28F2N2O3/c1-29-21(17-7-11-20(24)12-8-17)14-18(22(27)26-28)4-2-3-13-25-15-16-5-9-19(23)10-6-16/h5-12,18,21,25,28H,2-4,13-15H2,1H3,(H,26,27)/t18-,21+/m0/s1
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2.30E+3n/an/an/an/an/an/an/an/a



PanThera Biopharma, LLC

Curated by ChEMBL


Assay Description
Inhibition of MMP-12 using OmniMMP as substrate


Bioorg Med Chem Lett 22: 2242-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.095
BindingDB Entry DOI: 10.7270/Q2MC912Q
More data for this
Ligand-Target Pair
Ectonucleoside triphosphate diphosphohydrolase 1


(Homo sapiens (Human))
BDBM50307836
PNG
(CHEMBL608559 | Sodium 1-Amino-4-(2-anthracenylamin...)
Show SMILES Nc1c2C(=O)c3ccccc3C(=O)c2c(Nc2ccc3cc4ccccc4cc3c2)cc1S([O-])(=O)=O
Show InChI InChI=1S/C28H18N2O5S/c29-26-23(36(33,34)35)14-22(24-25(26)28(32)21-8-4-3-7-20(21)27(24)31)30-19-10-9-17-11-15-5-1-2-6-16(15)12-18(17)13-19/h1-14,30H,29H2,(H,33,34,35)/p-1
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2.59E+3n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of human NTPdase1 by capillary electrophoresis method


J Med Chem 53: 2076-86 (2010)


Article DOI: 10.1021/jm901851t
BindingDB Entry DOI: 10.7270/Q2DZ097V
More data for this
Ligand-Target Pair
Ecto-5'-nucleotidase (e5'NT)


(Rattus norvegicus (Rat))
BDBM50378654
PNG
(CHEMBL592448)
Show SMILES Cc1ccc2ccccc2c1Nc1cc(c(N)c2C(=O)c3ccccc3C(=O)c12)S([O-])(=O)=O
Show InChI InChI=1S/C25H18N2O5S/c1-13-10-11-14-6-2-3-7-15(14)23(13)27-18-12-19(33(30,31)32)22(26)21-20(18)24(28)16-8-4-5-9-17(16)25(21)29/h2-12,27H,26H2,1H3,(H,30,31,32)/p-1
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2.74E+3n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of rat ecto-5'-nucleotidase expressed in Sf9 cells by capillary electrophoresis method


J Med Chem 53: 2076-86 (2010)


Article DOI: 10.1021/jm901851t
BindingDB Entry DOI: 10.7270/Q2DZ097V
More data for this
Ligand-Target Pair
Ecto-5'-nucleotidase (e5'NT)


(Rattus norvegicus (Rat))
BDBM50378655
PNG
(CHEMBL597417)
Show SMILES Nc1c2C(=O)c3ccccc3C(=O)c2c(Nc2cccc3cc4ccccc4cc23)cc1S([O-])(=O)=O
Show InChI InChI=1S/C28H18N2O5S/c29-26-23(36(33,34)35)14-22(24-25(26)28(32)19-10-4-3-9-18(19)27(24)31)30-21-11-5-8-17-12-15-6-1-2-7-16(15)13-20(17)21/h1-14,30H,29H2,(H,33,34,35)/p-1
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2.93E+3n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of rat ecto-5'-nucleotidase expressed in Sf9 cells by capillary electrophoresis method


J Med Chem 53: 2076-86 (2010)


Article DOI: 10.1021/jm901851t
BindingDB Entry DOI: 10.7270/Q2DZ097V
More data for this
Ligand-Target Pair
Ecto-5'-nucleotidase (e5'NT)


(Rattus norvegicus (Rat))
BDBM50029031
PNG
(1-Amino-4-{4-[4-chloro-6-(3-sulfo-phenylamino)-[1,...)
Show SMILES Nc1c(cc(Nc2ccc(Nc3nc(Cl)nc(Nc4cccc(c4)S([O-])(=O)=O)n3)c(c2)S([O-])(=O)=O)c2C(=O)c3ccccc3C(=O)c12)S([O-])(=O)=O
Show InChI InChI=1S/C29H20ClN7O11S3/c30-27-35-28(33-13-4-3-5-15(10-13)49(40,41)42)37-29(36-27)34-18-9-8-14(11-20(18)50(43,44)45)32-19-12-21(51(46,47)48)24(31)23-22(19)25(38)16-6-1-2-7-17(16)26(23)39/h1-12,32H,31H2,(H,40,41,42)(H,43,44,45)(H,46,47,48)(H2,33,34,35,36,37)/p-3
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3.07E+3n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of rat ecto-5'-nucleotidase expressed in Sf9 cells by capillary electrophoresis method


J Med Chem 53: 2076-86 (2010)


Article DOI: 10.1021/jm901851t
BindingDB Entry DOI: 10.7270/Q2DZ097V
More data for this
Ligand-Target Pair
Ecto-5'-nucleotidase (e5'NT)


(Rattus norvegicus (Rat))
BDBM50378650
PNG
(CHEMBL604913)
Show SMILES Nc1c2C(=O)c3ccccc3C(=O)c2c(Nc2ccc3cc(ccc3c2)C(O)=O)cc1S([O-])(=O)=O
Show InChI InChI=1S/C25H16N2O7S/c26-22-19(35(32,33)34)11-18(20-21(22)24(29)17-4-2-1-3-16(17)23(20)28)27-15-8-7-12-9-14(25(30)31)6-5-13(12)10-15/h1-11,27H,26H2,(H,30,31)(H,32,33,34)/p-1
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3.43E+3n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of rat ecto-5'-nucleotidase expressed in Sf9 cells by capillary electrophoresis method


J Med Chem 53: 2076-86 (2010)


Article DOI: 10.1021/jm901851t
BindingDB Entry DOI: 10.7270/Q2DZ097V
More data for this
Ligand-Target Pair
Ecto-5'-nucleotidase (e5'NT)


(Rattus norvegicus (Rat))
BDBM50268686
PNG
(CHEMBL496022 | sodium 1-amino-9,10-dioxo-4-(4-sulf...)
Show SMILES Nc1c2C(=O)c3ccccc3C(=O)c2c(Nc2ccc(cc2)S([O-])(=O)=O)cc1S([O-])(=O)=O
Show InChI InChI=1S/C20H14N2O8S2/c21-18-15(32(28,29)30)9-14(22-10-5-7-11(8-6-10)31(25,26)27)16-17(18)20(24)13-4-2-1-3-12(13)19(16)23/h1-9,22H,21H2,(H,25,26,27)(H,28,29,30)/p-2
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3.43E+3n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of rat ecto-5'-nucleotidase expressed in Sf9 cells by capillary electrophoresis method


J Med Chem 53: 2076-86 (2010)


Article DOI: 10.1021/jm901851t
BindingDB Entry DOI: 10.7270/Q2DZ097V
More data for this
Ligand-Target Pair
Ecto-5'-nucleotidase (e5'NT)


(Rattus norvegicus (Rat))
BDBM50227019
PNG
(CHEMBL271673 | sodium 1-amino-4-(4-chlorophenylami...)
Show SMILES Nc1c(cc(Nc2ccc(Cl)cc2)c2C(=O)c3ccccc3C(=O)c12)S([O-])(=O)=O
Show InChI InChI=1S/C20H13ClN2O5S/c21-10-5-7-11(8-6-10)23-14-9-15(29(26,27)28)18(22)17-16(14)19(24)12-3-1-2-4-13(12)20(17)25/h1-9,23H,22H2,(H,26,27,28)/p-1
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4.81E+3n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of rat ecto-5'-nucleotidase expressed in Sf9 cells by capillary electrophoresis method


J Med Chem 53: 2076-86 (2010)


Article DOI: 10.1021/jm901851t
BindingDB Entry DOI: 10.7270/Q2DZ097V
More data for this
Ligand-Target Pair
Ecto-5'-nucleotidase (e5'NT)


(Rattus norvegicus (Rat))
BDBM50336771
PNG
(CHEMBL604158 | sodium 1-amino-4-(4-fluorophenylami...)
Show SMILES Nc1c(cc(Nc2ccc(F)cc2)c2C(=O)c3ccccc3C(=O)c12)S([O-])(=O)=O
Show InChI InChI=1S/C20H13FN2O5S/c21-10-5-7-11(8-6-10)23-14-9-15(29(26,27)28)18(22)17-16(14)19(24)12-3-1-2-4-13(12)20(17)25/h1-9,23H,22H2,(H,26,27,28)/p-1
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5.67E+3n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of rat ecto-5'-nucleotidase expressed in Sf9 cells by capillary electrophoresis method


J Med Chem 53: 2076-86 (2010)


Article DOI: 10.1021/jm901851t
BindingDB Entry DOI: 10.7270/Q2DZ097V
More data for this
Ligand-Target Pair
Ecto-5'-nucleotidase (e5'NT)


(Rattus norvegicus (Rat))
BDBM50378653
PNG
(CHEMBL592447)
Show SMILES Nc1c2C(=O)c3ccccc3C(=O)c2c(Nc2cccc3cccc(c23)S([O-])(=O)=O)cc1S([O-])(=O)=O
Show InChI InChI=1S/C24H16N2O8S2/c25-22-18(36(32,33)34)11-16(20-21(22)24(28)14-8-2-1-7-13(14)23(20)27)26-15-9-3-5-12-6-4-10-17(19(12)15)35(29,30)31/h1-11,26H,25H2,(H,29,30,31)(H,32,33,34)/p-2
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6.05E+3n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of rat ecto-5'-nucleotidase expressed in Sf9 cells by capillary electrophoresis method


J Med Chem 53: 2076-86 (2010)


Article DOI: 10.1021/jm901851t
BindingDB Entry DOI: 10.7270/Q2DZ097V
More data for this
Ligand-Target Pair
Ecto-5'-nucleotidase (e5'NT)


(Rattus norvegicus (Rat))
BDBM50268685
PNG
(CHEMBL524064 | sodium 1-amino-4-(2-carboxyphenylam...)
Show SMILES Nc1c(cc(Nc2ccccc2C(O)=O)c2C(=O)c3ccccc3C(=O)c12)S([O-])(=O)=O
Show InChI InChI=1S/C21H14N2O7S/c22-18-15(31(28,29)30)9-14(23-13-8-4-3-7-12(13)21(26)27)16-17(18)20(25)11-6-2-1-5-10(11)19(16)24/h1-9,23H,22H2,(H,26,27)(H,28,29,30)/p-1
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6.53E+3n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of rat ecto-5'-nucleotidase expressed in Sf9 cells by capillary electrophoresis method


J Med Chem 53: 2076-86 (2010)


Article DOI: 10.1021/jm901851t
BindingDB Entry DOI: 10.7270/Q2DZ097V
More data for this
Ligand-Target Pair
Ecto-5'-nucleotidase (e5'NT)


(Rattus norvegicus (Rat))
BDBM50268727
PNG
(CHEMBL495834 | Disodium 1-amino-4-(4-amino-3-sulfo...)
Show SMILES Nc1ccc(Nc2cc(c(N)c3C(=O)c4ccccc4C(=O)c23)S([O-])(=O)=O)cc1S([O-])(=O)=O
Show InChI InChI=1S/C20H15N3O8S2/c21-12-6-5-9(7-14(12)32(26,27)28)23-13-8-15(33(29,30)31)18(22)17-16(13)19(24)10-3-1-2-4-11(10)20(17)25/h1-8,23H,21-22H2,(H,26,27,28)(H,29,30,31)/p-2
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1.00E+4n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of rat ecto-5'-nucleotidase expressed in Sf9 cells by capillary electrophoresis method


J Med Chem 53: 2076-86 (2010)


Article DOI: 10.1021/jm901851t
BindingDB Entry DOI: 10.7270/Q2DZ097V
More data for this
Ligand-Target Pair
Ectonucleoside triphosphate diphosphohydrolase 1


(Homo sapiens (Human))
BDBM50268725
PNG
(CHEMBL496030 | sodium 1-amino-4-(4-hydroxyphenylam...)
Show SMILES Nc1c(cc(Nc2ccc(O)cc2)c2C(=O)c3ccccc3C(=O)c12)S([O-])(=O)=O
Show InChI InChI=1S/C20H14N2O6S/c21-18-15(29(26,27)28)9-14(22-10-5-7-11(23)8-6-10)16-17(18)20(25)13-4-2-1-3-12(13)19(16)24/h1-9,22-23H,21H2,(H,26,27,28)/p-1
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1.07E+4n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of human NTPdase1 by capillary electrophoresis method


J Med Chem 53: 2076-86 (2010)


Article DOI: 10.1021/jm901851t
BindingDB Entry DOI: 10.7270/Q2DZ097V
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50379533
PNG
(CHEMBL2012838)
Show SMILES CCC(NCCCC[C@@H](C[C@@H](OC)c1ccc(F)cc1)C(=O)NO)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C24H32F2N2O3/c1-3-22(17-7-11-20(25)12-8-17)27-15-5-4-6-19(24(29)28-30)16-23(31-2)18-9-13-21(26)14-10-18/h7-14,19,22-23,27,30H,3-6,15-16H2,1-2H3,(H,28,29)/t19-,22?,23+/m0/s1
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1.10E+4n/an/an/an/an/an/an/an/a



PanThera Biopharma, LLC

Curated by ChEMBL


Assay Description
Inhibition of MMP-9 using OmniMMP as substrate


Bioorg Med Chem Lett 22: 2242-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.095
BindingDB Entry DOI: 10.7270/Q2MC912Q
More data for this
Ligand-Target Pair
Ecto-5'-nucleotidase (e5'NT)


(Rattus norvegicus (Rat))
BDBM50378648
PNG
(CHEMBL599050)
Show SMILES Nc1c(cc(Nc2ccc(Br)cc2)c2C(=O)c3ccccc3C(=O)c12)S([O-])(=O)=O
Show InChI InChI=1S/C20H13BrN2O5S/c21-10-5-7-11(8-6-10)23-14-9-15(29(26,27)28)18(22)17-16(14)19(24)12-3-1-2-4-13(12)20(17)25/h1-9,23H,22H2,(H,26,27,28)/p-1
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1.13E+4n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of rat ecto-5'-nucleotidase expressed in Sf9 cells by capillary electrophoresis method


J Med Chem 53: 2076-86 (2010)


Article DOI: 10.1021/jm901851t
BindingDB Entry DOI: 10.7270/Q2DZ097V
More data for this
Ligand-Target Pair
Ecto-5'-nucleotidase (e5'NT)


(Rattus norvegicus (Rat))
BDBM50378651
PNG
(CHEMBL589310)
Show SMILES Nc1c2C(=O)c3ccccc3C(=O)c2c(Nc2cccc3c(cccc23)S([O-])(=O)=O)cc1S([O-])(=O)=O
Show InChI InChI=1S/C24H16N2O8S2/c25-22-19(36(32,33)34)11-17(20-21(22)24(28)15-6-2-1-5-14(15)23(20)27)26-16-9-3-8-13-12(16)7-4-10-18(13)35(29,30)31/h1-11,26H,25H2,(H,29,30,31)(H,32,33,34)/p-2
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1.17E+4n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of rat ecto-5'-nucleotidase expressed in Sf9 cells by capillary electrophoresis method


J Med Chem 53: 2076-86 (2010)


Article DOI: 10.1021/jm901851t
BindingDB Entry DOI: 10.7270/Q2DZ097V
More data for this
Ligand-Target Pair
Matrix metalloproteinase-12 (MMP12)


(Homo sapiens (Human))
BDBM50379533
PNG
(CHEMBL2012838)
Show SMILES CCC(NCCCC[C@@H](C[C@@H](OC)c1ccc(F)cc1)C(=O)NO)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C24H32F2N2O3/c1-3-22(17-7-11-20(25)12-8-17)27-15-5-4-6-19(24(29)28-30)16-23(31-2)18-9-13-21(26)14-10-18/h7-14,19,22-23,27,30H,3-6,15-16H2,1-2H3,(H,28,29)/t19-,22?,23+/m0/s1
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1.20E+4n/an/an/an/an/an/an/an/a



PanThera Biopharma, LLC

Curated by ChEMBL


Assay Description
Inhibition of MMP-12 using OmniMMP as substrate


Bioorg Med Chem Lett 22: 2242-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.095
BindingDB Entry DOI: 10.7270/Q2MC912Q
More data for this
Ligand-Target Pair
Ecto-5'-nucleotidase (e5'NT)


(Rattus norvegicus (Rat))
BDBM50336787
PNG
(CHEMBL445413 | sodium 1-amino-9,10-dioxo-4-(m-toly...)
Show SMILES Cc1cccc(Nc2cc(c(N)c3C(=O)c4ccccc4C(=O)c23)S([O-])(=O)=O)c1
Show InChI InChI=1S/C21H16N2O5S/c1-11-5-4-6-12(9-11)23-15-10-16(29(26,27)28)19(22)18-17(15)20(24)13-7-2-3-8-14(13)21(18)25/h2-10,23H,22H2,1H3,(H,26,27,28)/p-1
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1.23E+4n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of rat ecto-5'-nucleotidase expressed in Sf9 cells by capillary electrophoresis method


J Med Chem 53: 2076-86 (2010)


Article DOI: 10.1021/jm901851t
BindingDB Entry DOI: 10.7270/Q2DZ097V
More data for this
Ligand-Target Pair
Nucleoside triphosphate diphosphohydrolase 3


(Rattus norvegicus)
BDBM50227032
PNG
(CHEMBL256057 | acid blue 25 | sodium 1-amino-9,10-...)
Show SMILES Nc1c2C(=O)c3ccccc3C(=O)c2c(Nc2ccccc2)cc1S([O-])(=O)=O
Show InChI InChI=1S/C20H14N2O5S/c21-18-15(28(25,26)27)10-14(22-11-6-2-1-3-7-11)16-17(18)20(24)13-9-5-4-8-12(13)19(16)23/h1-10,22H,21H2,(H,25,26,27)/p-1
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1.43E+4n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of rat NTPdase3 by capillary electrophoresis method


J Med Chem 53: 2076-86 (2010)


Article DOI: 10.1021/jm901851t
BindingDB Entry DOI: 10.7270/Q2DZ097V
More data for this
Ligand-Target Pair
Ecto-5'-nucleotidase (e5'NT)


(Rattus norvegicus (Rat))
BDBM50227032
PNG
(CHEMBL256057 | acid blue 25 | sodium 1-amino-9,10-...)
Show SMILES Nc1c2C(=O)c3ccccc3C(=O)c2c(Nc2ccccc2)cc1S([O-])(=O)=O
Show InChI InChI=1S/C20H14N2O5S/c21-18-15(28(25,26)27)10-14(22-11-6-2-1-3-7-11)16-17(18)20(24)13-9-5-4-8-12(13)19(16)23/h1-10,22H,21H2,(H,25,26,27)/p-1
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1.52E+4n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of rat ecto-5'-nucleotidase expressed in Sf9 cells by capillary electrophoresis method


J Med Chem 53: 2076-86 (2010)


Article DOI: 10.1021/jm901851t
BindingDB Entry DOI: 10.7270/Q2DZ097V
More data for this
Ligand-Target Pair
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