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Compile Data Set for Download or QSAR

Found 186 hits with Last Name = 'tschantz' and Initial = 'ma'   
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
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50126732
PNG
(2-(2,6-Dichloro-phenylamino)-7-(3-diethylamino-pro...)
Show SMILES CCN(CC)CC=Cc1[nH]c(=O)c2c3n(C)c(Nc4c(Cl)cccc4Cl)nc3ccc2c1C |w:6.5|
Show InChI InChI=1S/C25H27Cl2N5O/c1-5-32(6-2)14-8-11-19-15(3)16-12-13-20-23(21(16)24(33)28-19)31(4)25(29-20)30-22-17(26)9-7-10-18(22)27/h7-13H,5-6,14H2,1-4H3,(H,28,33)(H,29,30)
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n/an/a 0.200n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of Src protein tyrosine kinase


J Med Chem 46: 1337-49 (2003)


Article DOI: 10.1021/jm020446l
BindingDB Entry DOI: 10.7270/Q2DN44FW
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50126732
PNG
(2-(2,6-Dichloro-phenylamino)-7-(3-diethylamino-pro...)
Show SMILES CCN(CC)CC=Cc1[nH]c(=O)c2c3n(C)c(Nc4c(Cl)cccc4Cl)nc3ccc2c1C |w:6.5|
Show InChI InChI=1S/C25H27Cl2N5O/c1-5-32(6-2)14-8-11-19-15(3)16-12-13-20-23(21(16)24(33)28-19)31(4)25(29-20)30-22-17(26)9-7-10-18(22)27/h7-13H,5-6,14H2,1-4H3,(H,28,33)(H,29,30)
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n/an/a 0.400n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of Brutons tyrosine kinase


J Med Chem 46: 1337-49 (2003)


Article DOI: 10.1021/jm020446l
BindingDB Entry DOI: 10.7270/Q2DN44FW
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM50126732
PNG
(2-(2,6-Dichloro-phenylamino)-7-(3-diethylamino-pro...)
Show SMILES CCN(CC)CC=Cc1[nH]c(=O)c2c3n(C)c(Nc4c(Cl)cccc4Cl)nc3ccc2c1C |w:6.5|
Show InChI InChI=1S/C25H27Cl2N5O/c1-5-32(6-2)14-8-11-19-15(3)16-12-13-20-23(21(16)24(33)28-19)31(4)25(29-20)30-22-17(26)9-7-10-18(22)27/h7-13H,5-6,14H2,1-4H3,(H,28,33)(H,29,30)
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n/an/a 0.5n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of p56 Lck tyrosine kinase


J Med Chem 46: 1337-49 (2003)


Article DOI: 10.1021/jm020446l
BindingDB Entry DOI: 10.7270/Q2DN44FW
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM50126732
PNG
(2-(2,6-Dichloro-phenylamino)-7-(3-diethylamino-pro...)
Show SMILES CCN(CC)CC=Cc1[nH]c(=O)c2c3n(C)c(Nc4c(Cl)cccc4Cl)nc3ccc2c1C |w:6.5|
Show InChI InChI=1S/C25H27Cl2N5O/c1-5-32(6-2)14-8-11-19-15(3)16-12-13-20-23(21(16)24(33)28-19)31(4)25(29-20)30-22-17(26)9-7-10-18(22)27/h7-13H,5-6,14H2,1-4H3,(H,28,33)(H,29,30)
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n/an/a 0.700n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of p56 Lck tyrosine kinase


J Med Chem 46: 1337-49 (2003)


Article DOI: 10.1021/jm020446l
BindingDB Entry DOI: 10.7270/Q2DN44FW
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM50126751
PNG
(2-(2,6-Dichloro-phenylamino)-7-(3-ethylamino-prope...)
Show SMILES CCNCC=Cc1[nH]c(=O)c2c3n(C)c(Nc4c(Cl)cccc4Cl)nc3ccc2c1C |w:4.3|
Show InChI InChI=1S/C23H23Cl2N5O/c1-4-26-12-6-9-17-13(2)14-10-11-18-21(19(14)22(31)27-17)30(3)23(28-18)29-20-15(24)7-5-8-16(20)25/h5-11,26H,4,12H2,1-3H3,(H,27,31)(H,28,29)
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n/an/a 2n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of p56 Lck tyrosine kinase


J Med Chem 46: 1337-49 (2003)


Article DOI: 10.1021/jm020446l
BindingDB Entry DOI: 10.7270/Q2DN44FW
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM50126739
PNG
(2-(2,6-Dichloro-phenylamino)-1,6-dimethyl-7-(3-pyr...)
Show SMILES Cc1c(C=CCN2CCCC2)[nH]c(=O)c2c3n(C)c(Nc4c(Cl)cccc4Cl)nc3ccc12 |w:4.4|
Show InChI InChI=1S/C25H25Cl2N5O/c1-15-16-10-11-20-23(31(2)25(29-20)30-22-17(26)7-5-8-18(22)27)21(16)24(33)28-19(15)9-6-14-32-12-3-4-13-32/h5-11H,3-4,12-14H2,1-2H3,(H,28,33)(H,29,30)
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n/an/a 2n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of p56 Lck tyrosine kinase


J Med Chem 46: 1337-49 (2003)


Article DOI: 10.1021/jm020446l
BindingDB Entry DOI: 10.7270/Q2DN44FW
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lyn


(Homo sapiens (Human))
BDBM50126732
PNG
(2-(2,6-Dichloro-phenylamino)-7-(3-diethylamino-pro...)
Show SMILES CCN(CC)CC=Cc1[nH]c(=O)c2c3n(C)c(Nc4c(Cl)cccc4Cl)nc3ccc2c1C |w:6.5|
Show InChI InChI=1S/C25H27Cl2N5O/c1-5-32(6-2)14-8-11-19-15(3)16-12-13-20-23(21(16)24(33)28-19)31(4)25(29-20)30-22-17(26)9-7-10-18(22)27/h7-13H,5-6,14H2,1-4H3,(H,28,33)(H,29,30)
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n/an/a 2n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of Protein tyrosine kinase Lyn


J Med Chem 46: 1337-49 (2003)


Article DOI: 10.1021/jm020446l
BindingDB Entry DOI: 10.7270/Q2DN44FW
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM50126735
PNG
(7-(3-Amino-propenyl)-2-(2,6-dichloro-phenylamino)-...)
Show SMILES Cc1c(C=CCN)[nH]c(=O)c2c3n(C)c(Nc4c(Cl)cccc4Cl)nc3ccc12 |w:4.4|
Show InChI InChI=1S/C21H19Cl2N5O/c1-11-12-8-9-16-19(17(12)20(29)25-15(11)7-4-10-24)28(2)21(26-16)27-18-13(22)5-3-6-14(18)23/h3-9H,10,24H2,1-2H3,(H,25,29)(H,26,27)
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n/an/a 2n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of p56 Lck tyrosine kinase


J Med Chem 46: 1337-49 (2003)


Article DOI: 10.1021/jm020446l
BindingDB Entry DOI: 10.7270/Q2DN44FW
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM50126746
PNG
(2-(2,6-Dichloro-phenylamino)-7-(3-dimethylamino-pr...)
Show SMILES CN(C)CC=Cc1[nH]c(=O)c2c3n(C)c(Nc4c(Cl)cccc4Cl)nc3ccc2c1C |w:4.3|
Show InChI InChI=1S/C23H23Cl2N5O/c1-13-14-10-11-18-21(19(14)22(31)26-17(13)9-6-12-29(2)3)30(4)23(27-18)28-20-15(24)7-5-8-16(20)25/h5-11H,12H2,1-4H3,(H,26,31)(H,27,28)
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n/an/a 3n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of p56 Lck tyrosine kinase


J Med Chem 46: 1337-49 (2003)


Article DOI: 10.1021/jm020446l
BindingDB Entry DOI: 10.7270/Q2DN44FW
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM50126749
PNG
(2-(2,6-Dichloro-phenylamino)-1,6-dimethyl-7-(3-mor...)
Show SMILES Cc1c(C=CCN2CCOCC2)[nH]c(=O)c2c3n(C)c(Nc4c(Cl)cccc4Cl)nc3ccc12 |w:4.4|
Show InChI InChI=1S/C25H25Cl2N5O2/c1-15-16-8-9-20-23(31(2)25(29-20)30-22-17(26)5-3-6-18(22)27)21(16)24(33)28-19(15)7-4-10-32-11-13-34-14-12-32/h3-9H,10-14H2,1-2H3,(H,28,33)(H,29,30)
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n/an/a 4n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of p56 Lck tyrosine kinase


J Med Chem 46: 1337-49 (2003)


Article DOI: 10.1021/jm020446l
BindingDB Entry DOI: 10.7270/Q2DN44FW
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM50057000
PNG
(6-Chloro-3-hydroxy-2-methyl-1,1-dioxo-1,2-dihydro-...)
Show SMILES CN1C(=O)C(C(=O)Nc2ccc(Br)cc2Br)c2cc(Cl)ccc2S1(=O)=O
Show InChI InChI=1S/C16H11Br2ClN2O4S/c1-21-16(23)14(10-7-9(19)3-5-13(10)26(21,24)25)15(22)20-12-4-2-8(17)6-11(12)18/h2-7,14H,1H3,(H,20,22)
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n/an/a 7n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Concentration of drug that causes a 50% decrease in the maximal inhibition of Prostaglandin G/H synthase 2 activity as measured by PGE2 production('+...


J Med Chem 40: 980-9 (1997)


Article DOI: 10.1021/jm9607010
BindingDB Entry DOI: 10.7270/Q2WH2P37
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM50057004
PNG
(6-Chloro-3-hydroxy-2-methyl-1,1-dioxo-1,2-dihydro-...)
Show SMILES CN1C(=O)C(C(=O)Nc2ccccc2Cl)c2cc(Cl)ccc2S1(=O)=O
Show InChI InChI=1S/C16H12Cl2N2O4S/c1-20-16(22)14(15(21)19-12-5-3-2-4-11(12)18)10-8-9(17)6-7-13(10)25(20,23)24/h2-8,14H,1H3,(H,19,21)
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n/an/a 8n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Concentration of drug that causes a 50% decrease in the maximal inhibition of Prostaglandin G/H synthase 2 activity as measured by PGE2 production('+...


J Med Chem 40: 980-9 (1997)


Article DOI: 10.1021/jm9607010
BindingDB Entry DOI: 10.7270/Q2WH2P37
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM50126752
PNG
(2-(2,6-Dichloro-phenylamino)-7-(2-hydroxy-vinyl)-1...)
Show SMILES Cc1c(CC=O)[nH]c(=O)c2c3n(C)c(Nc4c(Cl)cccc4Cl)nc3ccc12
Show InChI InChI=1S/C20H16Cl2N4O2/c1-10-11-6-7-15-18(16(11)19(28)23-14(10)8-9-27)26(2)20(24-15)25-17-12(21)4-3-5-13(17)22/h3-7,9H,8H2,1-2H3,(H,23,28)(H,24,25)
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n/an/a 9n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of p56 Lck tyrosine kinase


J Med Chem 46: 1337-49 (2003)


Article DOI: 10.1021/jm020446l
BindingDB Entry DOI: 10.7270/Q2DN44FW
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM50056994
PNG
(6-Chloro-3-hydroxy-2-methyl-1,1-dioxo-1,2-dihydro-...)
Show SMILES CN1C(=O)C(C(=O)Nc2ccc(Cl)cc2Cl)c2cc(Cl)ccc2S1(=O)=O
Show InChI InChI=1S/C16H11Cl3N2O4S/c1-21-16(23)14(10-6-8(17)3-5-13(10)26(21,24)25)15(22)20-12-4-2-9(18)7-11(12)19/h2-7,14H,1H3,(H,20,22)
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n/an/a 9n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Concentration of drug that causes a 50% decrease in the maximal inhibition of Prostaglandin G/H synthase 2 activity as measured by PGE-2 production


J Med Chem 40: 980-9 (1997)


Article DOI: 10.1021/jm9607010
BindingDB Entry DOI: 10.7270/Q2WH2P37
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM50126743
PNG
(7-[3-(Benzyl-methyl-amino)-propenyl]-2-(2,6-dichlo...)
Show SMILES CN(CC=Cc1[nH]c(=O)c2c3n(C)c(Nc4c(Cl)cccc4Cl)nc3ccc2c1C)Cc1ccccc1 |w:3.2|
Show InChI InChI=1S/C29H27Cl2N5O/c1-18-20-14-15-24-27(36(3)29(33-24)34-26-21(30)11-7-12-22(26)31)25(20)28(37)32-23(18)13-8-16-35(2)17-19-9-5-4-6-10-19/h4-15H,16-17H2,1-3H3,(H,32,37)(H,33,34)
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n/an/a 10n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of p56 Lck tyrosine kinase


J Med Chem 46: 1337-49 (2003)


Article DOI: 10.1021/jm020446l
BindingDB Entry DOI: 10.7270/Q2DN44FW
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50116391
PNG
(2-(2,6-Dichloro-phenylamino)-6,7-dimethyl-1,8-dihy...)
Show SMILES Cc1[nH]c(=O)c2c3nc(Nc4c(Cl)cccc4Cl)[nH]c3ccc2c1C
Show InChI InChI=1S/C18H14Cl2N4O/c1-8-9(2)21-17(25)14-10(8)6-7-13-16(14)24-18(22-13)23-15-11(19)4-3-5-12(15)20/h3-7H,1-2H3,(H,21,25)(H2,22,23,24)
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n/an/a 12n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of c-SRC with 1 uM ATP


J Med Chem 45: 3394-405 (2002)


BindingDB Entry DOI: 10.7270/Q2CJ8CTW
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM50116401
PNG
(6,7-Dimethyl-2-(2,4,6-trichloro-phenylamino)-1,8-d...)
Show SMILES Cc1[nH]c(=O)c2c3nc(Nc4c(Cl)cc(Cl)cc4Cl)[nH]c3ccc2c1C
Show InChI InChI=1S/C18H13Cl3N4O/c1-7-8(2)22-17(26)14-10(7)3-4-13-16(14)25-18(23-13)24-15-11(20)5-9(19)6-12(15)21/h3-6H,1-2H3,(H,22,26)(H2,23,24,25)
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n/an/a 18n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against recombinant human p56 Lck tyrosine kinase


J Med Chem 45: 3394-405 (2002)


BindingDB Entry DOI: 10.7270/Q2CJ8CTW
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM50126734
PNG
(2-(2,6-Dichloro-phenylamino)-1,6,7-trimethyl-1,8-d...)
Show SMILES Cc1[nH]c(=O)c2c3n(C)c(Nc4c(Cl)cccc4Cl)nc3ccc2c1C
Show InChI InChI=1S/C19H16Cl2N4O/c1-9-10(2)22-18(26)15-11(9)7-8-14-17(15)25(3)19(23-14)24-16-12(20)5-4-6-13(16)21/h4-8H,1-3H3,(H,22,26)(H,23,24)
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n/an/a 23n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of p56 Lck tyrosine kinase


J Med Chem 46: 1337-49 (2003)


Article DOI: 10.1021/jm020446l
BindingDB Entry DOI: 10.7270/Q2DN44FW
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM50116405
PNG
(6,7-Dimethyl-2-(2,4,6-tribromo-phenylamino)-1,8-di...)
Show SMILES Cc1[nH]c(=O)c2c3nc(Nc4c(Br)cc(Br)cc4Br)[nH]c3ccc2c1C
Show InChI InChI=1S/C18H13Br3N4O/c1-7-8(2)22-17(26)14-10(7)3-4-13-16(14)25-18(23-13)24-15-11(20)5-9(19)6-12(15)21/h3-6H,1-2H3,(H,22,26)(H2,23,24,25)
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n/an/a 25n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against recombinant human p56 Lck tyrosine kinase


J Med Chem 45: 3394-405 (2002)


BindingDB Entry DOI: 10.7270/Q2CJ8CTW
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM50116391
PNG
(2-(2,6-Dichloro-phenylamino)-6,7-dimethyl-1,8-dihy...)
Show SMILES Cc1[nH]c(=O)c2c3nc(Nc4c(Cl)cccc4Cl)[nH]c3ccc2c1C
Show InChI InChI=1S/C18H14Cl2N4O/c1-8-9(2)21-17(25)14-10(8)6-7-13-16(14)24-18(22-13)23-15-11(19)4-3-5-12(15)20/h3-7H,1-2H3,(H,21,25)(H2,22,23,24)
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Boehringer Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against recombinant human p56 Lck tyrosine kinase


J Med Chem 45: 3394-405 (2002)


BindingDB Entry DOI: 10.7270/Q2CJ8CTW
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM50126736
PNG
(2-(2,6-Dichloro-phenylamino)-4-[(2-hydroxy-ethylam...)
Show SMILES Cc1[nH]c(=O)c2c3n(C)c(Nc4c(Cl)cccc4Cl)nc3c(CNCCO)cc2c1C
Show InChI InChI=1S/C22H23Cl2N5O2/c1-11-12(2)26-21(31)17-14(11)9-13(10-25-7-8-30)18-20(17)29(3)22(27-18)28-19-15(23)5-4-6-16(19)24/h4-6,9,25,30H,7-8,10H2,1-3H3,(H,26,31)(H,27,28)
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n/an/a 26n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of p56 Lck tyrosine kinase


J Med Chem 46: 1337-49 (2003)


Article DOI: 10.1021/jm020446l
BindingDB Entry DOI: 10.7270/Q2DN44FW
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM50126730
PNG
(2-(2,6-Dichloro-phenylamino)-6-(2-hydroxy-ethyl)-1...)
Show SMILES Cc1[nH]c(=O)c2c3n(C)c(Nc4c(Cl)cccc4Cl)nc3ccc2c1CCO
Show InChI InChI=1S/C20H18Cl2N4O2/c1-10-11(8-9-27)12-6-7-15-18(16(12)19(28)23-10)26(2)20(24-15)25-17-13(21)4-3-5-14(17)22/h3-7,27H,8-9H2,1-2H3,(H,23,28)(H,24,25)
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n/an/a 27n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of p56 Lck tyrosine kinase


J Med Chem 46: 1337-49 (2003)


Article DOI: 10.1021/jm020446l
BindingDB Entry DOI: 10.7270/Q2DN44FW
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM50116399
PNG
(2-(2-Chloro-6-methyl-phenylamino)-6,7-dimethyl-1,8...)
Show SMILES Cc1cccc(Cl)c1Nc1nc2c(ccc3c(C)c(C)[nH]c(=O)c23)[nH]1
Show InChI InChI=1S/C19H17ClN4O/c1-9-5-4-6-13(20)16(9)23-19-22-14-8-7-12-10(2)11(3)21-18(25)15(12)17(14)24-19/h4-8H,1-3H3,(H,21,25)(H2,22,23,24)
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n/an/a 27n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against recombinant human p56 Lck tyrosine kinase


J Med Chem 45: 3394-405 (2002)


BindingDB Entry DOI: 10.7270/Q2CJ8CTW
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM50126738
PNG
(2-(2,6-Dichloro-phenylamino)-1,7-dimethyl-6-(2-mor...)
Show SMILES Cc1[nH]c(=O)c2c3n(C)c(Nc4c(Cl)cccc4Cl)nc3ccc2c1CCN1CCOCC1
Show InChI InChI=1S/C24H25Cl2N5O2/c1-14-15(8-9-31-10-12-33-13-11-31)16-6-7-19-22(20(16)23(32)27-14)30(2)24(28-19)29-21-17(25)4-3-5-18(21)26/h3-7H,8-13H2,1-2H3,(H,27,32)(H,28,29)
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n/an/a 30n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of p56 Lck tyrosine kinase


J Med Chem 46: 1337-49 (2003)


Article DOI: 10.1021/jm020446l
BindingDB Entry DOI: 10.7270/Q2DN44FW
More data for this
Ligand-Target Pair
Intermediate conductance calcium-activated potassium channel protein 4


(Homo sapiens (Human))
BDBM200905
PNG
(US9533999, i-39)
Show SMILES Fc1ccc(CN2c3sccc3S(=O)(=O)CC2=O)cc1OC(F)(F)F
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n/an/a 39n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
HEK293 cells over-expressing human KCa3.1 are used to measure the effects of compounds in inhibiting the KCa3.1 channel function. The assay is based ...


US Patent US9533999 (2017)


BindingDB Entry DOI: 10.7270/Q21V5C4S
More data for this
Ligand-Target Pair
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM50057004
PNG
(6-Chloro-3-hydroxy-2-methyl-1,1-dioxo-1,2-dihydro-...)
Show SMILES CN1C(=O)C(C(=O)Nc2ccccc2Cl)c2cc(Cl)ccc2S1(=O)=O
Show InChI InChI=1S/C16H12Cl2N2O4S/c1-20-16(22)14(15(21)19-12-5-3-2-4-11(12)18)10-8-9(17)6-7-13(10)25(20,23)24/h2-8,14H,1H3,(H,19,21)
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n/an/a 41n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Concentration of drug that causes a 50% decrease in the maximal inhibition of Prostaglandin G/H synthase 1 activity as measured by PGE2 production('+...


J Med Chem 40: 980-9 (1997)


Article DOI: 10.1021/jm9607010
BindingDB Entry DOI: 10.7270/Q2WH2P37
More data for this
Ligand-Target Pair
Intermediate conductance calcium-activated potassium channel protein 4


(Homo sapiens (Human))
BDBM50019905
PNG
(CHEMBL3287210 | US9533999, ii-4)
Show SMILES CC(N1C(=O)CSc2cccnc12)c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C16H13F3N2OS/c1-10(11-4-2-5-12(8-11)16(17,18)19)21-14(22)9-23-13-6-3-7-20-15(13)21/h2-8,10H,9H2,1H3
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n/an/a 41n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
HEK293 cells over-expressing human KCa3.1 are used to measure the effects of compounds in inhibiting the KCa3.1 channel function. The assay is based ...


US Patent US9533999 (2017)


BindingDB Entry DOI: 10.7270/Q21V5C4S
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM50126748
PNG
(2-(2,6-Dichloro-phenylamino)-1,6-dimethyl-7-vinyl-...)
Show SMILES Cc1c(C=C)[nH]c(=O)c2c3n(C)c(Nc4c(Cl)cccc4Cl)nc3ccc12
Show InChI InChI=1S/C20H16Cl2N4O/c1-4-14-10(2)11-8-9-15-18(16(11)19(27)23-14)26(3)20(24-15)25-17-12(21)6-5-7-13(17)22/h4-9H,1H2,2-3H3,(H,23,27)(H,24,25)
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n/an/a 45n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of p56 Lck tyrosine kinase


J Med Chem 46: 1337-49 (2003)


Article DOI: 10.1021/jm020446l
BindingDB Entry DOI: 10.7270/Q2DN44FW
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM50056997
PNG
(3-Hydroxy-2-methyl-1-oxo-1,2-dihydro-isoquinoline-...)
Show SMILES CN1C(=O)C(C(=O)Nc2ccc(Cl)cc2)c2ccccc2C1=O
Show InChI InChI=1S/C17H13ClN2O3/c1-20-16(22)13-5-3-2-4-12(13)14(17(20)23)15(21)19-11-8-6-10(18)7-9-11/h2-9,14H,1H3,(H,19,21)
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n/an/a 46n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Concentration of drug that causes a 50% decrease in the maximal inhibition of Prostaglandin G/H synthase 2 activity as measured by PGE2 production('+...


J Med Chem 40: 980-9 (1997)


Article DOI: 10.1021/jm9607010
BindingDB Entry DOI: 10.7270/Q2WH2P37
More data for this
Ligand-Target Pair
Intermediate conductance calcium-activated potassium channel protein 4


(Homo sapiens (Human))
BDBM200937
PNG
(US9533999, ii-5)
Show SMILES FC(F)(F)c1cc(CN2C(=O)CSc3cccnc23)ccc1Cl
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n/an/a 46n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
HEK293 cells over-expressing human KCa3.1 are used to measure the effects of compounds in inhibiting the KCa3.1 channel function. The assay is based ...


US Patent US9533999 (2017)


BindingDB Entry DOI: 10.7270/Q21V5C4S
More data for this
Ligand-Target Pair
Intermediate conductance calcium-activated potassium channel protein 4


(Homo sapiens (Human))
BDBM200946
PNG
(US9533999, ii-8)
Show SMILES FC(F)(F)S(=O)(=O)c1cc(CN2C(=O)CSc3cccnc23)ccc1Cl
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n/an/a 47n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
HEK293 cells over-expressing human KCa3.1 are used to measure the effects of compounds in inhibiting the KCa3.1 channel function. The assay is based ...


US Patent US9533999 (2017)


BindingDB Entry DOI: 10.7270/Q21V5C4S
More data for this
Ligand-Target Pair
Intermediate conductance calcium-activated potassium channel protein 4


(Homo sapiens (Human))
BDBM50019903
PNG
(CHEMBL3287208 | US9533999, i-40)
Show SMILES Fc1ccc(CN2c3ccsc3S(=O)(=O)CC2=O)cc1OC(F)(F)F
Show InChI InChI=1S/C14H9F4NO4S2/c15-9-2-1-8(5-11(9)23-14(16,17)18)6-19-10-3-4-24-13(10)25(21,22)7-12(19)20/h1-5H,6-7H2
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n/an/a 48n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
HEK293 cells over-expressing human KCa3.1 are used to measure the effects of compounds in inhibiting the KCa3.1 channel function. The assay is based ...


US Patent US9533999 (2017)


BindingDB Entry DOI: 10.7270/Q21V5C4S
More data for this
Ligand-Target Pair
Intermediate conductance calcium-activated potassium channel protein 4


(Homo sapiens (Human))
BDBM50019900
PNG
(CHEMBL3287205 | US9533999, i-5)
Show SMILES Fc1ccc(CN2C(=O)CS(=O)(=O)c3cccnc23)cc1OC(F)(F)F
Show InChI InChI=1S/C15H10F4N2O4S/c16-10-4-3-9(6-11(10)25-15(17,18)19)7-21-13(22)8-26(23,24)12-2-1-5-20-14(12)21/h1-6H,7-8H2
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n/an/a 49n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
HEK293 cells over-expressing human KCa3.1 are used to measure the effects of compounds in inhibiting the KCa3.1 channel function. The assay is based ...


US Patent US9533999 (2017)


BindingDB Entry DOI: 10.7270/Q21V5C4S
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM50126756
PNG
(2-(2,6-Dichloro-phenylamino)-4-(2,6-difluoro-pyrid...)
Show SMILES Cc1[nH]c(=O)c2c3n(C)c(Nc4c(Cl)cccc4Cl)nc3c(cc2c1C)-c1ccc(F)nc1F
Show InChI InChI=1S/C24H17Cl2F2N5O/c1-10-11(2)29-23(34)18-13(10)9-14(12-7-8-17(27)30-22(12)28)19-21(18)33(3)24(31-19)32-20-15(25)5-4-6-16(20)26/h4-9H,1-3H3,(H,29,34)(H,31,32)
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n/an/a 50n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of p56 Lck tyrosine kinase


J Med Chem 46: 1337-49 (2003)


Article DOI: 10.1021/jm020446l
BindingDB Entry DOI: 10.7270/Q2DN44FW
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM50057001
PNG
(CHEMBL361563 | N-[6-(2,3-Difluoro-phenylsulfanyl)-...)
Show SMILES CS(=O)(=O)Nc1cc2CCC(=O)c2cc1Sc1cccc(F)c1F
Show InChI InChI=1S/C16H13F2NO3S2/c1-24(21,22)19-12-7-9-5-6-13(20)10(9)8-15(12)23-14-4-2-3-11(17)16(14)18/h2-4,7-8,19H,5-6H2,1H3
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n/an/a 50n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human Prostaglandin G/H synthase 2 at 10 ug/mL expressed as the mean percent inhibition of control PGE-2 production


J Med Chem 40: 980-9 (1997)


Article DOI: 10.1021/jm9607010
BindingDB Entry DOI: 10.7270/Q2WH2P37
More data for this
Ligand-Target Pair
Intermediate conductance calcium-activated potassium channel protein 4


(Homo sapiens (Human))
BDBM50019904
PNG
(CHEMBL3287209 | US9533999, ii-1)
Show SMILES FC(F)(F)Oc1cccc(CN2C(=O)CSc3cccnc23)c1
Show InChI InChI=1S/C15H11F3N2O2S/c16-15(17,18)22-11-4-1-3-10(7-11)8-20-13(21)9-23-12-5-2-6-19-14(12)20/h1-7H,8-9H2
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n/an/a 52n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
HEK293 cells over-expressing human KCa3.1 are used to measure the effects of compounds in inhibiting the KCa3.1 channel function. The assay is based ...


US Patent US9533999 (2017)


BindingDB Entry DOI: 10.7270/Q21V5C4S
More data for this
Ligand-Target Pair
Intermediate conductance calcium-activated potassium channel protein 4


(Homo sapiens (Human))
BDBM200942
PNG
(US9533999, ii-7)
Show SMILES FC(F)(F)Sc1cc(CN2C(=O)CSc3cccnc23)ccc1Cl
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n/an/a 52n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
HEK293 cells over-expressing human KCa3.1 are used to measure the effects of compounds in inhibiting the KCa3.1 channel function. The assay is based ...


US Patent US9533999 (2017)


BindingDB Entry DOI: 10.7270/Q21V5C4S
More data for this
Ligand-Target Pair
Intermediate conductance calcium-activated potassium channel protein 4


(Homo sapiens (Human))
BDBM200966
PNG
(US9533999, ii-17)
Show SMILES Fc1ccc(CN2c3scnc3SCC2=O)cc1OC(F)(F)F
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n/an/a 60n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
HEK293 cells over-expressing human KCa3.1 are used to measure the effects of compounds in inhibiting the KCa3.1 channel function. The assay is based ...


US Patent US9533999 (2017)


BindingDB Entry DOI: 10.7270/Q21V5C4S
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM50056995
PNG
(6-Chloro-3-hydroxy-2-methyl-1,1-dioxo-1,2-dihydro-...)
Show SMILES CN1C(=O)C(C(=O)Nc2ccc(Cl)cc2)c2cc(Cl)ccc2S1(=O)=O
Show InChI InChI=1S/C16H12Cl2N2O4S/c1-20-16(22)14(15(21)19-11-5-2-9(17)3-6-11)12-8-10(18)4-7-13(12)25(20,23)24/h2-8,14H,1H3,(H,19,21)
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n/an/a 64n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Concentration of drug that causes a 50% decrease in the maximal inhibition of Prostaglandin G/H synthase 2 activity as measured by PGE2 production('+...


J Med Chem 40: 980-9 (1997)


Article DOI: 10.1021/jm9607010
BindingDB Entry DOI: 10.7270/Q2WH2P37
More data for this
Ligand-Target Pair
Intermediate conductance calcium-activated potassium channel protein 4


(Homo sapiens (Human))
BDBM50019906
PNG
(CHEMBL3287211 | US9533999, ii-11)
Show SMILES OCc1ccc2SCC(=O)N(Cc3ccc(Cl)c(c3)C(F)(F)F)c2n1
Show InChI InChI=1S/C16H12ClF3N2O2S/c17-12-3-1-9(5-11(12)16(18,19)20)6-22-14(24)8-25-13-4-2-10(7-23)21-15(13)22/h1-5,23H,6-8H2
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n/an/a 66n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
HEK293 cells over-expressing human KCa3.1 are used to measure the effects of compounds in inhibiting the KCa3.1 channel function. The assay is based ...


US Patent US9533999 (2017)


BindingDB Entry DOI: 10.7270/Q21V5C4S
More data for this
Ligand-Target Pair
Intermediate conductance calcium-activated potassium channel protein 4


(Homo sapiens (Human))
BDBM200973
PNG
(US9533999, ii-23)
Show SMILES CC(N1c2nc(C)sc2SCC1=O)c1cccc(c1)C(F)(F)F
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n/an/a 67n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
HEK293 cells over-expressing human KCa3.1 are used to measure the effects of compounds in inhibiting the KCa3.1 channel function. The assay is based ...


US Patent US9533999 (2017)


BindingDB Entry DOI: 10.7270/Q21V5C4S
More data for this
Ligand-Target Pair
Intermediate conductance calcium-activated potassium channel protein 4


(Homo sapiens (Human))
BDBM200904
PNG
(US9533999, i-38)
Show SMILES CC(N1c2sccc2S(=O)(=O)CC1=O)c1cccc(c1)C(F)(F)F
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n/an/a 71n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
HEK293 cells over-expressing human KCa3.1 are used to measure the effects of compounds in inhibiting the KCa3.1 channel function. The assay is based ...


US Patent US9533999 (2017)


BindingDB Entry DOI: 10.7270/Q21V5C4S
More data for this
Ligand-Target Pair
Intermediate conductance calcium-activated potassium channel protein 4


(Homo sapiens (Human))
BDBM200971
PNG
(US9533999, ii-22)
Show SMILES Cc1nc2N(Cc3cccc(c3)C(F)(F)F)C(=O)CSc2s1
PDB

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Boehringer Ingelheim International GmbH

US Patent


Assay Description
HEK293 cells over-expressing human KCa3.1 are used to measure the effects of compounds in inhibiting the KCa3.1 channel function. The assay is based ...


US Patent US9533999 (2017)


BindingDB Entry DOI: 10.7270/Q21V5C4S
More data for this
Ligand-Target Pair
Intermediate conductance calcium-activated potassium channel protein 4


(Homo sapiens (Human))
BDBM200855
PNG
(US9533999, i-12)
Show SMILES FC(F)(F)Oc1cc(CN2C(=O)CS(=O)(=O)c3cccnc23)ccc1Cl
PDB

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Boehringer Ingelheim International GmbH

US Patent


Assay Description
HEK293 cells over-expressing human KCa3.1 are used to measure the effects of compounds in inhibiting the KCa3.1 channel function. The assay is based ...


US Patent US9533999 (2017)


BindingDB Entry DOI: 10.7270/Q21V5C4S
More data for this
Ligand-Target Pair
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM50056994
PNG
(6-Chloro-3-hydroxy-2-methyl-1,1-dioxo-1,2-dihydro-...)
Show SMILES CN1C(=O)C(C(=O)Nc2ccc(Cl)cc2Cl)c2cc(Cl)ccc2S1(=O)=O
Show InChI InChI=1S/C16H11Cl3N2O4S/c1-21-16(23)14(10-6-8(17)3-5-13(10)26(21,24)25)15(22)20-12-4-2-9(18)7-11(12)19/h2-7,14H,1H3,(H,20,22)
PDB

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n/an/a 80n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Concentration of drug that causes a 50% decrease in the maximal inhibition of Prostaglandin G/H synthase 1 activity as measured by PGE-2 production


J Med Chem 40: 980-9 (1997)


Article DOI: 10.1021/jm9607010
BindingDB Entry DOI: 10.7270/Q2WH2P37
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM50126731
PNG
(3-[2-(2,6-Dichloro-phenylamino)-1,6-dimethyl-9-oxo...)
Show SMILES COC(=O)C=Cc1[nH]c(=O)c2c3n(C)c(Nc4c(Cl)cccc4Cl)nc3ccc2c1C |w:4.3|
Show InChI InChI=1S/C22H18Cl2N4O3/c1-11-12-7-8-16-20(18(12)21(30)25-15(11)9-10-17(29)31-3)28(2)22(26-16)27-19-13(23)5-4-6-14(19)24/h4-10H,1-3H3,(H,25,30)(H,26,27)
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n/an/a 86n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of p56 Lck tyrosine kinase


J Med Chem 46: 1337-49 (2003)


Article DOI: 10.1021/jm020446l
BindingDB Entry DOI: 10.7270/Q2DN44FW
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM50126759
PNG
(2-(2,6-Dichloro-phenylamino)-1,7-dimethyl-9-oxo-8,...)
Show SMILES COC(=O)c1c(C)[nH]c(=O)c2c3n(C)c(Nc4c(Cl)cccc4Cl)nc3ccc12
Show InChI InChI=1S/C20H16Cl2N4O3/c1-9-14(19(28)29-3)10-7-8-13-17(15(10)18(27)23-9)26(2)20(24-13)25-16-11(21)5-4-6-12(16)22/h4-8H,1-3H3,(H,23,27)(H,24,25)
PDB

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n/an/a 87n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of p56 Lck tyrosine kinase


J Med Chem 46: 1337-49 (2003)


Article DOI: 10.1021/jm020446l
BindingDB Entry DOI: 10.7270/Q2DN44FW
More data for this
Ligand-Target Pair
Intermediate conductance calcium-activated potassium channel protein 4


(Homo sapiens (Human))
BDBM200862
PNG
(US9533999, i-18)
Show SMILES COC(=O)c1ccc2c(n1)N(Cc1ccc(F)c(OC(F)(F)F)c1)C(=O)CS2(=O)=O
PDB

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Boehringer Ingelheim International GmbH

US Patent


Assay Description
HEK293 cells over-expressing human KCa3.1 are used to measure the effects of compounds in inhibiting the KCa3.1 channel function. The assay is based ...


US Patent US9533999 (2017)


BindingDB Entry DOI: 10.7270/Q21V5C4S
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM50029616
PNG
(5-(4-Fluoro-phenyl)-1-(4-methanesulfonyl-phenyl)-3...)
Show SMILES CS(=O)(=O)c1ccc(cc1)-n1nc(cc1-c1ccc(F)cc1)C(F)(F)F
Show InChI InChI=1S/C17H12F4N2O2S/c1-26(24,25)14-8-6-13(7-9-14)23-15(10-16(22-23)17(19,20)21)11-2-4-12(18)5-3-11/h2-10H,1H3
PDB
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human Prostaglandin G/H synthase 2 at 10 ug/mL expressed as the mean percent inhibition of control PGE-2 production


J Med Chem 40: 980-9 (1997)


Article DOI: 10.1021/jm9607010
BindingDB Entry DOI: 10.7270/Q2WH2P37
More data for this
Ligand-Target Pair
Intermediate conductance calcium-activated potassium channel protein 4


(Homo sapiens (Human))
BDBM200858
PNG
(US9533999, i-15)
Show SMILES Fc1ccc(CN2C(=O)CS(=O)(=O)c3cc(Cl)cnc23)cc1OC(F)(F)F
PDB

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Boehringer Ingelheim International GmbH

US Patent


Assay Description
HEK293 cells over-expressing human KCa3.1 are used to measure the effects of compounds in inhibiting the KCa3.1 channel function. The assay is based ...


US Patent US9533999 (2017)


BindingDB Entry DOI: 10.7270/Q21V5C4S
More data for this
Ligand-Target Pair
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