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Compile Data Set for Download or QSAR

Found 207 hits from Elan Pharmaceuticals, Inc.   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50222653
PNG
((S)-alpha-[[[4-bromo-5-[(2-chlorobenzoyl)amino]-1H...)
Show SMILES COC(=O)[C@@H](NC(=O)c1[nH]nc(NC(=O)c2ccccc2Cl)c1Br)c1ccccc1
Show InChI InChI=1S/C20H16BrClN4O4/c1-30-20(29)15(11-7-3-2-4-8-11)23-19(28)16-14(21)17(26-25-16)24-18(27)12-9-5-6-10-13(12)22/h2-10,15H,1H3,(H,23,28)(H2,24,25,26,27)/t15-/m0/s1
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73n/an/an/an/an/an/an/an/a



Elan Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]DAKA from human bradykinin B1 receptor in IL1beta stimulated IMR90 cells


J Med Chem 50: 5161-7 (2007)


Article DOI: 10.1021/jm051292n
BindingDB Entry DOI: 10.7270/Q2G73DF9
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50222669
PNG
(4-bromo-5-[(2-chlorobenzoyl)amino]-N-[2-(4-pyridin...)
Show SMILES Clc1ccccc1C(=O)Nc1[nH]nc(C(=O)NCCc2ccncc2)c1Br
Show InChI InChI=1S/C18H15BrClN5O2/c19-14-15(18(27)22-10-7-11-5-8-21-9-6-11)24-25-16(14)23-17(26)12-3-1-2-4-13(12)20/h1-6,8-9H,7,10H2,(H,22,27)(H2,23,24,25,26)
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120n/an/an/an/an/an/an/an/a



Elan Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]DAKA from human bradykinin B1 receptor in IL1beta stimulated IMR90 cells


J Med Chem 50: 5161-7 (2007)


Article DOI: 10.1021/jm051292n
BindingDB Entry DOI: 10.7270/Q2G73DF9
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50222657
PNG
(4-bromo-5-[(2-chlorobenzoyl)amino]-N-phenyl-1H-pyr...)
Show SMILES Clc1ccccc1C(=O)Nc1[nH]nc(C(=O)Nc2ccccc2)c1Br
Show InChI InChI=1S/C17H12BrClN4O2/c18-13-14(17(25)20-10-6-2-1-3-7-10)22-23-15(13)21-16(24)11-8-4-5-9-12(11)19/h1-9H,(H,20,25)(H2,21,22,23,24)
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200n/an/an/an/an/an/an/an/a



Elan Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]DAKA from human bradykinin B1 receptor in IL1beta stimulated IMR90 cells


J Med Chem 50: 5161-7 (2007)


Article DOI: 10.1021/jm051292n
BindingDB Entry DOI: 10.7270/Q2G73DF9
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50222656
PNG
(4-bromo-5-[(2-chlorobenzoyl)amino]-N-[4-[2-(4,5-di...)
Show SMILES Clc1ccccc1C(=O)Nc1n[nH]c(C(=O)Nc2ccc(CCC3=NCCN3)cc2)c1Br
Show InChI InChI=1S/C22H20BrClN6O2/c23-18-19(29-30-20(18)28-21(31)15-3-1-2-4-16(15)24)22(32)27-14-8-5-13(6-9-14)7-10-17-25-11-12-26-17/h1-6,8-9H,7,10-12H2,(H,25,26)(H,27,32)(H2,28,29,30,31)
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n/an/a 0.0750n/an/an/an/an/an/a



Elan Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human bradykinin B1 receptor in IL1beta stimulated IMR90 cells by FLIPR assay


J Med Chem 50: 5161-7 (2007)


Article DOI: 10.1021/jm051292n
BindingDB Entry DOI: 10.7270/Q2G73DF9
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50222678
PNG
(4-bromo-5-(2-chlorobenzamido)-N-(2-(1'-methyl-1,4'...)
Show SMILES CN1CCC(CC1)N1CCC(CCNC(=O)c2n[nH]c(NC(=O)c3ccccc3Cl)c2Br)CC1
Show InChI InChI=1S/C24H32BrClN6O2/c1-31-12-9-17(10-13-31)32-14-7-16(8-15-32)6-11-27-24(34)21-20(25)22(30-29-21)28-23(33)18-4-2-3-5-19(18)26/h2-5,16-17H,6-15H2,1H3,(H,27,34)(H2,28,29,30,33)
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n/an/a 1.80n/an/an/an/an/an/a



Elan Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human bradykinin B1 receptor in IL1beta stimulated IMR90 cells by FLIPR assay


J Med Chem 50: 5161-7 (2007)


Article DOI: 10.1021/jm051292n
BindingDB Entry DOI: 10.7270/Q2G73DF9
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50222658
PNG
(4-bromo-5-[(2-chlorobenzoyl)amino]-N-[2-[1-(4-pyri...)
Show SMILES Clc1ccccc1C(=O)Nc1[nH]nc(C(=O)NCCC2CCN(CC2)c2ccncc2)c1Br
Show InChI InChI=1S/C23H24BrClN6O2/c24-19-20(29-30-21(19)28-22(32)17-3-1-2-4-18(17)25)23(33)27-12-5-15-8-13-31(14-9-15)16-6-10-26-11-7-16/h1-4,6-7,10-11,15H,5,8-9,12-14H2,(H,27,33)(H2,28,29,30,32)
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n/an/a 3n/an/an/an/an/an/a



Elan Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human bradykinin B1 receptor in IL1beta stimulated IMR90 cells by FLIPR assay


J Med Chem 50: 5161-7 (2007)


Article DOI: 10.1021/jm051292n
BindingDB Entry DOI: 10.7270/Q2G73DF9
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50222676
PNG
(4-bromo-5-[(2-chlorobenzoyl)amino]-1-phenyl-N-[2-[...)
Show SMILES Clc1ccccc1C(=O)Nc1c(Br)c(nn1-c1ccccc1)C(=O)NCCC1CCN(CC1)c1ccncc1
Show InChI InChI=1S/C29H28BrClN6O2/c30-25-26(29(39)33-17-10-20-13-18-36(19-14-20)21-11-15-32-16-12-21)35-37(22-6-2-1-3-7-22)27(25)34-28(38)23-8-4-5-9-24(23)31/h1-9,11-12,15-16,20H,10,13-14,17-19H2,(H,33,39)(H,34,38)
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n/an/a 3.5n/an/an/an/an/an/a



Elan Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human bradykinin B1 receptor in IL1beta stimulated IMR90 cells by FLIPR assay


J Med Chem 50: 5161-7 (2007)


Article DOI: 10.1021/jm051292n
BindingDB Entry DOI: 10.7270/Q2G73DF9
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50222663
PNG
(4-chloro-5-[(2-chlorobenzoyl)amino]-N-[2-[1-(4-pyr...)
Show SMILES Clc1c(NC(=O)c2ccccc2Cl)[nH]nc1C(=O)NCCC1CCN(CC1)c1ccncc1
Show InChI InChI=1S/C23H24Cl2N6O2/c24-18-4-2-1-3-17(18)22(32)28-21-19(25)20(29-30-21)23(33)27-12-5-15-8-13-31(14-9-15)16-6-10-26-11-7-16/h1-4,6-7,10-11,15H,5,8-9,12-14H2,(H,27,33)(H2,28,29,30,32)
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n/an/a 3.90n/an/an/an/an/an/a



Elan Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human bradykinin B1 receptor in IL1beta stimulated IMR90 cells by FLIPR assay


J Med Chem 50: 5161-7 (2007)


Article DOI: 10.1021/jm051292n
BindingDB Entry DOI: 10.7270/Q2G73DF9
More data for this
Ligand-Target Pair
c-Jun N-terminal kinase, JNK


(Homo sapiens (human))
BDBM50338292
PNG
(CHEMBL1682014 | N-(4-chloro-3-(1H-1,2,4-triazol-5-...)
Show SMILES Clc1csc(NC(=O)CN2C(=O)CCc3ccccc23)c1-c1nnc[nH]1
Show InChI InChI=1S/C17H14ClN5O2S/c18-11-8-26-17(15(11)16-19-9-20-22-16)21-13(24)7-23-12-4-2-1-3-10(12)5-6-14(23)25/h1-4,8-9H,5-7H2,(H,21,24)(H,19,20,22)
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n/an/a 4n/an/an/an/an/an/a



Elan Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant JNK1 after 60 mins by TR-FRET assay


Bioorg Med Chem Lett 21: 1838-43 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.046
BindingDB Entry DOI: 10.7270/Q2Q52PX0
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50338194
PNG
((2S)-3-(4-(dimethylcarbamoyloxy)phenyl)-2-(2-(ethy...)
Show SMILES CCCN(CC)c1ncc(c(N[C@@H](Cc2ccc(OC(=O)N(C)C)cc2)C(O)=O)n1)-c1ccccc1C
Show InChI InChI=1S/C28H35N5O4/c1-6-16-33(7-2)27-29-18-23(22-11-9-8-10-19(22)3)25(31-27)30-24(26(34)35)17-20-12-14-21(15-13-20)37-28(36)32(4)5/h8-15,18,24H,6-7,16-17H2,1-5H3,(H,34,35)(H,29,30,31)/t24-/m0/s1
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n/an/a 4.90n/an/an/an/an/an/a



Elan Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of integrin alpha4beta1-mediated Jurkat cell adhesion to VCAM-1 by FACS analysis


Bioorg Med Chem Lett 21: 1741-3 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.075
BindingDB Entry DOI: 10.7270/Q2N58NM6
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 10


(Homo sapiens (human))
BDBM50338292
PNG
(CHEMBL1682014 | N-(4-chloro-3-(1H-1,2,4-triazol-5-...)
Show SMILES Clc1csc(NC(=O)CN2C(=O)CCc3ccccc23)c1-c1nnc[nH]1
Show InChI InChI=1S/C17H14ClN5O2S/c18-11-8-26-17(15(11)16-19-9-20-22-16)21-13(24)7-23-12-4-2-1-3-10(12)5-6-14(23)25/h1-4,8-9H,5-7H2,(H,21,24)(H,19,20,22)
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n/an/a 5n/an/an/an/an/an/a



Elan Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant JNK3 after 60 mins by TR-FRET assay


Bioorg Med Chem Lett 21: 1838-43 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.046
BindingDB Entry DOI: 10.7270/Q2Q52PX0
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50338182
PNG
((2S)-3-(4-(dimethylcarbamoyloxy)phenyl)-2-(5-(3-me...)
Show SMILES CN(C)C(=O)Oc1ccc(C[C@H](Nc2ncncc2-c2sccc2C)C(O)=O)cc1
Show InChI InChI=1S/C21H22N4O4S/c1-13-8-9-30-18(13)16-11-22-12-23-19(16)24-17(20(26)27)10-14-4-6-15(7-5-14)29-21(28)25(2)3/h4-9,11-12,17H,10H2,1-3H3,(H,26,27)(H,22,23,24)/t17-/m0/s1
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n/an/a 5n/an/an/an/an/an/a



Elan Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of integrin alpha4beta1-mediated Jurkat cell adhesion to VCAM-1 by FACS analysis


Bioorg Med Chem Lett 21: 1741-3 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.075
BindingDB Entry DOI: 10.7270/Q2N58NM6
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50222668
PNG
(CHEMBL243679 | rac-4-bromo-5-[(2-chlorobenzoyl)ami...)
Show SMILES Clc1ccccc1C(=O)Nc1n[nH]c(C(=O)NC2N=C(c3ccccc3)c3ccccc3NC2=O)c1Br
Show InChI InChI=1S/C26H18BrClN6O3/c27-19-21(33-34-22(19)31-24(35)15-10-4-6-12-17(15)28)25(36)32-23-26(37)29-18-13-7-5-11-16(18)20(30-23)14-8-2-1-3-9-14/h1-13,23H,(H,29,37)(H,32,36)(H2,31,33,34,35)
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n/an/a 5.20n/an/an/an/an/an/a



Elan Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human bradykinin B1 receptor in IL1beta stimulated IMR90 cells by FLIPR assay


J Med Chem 50: 5161-7 (2007)


Article DOI: 10.1021/jm051292n
BindingDB Entry DOI: 10.7270/Q2G73DF9
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50338192
PNG
((2S)-3-(4-(dimethylcarbamoyloxy)phenyl)-2-(2-(ethy...)
Show SMILES CCN(C)c1ncc(c(N[C@@H](Cc2ccc(OC(=O)N(C)C)cc2)C(O)=O)n1)-c1ccccc1C
Show InChI InChI=1S/C26H31N5O4/c1-6-31(5)25-27-16-21(20-10-8-7-9-17(20)2)23(29-25)28-22(24(32)33)15-18-11-13-19(14-12-18)35-26(34)30(3)4/h7-14,16,22H,6,15H2,1-5H3,(H,32,33)(H,27,28,29)/t22-/m0/s1
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n/an/a 5.30n/an/an/an/an/an/a



Elan Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of integrin alpha4beta1-mediated Jurkat cell adhesion to VCAM-1 by FACS analysis


Bioorg Med Chem Lett 21: 1741-3 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.075
BindingDB Entry DOI: 10.7270/Q2N58NM6
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50338193
PNG
((2S)-2-(2-(diethylamino)-5-ortho-tolylpyrimidin-4-...)
Show SMILES CCN(CC)c1ncc(c(N[C@@H](Cc2ccc(OC(=O)N(C)C)cc2)C(O)=O)n1)-c1ccccc1C
Show InChI InChI=1S/C27H33N5O4/c1-6-32(7-2)26-28-17-22(21-11-9-8-10-18(21)3)24(30-26)29-23(25(33)34)16-19-12-14-20(15-13-19)36-27(35)31(4)5/h8-15,17,23H,6-7,16H2,1-5H3,(H,33,34)(H,28,29,30)/t23-/m0/s1
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n/an/a 5.70n/an/an/an/an/an/a



Elan Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of integrin alpha4beta1-mediated Jurkat cell adhesion to VCAM-1 by FACS analysis


Bioorg Med Chem Lett 21: 1741-3 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.075
BindingDB Entry DOI: 10.7270/Q2N58NM6
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 10


(Homo sapiens (human))
BDBM50338293
PNG
(CHEMBL1682015 | N-(4-cyano-3-(1H-1,2,4-triazol-5-y...)
Show SMILES O=C(CN1C(=O)CCc2ccccc12)Nc1scc(C#N)c1-c1nnc[nH]1
Show InChI InChI=1S/C18H14N6O2S/c19-7-12-9-27-18(16(12)17-20-10-21-23-17)22-14(25)8-24-13-4-2-1-3-11(13)5-6-15(24)26/h1-4,9-10H,5-6,8H2,(H,22,25)(H,20,21,23)
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n/an/a 6n/an/an/an/an/an/a



Elan Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant JNK3 after 60 mins by TR-FRET assay


Bioorg Med Chem Lett 21: 1838-43 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.046
BindingDB Entry DOI: 10.7270/Q2Q52PX0
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50338187
PNG
((2S)-3-(4-(dimethylcarbamoyloxy)phenyl)-2-(2-(isob...)
Show SMILES CC(C)CN(C)c1ncc(c(N[C@@H](Cc2ccc(OC(=O)N(C)C)cc2)C(O)=O)n1)-c1ccccc1C
Show InChI InChI=1S/C28H35N5O4/c1-18(2)17-33(6)27-29-16-23(22-10-8-7-9-19(22)3)25(31-27)30-24(26(34)35)15-20-11-13-21(14-12-20)37-28(36)32(4)5/h7-14,16,18,24H,15,17H2,1-6H3,(H,34,35)(H,29,30,31)/t24-/m0/s1
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n/an/a 7n/an/an/an/an/an/a



Elan Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of integrin alpha4beta1-mediated Jurkat cell adhesion to VCAM-1 by FACS analysis


Bioorg Med Chem Lett 21: 1741-3 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.075
BindingDB Entry DOI: 10.7270/Q2N58NM6
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 10


(Homo sapiens (human))
BDBM50338264
PNG
(CHEMBL1682018 | N-(4-cyano-3-(1H-1,2,4-triazol-5-y...)
Show SMILES O=C(Cc1cccc2cnccc12)Nc1scc(C#N)c1-c1nnc[nH]1
Show InChI InChI=1S/C18H12N6OS/c19-7-13-9-26-18(16(13)17-21-10-22-24-17)23-15(25)6-11-2-1-3-12-8-20-5-4-14(11)12/h1-5,8-10H,6H2,(H,23,25)(H,21,22,24)
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n/an/a 7n/an/an/an/an/an/a



Elan Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant JNK3 after 60 mins by TR-FRET assay


Bioorg Med Chem Lett 21: 1838-43 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.046
BindingDB Entry DOI: 10.7270/Q2Q52PX0
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 9


(Homo sapiens (human))
BDBM50338293
PNG
(CHEMBL1682015 | N-(4-cyano-3-(1H-1,2,4-triazol-5-y...)
Show SMILES O=C(CN1C(=O)CCc2ccccc12)Nc1scc(C#N)c1-c1nnc[nH]1
Show InChI InChI=1S/C18H14N6O2S/c19-7-12-9-27-18(16(12)17-20-10-21-23-17)22-14(25)8-24-13-4-2-1-3-11(13)5-6-15(24)26/h1-4,9-10H,5-6,8H2,(H,22,25)(H,20,21,23)
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n/an/a 8n/an/an/an/an/an/a



Elan Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant JNK2 after 60 mins by TR-FRET assay


Bioorg Med Chem Lett 21: 1838-43 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.046
BindingDB Entry DOI: 10.7270/Q2Q52PX0
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50338184
PNG
((S)-2-(2-(cyclohexyl(methyl)amino)quinazolin-4-yla...)
Show SMILES CN(C)C(=O)Oc1ccc(C[C@H](Nc2nc(nc3ccccc23)N(C)C2CCCCC2)C(O)=O)cc1
Show InChI InChI=1S/C27H33N5O4/c1-31(2)27(35)36-20-15-13-18(14-16-20)17-23(25(33)34)28-24-21-11-7-8-12-22(21)29-26(30-24)32(3)19-9-5-4-6-10-19/h7-8,11-16,19,23H,4-6,9-10,17H2,1-3H3,(H,33,34)(H,28,29,30)/t23-/m0/s1
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n/an/a 8n/an/an/an/an/an/a



Elan Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of integrin alpha4beta1-mediated Jurkat cell adhesion to VCAM-1 by FACS analysis


Bioorg Med Chem Lett 21: 1741-3 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.075
BindingDB Entry DOI: 10.7270/Q2N58NM6
More data for this
Ligand-Target Pair
c-Jun N-terminal kinase, JNK


(Homo sapiens (human))
BDBM50338293
PNG
(CHEMBL1682015 | N-(4-cyano-3-(1H-1,2,4-triazol-5-y...)
Show SMILES O=C(CN1C(=O)CCc2ccccc12)Nc1scc(C#N)c1-c1nnc[nH]1
Show InChI InChI=1S/C18H14N6O2S/c19-7-12-9-27-18(16(12)17-20-10-21-23-17)22-14(25)8-24-13-4-2-1-3-11(13)5-6-15(24)26/h1-4,9-10H,5-6,8H2,(H,22,25)(H,20,21,23)
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n/an/a 9n/an/an/an/an/an/a



Elan Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant JNK1 after 60 mins by TR-FRET assay


Bioorg Med Chem Lett 21: 1838-43 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.046
BindingDB Entry DOI: 10.7270/Q2Q52PX0
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 9


(Homo sapiens (human))
BDBM50338292
PNG
(CHEMBL1682014 | N-(4-chloro-3-(1H-1,2,4-triazol-5-...)
Show SMILES Clc1csc(NC(=O)CN2C(=O)CCc3ccccc23)c1-c1nnc[nH]1
Show InChI InChI=1S/C17H14ClN5O2S/c18-11-8-26-17(15(11)16-19-9-20-22-16)21-13(24)7-23-12-4-2-1-3-10(12)5-6-14(23)25/h1-4,8-9H,5-7H2,(H,21,24)(H,19,20,22)
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n/an/a 9n/an/an/an/an/an/a



Elan Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant JNK2 after 60 mins by TR-FRET assay


Bioorg Med Chem Lett 21: 1838-43 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.046
BindingDB Entry DOI: 10.7270/Q2Q52PX0
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50222660
PNG
(5-[(2-chlorobenzoyl)amino]-4-methyl-N-[2-[1-(4-pyr...)
Show SMILES Cc1c(NC(=O)c2ccccc2Cl)[nH]nc1C(=O)NCCC1CCN(CC1)c1ccncc1
Show InChI InChI=1S/C24H27ClN6O2/c1-16-21(29-30-22(16)28-23(32)19-4-2-3-5-20(19)25)24(33)27-13-6-17-9-14-31(15-10-17)18-7-11-26-12-8-18/h2-5,7-8,11-12,17H,6,9-10,13-15H2,1H3,(H,27,33)(H2,28,29,30,32)
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n/an/a 9.30n/an/an/an/an/an/a



Elan Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human bradykinin B1 receptor in IL1beta stimulated IMR90 cells by FLIPR assay


J Med Chem 50: 5161-7 (2007)


Article DOI: 10.1021/jm051292n
BindingDB Entry DOI: 10.7270/Q2G73DF9
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50338189
PNG
((2S)-2-(2-(cyclobutyl(methyl)amino)-5-ortho-tolylp...)
Show SMILES CN(C)C(=O)Oc1ccc(C[C@H](Nc2nc(ncc2-c2ccccc2C)N(C)C2CCC2)C(O)=O)cc1
Show InChI InChI=1S/C28H33N5O4/c1-18-8-5-6-11-22(18)23-17-29-27(33(4)20-9-7-10-20)31-25(23)30-24(26(34)35)16-19-12-14-21(15-13-19)37-28(36)32(2)3/h5-6,8,11-15,17,20,24H,7,9-10,16H2,1-4H3,(H,34,35)(H,29,30,31)/t24-/m0/s1
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n/an/a 10n/an/an/an/an/an/a



Elan Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of integrin alpha4beta1-mediated Jurkat cell adhesion to VCAM-1 by FACS analysis


Bioorg Med Chem Lett 21: 1741-3 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.075
BindingDB Entry DOI: 10.7270/Q2N58NM6
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50222687
PNG
(4-bromo-N-(2,3-dihydro-2-oxo-5-phenyl-1H-1,4-benzo...)
Show SMILES Fc1ccccc1C(=O)Nc1n[nH]c(C(=O)NC2N=C(c3ccccc3)c3ccccc3NC2=O)c1Br
Show InChI InChI=1S/C26H18BrFN6O3/c27-19-21(33-34-22(19)31-24(35)15-10-4-6-12-17(15)28)25(36)32-23-26(37)29-18-13-7-5-11-16(18)20(30-23)14-8-2-1-3-9-14/h1-13,23H,(H,29,37)(H,32,36)(H2,31,33,34,35)
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n/an/a 10n/an/an/an/an/an/a



Elan Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human bradykinin B1 receptor in IL1beta stimulated IMR90 cells by FLIPR assay


J Med Chem 50: 5161-7 (2007)


Article DOI: 10.1021/jm051292n
BindingDB Entry DOI: 10.7270/Q2G73DF9
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 10


(Homo sapiens (human))
BDBM50338263
PNG
(CHEMBL1682017 | N-(4-chloro-3-(1H-1,2,4-triazol-5-...)
Show SMILES Clc1csc(NC(=O)Cc2cccc3cnccc23)c1-c1nnc[nH]1
Show InChI InChI=1S/C17H12ClN5OS/c18-13-8-25-17(15(13)16-20-9-21-23-16)22-14(24)6-10-2-1-3-11-7-19-5-4-12(10)11/h1-5,7-9H,6H2,(H,22,24)(H,20,21,23)
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n/an/a 11n/an/an/an/an/an/a



Elan Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant JNK3 after 60 mins by TR-FRET assay


Bioorg Med Chem Lett 21: 1838-43 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.046
BindingDB Entry DOI: 10.7270/Q2Q52PX0
More data for this
Ligand-Target Pair
c-Jun N-terminal kinase, JNK


(Homo sapiens (human))
BDBM50338264
PNG
(CHEMBL1682018 | N-(4-cyano-3-(1H-1,2,4-triazol-5-y...)
Show SMILES O=C(Cc1cccc2cnccc12)Nc1scc(C#N)c1-c1nnc[nH]1
Show InChI InChI=1S/C18H12N6OS/c19-7-13-9-26-18(16(13)17-21-10-22-24-17)23-15(25)6-11-2-1-3-12-8-20-5-4-14(11)12/h1-5,8-10H,6H2,(H,23,25)(H,21,22,24)
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n/an/a 11n/an/an/an/an/an/a



Elan Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant JNK1 after 60 mins by TR-FRET assay


Bioorg Med Chem Lett 21: 1838-43 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.046
BindingDB Entry DOI: 10.7270/Q2Q52PX0
More data for this
Ligand-Target Pair
c-Jun N-terminal kinase, JNK


(Homo sapiens (human))
BDBM50338267
PNG
(CHEMBL1682021 | N-(4-cyano-3-(1H-1,2,4-triazol-5-y...)
Show SMILES O=C(Cc1cccc2ncccc12)Nc1scc(C#N)c1-c1nnc[nH]1
Show InChI InChI=1S/C18H12N6OS/c19-8-12-9-26-18(16(12)17-21-10-22-24-17)23-15(25)7-11-3-1-5-14-13(11)4-2-6-20-14/h1-6,9-10H,7H2,(H,23,25)(H,21,22,24)
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n/an/a 12n/an/an/an/an/an/a



Elan Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant JNK1 after 60 mins by TR-FRET assay


Bioorg Med Chem Lett 21: 1838-43 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.046
BindingDB Entry DOI: 10.7270/Q2Q52PX0
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50222673
PNG
(4-bromo-5-(2-chlorobenzoylamino)-1-pyridin-2-yl-1H...)
Show SMILES Clc1ccccc1C(=O)Nc1c(Br)c(nn1-c1ccccn1)C(=O)NCCC1CCN(CC1)c1ccncc1
Show InChI InChI=1S/C28H27BrClN7O2/c29-24-25(28(39)33-16-8-19-11-17-36(18-12-19)20-9-14-31-15-10-20)35-37(23-7-3-4-13-32-23)26(24)34-27(38)21-5-1-2-6-22(21)30/h1-7,9-10,13-15,19H,8,11-12,16-18H2,(H,33,39)(H,34,38)
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n/an/a 12n/an/an/an/an/an/a



Elan Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human bradykinin B1 receptor in IL1beta stimulated IMR90 cells by FLIPR assay


J Med Chem 50: 5161-7 (2007)


Article DOI: 10.1021/jm051292n
BindingDB Entry DOI: 10.7270/Q2G73DF9
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 10


(Homo sapiens (human))
BDBM50338267
PNG
(CHEMBL1682021 | N-(4-cyano-3-(1H-1,2,4-triazol-5-y...)
Show SMILES O=C(Cc1cccc2ncccc12)Nc1scc(C#N)c1-c1nnc[nH]1
Show InChI InChI=1S/C18H12N6OS/c19-8-12-9-26-18(16(12)17-21-10-22-24-17)23-15(25)7-11-3-1-5-14-13(11)4-2-6-20-14/h1-6,9-10H,7H2,(H,23,25)(H,21,22,24)
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n/an/a 12n/an/an/an/an/an/a



Elan Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant JNK3 after 60 mins by TR-FRET assay


Bioorg Med Chem Lett 21: 1838-43 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.046
BindingDB Entry DOI: 10.7270/Q2Q52PX0
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50222666
PNG
(CHEMBL243680 | N-[[1-(6-amino-2-pyridinyl)-4-piper...)
Show SMILES Nc1cccc(n1)N1CCC(CNC(=O)c2n[nH]c(NC(=O)c3ccccc3Cl)c2Br)CC1
Show InChI InChI=1S/C22H23BrClN7O2/c23-18-19(29-30-20(18)28-21(32)14-4-1-2-5-15(14)24)22(33)26-12-13-8-10-31(11-9-13)17-7-3-6-16(25)27-17/h1-7,13H,8-12H2,(H2,25,27)(H,26,33)(H2,28,29,30,32)
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n/an/a 13n/an/an/an/an/an/a



Elan Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human bradykinin B1 receptor in IL1beta stimulated IMR90 cells by FLIPR assay


J Med Chem 50: 5161-7 (2007)


Article DOI: 10.1021/jm051292n
BindingDB Entry DOI: 10.7270/Q2G73DF9
More data for this
Ligand-Target Pair
c-Jun N-terminal kinase, JNK


(Homo sapiens (human))
BDBM50338263
PNG
(CHEMBL1682017 | N-(4-chloro-3-(1H-1,2,4-triazol-5-...)
Show SMILES Clc1csc(NC(=O)Cc2cccc3cnccc23)c1-c1nnc[nH]1
Show InChI InChI=1S/C17H12ClN5OS/c18-13-8-25-17(15(13)16-20-9-21-23-16)22-14(24)6-10-2-1-3-11-7-19-5-4-12(10)11/h1-5,7-9H,6H2,(H,22,24)(H,20,21,23)
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n/an/a 14n/an/an/an/an/an/a



Elan Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant JNK1 after 60 mins by TR-FRET assay


Bioorg Med Chem Lett 21: 1838-43 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.046
BindingDB Entry DOI: 10.7270/Q2Q52PX0
More data for this
Ligand-Target Pair
c-Jun N-terminal kinase, JNK


(Homo sapiens (human))
BDBM50338289
PNG
(CHEMBL1682012 | N-(4-methyl-3-(3-methyl-1H-1,2,4-t...)
Show SMILES Cc1nnc([nH]1)-c1c(C)csc1NC(=O)CN1C(=O)CCc2ccccc12
Show InChI InChI=1S/C19H19N5O2S/c1-11-10-27-19(17(11)18-20-12(2)22-23-18)21-15(25)9-24-14-6-4-3-5-13(14)7-8-16(24)26/h3-6,10H,7-9H2,1-2H3,(H,21,25)(H,20,22,23)
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n/an/a 15n/an/an/an/an/an/a



Elan Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant JNK1 after 60 mins by TR-FRET assay


Bioorg Med Chem Lett 21: 1838-43 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.046
BindingDB Entry DOI: 10.7270/Q2Q52PX0
More data for this
Ligand-Target Pair
c-Jun N-terminal kinase, JNK


(Homo sapiens (human))
BDBM50338266
PNG
(CHEMBL1682020 | N-(4-chloro-3-(1H-1,2,4-triazol-5-...)
Show SMILES Clc1csc(NC(=O)Cc2cccc3ncccc23)c1-c1nnc[nH]1
Show InChI InChI=1S/C17H12ClN5OS/c18-12-8-25-17(15(12)16-20-9-21-23-16)22-14(24)7-10-3-1-5-13-11(10)4-2-6-19-13/h1-6,8-9H,7H2,(H,22,24)(H,20,21,23)
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n/an/a 15n/an/an/an/an/an/a



Elan Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant JNK1 after 60 mins by TR-FRET assay


Bioorg Med Chem Lett 21: 1838-43 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.046
BindingDB Entry DOI: 10.7270/Q2Q52PX0
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50222681
PNG
(4-bromo-5-[(2-chlorobenzoyl)amino]-N-[(1R)-1-methy...)
Show SMILES C[C@@H](NC(=O)c1n[nH]c(NC(=O)c2ccccc2Cl)c1Br)C(=O)N1CCCCC1
Show InChI InChI=1S/C19H21BrClN5O3/c1-11(19(29)26-9-5-2-6-10-26)22-18(28)15-14(20)16(25-24-15)23-17(27)12-7-3-4-8-13(12)21/h3-4,7-8,11H,2,5-6,9-10H2,1H3,(H,22,28)(H2,23,24,25,27)/t11-/m1/s1
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n/an/a 16n/an/an/an/an/an/a



Elan Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human bradykinin B1 receptor in IL1beta stimulated IMR90 cells by FLIPR assay


J Med Chem 50: 5161-7 (2007)


Article DOI: 10.1021/jm051292n
BindingDB Entry DOI: 10.7270/Q2G73DF9
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50338173
PNG
((2S)-3-(4-(dimethylcarbamoyloxy)phenyl)-2-(5-(2-me...)
Show SMILES COc1ccccc1-c1cncnc1N[C@@H](Cc1ccc(OC(=O)N(C)C)cc1)C(O)=O
Show InChI InChI=1S/C23H24N4O5/c1-27(2)23(30)32-16-10-8-15(9-11-16)12-19(22(28)29)26-21-18(13-24-14-25-21)17-6-4-5-7-20(17)31-3/h4-11,13-14,19H,12H2,1-3H3,(H,28,29)(H,24,25,26)/t19-/m0/s1
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n/an/a 16n/an/an/an/an/an/a



Elan Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of integrin alpha4beta1-mediated Jurkat cell adhesion to VCAM-1 by FACS analysis


Bioorg Med Chem Lett 21: 1741-3 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.075
BindingDB Entry DOI: 10.7270/Q2N58NM6
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50338181
PNG
((S)-3-(4-(dimethylcarbamoyloxy)phenyl)-2-(5-(thiop...)
Show SMILES CN(C)C(=O)Oc1ccc(C[C@H](Nc2ncncc2-c2cccs2)C(O)=O)cc1
Show InChI InChI=1S/C20H20N4O4S/c1-24(2)20(27)28-14-7-5-13(6-8-14)10-16(19(25)26)23-18-15(11-21-12-22-18)17-4-3-9-29-17/h3-9,11-12,16H,10H2,1-2H3,(H,25,26)(H,21,22,23)/t16-/m0/s1
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n/an/a 16n/an/an/an/an/an/a



Elan Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of integrin alpha4beta1-mediated Jurkat cell adhesion to VCAM-1 by FACS analysis


Bioorg Med Chem Lett 21: 1741-3 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.075
BindingDB Entry DOI: 10.7270/Q2N58NM6
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50338174
PNG
((2S)-3-(4-(dimethylcarbamoyloxy)phenyl)-2-(5-(2-fl...)
Show SMILES CN(C)C(=O)Oc1ccc(C[C@H](Nc2ncncc2-c2ccccc2F)C(O)=O)cc1
Show InChI InChI=1S/C22H21FN4O4/c1-27(2)22(30)31-15-9-7-14(8-10-15)11-19(21(28)29)26-20-17(12-24-13-25-20)16-5-3-4-6-18(16)23/h3-10,12-13,19H,11H2,1-2H3,(H,28,29)(H,24,25,26)/t19-/m0/s1
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n/an/a 18n/an/an/an/an/an/a



Elan Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of integrin alpha4beta1-mediated Jurkat cell adhesion to VCAM-1 by FACS analysis


Bioorg Med Chem Lett 21: 1741-3 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.075
BindingDB Entry DOI: 10.7270/Q2N58NM6
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 10


(Homo sapiens (human))
BDBM50338266
PNG
(CHEMBL1682020 | N-(4-chloro-3-(1H-1,2,4-triazol-5-...)
Show SMILES Clc1csc(NC(=O)Cc2cccc3ncccc23)c1-c1nnc[nH]1
Show InChI InChI=1S/C17H12ClN5OS/c18-12-8-25-17(15(12)16-20-9-21-23-16)22-14(24)7-10-3-1-5-13-11(10)4-2-6-19-13/h1-6,8-9H,7H2,(H,22,24)(H,20,21,23)
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n/an/a 18n/an/an/an/an/an/a



Elan Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant JNK3 after 60 mins by TR-FRET assay


Bioorg Med Chem Lett 21: 1838-43 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.046
BindingDB Entry DOI: 10.7270/Q2Q52PX0
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50338185
PNG
((2S)-2-(2-(cyclohexyl(methyl)amino)-5-ortho-tolylp...)
Show SMILES CN(C)C(=O)Oc1ccc(C[C@H](Nc2nc(ncc2-c2ccccc2C)N(C)C2CCCCC2)C(O)=O)cc1
Show InChI InChI=1S/C30H37N5O4/c1-20-10-8-9-13-24(20)25-19-31-29(35(4)22-11-6-5-7-12-22)33-27(25)32-26(28(36)37)18-21-14-16-23(17-15-21)39-30(38)34(2)3/h8-10,13-17,19,22,26H,5-7,11-12,18H2,1-4H3,(H,36,37)(H,31,32,33)/t26-/m0/s1
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n/an/a 20n/an/an/an/an/an/a



Elan Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of integrin alpha4beta1-mediated Jurkat cell adhesion to VCAM-1 by FACS analysis


Bioorg Med Chem Lett 21: 1741-3 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.075
BindingDB Entry DOI: 10.7270/Q2N58NM6
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50338188
PNG
((2S)-2-(2-(cyclopropyl(methyl)amino)-5-ortho-tolyl...)
Show SMILES CN(C)C(=O)Oc1ccc(C[C@H](Nc2nc(ncc2-c2ccccc2C)N(C)C2CC2)C(O)=O)cc1
Show InChI InChI=1S/C27H31N5O4/c1-17-7-5-6-8-21(17)22-16-28-26(32(4)19-11-12-19)30-24(22)29-23(25(33)34)15-18-9-13-20(14-10-18)36-27(35)31(2)3/h5-10,13-14,16,19,23H,11-12,15H2,1-4H3,(H,33,34)(H,28,29,30)/t23-/m0/s1
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n/an/a 20n/an/an/an/an/an/a



Elan Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of integrin alpha4beta1-mediated Jurkat cell adhesion to VCAM-1 by FACS analysis


Bioorg Med Chem Lett 21: 1741-3 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.075
BindingDB Entry DOI: 10.7270/Q2N58NM6
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50222655
PNG
(5-[(2-chlorobenzoyl)amino]-4-fluoro-N-[2-[1-(4-pyr...)
Show SMILES Fc1c(NC(=O)c2ccccc2Cl)[nH]nc1C(=O)NCCC1CCN(CC1)c1ccncc1
Show InChI InChI=1S/C23H24ClFN6O2/c24-18-4-2-1-3-17(18)22(32)28-21-19(25)20(29-30-21)23(33)27-12-5-15-8-13-31(14-9-15)16-6-10-26-11-7-16/h1-4,6-7,10-11,15H,5,8-9,12-14H2,(H,27,33)(H2,28,29,30,32)
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n/an/a 23n/an/an/an/an/an/a



Elan Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human bradykinin B1 receptor in IL1beta stimulated IMR90 cells by FLIPR assay


J Med Chem 50: 5161-7 (2007)


Article DOI: 10.1021/jm051292n
BindingDB Entry DOI: 10.7270/Q2G73DF9
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50338171
PNG
((2S)-3-(4-(dimethylcarbamoyloxy)phenyl)-2-(5-ortho...)
Show SMILES CN(C)C(=O)Oc1ccc(C[C@H](Nc2ncncc2-c2ccccc2C)C(O)=O)cc1
Show InChI InChI=1S/C23H24N4O4/c1-15-6-4-5-7-18(15)19-13-24-14-25-21(19)26-20(22(28)29)12-16-8-10-17(11-9-16)31-23(30)27(2)3/h4-11,13-14,20H,12H2,1-3H3,(H,28,29)(H,24,25,26)/t20-/m0/s1
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n/an/a 25n/an/an/an/an/an/a



Elan Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of integrin alpha4beta1-mediated Jurkat cell adhesion to VCAM-1 by FACS analysis


Bioorg Med Chem Lett 21: 1741-3 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.075
BindingDB Entry DOI: 10.7270/Q2N58NM6
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 10


(Homo sapiens (human))
BDBM50338290
PNG
(CHEMBL1614820 | N-(4-methyl-3-(1H-1,2,4-triazol-5-...)
Show SMILES Cc1csc(NC(=O)CN2C(=O)CCc3ccccc23)c1-c1nnc[nH]1
Show InChI InChI=1S/C18H17N5O2S/c1-11-9-26-18(16(11)17-19-10-20-22-17)21-14(24)8-23-13-5-3-2-4-12(13)6-7-15(23)25/h2-5,9-10H,6-8H2,1H3,(H,21,24)(H,19,20,22)
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n/an/a 25n/an/an/an/an/an/a



Elan Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant JNK3 after 60 mins by TR-FRET assay


Bioorg Med Chem Lett 21: 1838-43 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.046
BindingDB Entry DOI: 10.7270/Q2Q52PX0
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 10


(Homo sapiens (human))
BDBM50338289
PNG
(CHEMBL1682012 | N-(4-methyl-3-(3-methyl-1H-1,2,4-t...)
Show SMILES Cc1nnc([nH]1)-c1c(C)csc1NC(=O)CN1C(=O)CCc2ccccc12
Show InChI InChI=1S/C19H19N5O2S/c1-11-10-27-19(17(11)18-20-12(2)22-23-18)21-15(25)9-24-14-6-4-3-5-13(14)7-8-16(24)26/h3-6,10H,7-9H2,1-2H3,(H,21,25)(H,20,22,23)
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n/an/a 25n/an/an/an/an/an/a



Elan Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant JNK3 after 60 mins by TR-FRET assay


Bioorg Med Chem Lett 21: 1838-43 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.046
BindingDB Entry DOI: 10.7270/Q2Q52PX0
More data for this
Ligand-Target Pair
c-Jun N-terminal kinase, JNK


(Homo sapiens (human))
BDBM50338291
PNG
(CHEMBL1682013 | N-(4-bromo-3-(1H-1,2,4-triazol-5-y...)
Show SMILES Brc1csc(NC(=O)CN2C(=O)CCc3ccccc23)c1-c1nnc[nH]1
Show InChI InChI=1S/C17H14BrN5O2S/c18-11-8-26-17(15(11)16-19-9-20-22-16)21-13(24)7-23-12-4-2-1-3-10(12)5-6-14(23)25/h1-4,8-9H,5-7H2,(H,21,24)(H,19,20,22)
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n/an/a 25n/an/an/an/an/an/a



Elan Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant JNK1 after 60 mins by TR-FRET assay


Bioorg Med Chem Lett 21: 1838-43 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.046
BindingDB Entry DOI: 10.7270/Q2Q52PX0
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 9


(Homo sapiens (human))
BDBM50338264
PNG
(CHEMBL1682018 | N-(4-cyano-3-(1H-1,2,4-triazol-5-y...)
Show SMILES O=C(Cc1cccc2cnccc12)Nc1scc(C#N)c1-c1nnc[nH]1
Show InChI InChI=1S/C18H12N6OS/c19-7-13-9-26-18(16(13)17-21-10-22-24-17)23-15(25)6-11-2-1-3-12-8-20-5-4-14(11)12/h1-5,8-10H,6H2,(H,23,25)(H,21,22,24)
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n/an/a 26n/an/an/an/an/an/a



Elan Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant JNK2 after 60 mins by TR-FRET assay


Bioorg Med Chem Lett 21: 1838-43 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.046
BindingDB Entry DOI: 10.7270/Q2Q52PX0
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50338175
PNG
((S)-2-(5-(2,6-difluorophenyl)pyrimidin-4-ylamino)-...)
Show SMILES CN(C)C(=O)Oc1ccc(C[C@H](Nc2ncncc2-c2c(F)cccc2F)C(O)=O)cc1
Show InChI InChI=1S/C22H20F2N4O4/c1-28(2)22(31)32-14-8-6-13(7-9-14)10-18(21(29)30)27-20-15(11-25-12-26-20)19-16(23)4-3-5-17(19)24/h3-9,11-12,18H,10H2,1-2H3,(H,29,30)(H,25,26,27)/t18-/m0/s1
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n/an/a 27n/an/an/an/an/an/a



Elan Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of integrin alpha4beta1-mediated Jurkat cell adhesion to VCAM-1 by FACS analysis


Bioorg Med Chem Lett 21: 1741-3 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.075
BindingDB Entry DOI: 10.7270/Q2N58NM6
More data for this
Ligand-Target Pair
c-Jun N-terminal kinase, JNK


(Homo sapiens (human))
BDBM50338262
PNG
(CHEMBL1682016 | N-(4-bromo-3-(1H-1,2,4-triazol-5-y...)
Show SMILES Brc1csc(NC(=O)Cc2cccc3cnccc23)c1-c1nnc[nH]1
Show InChI InChI=1S/C17H12BrN5OS/c18-13-8-25-17(15(13)16-20-9-21-23-16)22-14(24)6-10-2-1-3-11-7-19-5-4-12(10)11/h1-5,7-9H,6H2,(H,22,24)(H,20,21,23)
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n/an/a 28n/an/an/an/an/an/a



Elan Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant JNK1 after 60 mins by TR-FRET assay


Bioorg Med Chem Lett 21: 1838-43 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.046
BindingDB Entry DOI: 10.7270/Q2Q52PX0
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 10


(Homo sapiens (human))
BDBM50338291
PNG
(CHEMBL1682013 | N-(4-bromo-3-(1H-1,2,4-triazol-5-y...)
Show SMILES Brc1csc(NC(=O)CN2C(=O)CCc3ccccc23)c1-c1nnc[nH]1
Show InChI InChI=1S/C17H14BrN5O2S/c18-11-8-26-17(15(11)16-19-9-20-22-16)21-13(24)7-23-12-4-2-1-3-10(12)5-6-14(23)25/h1-4,8-9H,5-7H2,(H,21,24)(H,19,20,22)
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n/an/a 28n/an/an/an/an/an/a



Elan Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant JNK3 after 60 mins by TR-FRET assay


Bioorg Med Chem Lett 21: 1838-43 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.046
BindingDB Entry DOI: 10.7270/Q2Q52PX0
More data for this
Ligand-Target Pair
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