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Compile Data Set for Download or QSAR

Found 1422 hits with Last Name = 'walker' and Initial = 'n'   
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
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM50245852
PNG
(CHEMBL458333 | N3-(2,6-dimethylphenyl)-1-(3-methox...)
Show SMILES COC(C)(C)CCn1nc(Nc2c(C)cccc2C)c2cnc(Nc3ccc(OCCN4CCCC4)cc3)nc12
Show InChI InChI=1S/C31H41N7O2/c1-22-9-8-10-23(2)27(22)34-28-26-21-32-30(35-29(26)38(36-28)18-15-31(3,4)39-5)33-24-11-13-25(14-12-24)40-20-19-37-16-6-7-17-37/h8-14,21H,6-7,15-20H2,1-5H3,(H,34,36)(H,32,33,35)
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0.0400n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of LCK (unknown origin)


Bioorg Med Chem Lett 18: 6352-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.10.092
BindingDB Entry DOI: 10.7270/Q2B56JKZ
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50050807
PNG
(3-Methoxy-2-(4-methoxy-6-methyl-pyrimidin-2-yloxy)...)
Show SMILES COc1cc(C)nc(OC(C(O)=O)C(OC)(c2ccccc2)c2ccccc2)n1
Show InChI InChI=1S/C22H22N2O5/c1-15-14-18(27-2)24-21(23-15)29-19(20(25)26)22(28-3,16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-14,19H,1-3H3,(H,25,26)
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0.120n/an/an/an/an/an/an/an/a



BASF AG

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards human Endothelin A receptor by measuring its ability to displace [125I]-ET-1 from CHO cells


J Med Chem 39: 2123-8 (1996)


Article DOI: 10.1021/jm960274q
BindingDB Entry DOI: 10.7270/Q2G44PDH
More data for this
Ligand-Target Pair
Tyrosine kinase non-receptor protein 2


(Homo sapiens (Human))
BDBM50421256
PNG
(CHEMBL2087874)
Show SMILES CN(C)CCOc1ccc(cc1)-c1oc2ncnc(NCC3SCCS3)c2c1-c1ccccc1
Show InChI InChI=1S/C26H28N4O2S2/c1-30(2)12-13-31-20-10-8-19(9-11-20)24-22(18-6-4-3-5-7-18)23-25(28-17-29-26(23)32-24)27-16-21-33-14-15-34-21/h3-11,17,21H,12-16H2,1-2H3,(H,27,28,29)
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0.200n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His6-tagged ACK1 expressed in baculovirus infected Hi5 cells assessed as inhibition of autophosphorylation after 2 hrs by EL...


Bioorg Med Chem Lett 22: 6212-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.08.020
BindingDB Entry DOI: 10.7270/Q2VH5Q4X
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50245852
PNG
(CHEMBL458333 | N3-(2,6-dimethylphenyl)-1-(3-methox...)
Show SMILES COC(C)(C)CCn1nc(Nc2c(C)cccc2C)c2cnc(Nc3ccc(OCCN4CCCC4)cc3)nc12
Show InChI InChI=1S/C31H41N7O2/c1-22-9-8-10-23(2)27(22)34-28-26-21-32-30(35-29(26)38(36-28)18-15-31(3,4)39-5)33-24-11-13-25(14-12-24)40-20-19-37-16-6-7-17-37/h8-14,21H,6-7,15-20H2,1-5H3,(H,34,36)(H,32,33,35)
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0.25n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of BTK (unknown origin)


Bioorg Med Chem Lett 18: 6352-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.10.092
BindingDB Entry DOI: 10.7270/Q2B56JKZ
More data for this
Ligand-Target Pair
Tyrosine kinase non-receptor protein 2


(Homo sapiens (Human))
BDBM50421255
PNG
(CHEMBL2087873)
Show SMILES CN(C)CCOc1ccc(cc1)-c1[nH]c2ncnc(NCC3SCCS3)c2c1-c1ccccc1
Show InChI InChI=1S/C26H29N5OS2/c1-31(2)12-13-32-20-10-8-19(9-11-20)24-22(18-6-4-3-5-7-18)23-25(28-17-29-26(23)30-24)27-16-21-33-14-15-34-21/h3-11,17,21H,12-16H2,1-2H3,(H2,27,28,29,30)
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0.300n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His6-tagged ACK1 expressed in baculovirus infected Hi5 cells assessed as inhibition of autophosphorylation after 2 hrs by EL...


Bioorg Med Chem Lett 22: 6212-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.08.020
BindingDB Entry DOI: 10.7270/Q2VH5Q4X
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine kinase non-receptor protein 2


(Homo sapiens (Human))
BDBM50421257
PNG
(CHEMBL2087875)
Show SMILES C(CN1CCCC1)Oc1ccc(cc1)-c1[nH]c2ncnc(NCC3SCCS3)c2c1-c1ccccc1
Show InChI InChI=1S/C28H31N5OS2/c1-2-6-20(7-3-1)24-25-27(29-18-23-35-16-17-36-23)30-19-31-28(25)32-26(24)21-8-10-22(11-9-21)34-15-14-33-12-4-5-13-33/h1-3,6-11,19,23H,4-5,12-18H2,(H2,29,30,31,32)
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0.300n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His6-tagged ACK1 expressed in baculovirus infected Hi5 cells assessed as inhibition of autophosphorylation after 2 hrs by EL...


Bioorg Med Chem Lett 22: 6212-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.08.020
BindingDB Entry DOI: 10.7270/Q2VH5Q4X
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50050793
PNG
(3-Methoxy-2-(4-methoxy-6,7-dihydro-5H-cyclopentapy...)
Show SMILES COc1nc(OC(C(O)=O)C(OC)(c2ccccc2)c2ccccc2)nc2CCCc12
Show InChI InChI=1S/C24H24N2O5/c1-29-21-18-14-9-15-19(18)25-23(26-21)31-20(22(27)28)24(30-2,16-10-5-3-6-11-16)17-12-7-4-8-13-17/h3-8,10-13,20H,9,14-15H2,1-2H3,(H,27,28)
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0.400n/an/an/an/an/an/an/an/a



BASF AG

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards human Endothelin A receptor by measuring its ability to displace [125I]-ET-1 from CHO cells


J Med Chem 39: 2123-8 (1996)


Article DOI: 10.1021/jm960274q
BindingDB Entry DOI: 10.7270/Q2G44PDH
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor delta


(Homo sapiens (Human))
BDBM29882
PNG
(alkynyl ether, 24)
Show SMILES OCCC#CCOc1cc(COc2ccc(cc2)C(F)(F)F)ccc1Sc1ccc(OCC(O)=O)c2CCCCc12
Show InChI InChI=1S/C31H29F3O6S/c32-31(33,34)22-9-11-23(12-10-22)39-19-21-8-14-29(27(18-21)38-17-5-1-4-16-35)41-28-15-13-26(40-20-30(36)37)24-6-2-3-7-25(24)28/h8-15,18,35H,2-4,6-7,16-17,19-20H2,(H,36,37)
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0.600n/an/an/a 2.00E+3n/an/an/an/a



Amgen



Assay Description
The human PPARdelta ligand binding was directly measured using a scintillation proximity assay. Plates were read on a Packard TopCount. IC50 values f...


Bioorg Med Chem Lett 19: 3550-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.04.151
BindingDB Entry DOI: 10.7270/Q2NK3CC0
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50050789
PNG
(2-(4-Ethyl-6-methyl-pyrimidin-2-yloxy)-3-methoxy-3...)
Show SMILES CCc1cc(C)nc(OC(C(O)=O)C(OC)(c2ccccc2)c2ccccc2)n1
Show InChI InChI=1S/C23H24N2O4/c1-4-19-15-16(2)24-22(25-19)29-20(21(26)27)23(28-3,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-15,20H,4H2,1-3H3,(H,26,27)
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0.700n/an/an/an/an/an/an/an/a



BASF AG

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards human Endothelin A receptor by measuring its ability to displace [125I]-ET-1 from CHO cells


J Med Chem 39: 2123-8 (1996)


Article DOI: 10.1021/jm960274q
BindingDB Entry DOI: 10.7270/Q2G44PDH
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50050800
PNG
(3-Methoxy-2-(4-methoxy-5,6-dihydro-furo[2,3-d]pyri...)
Show SMILES COc1nc(OC(C(O)=O)C(OC)(c2ccccc2)c2ccccc2)nc2OCCc12
Show InChI InChI=1S/C23H22N2O6/c1-28-19-17-13-14-30-20(17)25-22(24-19)31-18(21(26)27)23(29-2,15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,18H,13-14H2,1-2H3,(H,26,27)
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0.900n/an/an/an/an/an/an/an/a



BASF AG

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards human Endothelin A receptor by measuring its ability to displace [125I]-ET-1 from CHO cells


J Med Chem 39: 2123-8 (1996)


Article DOI: 10.1021/jm960274q
BindingDB Entry DOI: 10.7270/Q2G44PDH
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50050796
PNG
(2-(4,6-Diethyl-pyrimidin-2-yloxy)-3-methoxy-3,3-di...)
Show SMILES CCc1cc(CC)nc(OC(C(O)=O)C(OC)(c2ccccc2)c2ccccc2)n1
Show InChI InChI=1S/C24H26N2O4/c1-4-19-16-20(5-2)26-23(25-19)30-21(22(27)28)24(29-3,17-12-8-6-9-13-17)18-14-10-7-11-15-18/h6-16,21H,4-5H2,1-3H3,(H,27,28)
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1n/an/an/an/an/an/an/an/a



BASF AG

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards human Endothelin A receptor by measuring its ability to displace [125I]-ET-1 from CHO cells


J Med Chem 39: 2123-8 (1996)


Article DOI: 10.1021/jm960274q
BindingDB Entry DOI: 10.7270/Q2G44PDH
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50050806
PNG
(2-(4,6-Dimethyl-pyrimidin-2-yloxy)-3-methoxy-3,3-d...)
Show SMILES COC(C(Oc1nc(C)cc(C)n1)C(O)=O)(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C22H22N2O4/c1-15-14-16(2)24-21(23-15)28-19(20(25)26)22(27-3,17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-14,19H,1-3H3,(H,25,26)
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1n/an/an/an/an/an/an/an/a



BASF AG

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards human Endothelin A receptor by measuring its ability to displace [125I]-ET-1 from CHO cells


J Med Chem 39: 2123-8 (1996)


Article DOI: 10.1021/jm960274q
BindingDB Entry DOI: 10.7270/Q2G44PDH
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50325241
PNG
(CHEMBL1223114)
Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C(=O)CON1[C@H]2CCCC[C@H]2CC1=O |r|
Show InChI InChI=1S/C29H40N4O9/c1-17(2)26(32-29(40)41-15-19-9-5-4-6-10-19)28(39)30-18(3)27(38)31-21(14-25(36)37)23(34)16-42-33-22-12-8-7-11-20(22)13-24(33)35/h4-6,9-10,17-18,20-22,26H,7-8,11-16H2,1-3H3,(H,30,39)(H,31,38)(H,32,40)(H,36,37)/t18-,20-,21-,22-,26-/m0/s1
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1n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of ICE


Bioorg Med Chem Lett 20: 5089-94 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.031
BindingDB Entry DOI: 10.7270/Q2SQ90K1
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50325237
PNG
((5S,8S,11S)-11-(2-(3,3-diphenylpropanoyloxy)acetyl...)
Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C(=O)COC(=O)CC(c1ccccc1)c1ccccc1 |r|
Show InChI InChI=1S/C36H41N3O9/c1-23(2)33(39-36(46)48-21-25-13-7-4-8-14-25)35(45)37-24(3)34(44)38-29(20-31(41)42)30(40)22-47-32(43)19-28(26-15-9-5-10-16-26)27-17-11-6-12-18-27/h4-18,23-24,28-29,33H,19-22H2,1-3H3,(H,37,45)(H,38,44)(H,39,46)(H,41,42)/t24-,29-,33-/m0/s1
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1n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of ICE


Bioorg Med Chem Lett 20: 5089-94 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.031
BindingDB Entry DOI: 10.7270/Q2SQ90K1
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50248569
PNG
((1-(((R)-3-methyl-4-(4-((S)-1,1,1-trifluoro-2-hydr...)
Show SMILES C[C@@H]1CN(CC2(CC2)C(N)=O)CCN1S(=O)(=O)c1ccc(cc1)[C@](C)(O)C(F)(F)F |r|
Show InChI InChI=1S/C19H26F3N3O4S/c1-13-11-24(12-18(7-8-18)16(23)26)9-10-25(13)30(28,29)15-5-3-14(4-6-15)17(2,27)19(20,21)22/h3-6,13,27H,7-12H2,1-2H3,(H2,23,26)/t13-,17+/m1/s1
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1.10n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of human 11beta-HSD1 using variable cofactor NADPH concentration by Lineweaver burk plot


Bioorg Med Chem 16: 8922-31 (2008)


Article DOI: 10.1016/j.bmc.2008.08.065
BindingDB Entry DOI: 10.7270/Q22F7N8T
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peroxisome proliferator-activated receptor delta


(Homo sapiens (Human))
BDBM29881
PNG
(alkynyl ether, 23)
Show SMILES OCC#CCOc1cc(COc2ccc(cc2)C(F)(F)F)ccc1Sc1ccc(OCC(O)=O)c2CCCCc12
Show InChI InChI=1S/C30H27F3O6S/c31-30(32,33)21-8-10-22(11-9-21)38-18-20-7-13-28(26(17-20)37-16-4-3-15-34)40-27-14-12-25(39-19-29(35)36)23-5-1-2-6-24(23)27/h7-14,17,34H,1-2,5-6,15-16,18-19H2,(H,35,36)
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2n/an/an/a 220n/an/an/an/a



Amgen



Assay Description
The human PPARdelta ligand binding was directly measured using a scintillation proximity assay. Plates were read on a Packard TopCount. IC50 values f...


Bioorg Med Chem Lett 19: 3550-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.04.151
BindingDB Entry DOI: 10.7270/Q2NK3CC0
More data for this
Ligand-Target Pair
Tyrosine kinase non-receptor protein 2


(Homo sapiens (Human))
BDBM50246162
PNG
(CHEMBL472392 | N3-(2,6-dimethylphenyl)-1-(3-methox...)
Show SMILES COC(C)(C)CCn1nc(Nc2c(C)cccc2C)c2cnc(Nc3ccc(cc3)N3CCNCC3)nc12
Show InChI InChI=1S/C29H38N8O/c1-20-7-6-8-21(2)25(20)33-26-24-19-31-28(34-27(24)37(35-26)16-13-29(3,4)38-5)32-22-9-11-23(12-10-22)36-17-14-30-15-18-36/h6-12,19,30H,13-18H2,1-5H3,(H,33,35)(H,31,32,34)
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2n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of histidine-tagged ACK1 (amino acids 117 to 489) (unknown origin) expressed in SF9 cells


Bioorg Med Chem Lett 18: 6352-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.10.092
BindingDB Entry DOI: 10.7270/Q2B56JKZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine kinase non-receptor protein 2


(Homo sapiens (Human))
BDBM50246214
PNG
(CHEMBL487897 | N3-(2,6-dimethylphenyl)-1-(3-methox...)
Show SMILES COC(C)(C)CCn1nc(Nc2c(C)cccc2C)c2cnc(Nc3ccc(cc3)N3CCN(C)CC3)nc12
Show InChI InChI=1S/C30H40N8O/c1-21-8-7-9-22(2)26(21)33-27-25-20-31-29(34-28(25)38(35-27)15-14-30(3,4)39-6)32-23-10-12-24(13-11-23)37-18-16-36(5)17-19-37/h7-13,20H,14-19H2,1-6H3,(H,33,35)(H,31,32,34)
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2n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of histidine-tagged ACK1 (amino acids 117 to 489) (unknown origin) expressed in SF9 cells


Bioorg Med Chem Lett 18: 6352-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.10.092
BindingDB Entry DOI: 10.7270/Q2B56JKZ
More data for this
Ligand-Target Pair
Tyrosine kinase non-receptor protein 2


(Homo sapiens (Human))
BDBM50245854
PNG
(CHEMBL504331 | N3-(2,6-dichlorophenyl)-N6-(3-fluor...)
Show SMILES COC(C)(C)CCn1nc(Nc2c(Cl)cccc2Cl)c2cnc(Nc3ccc(OCCN4CCCC4)c(F)c3)nc12
Show InChI InChI=1S/C29H34Cl2FN7O2/c1-29(2,40-3)11-14-39-27-20(26(37-39)35-25-21(30)7-6-8-22(25)31)18-33-28(36-27)34-19-9-10-24(23(32)17-19)41-16-15-38-12-4-5-13-38/h6-10,17-18H,4-5,11-16H2,1-3H3,(H,35,37)(H,33,34,36)
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2n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of histidine-tagged ACK1 (amino acids 117 to 489) (unknown origin) expressed in SF9 cells


Bioorg Med Chem Lett 18: 6352-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.10.092
BindingDB Entry DOI: 10.7270/Q2B56JKZ
More data for this
Ligand-Target Pair
Tyrosine kinase non-receptor protein 2


(Homo sapiens (Human))
BDBM50421278
PNG
(CHEMBL2087654)
Show SMILES CNS(=O)(=O)c1ccc(cc1)-c1[nH]c2ncnc(NC[C@@H]3CCCO3)c2c1-c1ccccc1 |r|
Show InChI InChI=1S/C24H25N5O3S/c1-25-33(30,31)19-11-9-17(10-12-19)22-20(16-6-3-2-4-7-16)21-23(27-15-28-24(21)29-22)26-14-18-8-5-13-32-18/h2-4,6-7,9-12,15,18,25H,5,8,13-14H2,1H3,(H2,26,27,28,29)/t18-/m0/s1
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2n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His6-tagged ACK1 expressed in baculovirus infected Hi5 cells assessed as inhibition of autophosphorylation after 2 hrs by EL...


Bioorg Med Chem Lett 22: 6212-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.08.020
BindingDB Entry DOI: 10.7270/Q2VH5Q4X
More data for this
Ligand-Target Pair
Tyrosine kinase non-receptor protein 2


(Homo sapiens (Human))
BDBM50421286
PNG
(CHEMBL2087662)
Show SMILES CN(C)C(=O)c1ccc(cc1)-c1[nH]c2ncnc(NC[C@@H]3CCCO3)c2c1-c1ccccc1 |r|
Show InChI InChI=1S/C26H27N5O2/c1-31(2)26(32)19-12-10-18(11-13-19)23-21(17-7-4-3-5-8-17)22-24(28-16-29-25(22)30-23)27-15-20-9-6-14-33-20/h3-5,7-8,10-13,16,20H,6,9,14-15H2,1-2H3,(H2,27,28,29,30)/t20-/m0/s1
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2n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His6-tagged ACK1 expressed in baculovirus infected Hi5 cells assessed as inhibition of autophosphorylation after 2 hrs by EL...


Bioorg Med Chem Lett 22: 6212-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.08.020
BindingDB Entry DOI: 10.7270/Q2VH5Q4X
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50325238
PNG
((5S,8S,11S)-11-(2-(2-benzyl-3-phenylpropanoyloxy)a...)
Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C(=O)COC(=O)C(Cc1ccccc1)Cc1ccccc1 |r|
Show InChI InChI=1S/C37H43N3O9/c1-24(2)33(40-37(47)49-22-28-17-11-6-12-18-28)35(45)38-25(3)34(44)39-30(21-32(42)43)31(41)23-48-36(46)29(19-26-13-7-4-8-14-26)20-27-15-9-5-10-16-27/h4-18,24-25,29-30,33H,19-23H2,1-3H3,(H,38,45)(H,39,44)(H,40,47)(H,42,43)/t25-,30-,33-/m0/s1
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2n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of ICE


Bioorg Med Chem Lett 20: 5089-94 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.031
BindingDB Entry DOI: 10.7270/Q2SQ90K1
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50325240
PNG
(CHEMBL1223113)
Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C(=O)COn1c(O)cc2ccccc12 |r|
Show InChI InChI=1S/C29H34N4O9/c1-17(2)26(32-29(40)41-15-19-9-5-4-6-10-19)28(39)30-18(3)27(38)31-21(14-25(36)37)23(34)16-42-33-22-12-8-7-11-20(22)13-24(33)35/h4-13,17-18,21,26,35H,14-16H2,1-3H3,(H,30,39)(H,31,38)(H,32,40)(H,36,37)/t18-,21-,26-/m0/s1
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2n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of ICE


Bioorg Med Chem Lett 20: 5089-94 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.031
BindingDB Entry DOI: 10.7270/Q2SQ90K1
More data for this
Ligand-Target Pair
Tyrosine kinase non-receptor protein 2


(Homo sapiens (Human))
BDBM50421276
PNG
(CHEMBL2087652)
Show SMILES CN(C)S(=O)(=O)c1ccc(cc1)-c1[nH]c2ncnc(NC[C@@H]3CCCO3)c2c1-c1ccccc1 |r|
Show InChI InChI=1S/C25H27N5O3S/c1-30(2)34(31,32)20-12-10-18(11-13-20)23-21(17-7-4-3-5-8-17)22-24(27-16-28-25(22)29-23)26-15-19-9-6-14-33-19/h3-5,7-8,10-13,16,19H,6,9,14-15H2,1-2H3,(H2,26,27,28,29)/t19-/m0/s1
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2n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His6-tagged ACK1 expressed in baculovirus infected Hi5 cells assessed as inhibition of autophosphorylation after 2 hrs by EL...


Bioorg Med Chem Lett 22: 6212-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.08.020
BindingDB Entry DOI: 10.7270/Q2VH5Q4X
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50248569
PNG
((1-(((R)-3-methyl-4-(4-((S)-1,1,1-trifluoro-2-hydr...)
Show SMILES C[C@@H]1CN(CC2(CC2)C(N)=O)CCN1S(=O)(=O)c1ccc(cc1)[C@](C)(O)C(F)(F)F |r|
Show InChI InChI=1S/C19H26F3N3O4S/c1-13-11-24(12-18(7-8-18)16(23)26)9-10-25(13)30(28,29)15-5-3-14(4-6-15)17(2,27)19(20,21)22/h3-6,13,27H,7-12H2,1-2H3,(H2,23,26)/t13-,17+/m1/s1
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2.70n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of human 11beta-HSD1 using variable substrate cortisol concentration by Lineweaver burk plot


Bioorg Med Chem 16: 8922-31 (2008)


Article DOI: 10.1016/j.bmc.2008.08.065
BindingDB Entry DOI: 10.7270/Q22F7N8T
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine kinase non-receptor protein 2


(Homo sapiens (Human))
BDBM50246164
PNG
(CHEMBL487242 | N3-(2,6-dimethylphenyl)-1-(3-methox...)
Show SMILES COC(C)(C)CCn1nc(Nc2c(C)cccc2C)c2cnc(Nc3ccccc3)nc12
Show InChI InChI=1S/C25H30N6O/c1-17-10-9-11-18(2)21(17)28-22-20-16-26-24(27-19-12-7-6-8-13-19)29-23(20)31(30-22)15-14-25(3,4)32-5/h6-13,16H,14-15H2,1-5H3,(H,28,30)(H,26,27,29)
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3n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of histidine-tagged ACK1 (amino acids 117 to 489) (unknown origin) expressed in SF9 cells


Bioorg Med Chem Lett 18: 6352-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.10.092
BindingDB Entry DOI: 10.7270/Q2B56JKZ
More data for this
Ligand-Target Pair
Tyrosine kinase non-receptor protein 2


(Homo sapiens (Human))
BDBM50245852
PNG
(CHEMBL458333 | N3-(2,6-dimethylphenyl)-1-(3-methox...)
Show SMILES COC(C)(C)CCn1nc(Nc2c(C)cccc2C)c2cnc(Nc3ccc(OCCN4CCCC4)cc3)nc12
Show InChI InChI=1S/C31H41N7O2/c1-22-9-8-10-23(2)27(22)34-28-26-21-32-30(35-29(26)38(36-28)18-15-31(3,4)39-5)33-24-11-13-25(14-12-24)40-20-19-37-16-6-7-17-37/h8-14,21H,6-7,15-20H2,1-5H3,(H,34,36)(H,32,33,35)
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3n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of histidine-tagged ACK1 (amino acids 117 to 489) (unknown origin) expressed in SF9 cells


Bioorg Med Chem Lett 18: 6352-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.10.092
BindingDB Entry DOI: 10.7270/Q2B56JKZ
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50325236
PNG
((5S,8S,11S)-5-isopropyl-8-methyl-11-(2-(2-(naphtha...)
Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C(=O)COC(=O)Cc1cccc2ccccc12 |r|
Show InChI InChI=1S/C33H37N3O9/c1-20(2)30(36-33(43)45-18-22-10-5-4-6-11-22)32(42)34-21(3)31(41)35-26(17-28(38)39)27(37)19-44-29(40)16-24-14-9-13-23-12-7-8-15-25(23)24/h4-15,20-21,26,30H,16-19H2,1-3H3,(H,34,42)(H,35,41)(H,36,43)(H,38,39)/t21-,26-,30-/m0/s1
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3n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of ICE


Bioorg Med Chem Lett 20: 5089-94 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.031
BindingDB Entry DOI: 10.7270/Q2SQ90K1
More data for this
Ligand-Target Pair
Tyrosine kinase non-receptor protein 2


(Homo sapiens (Human))
BDBM50245855
PNG
(CHEMBL450918 | N3-(2,6-dimethylphenyl)-N6-(3-fluor...)
Show SMILES COC(C)(C)CCn1nc(Nc2c(C)cccc2C)c2cnc(Nc3ccc(OCCCN4CCCCC4)c(F)c3)nc12
Show InChI InChI=1S/C33H44FN7O2/c1-23-11-9-12-24(2)29(23)37-30-26-22-35-32(38-31(26)41(39-30)19-15-33(3,4)42-5)36-25-13-14-28(27(34)21-25)43-20-10-18-40-16-7-6-8-17-40/h9,11-14,21-22H,6-8,10,15-20H2,1-5H3,(H,37,39)(H,35,36,38)
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3n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of histidine-tagged ACK1 (amino acids 117 to 489) (unknown origin) expressed in SF9 cells


Bioorg Med Chem Lett 18: 6352-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.10.092
BindingDB Entry DOI: 10.7270/Q2B56JKZ
More data for this
Ligand-Target Pair
Tyrosine kinase non-receptor protein 2


(Homo sapiens (Human))
BDBM50421287
PNG
(CHEMBL2087664)
Show SMILES CNC(=O)c1ccc(cc1)-c1[nH]c2ncnc(NC[C@@H]3CCCO3)c2c1-c1ccccc1 |r|
Show InChI InChI=1S/C25H25N5O2/c1-26-25(31)18-11-9-17(10-12-18)22-20(16-6-3-2-4-7-16)21-23(28-15-29-24(21)30-22)27-14-19-8-5-13-32-19/h2-4,6-7,9-12,15,19H,5,8,13-14H2,1H3,(H,26,31)(H2,27,28,29,30)/t19-/m0/s1
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3n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His6-tagged ACK1 expressed in baculovirus infected Hi5 cells assessed as inhibition of autophosphorylation after 2 hrs by EL...


Bioorg Med Chem Lett 22: 6212-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.08.020
BindingDB Entry DOI: 10.7270/Q2VH5Q4X
More data for this
Ligand-Target Pair
Tyrosine kinase non-receptor protein 2


(Homo sapiens (Human))
BDBM50245853
PNG
(CHEMBL502156 | N3-(2,6-dimethylphenyl)-N6-(3-fluor...)
Show SMILES COC(C)(C)CCn1nc(Nc2c(C)cccc2C)c2cnc(Nc3ccc(OCCN4CCCC4)c(F)c3)nc12
Show InChI InChI=1S/C31H40FN7O2/c1-21-9-8-10-22(2)27(21)35-28-24-20-33-30(36-29(24)39(37-28)16-13-31(3,4)40-5)34-23-11-12-26(25(32)19-23)41-18-17-38-14-6-7-15-38/h8-12,19-20H,6-7,13-18H2,1-5H3,(H,35,37)(H,33,34,36)
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3n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of histidine-tagged ACK1 (amino acids 117 to 489) (unknown origin) expressed in SF9 cells


Bioorg Med Chem Lett 18: 6352-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.10.092
BindingDB Entry DOI: 10.7270/Q2B56JKZ
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50139695
PNG
(3-((S)-2-{(S)-2-[2-((S)-Acetylamino)-3-(4-hydroxy-...)
Show SMILES C[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(=O)NC(CC(O)=O)C(=O)CNS(=O)(=O)CCc1ccccc1
Show InChI InChI=1S/C32H41N5O12S/c1-19(30(45)37-25(17-29(43)44)27(40)18-33-50(48,49)15-14-21-6-4-3-5-7-21)34-31(46)24(12-13-28(41)42)36-32(47)26(35-20(2)38)16-22-8-10-23(39)11-9-22/h3-11,19,24-26,33,39H,12-18H2,1-2H3,(H,34,46)(H,35,38)(H,36,47)(H,37,45)(H,41,42)(H,43,44)/t19-,24-,25?,26-/m0/s1
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4n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibitory activity against caspase-1


Bioorg Med Chem Lett 14: 809-12 (2004)


BindingDB Entry DOI: 10.7270/Q2FB52CR
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor delta


(Homo sapiens (Human))
BDBM29885
PNG
(alkynyl ether, 27)
Show SMILES COCCC#CCOc1cc(COc2ccc(cc2)C(F)(F)F)ccc1Sc1ccc(OCC(O)=O)c2CCCCc12
Show InChI InChI=1S/C32H31F3O6S/c1-38-17-5-2-6-18-39-28-19-22(20-40-24-12-10-23(11-13-24)32(33,34)35)9-15-30(28)42-29-16-14-27(41-21-31(36)37)25-7-3-4-8-26(25)29/h9-16,19H,3-5,7-8,17-18,20-21H2,1H3,(H,36,37)
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4n/an/an/a 470n/an/an/an/a



Amgen



Assay Description
The human PPARdelta ligand binding was directly measured using a scintillation proximity assay. Plates were read on a Packard TopCount. IC50 values f...


Bioorg Med Chem Lett 19: 3550-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.04.151
BindingDB Entry DOI: 10.7270/Q2NK3CC0
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50139702
PNG
(3-[(S)-2-((S)-2-Benzyloxycarbonylamino-3-methyl-bu...)
Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)NC(CC(O)=O)C(=O)CNS(=O)(=O)CCc1ccccc1
Show InChI InChI=1S/C29H38N4O9S/c1-19(2)26(33-29(39)42-18-22-12-8-5-9-13-22)28(38)31-20(3)27(37)32-23(16-25(35)36)24(34)17-30-43(40,41)15-14-21-10-6-4-7-11-21/h4-13,19-20,23,26,30H,14-18H2,1-3H3,(H,31,38)(H,32,37)(H,33,39)(H,35,36)/t20-,23?,26-/m0/s1
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4n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibitory activity against caspase-1


Bioorg Med Chem Lett 14: 809-12 (2004)


BindingDB Entry DOI: 10.7270/Q2FB52CR
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor delta


(Homo sapiens (Human))
BDBM29868
PNG
(alkynyl ether, 10)
Show SMILES Cc1c(C)c(Sc2ccc(COc3ccc(cc3)C(F)(F)F)cc2OCC#C)ccc1OCC(O)=O
Show InChI InChI=1S/C27H23F3O5S/c1-4-13-33-23-14-19(15-34-21-8-6-20(7-9-21)27(28,29)30)5-11-25(23)36-24-12-10-22(17(2)18(24)3)35-16-26(31)32/h1,5-12,14H,13,15-16H2,2-3H3,(H,31,32)
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4n/an/an/a 54n/an/an/an/a



Amgen



Assay Description
The human PPARdelta ligand binding was directly measured using a scintillation proximity assay. Plates were read on a Packard TopCount. IC50 values f...


Bioorg Med Chem Lett 19: 3550-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.04.151
BindingDB Entry DOI: 10.7270/Q2NK3CC0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine kinase non-receptor protein 2


(Homo sapiens (Human))
BDBM50421277
PNG
(CHEMBL2087653)
Show SMILES CNS(=O)(=O)c1ccc(cc1)-c1oc2ncnc(NC[C@@H]3CCCO3)c2c1-c1ccccc1 |r|
Show InChI InChI=1S/C24H24N4O4S/c1-25-33(29,30)19-11-9-17(10-12-19)22-20(16-6-3-2-4-7-16)21-23(27-15-28-24(21)32-22)26-14-18-8-5-13-31-18/h2-4,6-7,9-12,15,18,25H,5,8,13-14H2,1H3,(H,26,27,28)/t18-/m0/s1
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4n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His6-tagged ACK1 expressed in baculovirus infected Hi5 cells assessed as inhibition of autophosphorylation after 2 hrs by EL...


Bioorg Med Chem Lett 22: 6212-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.08.020
BindingDB Entry DOI: 10.7270/Q2VH5Q4X
More data for this
Ligand-Target Pair
Tyrosine kinase non-receptor protein 2


(Homo sapiens (Human))
BDBM50421283
PNG
(CHEMBL2087659)
Show SMILES O=C1CCCN1CCOc1ccc(cc1)-c1oc2ncnc(NC[C@@H]3CCCO3)c2c1-c1ccccc1 |r|
Show InChI InChI=1S/C29H30N4O4/c34-24-9-4-14-33(24)15-17-36-22-12-10-21(11-13-22)27-25(20-6-2-1-3-7-20)26-28(31-19-32-29(26)37-27)30-18-23-8-5-16-35-23/h1-3,6-7,10-13,19,23H,4-5,8-9,14-18H2,(H,30,31,32)/t23-/m0/s1
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4n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His6-tagged ACK1 expressed in baculovirus infected Hi5 cells assessed as inhibition of autophosphorylation after 2 hrs by EL...


Bioorg Med Chem Lett 22: 6212-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.08.020
BindingDB Entry DOI: 10.7270/Q2VH5Q4X
More data for this
Ligand-Target Pair
Tyrosine kinase non-receptor protein 2


(Homo sapiens (Human))
BDBM50421284
PNG
(CHEMBL2087660)
Show SMILES O=C1CCCN1CCOc1ccc(cc1)-c1[nH]c2ncnc(NC[C@@H]3CCCO3)c2c1-c1ccccc1 |r|
Show InChI InChI=1S/C29H31N5O3/c35-24-9-4-14-34(24)15-17-37-22-12-10-21(11-13-22)27-25(20-6-2-1-3-7-20)26-28(31-19-32-29(26)33-27)30-18-23-8-5-16-36-23/h1-3,6-7,10-13,19,23H,4-5,8-9,14-18H2,(H2,30,31,32,33)/t23-/m0/s1
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4n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His6-tagged ACK1 expressed in baculovirus infected Hi5 cells assessed as inhibition of autophosphorylation after 2 hrs by EL...


Bioorg Med Chem Lett 22: 6212-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.08.020
BindingDB Entry DOI: 10.7270/Q2VH5Q4X
More data for this
Ligand-Target Pair
Tyrosine kinase non-receptor protein 2


(Homo sapiens (Human))
BDBM50421254
PNG
(CHEMBL2087872)
Show SMILES Fc1ccccc1-c1c([nH]c2ncnc(NC[C@@H]3CCCO3)c12)-c1ccc(OCCN2CCCC2)cc1 |r,wU:17.17,(1.31,-33.66,;.28,-32.51,;.76,-31.05,;-.28,-29.91,;-1.79,-30.23,;-2.26,-31.7,;-1.23,-32.83,;-1.7,-34.3,;-.79,-35.55,;-1.7,-36.81,;-3.18,-36.33,;-4.51,-37.1,;-5.85,-36.33,;-5.84,-34.78,;-4.51,-34.01,;-4.52,-32.47,;-5.86,-31.71,;-7.19,-32.48,;-8.59,-31.86,;-9.61,-33.01,;-8.84,-34.34,;-7.34,-34.01,;-3.18,-34.78,;.74,-35.55,;1.51,-36.88,;3.05,-36.88,;3.82,-35.55,;5.36,-35.55,;6.13,-36.88,;7.67,-36.88,;8.44,-35.54,;9.97,-35.37,;10.29,-33.87,;8.95,-33.1,;7.81,-34.13,;3.04,-34.21,;1.51,-34.22,)|
Show InChI InChI=1S/C29H32FN5O2/c30-24-8-2-1-7-23(24)25-26-28(31-18-22-6-5-16-36-22)32-19-33-29(26)34-27(25)20-9-11-21(12-10-20)37-17-15-35-13-3-4-14-35/h1-2,7-12,19,22H,3-6,13-18H2,(H2,31,32,33,34)/t22-/m0/s1
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4n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His6-tagged ACK1 expressed in baculovirus infected Hi5 cells assessed as inhibition of autophosphorylation after 2 hrs by EL...


Bioorg Med Chem Lett 22: 6212-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.08.020
BindingDB Entry DOI: 10.7270/Q2VH5Q4X
More data for this
Ligand-Target Pair
Tyrosine kinase non-receptor protein 2


(Homo sapiens (Human))
BDBM50421261
PNG
(CHEMBL2087879)
Show SMILES CN(C)CCOc1ccc(cc1)-c1oc2ncnc(NCC3SCCCS3)c2c1-c1ccccc1
Show InChI InChI=1S/C27H30N4O2S2/c1-31(2)13-14-32-21-11-9-20(10-12-21)25-23(19-7-4-3-5-8-19)24-26(29-18-30-27(24)33-25)28-17-22-34-15-6-16-35-22/h3-5,7-12,18,22H,6,13-17H2,1-2H3,(H,28,29,30)
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4n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His6-tagged ACK1 expressed in baculovirus infected Hi5 cells assessed as inhibition of autophosphorylation after 2 hrs by EL...


Bioorg Med Chem Lett 22: 6212-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.08.020
BindingDB Entry DOI: 10.7270/Q2VH5Q4X
More data for this
Ligand-Target Pair
Tyrosine kinase non-receptor protein 2


(Homo sapiens (Human))
BDBM50421280
PNG
(CHEMBL2087656)
Show SMILES C(CN1CCOCC1)Oc1ccc(cc1)-c1oc2ncnc(NC[C@@H]3CCCO3)c2c1-c1ccccc1 |r|
Show InChI InChI=1S/C29H32N4O4/c1-2-5-21(6-3-1)25-26-28(30-19-24-7-4-15-35-24)31-20-32-29(26)37-27(25)22-8-10-23(11-9-22)36-18-14-33-12-16-34-17-13-33/h1-3,5-6,8-11,20,24H,4,7,12-19H2,(H,30,31,32)/t24-/m0/s1
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4n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His6-tagged ACK1 expressed in baculovirus infected Hi5 cells assessed as inhibition of autophosphorylation after 2 hrs by EL...


Bioorg Med Chem Lett 22: 6212-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.08.020
BindingDB Entry DOI: 10.7270/Q2VH5Q4X
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor delta


(Homo sapiens (Human))
BDBM29879
PNG
(alkynyl ether, 21)
Show SMILES CCC#CCOc1cc(COc2ccc(cc2)C(F)(F)F)ccc1Sc1ccc(OCC(O)=O)c2CCCCc12
Show InChI InChI=1S/C31H29F3O5S/c1-2-3-6-17-37-27-18-21(19-38-23-12-10-22(11-13-23)31(32,33)34)9-15-29(27)40-28-16-14-26(39-20-30(35)36)24-7-4-5-8-25(24)28/h9-16,18H,2,4-5,7-8,17,19-20H2,1H3,(H,35,36)
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5n/an/an/a 44n/an/an/an/a



Amgen



Assay Description
The human PPARdelta ligand binding was directly measured using a scintillation proximity assay. Plates were read on a Packard TopCount. IC50 values f...


Bioorg Med Chem Lett 19: 3550-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.04.151
BindingDB Entry DOI: 10.7270/Q2NK3CC0
More data for this
Ligand-Target Pair
Tyrosine kinase non-receptor protein 2


(Homo sapiens (Human))
BDBM50204587
PNG
((S)-6-(4-(2-(dimethylamino)ethoxy)phenyl)-5-phenyl...)
Show SMILES CN(C)CCOc1ccc(cc1)-c1oc2ncnc(NC[C@@H]3CCCO3)c2c1-c1ccccc1
Show InChI InChI=1S/C27H30N4O3/c1-31(2)14-16-33-21-12-10-20(11-13-21)25-23(19-7-4-3-5-8-19)24-26(29-18-30-27(24)34-25)28-17-22-9-6-15-32-22/h3-5,7-8,10-13,18,22H,6,9,14-17H2,1-2H3,(H,28,29,30)/t22-/m0/s1
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5n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His6-tagged ACK1 expressed in baculovirus infected Hi5 cells assessed as inhibition of autophosphorylation after 2 hrs by EL...


Bioorg Med Chem Lett 22: 6212-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.08.020
BindingDB Entry DOI: 10.7270/Q2VH5Q4X
More data for this
Ligand-Target Pair
Tyrosine kinase non-receptor protein 2


(Homo sapiens (Human))
BDBM50246261
PNG
(CHEMBL487054 | N3-(2,6-dichlorophenyl)-1-(3-(dimet...)
Show SMILES CN(C)CCCn1nc(Nc2c(Cl)cccc2Cl)c2cnc(Nc3ccccc3)nc12
Show InChI InChI=1S/C22H23Cl2N7/c1-30(2)12-7-13-31-21-16(14-25-22(28-21)26-15-8-4-3-5-9-15)20(29-31)27-19-17(23)10-6-11-18(19)24/h3-6,8-11,14H,7,12-13H2,1-2H3,(H,27,29)(H,25,26,28)
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5n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of histidine-tagged ACK1 (amino acids 117 to 489) (unknown origin) expressed in SF9 cells


Bioorg Med Chem Lett 18: 6352-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.10.092
BindingDB Entry DOI: 10.7270/Q2B56JKZ
More data for this
Ligand-Target Pair
Tyrosine kinase non-receptor protein 2


(Homo sapiens (Human))
BDBM50246260
PNG
(CHEMBL487241 | N3-(2,6-dichlorophenyl)-1-(2-(dimet...)
Show SMILES CN(C)CCn1nc(Nc2c(Cl)cccc2Cl)c2cnc(Nc3ccccc3)nc12
Show InChI InChI=1S/C21H21Cl2N7/c1-29(2)11-12-30-20-15(13-24-21(27-20)25-14-7-4-3-5-8-14)19(28-30)26-18-16(22)9-6-10-17(18)23/h3-10,13H,11-12H2,1-2H3,(H,26,28)(H,24,25,27)
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5n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of histidine-tagged ACK1 (amino acids 117 to 489) (unknown origin) expressed in SF9 cells


Bioorg Med Chem Lett 18: 6352-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.10.092
BindingDB Entry DOI: 10.7270/Q2B56JKZ
More data for this
Ligand-Target Pair
Tyrosine kinase non-receptor protein 2


(Homo sapiens (Human))
BDBM50421272
PNG
(CHEMBL2087648)
Show SMILES COc1ccc(cc1)-c1oc2ncnc(NC[C@@H]3CCCO3)c2c1-c1ccccc1 |r|
Show InChI InChI=1S/C24H23N3O3/c1-28-18-11-9-17(10-12-18)22-20(16-6-3-2-4-7-16)21-23(26-15-27-24(21)30-22)25-14-19-8-5-13-29-19/h2-4,6-7,9-12,15,19H,5,8,13-14H2,1H3,(H,25,26,27)/t19-/m0/s1
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5n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His6-tagged ACK1 expressed in baculovirus infected Hi5 cells assessed as inhibition of autophosphorylation after 2 hrs by EL...


Bioorg Med Chem Lett 22: 6212-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.08.020
BindingDB Entry DOI: 10.7270/Q2VH5Q4X
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50050794
PNG
(2-(4,6-Dimethoxy-pyrimidin-2-yloxy)-3-methoxy-3,3-...)
Show SMILES COc1cc(OC)nc(OC(C(O)=O)C(OC)(c2ccccc2)c2ccccc2)n1
Show InChI InChI=1S/C22H22N2O6/c1-27-17-14-18(28-2)24-21(23-17)30-19(20(25)26)22(29-3,15-10-6-4-7-11-15)16-12-8-5-9-13-16/h4-14,19H,1-3H3,(H,25,26)
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6n/an/an/an/an/an/an/an/a



BASF AG

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards human Endothelin A receptor by measuring its ability to displace [125I]-ET-1 from CHO cells


J Med Chem 39: 2123-8 (1996)


Article DOI: 10.1021/jm960274q
BindingDB Entry DOI: 10.7270/Q2G44PDH
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor delta


(Homo sapiens (Human))
BDBM29878
PNG
(alkynyl ether, 20)
Show SMILES CC#CCOc1cc(COc2ccc(cc2)C(F)(F)F)ccc1Sc1ccc(OCC(O)=O)c2CCCCc12
Show InChI InChI=1S/C30H27F3O5S/c1-2-3-16-36-26-17-20(18-37-22-11-9-21(10-12-22)30(31,32)33)8-14-28(26)39-27-15-13-25(38-19-29(34)35)23-6-4-5-7-24(23)27/h8-15,17H,4-7,16,18-19H2,1H3,(H,34,35)
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6n/an/an/a 43n/an/an/an/a



Amgen



Assay Description
The human PPARdelta ligand binding was directly measured using a scintillation proximity assay. Plates were read on a Packard TopCount. IC50 values f...


Bioorg Med Chem Lett 19: 3550-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.04.151
BindingDB Entry DOI: 10.7270/Q2NK3CC0
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor delta


(Homo sapiens (Human))
BDBM29883
PNG
(alkynyl ether, 25)
Show SMILES C[C@H](O)C#CCOc1cc(COc2ccc(cc2)C(F)(F)F)ccc1Sc1ccc(OCC(O)=O)c2CCCCc12 |r|
Show InChI InChI=1S/C31H29F3O6S/c1-20(35)5-4-16-38-27-17-21(18-39-23-11-9-22(10-12-23)31(32,33)34)8-14-29(27)41-28-15-13-26(40-19-30(36)37)24-6-2-3-7-25(24)28/h8-15,17,20,35H,2-3,6-7,16,18-19H2,1H3,(H,36,37)/t20-/m0/s1
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6n/an/an/a 1.20E+3n/an/an/an/a



Amgen



Assay Description
The human PPARdelta ligand binding was directly measured using a scintillation proximity assay. Plates were read on a Packard TopCount. IC50 values f...


Bioorg Med Chem Lett 19: 3550-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.04.151
BindingDB Entry DOI: 10.7270/Q2NK3CC0
More data for this
Ligand-Target Pair
Tyrosine kinase non-receptor protein 2


(Homo sapiens (Human))
BDBM50421279
PNG
(CHEMBL2087655)
Show SMILES CN(C)CCOc1ccc(cc1)-c1[nH]c2ncnc(NC[C@@H]3CCCO3)c2c1-c1ccccc1 |r|
Show InChI InChI=1S/C27H31N5O2/c1-32(2)14-16-34-21-12-10-20(11-13-21)25-23(19-7-4-3-5-8-19)24-26(29-18-30-27(24)31-25)28-17-22-9-6-15-33-22/h3-5,7-8,10-13,18,22H,6,9,14-17H2,1-2H3,(H2,28,29,30,31)/t22-/m0/s1
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6n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His6-tagged ACK1 expressed in baculovirus infected Hi5 cells assessed as inhibition of autophosphorylation after 2 hrs by EL...


Bioorg Med Chem Lett 22: 6212-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.08.020
BindingDB Entry DOI: 10.7270/Q2VH5Q4X
More data for this
Ligand-Target Pair
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