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Compile Data Set for Download or QSAR

Found 379 hits with Last Name = 'selness' and Initial = 'sr'   
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
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50314073
PNG
(3-(3-bromo-4-(2,4-difluorobenzyloxy)-6-methyl-2-ox...)
Show SMILES CNC(=O)c1ccc(C)c(c1)-n1c(C)cc(OCc2ccc(F)cc2F)c(Br)c1=O |(29.32,-4.45,;29.32,-2.91,;27.99,-2.14,;26.65,-2.91,;27.99,-.6,;29.32,.17,;29.31,1.72,;27.98,2.48,;27.97,4.02,;26.66,1.71,;26.65,.17,;25.32,2.48,;25.32,4.03,;26.65,4.8,;23.98,4.79,;22.65,4.02,;21.32,4.79,;19.99,4.02,;18.65,4.79,;18.65,6.33,;17.32,7.1,;16,6.33,;14.66,7.1,;15.99,4.78,;17.32,4.02,;17.33,2.48,;22.65,2.48,;21.32,1.71,;23.99,1.71,;23.99,.17,)|
Show InChI InChI=1S/C22H19BrF2N2O3/c1-12-4-5-14(21(28)26-3)9-18(12)27-13(2)8-19(20(23)22(27)29)30-11-15-6-7-16(24)10-17(15)25/h4-10H,11H2,1-3H3,(H,26,28)
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2.90n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of p38alpha kinase


Bioorg Med Chem Lett 21: 3856-60 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.006
BindingDB Entry DOI: 10.7270/Q2G73F2S
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
MAP kinase p38


(Homo sapiens (Human))
BDBM50346920
PNG
(CHEMBL1795686)
Show SMILES CCc1c(OCc2ccc(F)cc2F)ncn(-c2cc(ccc2C)C(=O)NCCO)c1=O
Show InChI InChI=1S/C23H23F2N3O4/c1-3-18-22(32-12-16-6-7-17(24)11-19(16)25)27-13-28(23(18)31)20-10-15(5-4-14(20)2)21(30)26-8-9-29/h4-7,10-11,13,29H,3,8-9,12H2,1-2H3,(H,26,30)
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6n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of p38beta kinase


Bioorg Med Chem Lett 21: 3856-60 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.006
BindingDB Entry DOI: 10.7270/Q2G73F2S
More data for this
Ligand-Target Pair
MAP kinase p38


(Homo sapiens (Human))
BDBM50346919
PNG
(CHEMBL1795685)
Show SMILES Cc1ccc(cc1-n1cnc(OCc2ccc(F)cc2F)c(C)c1=O)C(=O)NCCO
Show InChI InChI=1S/C22H21F2N3O4/c1-13-3-4-15(20(29)25-7-8-28)9-19(13)27-12-26-21(14(2)22(27)30)31-11-16-5-6-17(23)10-18(16)24/h3-6,9-10,12,28H,7-8,11H2,1-2H3,(H,25,29)
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17n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of p38beta kinase


Bioorg Med Chem Lett 21: 3856-60 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.006
BindingDB Entry DOI: 10.7270/Q2G73F2S
More data for this
Ligand-Target Pair
MAP kinase p38


(Homo sapiens (Human))
BDBM50314073
PNG
(3-(3-bromo-4-(2,4-difluorobenzyloxy)-6-methyl-2-ox...)
Show SMILES CNC(=O)c1ccc(C)c(c1)-n1c(C)cc(OCc2ccc(F)cc2F)c(Br)c1=O |(29.32,-4.45,;29.32,-2.91,;27.99,-2.14,;26.65,-2.91,;27.99,-.6,;29.32,.17,;29.31,1.72,;27.98,2.48,;27.97,4.02,;26.66,1.71,;26.65,.17,;25.32,2.48,;25.32,4.03,;26.65,4.8,;23.98,4.79,;22.65,4.02,;21.32,4.79,;19.99,4.02,;18.65,4.79,;18.65,6.33,;17.32,7.1,;16,6.33,;14.66,7.1,;15.99,4.78,;17.32,4.02,;17.33,2.48,;22.65,2.48,;21.32,1.71,;23.99,1.71,;23.99,.17,)|
Show InChI InChI=1S/C22H19BrF2N2O3/c1-12-4-5-14(21(28)26-3)9-18(12)27-13(2)8-19(20(23)22(27)29)30-11-15-6-7-16(24)10-17(15)25/h4-10H,11H2,1-3H3,(H,26,28)
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40n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of p38beta kinase


Bioorg Med Chem Lett 21: 3856-60 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.006
BindingDB Entry DOI: 10.7270/Q2G73F2S
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50346918
PNG
(CHEMBL1738710)
Show SMILES Cc1ccc(cc1-n1cnc(OCc2ccc(F)cc2F)c(Cl)c1=O)C(=O)NCCO
Show InChI InChI=1S/C21H18ClF2N3O4/c1-12-2-3-13(19(29)25-6-7-28)8-17(12)27-11-26-20(18(22)21(27)30)31-10-14-4-5-15(23)9-16(14)24/h2-5,8-9,11,28H,6-7,10H2,1H3,(H,25,29)
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193n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of p38alpha kinase


Bioorg Med Chem Lett 21: 3856-60 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.006
BindingDB Entry DOI: 10.7270/Q2G73F2S
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mitogen-activated protein kinase 9


(Homo sapiens (Human))
BDBM50314073
PNG
(3-(3-bromo-4-(2,4-difluorobenzyloxy)-6-methyl-2-ox...)
Show SMILES CNC(=O)c1ccc(C)c(c1)-n1c(C)cc(OCc2ccc(F)cc2F)c(Br)c1=O |(29.32,-4.45,;29.32,-2.91,;27.99,-2.14,;26.65,-2.91,;27.99,-.6,;29.32,.17,;29.31,1.72,;27.98,2.48,;27.97,4.02,;26.66,1.71,;26.65,.17,;25.32,2.48,;25.32,4.03,;26.65,4.8,;23.98,4.79,;22.65,4.02,;21.32,4.79,;19.99,4.02,;18.65,4.79,;18.65,6.33,;17.32,7.1,;16,6.33,;14.66,7.1,;15.99,4.78,;17.32,4.02,;17.33,2.48,;22.65,2.48,;21.32,1.71,;23.99,1.71,;23.99,.17,)|
Show InChI InChI=1S/C22H19BrF2N2O3/c1-12-4-5-14(21(28)26-3)9-18(12)27-13(2)8-19(20(23)22(27)29)30-11-15-6-7-16(24)10-17(15)25/h4-10H,11H2,1-3H3,(H,26,28)
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>4.00E+5n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of JNK2


Bioorg Med Chem Lett 21: 3856-60 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.006
BindingDB Entry DOI: 10.7270/Q2G73F2S
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (Human))
BDBM50336181
PNG
(1-(4-{[3-Carbamoyl-1-(4-fluorophenyl)-4,5-dihydro-...)
Show SMILES Cn1cc(CN2CCN(C(C2)C(O)=O)c2cc(C(=O)Nc3ccc4CCc5c(nn(c5-c4c3)-c3ccc(F)cc3)C(N)=O)c(Cl)cn2)cn1
Show InChI InChI=1S/C34H31ClFN9O4/c1-42-16-19(14-39-42)17-43-10-11-44(28(18-43)34(48)49)29-13-26(27(35)15-38-29)33(47)40-22-6-2-20-3-9-24-30(32(37)46)41-45(31(24)25(20)12-22)23-7-4-21(36)5-8-23/h2,4-8,12-16,28H,3,9-11,17-18H2,1H3,(H2,37,46)(H,40,47)(H,48,49)
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n/an/a 0.5n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant IKK2 in human PBMC


Bioorg Med Chem 19: 1242-55 (2011)


Article DOI: 10.1016/j.bmc.2010.12.027
BindingDB Entry DOI: 10.7270/Q2F76CTN
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (Human))
BDBM50336163
PNG
(8-[(5-Chloro-2-{4-[(1-methyl-1H-pyrazol-4-yl)methy...)
Show SMILES NC(=O)c1nn(c-2c1CCc1ccc(NC(=O)c3cc(ncc3Cl)N3CCN(Cc4cnn(CC(O)=O)c4)CC3)cc-21)-c1ccc(F)cc1
Show InChI InChI=1S/C34H31ClFN9O4/c35-28-16-38-29(43-11-9-42(10-12-43)17-20-15-39-44(18-20)19-30(46)47)14-27(28)34(49)40-23-5-1-21-2-8-25-31(33(37)48)41-45(32(25)26(21)13-23)24-6-3-22(36)4-7-24/h1,3-7,13-16,18H,2,8-12,17,19H2,(H2,37,48)(H,40,49)(H,46,47)
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n/an/a 0.5n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant IKK2 in human PBMC


Bioorg Med Chem 19: 1242-55 (2011)


Article DOI: 10.1016/j.bmc.2010.12.027
BindingDB Entry DOI: 10.7270/Q2F76CTN
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (Human))
BDBM50336172
PNG
(8-(5-chloro-2-(4-hydroxypiperidin-1-yl)isonicotina...)
Show SMILES NC(=O)c1nn(c-2c1CCc1ccc(NC(=O)c3cc(ncc3Cl)N3CCC(O)CC3)cc-21)-c1ccc(F)cc1
Show InChI InChI=1S/C29H26ClFN6O3/c30-24-15-33-25(36-11-9-20(38)10-12-36)14-23(24)29(40)34-18-5-1-16-2-8-21-26(28(32)39)35-37(27(21)22(16)13-18)19-6-3-17(31)4-7-19/h1,3-7,13-15,20,38H,2,8-12H2,(H2,32,39)(H,34,40)
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n/an/a 0.600n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant IKK2 in human PBMC


Bioorg Med Chem 19: 1242-55 (2011)


Article DOI: 10.1016/j.bmc.2010.12.027
BindingDB Entry DOI: 10.7270/Q2F76CTN
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (Human))
BDBM50336173
PNG
(8-(5-chloro-2-(2-methoxyethylamino)isonicotinamido...)
Show SMILES COCCNc1cc(C(=O)Nc2ccc3CCc4c(nn(c4-c3c2)-c2ccc(F)cc2)C(N)=O)c(Cl)cn1
Show InChI InChI=1S/C27H24ClFN6O3/c1-38-11-10-31-23-13-21(22(28)14-32-23)27(37)33-17-6-2-15-3-9-19-24(26(30)36)34-35(25(19)20(15)12-17)18-7-4-16(29)5-8-18/h2,4-8,12-14H,3,9-11H2,1H3,(H2,30,36)(H,31,32)(H,33,37)
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n/an/a 0.600n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant IKK2 in human PBMC


Bioorg Med Chem 19: 1242-55 (2011)


Article DOI: 10.1016/j.bmc.2010.12.027
BindingDB Entry DOI: 10.7270/Q2F76CTN
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (Human))
BDBM50336193
PNG
(8-{[2-(4-{[1-(2-Amino-2-oxoethyl)-1H-pyrazol-4-yl]...)
Show SMILES NC(=O)Cn1cc(CN2CCN(CC2)c2cc(C(=O)Nc3ccc4CCc5c(nn(c5-c4c3)-c3ccc(F)cc3)C(N)=O)c(Cl)cn2)cn1
Show InChI InChI=1S/C34H32ClFN10O3/c35-28-16-39-30(44-11-9-43(10-12-44)17-20-15-40-45(18-20)19-29(37)47)14-27(28)34(49)41-23-5-1-21-2-8-25-31(33(38)48)42-46(32(25)26(21)13-23)24-6-3-22(36)4-7-24/h1,3-7,13-16,18H,2,8-12,17,19H2,(H2,37,47)(H2,38,48)(H,41,49)
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n/an/a 0.900n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant IKK2 in human PBMC


Bioorg Med Chem 19: 1242-55 (2011)


Article DOI: 10.1016/j.bmc.2010.12.027
BindingDB Entry DOI: 10.7270/Q2F76CTN
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50347099
PNG
(CHEMBL1797202)
Show SMILES Cc1cc(OCc2ccc(F)cc2F)c(Br)c(=O)n1-c1c(Cl)cccc1Cl |(3.97,-20.05,;2.63,-20.81,;1.31,-20.04,;-.02,-20.81,;-1.36,-20.05,;-2.69,-20.82,;-4.03,-20.06,;-5.35,-20.83,;-6.68,-20.07,;-6.69,-18.52,;-8.03,-17.76,;-5.36,-17.75,;-4.02,-18.52,;-2.69,-17.75,;-.02,-22.35,;-1.36,-23.13,;1.31,-23.12,;1.31,-24.66,;2.63,-22.35,;3.97,-23.13,;5.29,-22.36,;5.29,-20.82,;6.62,-23.12,;6.63,-24.67,;5.29,-25.44,;3.96,-24.67,;2.62,-25.43,)|
Show InChI InChI=1S/C19H12BrCl2F2NO2/c1-10-7-16(27-9-11-5-6-12(23)8-15(11)24)17(20)19(26)25(10)18-13(21)3-2-4-14(18)22/h2-8H,9H2,1H3
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n/an/a 1n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of p38alpha assessed as phosphorylation of fluorescently-labelled MK2 using Hsp27 peptide as substrate after 60 mins by fluorescence assay


Bioorg Med Chem Lett 21: 4059-65 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.120
BindingDB Entry DOI: 10.7270/Q25Q4WFH
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (Human))
BDBM50336176
PNG
(CHEMBL1669565 | Ethyl [4-({4-[4-({[3-(aminocarbony...)
Show SMILES CCOC(=O)Cn1cc(CN2CCN(CC2)c2cc(C(=O)Nc3ccc4CCc5c(nn(c5-c4c3)-c3ccc(F)cc3)C(N)=O)c(Cl)cn2)cn1
Show InChI InChI=1S/C36H35ClFN9O4/c1-2-51-32(48)21-46-20-22(17-41-46)19-44-11-13-45(14-12-44)31-16-29(30(37)18-40-31)36(50)42-25-7-3-23-4-10-27-33(35(39)49)43-47(34(27)28(23)15-25)26-8-5-24(38)6-9-26/h3,5-9,15-18,20H,2,4,10-14,19,21H2,1H3,(H2,39,49)(H,42,50)
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n/an/a 1n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant IKK2 in human PBMC


Bioorg Med Chem 19: 1242-55 (2011)


Article DOI: 10.1016/j.bmc.2010.12.027
BindingDB Entry DOI: 10.7270/Q2F76CTN
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (Human))
BDBM50336199
PNG
(8-[(5-Chloro-2-{4-[(1-{2-[(2-hydroxyethyl)amino]-2...)
Show SMILES NC(=O)c1nn(c-2c1CCc1ccc(NC(=O)c3cc(ncc3Cl)N3CCN(Cc4cnn(CC(=O)NCCO)c4)CC3)cc-21)-c1ccc(F)cc1
Show InChI InChI=1S/C36H36ClFN10O4/c37-30-18-41-31(46-12-10-45(11-13-46)19-22-17-42-47(20-22)21-32(50)40-9-14-49)16-29(30)36(52)43-25-5-1-23-2-8-27-33(35(39)51)44-48(34(27)28(23)15-25)26-6-3-24(38)4-7-26/h1,3-7,15-18,20,49H,2,8-14,19,21H2,(H2,39,51)(H,40,50)(H,43,52)
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n/an/a 1n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant IKK2 in human PBMC


Bioorg Med Chem 19: 1242-55 (2011)


Article DOI: 10.1016/j.bmc.2010.12.027
BindingDB Entry DOI: 10.7270/Q2F76CTN
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (Human))
BDBM50336190
PNG
(CHEMBL1669596 | Methyl [4-({4-[4-({[3-(aminocarbon...)
Show SMILES COC(=O)Cn1cc(CN2CCN(CC2)c2cc(C(=O)Nc3ccc4CCc5c(nn(c5-c4c3)-c3ccc(F)cc3)C(N)=O)c(Cl)cn2)cn1
Show InChI InChI=1S/C35H33ClFN9O4/c1-50-31(47)20-45-19-21(16-40-45)18-43-10-12-44(13-11-43)30-15-28(29(36)17-39-30)35(49)41-24-6-2-22-3-9-26-32(34(38)48)42-46(33(26)27(22)14-24)25-7-4-23(37)5-8-25/h2,4-8,14-17,19H,3,9-13,18,20H2,1H3,(H2,38,48)(H,41,49)
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant IKK2 in human PBMC


Bioorg Med Chem 19: 1242-55 (2011)


Article DOI: 10.1016/j.bmc.2010.12.027
BindingDB Entry DOI: 10.7270/Q2F76CTN
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50314073
PNG
(3-(3-bromo-4-(2,4-difluorobenzyloxy)-6-methyl-2-ox...)
Show SMILES CNC(=O)c1ccc(C)c(c1)-n1c(C)cc(OCc2ccc(F)cc2F)c(Br)c1=O |(29.32,-4.45,;29.32,-2.91,;27.99,-2.14,;26.65,-2.91,;27.99,-.6,;29.32,.17,;29.31,1.72,;27.98,2.48,;27.97,4.02,;26.66,1.71,;26.65,.17,;25.32,2.48,;25.32,4.03,;26.65,4.8,;23.98,4.79,;22.65,4.02,;21.32,4.79,;19.99,4.02,;18.65,4.79,;18.65,6.33,;17.32,7.1,;16,6.33,;14.66,7.1,;15.99,4.78,;17.32,4.02,;17.33,2.48,;22.65,2.48,;21.32,1.71,;23.99,1.71,;23.99,.17,)|
Show InChI InChI=1S/C22H19BrF2N2O3/c1-12-4-5-14(21(28)26-3)9-18(12)27-13(2)8-19(20(23)22(27)29)30-11-15-6-7-16(24)10-17(15)25/h4-10H,11H2,1-3H3,(H,26,28)
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n/an/a 1.10n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of p38alpha kinase-dependent HSP-27 phosphorylation in human U937 cells


Bioorg Med Chem Lett 21: 3856-60 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.006
BindingDB Entry DOI: 10.7270/Q2G73F2S
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (Human))
BDBM50336170
PNG
(8-(5-chloro-2-(4-methylpiperazin-1-yl)isonicotinam...)
Show SMILES CN1CCN(CC1)c1cc(C(=O)Nc2ccc3CCc4c(nn(c4-c3c2)-c2cccc(O)c2)C(N)=O)c(Cl)cn1
Show InChI InChI=1S/C29H28ClN7O3/c1-35-9-11-36(12-10-35)25-15-23(24(30)16-32-25)29(40)33-18-7-5-17-6-8-21-26(28(31)39)34-37(27(21)22(17)13-18)19-3-2-4-20(38)14-19/h2-5,7,13-16,38H,6,8-12H2,1H3,(H2,31,39)(H,33,40)
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant IKK2 in human PBMC


Bioorg Med Chem 19: 1242-55 (2011)


Article DOI: 10.1016/j.bmc.2010.12.027
BindingDB Entry DOI: 10.7270/Q2F76CTN
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (Human))
BDBM50336191
PNG
(2-methoxyethyl 2-(4-((4-(4-(3-carbamoyl-1-(4-fluor...)
Show SMILES COCCOC(=O)Cn1cc(CN2CCN(CC2)c2cc(C(=O)Nc3ccc4CCc5c(nn(c5-c4c3)-c3ccc(F)cc3)C(N)=O)c(Cl)cn2)cn1
Show InChI InChI=1S/C37H37ClFN9O5/c1-52-14-15-53-33(49)22-47-21-23(18-42-47)20-45-10-12-46(13-11-45)32-17-30(31(38)19-41-32)37(51)43-26-6-2-24-3-9-28-34(36(40)50)44-48(35(28)29(24)16-26)27-7-4-25(39)5-8-27/h2,4-8,16-19,21H,3,9-15,20,22H2,1H3,(H2,40,50)(H,43,51)
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n/an/a 1.30n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant IKK2 in human PBMC


Bioorg Med Chem 19: 1242-55 (2011)


Article DOI: 10.1016/j.bmc.2010.12.027
BindingDB Entry DOI: 10.7270/Q2F76CTN
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (Human))
BDBM50336197
PNG
(8-[(5-Chloro-2-{4-[(1-{2-[(2-methoxyethyl)amino]-2...)
Show SMILES COCCNC(=O)Cn1cc(CN2CCN(CC2)c2cc(C(=O)Nc3ccc4CCc5c(nn(c5-c4c3)-c3ccc(F)cc3)C(N)=O)c(Cl)cn2)cn1
Show InChI InChI=1S/C37H38ClFN10O4/c1-53-15-10-41-33(50)22-48-21-23(18-43-48)20-46-11-13-47(14-12-46)32-17-30(31(38)19-42-32)37(52)44-26-6-2-24-3-9-28-34(36(40)51)45-49(35(28)29(24)16-26)27-7-4-25(39)5-8-27/h2,4-8,16-19,21H,3,9-15,20,22H2,1H3,(H2,40,51)(H,41,50)(H,44,52)
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant IKK2 in human PBMC


Bioorg Med Chem 19: 1242-55 (2011)


Article DOI: 10.1016/j.bmc.2010.12.027
BindingDB Entry DOI: 10.7270/Q2F76CTN
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (Human))
BDBM50336194
PNG
(8-({5-Chloro-2-[4-({1-[2-(methylamino)-2-oxoethyl]...)
Show SMILES CNC(=O)Cn1cc(CN2CCN(CC2)c2cc(C(=O)Nc3ccc4CCc5c(nn(c5-c4c3)-c3ccc(F)cc3)C(N)=O)c(Cl)cn2)cn1
Show InChI InChI=1S/C35H34ClFN10O3/c1-39-31(48)20-46-19-21(16-41-46)18-44-10-12-45(13-11-44)30-15-28(29(36)17-40-30)35(50)42-24-6-2-22-3-9-26-32(34(38)49)43-47(33(26)27(22)14-24)25-7-4-23(37)5-8-25/h2,4-8,14-17,19H,3,9-13,18,20H2,1H3,(H2,38,49)(H,39,48)(H,42,50)
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant IKK2 in human PBMC


Bioorg Med Chem 19: 1242-55 (2011)


Article DOI: 10.1016/j.bmc.2010.12.027
BindingDB Entry DOI: 10.7270/Q2F76CTN
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (Human))
BDBM50308585
PNG
(8-{[5-Chloro-2-(4-methylpiperazin-1-yl)isonicotino...)
Show SMILES CN1CCN(CC1)c1cc(C(=O)Nc2ccc3CCc4c(nn(c4-c3c2)-c2ccc(F)cc2)C(N)=O)c(Cl)cn1
Show InChI InChI=1S/C29H27ClFN7O2/c1-36-10-12-37(13-11-36)25-15-23(24(30)16-33-25)29(40)34-19-6-2-17-3-9-21-26(28(32)39)35-38(27(21)22(17)14-19)20-7-4-18(31)5-8-20/h2,4-8,14-16H,3,9-13H2,1H3,(H2,32,39)(H,34,40)
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n/an/a 1.60n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant IKK2 in human PBMC


Bioorg Med Chem 19: 1242-55 (2011)


Article DOI: 10.1016/j.bmc.2010.12.027
BindingDB Entry DOI: 10.7270/Q2F76CTN
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (Human))
BDBM50308590
PNG
(8-({5-Chloro-2-[4-(2-methoxyethyl)piperazin-1-yl]i...)
Show SMILES COCCN1CCN(CC1)c1cc(C(=O)Nc2ccc3CCc4c(nn(c4-c3c2)-c2ccc(F)cc2)C(N)=O)c(Cl)cn1
Show InChI InChI=1S/C31H31ClFN7O3/c1-43-15-14-38-10-12-39(13-11-38)27-17-25(26(32)18-35-27)31(42)36-21-6-2-19-3-9-23-28(30(34)41)37-40(29(23)24(19)16-21)22-7-4-20(33)5-8-22/h2,4-8,16-18H,3,9-15H2,1H3,(H2,34,41)(H,36,42)
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n/an/a 1.90n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant IKK2 in human PBMC


Bioorg Med Chem 19: 1242-55 (2011)


Article DOI: 10.1016/j.bmc.2010.12.027
BindingDB Entry DOI: 10.7270/Q2F76CTN
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (Human))
BDBM50336183
PNG
(8-({5-Chloro-2-[4-(1H-pyrazol-4-ylmethyl)piperazin...)
Show SMILES NC(=O)c1nn(c-2c1CCc1ccc(NC(=O)c3cc(ncc3Cl)N3CCN(Cc4cn[nH]c4)CC3)cc-21)-c1ccc(F)cc1
Show InChI InChI=1S/C32H29ClFN9O2/c33-27-17-36-28(42-11-9-41(10-12-42)18-19-15-37-38-16-19)14-26(27)32(45)39-22-5-1-20-2-8-24-29(31(35)44)40-43(30(24)25(20)13-22)23-6-3-21(34)4-7-23/h1,3-7,13-17H,2,8-12,18H2,(H2,35,44)(H,37,38)(H,39,45)
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant IKK2 in human PBMC


Bioorg Med Chem 19: 1242-55 (2011)


Article DOI: 10.1016/j.bmc.2010.12.027
BindingDB Entry DOI: 10.7270/Q2F76CTN
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50347100
PNG
(CHEMBL1797203)
Show SMILES Cc1cccc(C)c1-n1c(C)cc(OCc2ccc(F)cc2F)c(Br)c1=O |(29.24,-20.12,;29.24,-21.66,;30.57,-22.42,;30.57,-23.97,;29.24,-24.74,;27.91,-23.97,;26.57,-24.73,;27.92,-22.43,;26.58,-21.65,;26.58,-20.11,;27.92,-19.35,;25.25,-19.34,;23.92,-20.11,;22.59,-19.35,;21.26,-20.12,;19.92,-19.36,;18.6,-20.13,;17.27,-19.37,;17.26,-17.82,;15.92,-17.06,;18.59,-17.05,;19.92,-17.82,;21.26,-17.05,;23.92,-21.65,;22.59,-22.43,;25.25,-22.42,;25.25,-23.96,)|
Show InChI InChI=1S/C21H18BrF2NO2/c1-12-5-4-6-13(2)20(12)25-14(3)9-18(19(22)21(25)26)27-11-15-7-8-16(23)10-17(15)24/h4-10H,11H2,1-3H3
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of p38alpha assessed as phosphorylation of fluorescently-labelled MK2 using Hsp27 peptide as substrate after 60 mins by fluorescence assay


Bioorg Med Chem Lett 21: 4059-65 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.120
BindingDB Entry DOI: 10.7270/Q25Q4WFH
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50347929
PNG
(CHEMBL1802632)
Show SMILES Cc1ccc(cc1-n1c(C)cc(OCc2ccc(F)cc2F)c(Br)c1=O)C(N)=O |(3.55,-6.94,;3.56,-8.48,;4.89,-9.25,;4.9,-10.79,;3.56,-11.57,;2.23,-10.8,;2.24,-9.26,;.9,-8.49,;.9,-6.94,;2.23,-6.16,;-.44,-6.17,;-1.77,-6.95,;-3.1,-6.18,;-4.44,-6.95,;-5.77,-6.18,;-7.09,-6.95,;-8.43,-6.18,;-8.43,-4.64,;-9.77,-3.87,;-7.1,-3.87,;-5.76,-4.64,;-4.43,-3.87,;-1.77,-8.49,;-3.1,-9.26,;-.44,-9.26,;-.44,-10.8,;3.56,-13.11,;4.9,-13.87,;2.23,-13.88,)|
Show InChI InChI=1S/C21H17BrF2N2O3/c1-11-3-4-13(20(25)27)8-17(11)26-12(2)7-18(19(22)21(26)28)29-10-14-5-6-15(23)9-16(14)24/h3-9H,10H2,1-2H3,(H2,25,27)
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n/an/a 2n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of p38alpha assessed as phosphorylation FITC-labeled Hsp27 after 60 mins by fluorescence based cascade assay


Bioorg Med Chem Lett 21: 4066-71 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.121
BindingDB Entry DOI: 10.7270/Q2SB46R2
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (Human))
BDBM50336195
PNG
(7.12.6. 8-({5-Chloro-2-[4-({1-[2-(isopropylamino)-...)
Show SMILES CC(C)NC(=O)Cn1cc(CN2CCN(CC2)c2cc(C(=O)Nc3ccc4CCc5c(nn(c5-c4c3)-c3ccc(F)cc3)C(N)=O)c(Cl)cn2)cn1
Show InChI InChI=1S/C37H38ClFN10O3/c1-22(2)43-33(50)21-48-20-23(17-42-48)19-46-11-13-47(14-12-46)32-16-30(31(38)18-41-32)37(52)44-26-7-3-24-4-10-28-34(36(40)51)45-49(35(28)29(24)15-26)27-8-5-25(39)6-9-27/h3,5-9,15-18,20,22H,4,10-14,19,21H2,1-2H3,(H2,40,51)(H,43,50)(H,44,52)
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant IKK2 in human PBMC


Bioorg Med Chem 19: 1242-55 (2011)


Article DOI: 10.1016/j.bmc.2010.12.027
BindingDB Entry DOI: 10.7270/Q2F76CTN
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (Human))
BDBM50336188
PNG
(8-{[5-Chloro-2-(4-{[1-(3-hydroxypropyl)-1H-pyrazol...)
Show SMILES NC(=O)c1nn(c-2c1CCc1ccc(NC(=O)c3cc(ncc3Cl)N3CCN(Cc4cnn(CCCO)c4)CC3)cc-21)-c1ccc(F)cc1
Show InChI InChI=1S/C35H35ClFN9O3/c36-30-19-39-31(44-13-11-43(12-14-44)20-22-18-40-45(21-22)10-1-15-47)17-29(30)35(49)41-25-6-2-23-3-9-27-32(34(38)48)42-46(33(27)28(23)16-25)26-7-4-24(37)5-8-26/h2,4-8,16-19,21,47H,1,3,9-15,20H2,(H2,38,48)(H,41,49)
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n/an/a 2.20n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant IKK2 in human PBMC


Bioorg Med Chem 19: 1242-55 (2011)


Article DOI: 10.1016/j.bmc.2010.12.027
BindingDB Entry DOI: 10.7270/Q2F76CTN
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (Human))
BDBM50336169
PNG
(8-(5-chloro-2-(4-methylpiperazin-1-yl)isonicotinam...)
Show SMILES CN1CCN(CC1)c1cc(C(=O)Nc2ccc3CCc4c(nn(c4-c3c2)-c2ccc(Cl)c(O)c2)C(N)=O)c(Cl)cn1
Show InChI InChI=1S/C29H27Cl2N7O3/c1-36-8-10-37(11-9-36)25-14-21(23(31)15-33-25)29(41)34-17-4-2-16-3-6-19-26(28(32)40)35-38(27(19)20(16)12-17)18-5-7-22(30)24(39)13-18/h2,4-5,7,12-15,39H,3,6,8-11H2,1H3,(H2,32,40)(H,34,41)
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant IKK2 in human PBMC


Bioorg Med Chem 19: 1242-55 (2011)


Article DOI: 10.1016/j.bmc.2010.12.027
BindingDB Entry DOI: 10.7270/Q2F76CTN
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (Human))
BDBM50336196
PNG
(8-({5-Chloro-2-[4-({1-[2-(dimethylamino)-2-oxoethy...)
Show SMILES CN(C)C(=O)Cn1cc(CN2CCN(CC2)c2cc(C(=O)Nc3ccc4CCc5c(nn(c5-c4c3)-c3ccc(F)cc3)C(N)=O)c(Cl)cn2)cn1
Show InChI InChI=1S/C36H36ClFN10O3/c1-44(2)32(49)21-47-20-22(17-41-47)19-45-11-13-46(14-12-45)31-16-29(30(37)18-40-31)36(51)42-25-7-3-23-4-10-27-33(35(39)50)43-48(34(27)28(23)15-25)26-8-5-24(38)6-9-26/h3,5-9,15-18,20H,4,10-14,19,21H2,1-2H3,(H2,39,50)(H,42,51)
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant IKK2 in human PBMC


Bioorg Med Chem 19: 1242-55 (2011)


Article DOI: 10.1016/j.bmc.2010.12.027
BindingDB Entry DOI: 10.7270/Q2F76CTN
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50314073
PNG
(3-(3-bromo-4-(2,4-difluorobenzyloxy)-6-methyl-2-ox...)
Show SMILES CNC(=O)c1ccc(C)c(c1)-n1c(C)cc(OCc2ccc(F)cc2F)c(Br)c1=O |(29.32,-4.45,;29.32,-2.91,;27.99,-2.14,;26.65,-2.91,;27.99,-.6,;29.32,.17,;29.31,1.72,;27.98,2.48,;27.97,4.02,;26.66,1.71,;26.65,.17,;25.32,2.48,;25.32,4.03,;26.65,4.8,;23.98,4.79,;22.65,4.02,;21.32,4.79,;19.99,4.02,;18.65,4.79,;18.65,6.33,;17.32,7.1,;16,6.33,;14.66,7.1,;15.99,4.78,;17.32,4.02,;17.33,2.48,;22.65,2.48,;21.32,1.71,;23.99,1.71,;23.99,.17,)|
Show InChI InChI=1S/C22H19BrF2N2O3/c1-12-4-5-14(21(28)26-3)9-18(12)27-13(2)8-19(20(23)22(27)29)30-11-15-6-7-16(24)10-17(15)25/h4-10H,11H2,1-3H3,(H,26,28)
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n/an/a 2.30n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of p38alpha assessed as phosphorylation FITC-labeled Hsp27 after 60 mins by fluorescence based cascade assay


Bioorg Med Chem Lett 21: 4066-71 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.121
BindingDB Entry DOI: 10.7270/Q2SB46R2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50314073
PNG
(3-(3-bromo-4-(2,4-difluorobenzyloxy)-6-methyl-2-ox...)
Show SMILES CNC(=O)c1ccc(C)c(c1)-n1c(C)cc(OCc2ccc(F)cc2F)c(Br)c1=O |(29.32,-4.45,;29.32,-2.91,;27.99,-2.14,;26.65,-2.91,;27.99,-.6,;29.32,.17,;29.31,1.72,;27.98,2.48,;27.97,4.02,;26.66,1.71,;26.65,.17,;25.32,2.48,;25.32,4.03,;26.65,4.8,;23.98,4.79,;22.65,4.02,;21.32,4.79,;19.99,4.02,;18.65,4.79,;18.65,6.33,;17.32,7.1,;16,6.33,;14.66,7.1,;15.99,4.78,;17.32,4.02,;17.33,2.48,;22.65,2.48,;21.32,1.71,;23.99,1.71,;23.99,.17,)|
Show InChI InChI=1S/C22H19BrF2N2O3/c1-12-4-5-14(21(28)26-3)9-18(12)27-13(2)8-19(20(23)22(27)29)30-11-15-6-7-16(24)10-17(15)25/h4-10H,11H2,1-3H3,(H,26,28)
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n/an/a 2.5n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of p38alpha assessed as phosphorylation FITC-labeled Hsp27 after 60 mins by fluorescence based cascade assay


Bioorg Med Chem Lett 21: 4066-71 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.121
BindingDB Entry DOI: 10.7270/Q2SB46R2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (Human))
BDBM50336198
PNG
(8-{[5-Chloro-2-(4-{[1-(2-{[2-(methylthio)ethyl]ami...)
Show SMILES CSCCNC(=O)Cn1cc(CN2CCN(CC2)c2cc(C(=O)Nc3ccc4CCc5c(nn(c5-c4c3)-c3ccc(F)cc3)C(N)=O)c(Cl)cn2)cn1
Show InChI InChI=1S/C37H38ClFN10O3S/c1-53-15-10-41-33(50)22-48-21-23(18-43-48)20-46-11-13-47(14-12-46)32-17-30(31(38)19-42-32)37(52)44-26-6-2-24-3-9-28-34(36(40)51)45-49(35(28)29(24)16-26)27-7-4-25(39)5-8-27/h2,4-8,16-19,21H,3,9-15,20,22H2,1H3,(H2,40,51)(H,41,50)(H,44,52)
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant IKK2 in human PBMC


Bioorg Med Chem 19: 1242-55 (2011)


Article DOI: 10.1016/j.bmc.2010.12.027
BindingDB Entry DOI: 10.7270/Q2F76CTN
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (Human))
BDBM50336186
PNG
(8-{[5-Chloro-2-(4-{[1-(3-methoxypropyl)-1H-pyrazol...)
Show SMILES COCCCn1cc(CN2CCN(CC2)c2cc(C(=O)Nc3ccc4CCc5c(nn(c5-c4c3)-c3ccc(F)cc3)C(N)=O)c(Cl)cn2)cn1
Show InChI InChI=1S/C36H37ClFN9O3/c1-50-16-2-11-46-22-23(19-41-46)21-44-12-14-45(15-13-44)32-18-30(31(37)20-40-32)36(49)42-26-7-3-24-4-10-28-33(35(39)48)43-47(34(28)29(24)17-26)27-8-5-25(38)6-9-27/h3,5-9,17-20,22H,2,4,10-16,21H2,1H3,(H2,39,48)(H,42,49)
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant IKK2 in human PBMC


Bioorg Med Chem 19: 1242-55 (2011)


Article DOI: 10.1016/j.bmc.2010.12.027
BindingDB Entry DOI: 10.7270/Q2F76CTN
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (Human))
BDBM50336168
PNG
(8-(5-chloro-2-(4-methylpiperazin-1-yl)isonicotinam...)
Show SMILES CN1CCN(CC1)c1cc(C(=O)Nc2ccc3CCc4c(nn(c4-c3c2)-c2ccc(O)c(Cl)c2)C(N)=O)c(Cl)cn1
Show InChI InChI=1S/C29H27Cl2N7O3/c1-36-8-10-37(11-9-36)25-14-21(23(31)15-33-25)29(41)34-17-4-2-16-3-6-19-26(28(32)40)35-38(27(19)20(16)12-17)18-5-7-24(39)22(30)13-18/h2,4-5,7,12-15,39H,3,6,8-11H2,1H3,(H2,32,40)(H,34,41)
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n/an/a 2.80n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant IKK2 in human PBMC


Bioorg Med Chem 19: 1242-55 (2011)


Article DOI: 10.1016/j.bmc.2010.12.027
BindingDB Entry DOI: 10.7270/Q2F76CTN
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (Human))
BDBM50336179
PNG
(8-(5-chloro-2-(4-((1,5-dimethyl-1H-pyrazol-4-yl)me...)
Show SMILES Cc1c(CN2CCN(CC2)c2cc(C(=O)Nc3ccc4CCc5c(nn(c5-c4c3)-c3ccc(F)cc3)C(N)=O)c(Cl)cn2)cnn1C
Show InChI InChI=1S/C34H33ClFN9O2/c1-20-22(17-39-42(20)2)19-43-11-13-44(14-12-43)30-16-28(29(35)18-38-30)34(47)40-24-7-3-21-4-10-26-31(33(37)46)41-45(32(26)27(21)15-24)25-8-5-23(36)6-9-25/h3,5-9,15-18H,4,10-14,19H2,1-2H3,(H2,37,46)(H,40,47)
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant IKK2 in human PBMC


Bioorg Med Chem 19: 1242-55 (2011)


Article DOI: 10.1016/j.bmc.2010.12.027
BindingDB Entry DOI: 10.7270/Q2F76CTN
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50347106
PNG
(CHEMBL1797209)
Show SMILES Cc1cc(OCc2ccc(F)cc2F)c(Br)c(=O)n1-c1c(F)cc(OCC(N)=O)cc1F |(24.13,3.5,;22.79,2.74,;21.47,3.52,;20.14,2.74,;18.8,3.5,;17.47,2.73,;16.13,3.5,;14.81,2.72,;13.48,3.48,;13.47,5.03,;12.13,5.79,;14.8,5.8,;16.14,5.03,;17.47,5.8,;20.14,1.2,;18.8,.43,;21.47,.44,;21.47,-1.1,;22.79,1.2,;24.13,.43,;25.45,1.19,;25.45,2.73,;26.78,.43,;26.79,-1.12,;28.12,-1.89,;29.45,-1.12,;30.79,-1.89,;32.12,-1.12,;30.79,-3.43,;25.45,-1.89,;24.12,-1.11,;22.78,-1.88,)|
Show InChI InChI=1S/C21H15BrF4N2O4/c1-10-4-17(32-8-11-2-3-12(23)5-14(11)24)19(22)21(30)28(10)20-15(25)6-13(7-16(20)26)31-9-18(27)29/h2-7H,8-9H2,1H3,(H2,27,29)
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of p38alpha assessed as phosphorylation of fluorescently-labelled MK2 using Hsp27 peptide as substrate after 60 mins by fluorescence assay


Bioorg Med Chem Lett 21: 4059-65 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.120
BindingDB Entry DOI: 10.7270/Q25Q4WFH
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50347938
PNG
(CHEMBL1802637)
Show SMILES CNC(=O)c1ccc(Cl)c(c1)-n1c(C)cc(OCc2ccc(F)cc2F)c(Br)c1=O |(35.79,-26.5,;35.75,-24.96,;37.07,-24.16,;38.42,-24.9,;37.04,-22.63,;38.37,-21.85,;38.37,-20.31,;37.03,-19.54,;37.02,-18,;35.71,-20.32,;35.71,-21.86,;34.38,-19.55,;34.37,-18,;35.7,-17.22,;33.04,-17.23,;31.71,-18.01,;30.37,-17.24,;29.04,-18.01,;27.71,-17.24,;26.38,-18.01,;25.05,-17.24,;25.04,-15.7,;23.71,-14.93,;26.38,-14.93,;27.71,-15.7,;29.05,-14.93,;31.71,-19.55,;30.37,-20.32,;33.04,-20.32,;33.04,-21.86,)|
Show InChI InChI=1S/C21H16BrClF2N2O3/c1-11-7-18(30-10-13-3-5-14(24)9-16(13)25)19(22)21(29)27(11)17-8-12(20(28)26-2)4-6-15(17)23/h3-9H,10H2,1-2H3,(H,26,28)
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of p38alpha assessed as phosphorylation FITC-labeled Hsp27 after 60 mins by fluorescence based cascade assay


Bioorg Med Chem Lett 21: 4066-71 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.121
BindingDB Entry DOI: 10.7270/Q2SB46R2
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (Human))
BDBM50336174
PNG
(8-[(5-Chloro-2-{4-[(1-methyl-1H-pyrazol-4-yl)methy...)
Show SMILES Cn1cc(CN2CCN(CC2)c2cc(C(=O)Nc3ccc4CCc5c(nn(c5-c4c3)-c3ccc(F)cc3)C(N)=O)c(Cl)cn2)cn1
Show InChI InChI=1S/C33H31ClFN9O2/c1-41-18-20(16-38-41)19-42-10-12-43(13-11-42)29-15-27(28(34)17-37-29)33(46)39-23-6-2-21-3-9-25-30(32(36)45)40-44(31(25)26(21)14-23)24-7-4-22(35)5-8-24/h2,4-8,14-18H,3,9-13,19H2,1H3,(H2,36,45)(H,39,46)
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant IKK2 in human PBMC


Bioorg Med Chem 19: 1242-55 (2011)


Article DOI: 10.1016/j.bmc.2010.12.027
BindingDB Entry DOI: 10.7270/Q2F76CTN
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50347096
PNG
(CHEMBL1797123)
Show SMILES Cc1cc(OCc2ccc(F)cc2F)c(Br)c(=O)n1-c1c(F)cccc1F |(2.41,3.39,;1.07,2.62,;-.26,3.4,;-1.59,2.62,;-2.92,3.39,;-4.25,2.61,;-5.59,3.38,;-6.91,2.6,;-8.25,3.36,;-8.26,4.91,;-9.59,5.67,;-6.92,5.68,;-5.59,4.92,;-4.25,5.69,;-1.59,1.08,;-2.92,.31,;-.26,.32,;-.26,-1.22,;1.07,1.08,;2.4,.31,;3.73,1.08,;3.73,2.62,;5.06,.31,;5.06,-1.23,;3.73,-2,;2.4,-1.23,;1.06,-2,)|
Show InChI InChI=1S/C19H12BrF4NO2/c1-10-7-16(27-9-11-5-6-12(21)8-15(11)24)17(20)19(26)25(10)18-13(22)3-2-4-14(18)23/h2-8H,9H2,1H3
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of p38alpha assessed as phosphorylation of fluorescently-labelled MK2 using Hsp27 peptide as substrate after 60 mins by fluorescence assay


Bioorg Med Chem Lett 21: 4059-65 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.120
BindingDB Entry DOI: 10.7270/Q25Q4WFH
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (Human))
BDBM50336201
PNG
(8-{[5-Chloro-2-(4-{[1-(2-{[3-(dimethylamino)propyl...)
Show SMILES CN(C)CCCNC(=O)Cn1cc(CN2CCN(CC2)c2cc(C(=O)Nc3ccc4CCc5c(nn(c5-c4c3)-c3ccc(F)cc3)C(N)=O)c(Cl)cn2)cn1
Show InChI InChI=1S/C39H43ClFN11O3/c1-48(2)13-3-12-43-35(53)24-51-23-25(20-45-51)22-49-14-16-50(17-15-49)34-19-32(33(40)21-44-34)39(55)46-28-8-4-26-5-11-30-36(38(42)54)47-52(37(30)31(26)18-28)29-9-6-27(41)7-10-29/h4,6-10,18-21,23H,3,5,11-17,22,24H2,1-2H3,(H2,42,54)(H,43,53)(H,46,55)
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant IKK2 in human PBMC


Bioorg Med Chem 19: 1242-55 (2011)


Article DOI: 10.1016/j.bmc.2010.12.027
BindingDB Entry DOI: 10.7270/Q2F76CTN
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (Human))
BDBM50336167
PNG
(8-(5-chloro-2-(4-methylpiperazin-1-yl)isonicotinam...)
Show SMILES CN1CCN(CC1)c1cc(C(=O)Nc2ccc3CCc4c(nn(c4-c3c2)-c2ccc(O)cc2)C(N)=O)c(Cl)cn1
Show InChI InChI=1S/C29H28ClN7O3/c1-35-10-12-36(13-11-35)25-15-23(24(30)16-32-25)29(40)33-18-4-2-17-3-9-21-26(28(31)39)34-37(27(21)22(17)14-18)19-5-7-20(38)8-6-19/h2,4-8,14-16,38H,3,9-13H2,1H3,(H2,31,39)(H,33,40)
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant IKK2 in human PBMC


Bioorg Med Chem 19: 1242-55 (2011)


Article DOI: 10.1016/j.bmc.2010.12.027
BindingDB Entry DOI: 10.7270/Q2F76CTN
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (Human))
BDBM50336180
PNG
(8-[(5-Chloro-2-{(3S)-3-methyl-4-[(1-methyl-1Hpyraz...)
Show SMILES CC1CN(CCN1Cc1cnn(C)c1)c1cc(C(=O)Nc2ccc3CCc4c(nn(c4-c3c2)-c2ccc(F)cc2)C(N)=O)c(Cl)cn1
Show InChI InChI=1S/C34H33ClFN9O2/c1-20-17-44(12-11-43(20)19-21-15-39-42(2)18-21)30-14-28(29(35)16-38-30)34(47)40-24-7-3-22-4-10-26-31(33(37)46)41-45(32(26)27(22)13-24)25-8-5-23(36)6-9-25/h3,5-9,13-16,18,20H,4,10-12,17,19H2,1-2H3,(H2,37,46)(H,40,47)
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant IKK2 in human PBMC


Bioorg Med Chem 19: 1242-55 (2011)


Article DOI: 10.1016/j.bmc.2010.12.027
BindingDB Entry DOI: 10.7270/Q2F76CTN
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (Human))
BDBM50336189
PNG
(8-({5-Chloro-2-[4-({1-[3-(dimethylamino)propyl]-1H...)
Show SMILES CN(C)CCCn1cc(CN2CCN(CC2)c2cc(C(=O)Nc3ccc4CCc5c(nn(c5-c4c3)-c3ccc(F)cc3)C(N)=O)c(Cl)cn2)cn1
Show InChI InChI=1S/C37H40ClFN10O2/c1-45(2)12-3-13-48-23-24(20-42-48)22-46-14-16-47(17-15-46)33-19-31(32(38)21-41-33)37(51)43-27-8-4-25-5-11-29-34(36(40)50)44-49(35(29)30(25)18-27)28-9-6-26(39)7-10-28/h4,6-10,18-21,23H,3,5,11-17,22H2,1-2H3,(H2,40,50)(H,43,51)
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n/an/a 3.70n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant IKK2 in human PBMC


Bioorg Med Chem 19: 1242-55 (2011)


Article DOI: 10.1016/j.bmc.2010.12.027
BindingDB Entry DOI: 10.7270/Q2F76CTN
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (Human))
BDBM50336182
PNG
(4-(4-{[3-Carbamoyl-1-(4-fluorophenyl)-4,5-dihydro-...)
Show SMILES Cn1cc(CN2CCN(CC2C(O)=O)c2cc(C(=O)Nc3ccc4CCc5c(nn(c5-c4c3)-c3ccc(F)cc3)C(N)=O)c(Cl)cn2)cn1
Show InChI InChI=1S/C34H31ClFN9O4/c1-42-16-19(14-39-42)17-43-10-11-44(18-28(43)34(48)49)29-13-26(27(35)15-38-29)33(47)40-22-6-2-20-3-9-24-30(32(37)46)41-45(31(24)25(20)12-22)23-7-4-21(36)5-8-23/h2,4-8,12-16,28H,3,9-11,17-18H2,1H3,(H2,37,46)(H,40,47)(H,48,49)
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n/an/a 3.90n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant IKK2 in human PBMC


Bioorg Med Chem 19: 1242-55 (2011)


Article DOI: 10.1016/j.bmc.2010.12.027
BindingDB Entry DOI: 10.7270/Q2F76CTN
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50347126
PNG
(CHEMBL1797124)
Show SMILES Cc1cc(OCc2ccc(F)cc2F)c(Cl)c(=O)n1-c1c(F)cccc1F |(27.98,3.45,;26.64,2.68,;25.32,3.46,;23.99,2.68,;22.65,3.45,;21.32,2.68,;19.98,3.44,;18.66,2.66,;17.33,3.42,;17.32,4.97,;15.98,5.74,;18.65,5.75,;19.99,4.98,;21.32,5.75,;23.99,1.14,;22.65,.37,;25.32,.38,;25.32,-1.16,;26.64,1.14,;27.98,.37,;29.3,1.14,;29.3,2.68,;30.63,.38,;30.64,-1.17,;29.3,-1.94,;27.97,-1.17,;26.63,-1.93,)|
Show InChI InChI=1S/C19H12ClF4NO2/c1-10-7-16(27-9-11-5-6-12(21)8-15(11)24)17(20)19(26)25(10)18-13(22)3-2-4-14(18)23/h2-8H,9H2,1H3
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n/an/a 4n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of p38alpha assessed as phosphorylation of fluorescently-labelled MK2 using Hsp27 peptide as substrate after 60 mins by fluorescence assay


Bioorg Med Chem Lett 21: 4059-65 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.120
BindingDB Entry DOI: 10.7270/Q25Q4WFH
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50347937
PNG
(CHEMBL1802641)
Show SMILES CNC(=O)c1ccc(C)c(c1)-n1c(CO)cc(OCc2ccc(F)cc2F)c(Br)c1=O |(2.58,-49.12,;2.54,-47.58,;3.86,-46.78,;5.21,-47.52,;3.83,-45.24,;5.16,-44.47,;5.15,-42.92,;3.82,-42.16,;3.81,-40.62,;2.5,-42.93,;2.49,-44.48,;1.17,-42.17,;1.16,-40.62,;2.49,-39.84,;2.49,-38.3,;-.17,-39.85,;-1.5,-40.62,;-2.84,-39.85,;-4.17,-40.62,;-5.5,-39.85,;-6.83,-40.62,;-8.16,-39.86,;-8.17,-38.31,;-9.5,-37.55,;-6.83,-37.54,;-5.5,-38.31,;-4.16,-37.55,;-1.51,-42.17,;-2.84,-42.94,;-.17,-42.94,;-.17,-44.48,)|
Show InChI InChI=1S/C22H19BrF2N2O4/c1-12-3-4-13(21(29)26-2)7-18(12)27-16(10-28)9-19(20(23)22(27)30)31-11-14-5-6-15(24)8-17(14)25/h3-9,28H,10-11H2,1-2H3,(H,26,29)
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n/an/a 4n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of p38alpha assessed as phosphorylation FITC-labeled Hsp27 after 60 mins by fluorescence based cascade assay


Bioorg Med Chem Lett 21: 4066-71 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.121
BindingDB Entry DOI: 10.7270/Q2SB46R2
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (Human))
BDBM50336184
PNG
(8-(5-chloro-2-(4-((1-ethyl-1H-pyrazol-4-yl)methyl)...)
Show SMILES CCn1cc(CN2CCN(CC2)c2cc(C(=O)Nc3ccc4CCc5c(nn(c5-c4c3)-c3ccc(F)cc3)C(N)=O)c(Cl)cn2)cn1
Show InChI InChI=1S/C34H33ClFN9O2/c1-2-44-20-21(17-39-44)19-42-11-13-43(14-12-42)30-16-28(29(35)18-38-30)34(47)40-24-7-3-22-4-10-26-31(33(37)46)41-45(32(26)27(22)15-24)25-8-5-23(36)6-9-25/h3,5-9,15-18,20H,2,4,10-14,19H2,1H3,(H2,37,46)(H,40,47)
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n/an/a 4.20n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant IKK2 in human PBMC


Bioorg Med Chem 19: 1242-55 (2011)


Article DOI: 10.1016/j.bmc.2010.12.027
BindingDB Entry DOI: 10.7270/Q2F76CTN
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (Human))
BDBM50336178
PNG
(8-(5-chloro-2-(4-((1,3-dimethyl-1H-pyrazol-4-yl)me...)
Show SMILES Cc1nn(C)cc1CN1CCN(CC1)c1cc(C(=O)Nc2ccc3CCc4c(nn(c4-c3c2)-c2ccc(F)cc2)C(N)=O)c(Cl)cn1
Show InChI InChI=1S/C34H33ClFN9O2/c1-20-22(18-42(2)40-20)19-43-11-13-44(14-12-43)30-16-28(29(35)17-38-30)34(47)39-24-7-3-21-4-10-26-31(33(37)46)41-45(32(26)27(21)15-24)25-8-5-23(36)6-9-25/h3,5-9,15-18H,4,10-14,19H2,1-2H3,(H2,37,46)(H,39,47)
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n/an/a 4.30n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant IKK2 in human PBMC


Bioorg Med Chem 19: 1242-55 (2011)


Article DOI: 10.1016/j.bmc.2010.12.027
BindingDB Entry DOI: 10.7270/Q2F76CTN
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (Human))
BDBM50336192
PNG
(CHEMBL1669598 | Ethyl 3-[4-({4-[4-({[3-(aminocarbo...)
Show SMILES CCOC(=O)CCn1cc(CN2CCN(CC2)c2cc(C(=O)Nc3ccc4CCc5c(nn(c5-c4c3)-c3ccc(F)cc3)C(N)=O)c(Cl)cn2)cn1
Show InChI InChI=1S/C37H37ClFN9O4/c1-2-52-33(49)11-12-47-22-23(19-42-47)21-45-13-15-46(16-14-45)32-18-30(31(38)20-41-32)37(51)43-26-7-3-24-4-10-28-34(36(40)50)44-48(35(28)29(24)17-26)27-8-5-25(39)6-9-27/h3,5-9,17-20,22H,2,4,10-16,21H2,1H3,(H2,40,50)(H,43,51)
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n/an/a 4.70n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant IKK2 in human PBMC


Bioorg Med Chem 19: 1242-55 (2011)


Article DOI: 10.1016/j.bmc.2010.12.027
BindingDB Entry DOI: 10.7270/Q2F76CTN
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50305692
PNG
(3-tert-butyl-6-(2,4-difluorophenylthio)-[1,2,4]tri...)
Show SMILES CC(C)(C)c1nnc2ccc(Sc3ccc(F)cc3F)cn12
Show InChI InChI=1S/C16H15F2N3S/c1-16(2,3)15-20-19-14-7-5-11(9-21(14)15)22-13-6-4-10(17)8-12(13)18/h4-9H,1-3H3
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n/an/a 4.80n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of p38 alpha


Bioorg Med Chem Lett 20: 469-73 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.114
BindingDB Entry DOI: 10.7270/Q2G160XP
More data for this
Ligand-Target Pair
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