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Compile Data Set for Download or QSAR

Found 1393 hits with Last Name = 'kurumbail' and Initial = 'rg'   
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
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
Cyclin-dependent kinase 1


(Homo sapiens (Human))
BDBM50297122
PNG
((R)-10-Methyl-9,10,11,12-tetrahydro-7-thia-4,9,12-...)
Show SMILES C[C@@H]1CNc2c(sc3ccc4ncccc4c23)C(=O)N1
Show InChI InChI=1S/C15H13N3OS/c1-8-7-17-13-12-9-3-2-6-16-10(9)4-5-11(12)20-14(13)15(19)18-8/h2-6,8,17H,7H2,1H3,(H,18,19)/t8-/m1/s1
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n/an/a 0.800n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of CDK2


Bioorg Med Chem Lett 19: 4882-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.017
BindingDB Entry DOI: 10.7270/Q2J38SM7
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
MAP kinase-activated protein kinase 2


(Homo sapiens (Human))
BDBM50297122
PNG
((R)-10-Methyl-9,10,11,12-tetrahydro-7-thia-4,9,12-...)
Show SMILES C[C@@H]1CNc2c(sc3ccc4ncccc4c23)C(=O)N1
Show InChI InChI=1S/C15H13N3OS/c1-8-7-17-13-12-9-3-2-6-16-10(9)4-5-11(12)20-14(13)15(19)18-8/h2-6,8,17H,7H2,1H3,(H,18,19)/t8-/m1/s1
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n/an/a 1n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of MK2


Bioorg Med Chem Lett 19: 4882-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.017
BindingDB Entry DOI: 10.7270/Q2J38SM7
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
Cyclin-dependent kinase 1


(Homo sapiens (Human))
BDBM50297120
PNG
((R)-9-Methyl-8,9,10,11-tetrahydro-3-oxa-6-thia-8,1...)
Show SMILES C[C@@H]1CNc2c(sc3ccc4occc4c23)C(=O)N1
Show InChI InChI=1S/C14H12N2O2S/c1-7-6-15-12-11-8-4-5-18-9(8)2-3-10(11)19-13(12)14(17)16-7/h2-5,7,15H,6H2,1H3,(H,16,17)/t7-/m1/s1
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n/an/a 1n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of CDK2


Bioorg Med Chem Lett 19: 4882-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.017
BindingDB Entry DOI: 10.7270/Q2J38SM7
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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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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n/an/a 1.10n/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))
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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n/an/a 1.20n/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))
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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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))
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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n/an/a 1.40n/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))
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
Coagulation factor VII


(Homo sapiens (Human))
BDBM50167837
PNG
(3-Amino-N-((R)-sec-butyl)-5-{1-[(4-carbamimidoyl-b...)
Show SMILES CC[C@@H](C)NC(=O)c1cc(N)cc(c1)-c1cnc(NC(C)C)c(=O)n1CC(=O)NCc1ccc(cc1)C(N)=N
Show InChI InChI=1S/C28H36N8O3/c1-5-17(4)35-27(38)21-10-20(11-22(29)12-21)23-14-33-26(34-16(2)3)28(39)36(23)15-24(37)32-13-18-6-8-19(9-7-18)25(30)31/h6-12,14,16-17H,5,13,15,29H2,1-4H3,(H3,30,31)(H,32,37)(H,33,34)(H,35,38)/t17-/m1/s1
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n/an/a 1.70n/an/an/an/an/an/a



Pfizer Corp.

Curated by ChEMBL


Assay Description
Inhibitory concentration against Coagulation factor VIIa


Bioorg Med Chem Lett 15: 3006-11 (2005)


Article DOI: 10.1016/j.bmcl.2005.04.037
BindingDB Entry DOI: 10.7270/Q2SB459T
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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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))
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))
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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n/an/a 2n/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
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM50332752
PNG
((2R)-6,8-dichloro-7-(2-methylpropoxy)-2-(trifluoro...)
Show SMILES CC(C)COc1c(Cl)cc2C=C([C@@H](Oc2c1Cl)C(F)(F)F)C(O)=O
Show InChI InChI=1S/C15H13Cl2F3O4/c1-6(2)5-23-12-9(16)4-7-3-8(14(21)22)13(15(18,19)20)24-11(7)10(12)17/h3-4,6,13H,5H2,1-2H3,(H,21,22)/t13-/m1/s1
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n/an/a 2n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human COX1


Bioorg Med Chem Lett 20: 7159-63 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.054
BindingDB Entry DOI: 10.7270/Q23X86W1
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2 (LRRK2)


(Homo sapiens (Human))
BDBM50059318
PNG
(CHEMBL3393356 | US9156845, 78)
Show SMILES Fc1c(cccc1-c1c[nH]c2ncnc(N3CCOCC3)c12)C#N
Show InChI InChI=1S/C17H14FN5O/c18-15-11(8-19)2-1-3-12(15)13-9-20-16-14(13)17(22-10-21-16)23-4-6-24-7-5-23/h1-3,9-10H,4-7H2,(H,20,21,22)
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n/an/a 2n/an/an/an/a7.5n/a



Pfizer Inc.

US Patent


Assay Description
LRRK2 kinase activity was measured using Lantha Screen technology from Invitrogen. GST-tagged truncated LRRK2 from Invitrogen (Cat # PV4874) was incu...


US Patent US9156845 (2015)


BindingDB Entry DOI: 10.7270/Q2DB80MW
More data for this
Ligand-Target Pair
MAP kinase-activated protein kinase 2


(Homo sapiens (Human))
BDBM50297124
PNG
((R)-3-Chloro-10-methyl-9,10,11,12-tetrahydro-7-thi...)
Show SMILES C[C@@H]1CNc2c(sc3ccc4nc(Cl)ccc4c23)C(=O)N1
Show InChI InChI=1S/C15H12ClN3OS/c1-7-6-17-13-12-8-2-5-11(16)19-9(8)3-4-10(12)21-14(13)15(20)18-7/h2-5,7,17H,6H2,1H3,(H,18,20)/t7-/m1/s1
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n/an/a 2n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of MK2


Bioorg Med Chem Lett 19: 4882-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.017
BindingDB Entry DOI: 10.7270/Q2J38SM7
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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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))
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))
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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n/an/a 2.30n/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))
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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n/an/a 2.5n/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))
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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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))
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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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))
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
Leucine-rich repeat serine/threonine-protein kinase 2 (LRRK2)


(Homo sapiens (Human))
BDBM50059318
PNG
(CHEMBL3393356 | US9156845, 78)
Show SMILES Fc1c(cccc1-c1c[nH]c2ncnc(N3CCOCC3)c12)C#N
Show InChI InChI=1S/C17H14FN5O/c18-15-11(8-19)2-1-3-12(15)13-9-20-16-14(13)17(22-10-21-16)23-4-6-24-7-5-23/h1-3,9-10H,4-7H2,(H,20,21,22)
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n/an/a 3n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged truncated human recombinant LRRK2 using fluorescein-labeled LRRKtide peptide substrate incubated for 2 hrs


J Med Chem 58: 419-32 (2015)


Article DOI: 10.1021/jm5014055
BindingDB Entry DOI: 10.7270/Q2XS5X2W
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM50331873
PNG
(5,6-dichloro-2-(trifluoromethyl)-2H-chromene-3-car...)
Show SMILES OC(=O)C1=Cc2c(OC1C(F)(F)F)ccc(Cl)c2Cl
Show InChI InChI=1S/C11H5Cl2F3O3/c12-6-1-2-7-4(8(6)13)3-5(10(17)18)9(19-7)11(14,15)16/h1-3,9H,(H,17,18)
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n/an/a 3n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human COX-2


Bioorg Med Chem Lett 20: 7155-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.053
BindingDB Entry DOI: 10.7270/Q2513ZF2
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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n/an/a 3n/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
Leucine-rich repeat serine/threonine-protein kinase 2 (LRRK2)


(Homo sapiens (Human))
BDBM50059277
PNG
(CHEMBL3393348 | US9156845, 4)
Show SMILES N#Cc1cccc(c1)-c1c[nH]c2ncnc(N3CCOCC3)c12
Show InChI InChI=1S/C17H15N5O/c18-9-12-2-1-3-13(8-12)14-10-19-16-15(14)17(21-11-20-16)22-4-6-23-7-5-22/h1-3,8,10-11H,4-7H2,(H,19,20,21)
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US Patent
n/an/a 3n/an/an/an/a7.5n/a



Pfizer Inc.

US Patent


Assay Description
LRRK2 kinase activity was measured using Lantha Screen technology from Invitrogen. GST-tagged truncated LRRK2 from Invitrogen (Cat # PV4874) was incu...


US Patent US9156845 (2015)


BindingDB Entry DOI: 10.7270/Q2DB80MW
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2 (LRRK2)


(Homo sapiens (Human))
BDBM50059277
PNG
(CHEMBL3393348 | US9156845, 4)
Show SMILES N#Cc1cccc(c1)-c1c[nH]c2ncnc(N3CCOCC3)c12
Show InChI InChI=1S/C17H15N5O/c18-9-12-2-1-3-13(8-12)14-10-19-16-15(14)17(21-11-20-16)22-4-6-23-7-5-22/h1-3,8,10-11H,4-7H2,(H,19,20,21)
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n/an/a 3n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged truncated human recombinant LRRK2 using fluorescein-labeled LRRKtide peptide substrate incubated for 2 hrs


J Med Chem 58: 419-32 (2015)


Article DOI: 10.1021/jm5014055
BindingDB Entry DOI: 10.7270/Q2XS5X2W
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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n/an/a 3.30n/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))
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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n/an/a 3.5n/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))
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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n/an/a 3.5n/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))
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
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
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (Human))
BDBM50336164
PNG
(8-(5-chloro-2-(4-methylpiperazin-1-yl)isonicotinam...)
Show SMILES CN1CCN(CC1)c1cc(C(=O)Nc2ccc3CCc4c(nn(c4-c3c2)-c2cccc(F)c2)C(N)=O)c(Cl)cn1
Show InChI InChI=1S/C29H27ClFN7O2/c1-36-9-11-37(12-10-36)25-15-23(24(30)16-33-25)29(40)34-19-7-5-17-6-8-21-26(28(32)39)35-38(27(21)22(17)14-19)20-4-2-3-18(31)13-20/h2-5,7,13-16H,6,8-12H2,1H3,(H2,32,39)(H,34,40)
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n/an/a 4.80n/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
Cyclooxygenase


(Homo sapiens (Human))
BDBM50332761
PNG
(7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chrom...)
Show SMILES CC(C)(C)c1cc2OC(C(=Cc2cc1Cl)C(O)=O)C(F)(F)F
Show InChI InChI=1S/C15H14ClF3O3/c1-14(2,3)9-6-11-7(5-10(9)16)4-8(13(20)21)12(22-11)15(17,18)19/h4-6,12H,1-3H3,(H,20,21)
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n/an/a 5n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human COX2


Bioorg Med Chem Lett 20: 7159-63 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.054
BindingDB Entry DOI: 10.7270/Q23X86W1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclooxygenase


(Homo sapiens (Human))
BDBM50332769
PNG
((R)-6-chloro-7-propyl-2-(trifluoromethyl)-2H-chrom...)
Show SMILES CCCc1cc2O[C@H](C(=Cc2cc1Cl)C(O)=O)C(F)(F)F
Show InChI InChI=1S/C14H12ClF3O3/c1-2-3-7-6-11-8(5-10(7)15)4-9(13(19)20)12(21-11)14(16,17)18/h4-6,12H,2-3H2,1H3,(H,19,20)/t12-/m1/s1
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n/an/a 5n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human COX2


Bioorg Med Chem Lett 20: 7159-63 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.054
BindingDB Entry DOI: 10.7270/Q23X86W1
More data for this
Ligand-Target Pair
MAP kinase-activated protein kinase 2


(Homo sapiens (Human))
BDBM50297119
PNG
((R)-10-Methyl-3-(4-methyl-pyridin-3-yl)-9,10,11,12...)
Show SMILES C[C@@H]1CNc2c(sc3ccc4nc(ccc4c23)-c2cnccc2C)C(=O)N1
Show InChI InChI=1S/C21H18N4OS/c1-11-7-8-22-10-14(11)16-4-3-13-15(25-16)5-6-17-18(13)19-20(27-17)21(26)24-12(2)9-23-19/h3-8,10,12,23H,9H2,1-2H3,(H,24,26)/t12-/m1/s1
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n/an/a 5n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of MK2


Bioorg Med Chem Lett 19: 4882-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.017
BindingDB Entry DOI: 10.7270/Q2J38SM7
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (Human))
BDBM50297121
PNG
((R)-9-Methyl-1,2,8,9,10,11-hexahydro-3-oxa-6-thia-...)
Show SMILES C[C@@H]1CNc2c(sc3ccc4OCCc4c23)C(=O)N1
Show InChI InChI=1S/C14H14N2O2S/c1-7-6-15-12-11-8-4-5-18-9(8)2-3-10(11)19-13(12)14(17)16-7/h2-3,7,15H,4-6H2,1H3,(H,16,17)/t7-/m1/s1
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n/an/a 5n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of CDK2


Bioorg Med Chem Lett 19: 4882-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.017
BindingDB Entry DOI: 10.7270/Q2J38SM7
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2 (LRRK2)


(Homo sapiens (Human))
BDBM50059301
PNG
(CHEMBL3393346 | US9156845, 5)
Show SMILES CN(C)c1ncnc2[nH]cc(-c3cccc(c3)C#N)c12
Show InChI InChI=1S/C15H13N5/c1-20(2)15-13-12(8-17-14(13)18-9-19-15)11-5-3-4-10(6-11)7-16/h3-6,8-9H,1-2H3,(H,17,18,19)
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US Patent
n/an/a 5n/an/an/an/a7.5n/a



Pfizer Inc.

US Patent


Assay Description
LRRK2 kinase activity was measured using Lantha Screen technology from Invitrogen. GST-tagged truncated LRRK2 from Invitrogen (Cat # PV4874) was incu...


US Patent US9156845 (2015)


BindingDB Entry DOI: 10.7270/Q2DB80MW
More data for this
Ligand-Target Pair
MAP kinase-activated protein kinase 2


(Homo sapiens (Human))
BDBM50297151
PNG
((3R)-3-(aminomethyl)-9-methoxy-1,2,3,4-tetrahydro-...)
Show SMILES COc1ccc2sc3c(NC[C@@H](CN)NC3=O)c2c1
Show InChI InChI=1S/C13H15N3O2S/c1-18-8-2-3-10-9(4-8)11-12(19-10)13(17)16-7(5-14)6-15-11/h2-4,7,15H,5-6,14H2,1H3,(H,16,17)/t7-/m1/s1
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n/an/a 5n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of MK2


Bioorg Med Chem Lett 19: 4878-81 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.015
BindingDB Entry DOI: 10.7270/Q28K795K
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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