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Compile Data Set for Download or QSAR

Found 46 hits Enz. Inhib. hit(s) with all data for entry = 50014110   
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))
BDBM50138394
PNG
(4-{4-[4-(Piperazine-1-sulfonyl)-phenyl]-pyrimidin-...)
Show SMILES NS(=O)(=O)c1ccc(Nc2nccc(n2)-c2ccc(cc2)S(=O)(=O)N2CCNCC2)cc1
Show InChI InChI=1S/C20H22N6O4S2/c21-31(27,28)17-7-3-16(4-8-17)24-20-23-10-9-19(25-20)15-1-5-18(6-2-15)32(29,30)26-13-11-22-12-14-26/h1-10,22H,11-14H2,(H2,21,27,28)(H,23,24,25)
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n/an/a 11n/an/an/an/an/an/a



Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against IKK2


Bioorg Med Chem Lett 14: 409-12 (2003)


BindingDB Entry DOI: 10.7270/Q2WQ036V
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (Human))
BDBM50138386
PNG
(1-[5-(4-{4-[4-(Piperazine-1-sulfonyl)-phenyl]-pyri...)
Show SMILES CC(=O)c1cc2cc(ccc2o1)-c1ccc(Nc2nccc(n2)-c2ccc(cc2)S(=O)(=O)N2CCNCC2)cc1
Show InChI InChI=1S/C30H27N5O4S/c1-20(36)29-19-24-18-23(6-11-28(24)39-29)21-2-7-25(8-3-21)33-30-32-13-12-27(34-30)22-4-9-26(10-5-22)40(37,38)35-16-14-31-15-17-35/h2-13,18-19,31H,14-17H2,1H3,(H,32,33,34)
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n/an/a 26n/an/an/an/an/an/a



Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against IKK2


Bioorg Med Chem Lett 14: 409-12 (2003)


BindingDB Entry DOI: 10.7270/Q2WQ036V
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (Human))
BDBM50138381
PNG
((4-Methanesulfonyl-phenyl)-{4-[4-(piperazine-1-sul...)
Show SMILES CS(=O)(=O)c1ccc(Nc2nccc(n2)-c2ccc(cc2)S(=O)(=O)N2CCNCC2)cc1
Show InChI InChI=1S/C21H23N5O4S2/c1-31(27,28)18-8-4-17(5-9-18)24-21-23-11-10-20(25-21)16-2-6-19(7-3-16)32(29,30)26-14-12-22-13-15-26/h2-11,22H,12-15H2,1H3,(H,23,24,25)
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n/an/a 31n/an/an/an/an/an/a



Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against IKK2


Bioorg Med Chem Lett 14: 409-12 (2003)


BindingDB Entry DOI: 10.7270/Q2WQ036V
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (Human))
BDBM50138384
PNG
(CHEMBL133823 | N-(4-{4-[4-(Piperazine-1-sulfonyl)-...)
Show SMILES CS(=O)(=O)Nc1ccc(Nc2nccc(n2)-c2ccc(cc2)S(=O)(=O)N2CCNCC2)cc1
Show InChI InChI=1S/C21H24N6O4S2/c1-32(28,29)26-18-6-4-17(5-7-18)24-21-23-11-10-20(25-21)16-2-8-19(9-3-16)33(30,31)27-14-12-22-13-15-27/h2-11,22,26H,12-15H2,1H3,(H,23,24,25)
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n/an/a 43n/an/an/an/an/an/a



Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against IKK2


Bioorg Med Chem Lett 14: 409-12 (2003)


BindingDB Entry DOI: 10.7270/Q2WQ036V
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (Human))
BDBM50138400
PNG
(4-{4-[4-(Piperazine-1-sulfonyl)-phenyl]-pyrimidin-...)
Show SMILES O=S(=O)(N1CCNCC1)c1ccc(cc1)-c1ccnc(Nc2ccc(cc2)C#N)n1
Show InChI InChI=1S/C21H20N6O2S/c22-15-16-1-5-18(6-2-16)25-21-24-10-9-20(26-21)17-3-7-19(8-4-17)30(28,29)27-13-11-23-12-14-27/h1-10,23H,11-14H2,(H,24,25,26)
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n/an/a 44n/an/an/an/an/an/a



Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against IKK2


Bioorg Med Chem Lett 14: 409-12 (2003)


BindingDB Entry DOI: 10.7270/Q2WQ036V
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (Human))
BDBM50138391
PNG
(4-{4-[4-(Piperazine-1-sulfonyl)-phenyl]-pyrimidin-...)
Show SMILES NC(=O)c1ccc(Nc2nccc(n2)-c2ccc(cc2)S(=O)(=O)N2CCNCC2)cc1
Show InChI InChI=1S/C21H22N6O3S/c22-20(28)16-1-5-17(6-2-16)25-21-24-10-9-19(26-21)15-3-7-18(8-4-15)31(29,30)27-13-11-23-12-14-27/h1-10,23H,11-14H2,(H2,22,28)(H,24,25,26)
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n/an/a 48n/an/an/an/an/an/a



Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against IKK2


Bioorg Med Chem Lett 14: 409-12 (2003)


BindingDB Entry DOI: 10.7270/Q2WQ036V
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (Human))
BDBM50138380
PNG
(1-(4-{4-[4-(Piperazine-1-sulfonyl)-phenyl]-pyrimid...)
Show SMILES CC(=O)c1ccc(Nc2nccc(n2)-c2ccc(cc2)S(=O)(=O)N2CCNCC2)cc1
Show InChI InChI=1S/C22H23N5O3S/c1-16(28)17-2-6-19(7-3-17)25-22-24-11-10-21(26-22)18-4-8-20(9-5-18)31(29,30)27-14-12-23-13-15-27/h2-11,23H,12-15H2,1H3,(H,24,25,26)
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n/an/a 59n/an/an/an/an/an/a



Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against IKK2


Bioorg Med Chem Lett 14: 409-12 (2003)


BindingDB Entry DOI: 10.7270/Q2WQ036V
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (Human))
BDBM50138398
PNG
((4-Benzothiazol-6-yl-phenyl)-{4-[4-(piperazine-1-s...)
Show SMILES O=S(=O)(N1CCNCC1)c1ccc(cc1)-c1ccnc(Nc2ccc(cc2)-c2ccc3ncsc3c2)n1
Show InChI InChI=1S/C27H24N6O2S2/c34-37(35,33-15-13-28-14-16-33)23-8-3-20(4-9-23)24-11-12-29-27(32-24)31-22-6-1-19(2-7-22)21-5-10-25-26(17-21)36-18-30-25/h1-12,17-18,28H,13-16H2,(H,29,31,32)
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n/an/a 60n/an/an/an/an/an/a



Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against IKK2


Bioorg Med Chem Lett 14: 409-12 (2003)


BindingDB Entry DOI: 10.7270/Q2WQ036V
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (Human))
BDBM50138393
PNG
((4-Nitro-phenyl)-{4-[4-(piperazine-1-sulfonyl)-phe...)
Show SMILES [O-][N+](=O)c1ccc(Nc2nccc(n2)-c2ccc(cc2)S(=O)(=O)N2CCNCC2)cc1
Show InChI InChI=1S/C20H20N6O4S/c27-26(28)17-5-3-16(4-6-17)23-20-22-10-9-19(24-20)15-1-7-18(8-2-15)31(29,30)25-13-11-21-12-14-25/h1-10,21H,11-14H2,(H,22,23,24)
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n/an/a 66n/an/an/an/an/an/a



Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against IKK2


Bioorg Med Chem Lett 14: 409-12 (2003)


BindingDB Entry DOI: 10.7270/Q2WQ036V
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (Human))
BDBM50138396
PNG
(3-{4-[4-(Piperazine-1-sulfonyl)-phenyl]-pyrimidin-...)
Show SMILES O=S(=O)(N1CCNCC1)c1ccc(cc1)-c1ccnc(Nc2cccc(c2)C#N)n1
Show InChI InChI=1S/C21H20N6O2S/c22-15-16-2-1-3-18(14-16)25-21-24-9-8-20(26-21)17-4-6-19(7-5-17)30(28,29)27-12-10-23-11-13-27/h1-9,14,23H,10-13H2,(H,24,25,26)
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n/an/a 83n/an/an/an/an/an/a



Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against IKK2


Bioorg Med Chem Lett 14: 409-12 (2003)


BindingDB Entry DOI: 10.7270/Q2WQ036V
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (Human))
BDBM50138395
PNG
(CHEMBL133928 | Phenyl-{4-[4-(piperazine-1-sulfonyl...)
Show SMILES O=S(=O)(N1CCNCC1)c1ccc(cc1)-c1ccnc(Nc2ccccc2)n1
Show InChI InChI=1S/C20H21N5O2S/c26-28(27,25-14-12-21-13-15-25)18-8-6-16(7-9-18)19-10-11-22-20(24-19)23-17-4-2-1-3-5-17/h1-11,21H,12-15H2,(H,22,23,24)
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n/an/a 91n/an/an/an/an/an/a



Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against IKK2


Bioorg Med Chem Lett 14: 409-12 (2003)


BindingDB Entry DOI: 10.7270/Q2WQ036V
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (Human))
BDBM50138385
PNG
((4-Methanesulfinyl-phenyl)-{4-[4-(piperazine-1-sul...)
Show SMILES CS(=O)c1ccc(Nc2nccc(n2)-c2ccc(cc2)S(=O)(=O)N2CCNCC2)cc1
Show InChI InChI=1S/C21H23N5O3S2/c1-30(27)18-6-4-17(5-7-18)24-21-23-11-10-20(25-21)16-2-8-19(9-3-16)31(28,29)26-14-12-22-13-15-26/h2-11,22H,12-15H2,1H3,(H,23,24,25)
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n/an/a 91n/an/an/an/an/an/a



Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against IKK2


Bioorg Med Chem Lett 14: 409-12 (2003)


BindingDB Entry DOI: 10.7270/Q2WQ036V
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (Human))
BDBM50138392
PNG
((3,4-Difluoro-phenyl)-{4-[4-(piperazine-1-sulfonyl...)
Show SMILES Fc1ccc(Nc2nccc(n2)-c2ccc(cc2)S(=O)(=O)N2CCNCC2)cc1F
Show InChI InChI=1S/C20H19F2N5O2S/c21-17-6-3-15(13-18(17)22)25-20-24-8-7-19(26-20)14-1-4-16(5-2-14)30(28,29)27-11-9-23-10-12-27/h1-8,13,23H,9-12H2,(H,24,25,26)
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n/an/a 117n/an/an/an/an/an/a



Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against IKK2


Bioorg Med Chem Lett 14: 409-12 (2003)


BindingDB Entry DOI: 10.7270/Q2WQ036V
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (Human))
BDBM50138383
PNG
(CHEMBL132942 | {4-[4-(Piperazine-1-sulfonyl)-pheny...)
Show SMILES COc1cc(Nc2nccc(n2)-c2ccc(cc2)S(=O)(=O)N2CCNCC2)cc(OC)c1OC
Show InChI InChI=1S/C23H27N5O5S/c1-31-20-14-17(15-21(32-2)22(20)33-3)26-23-25-9-8-19(27-23)16-4-6-18(7-5-16)34(29,30)28-12-10-24-11-13-28/h4-9,14-15,24H,10-13H2,1-3H3,(H,25,26,27)
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n/an/a 145n/an/an/an/an/an/a



Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against IKK2


Bioorg Med Chem Lett 14: 409-12 (2003)


BindingDB Entry DOI: 10.7270/Q2WQ036V
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (Human))
BDBM50138382
PNG
(5-(4-{4-[4-(Piperazine-1-sulfonyl)-phenyl]-pyrimid...)
Show SMILES NC(=O)c1c[nH]c2ccc(cc12)-c1ccc(Nc2nccc(n2)-c2ccc(cc2)S(=O)(=O)N2CCNCC2)cc1
Show InChI InChI=1S/C29H27N7O3S/c30-28(37)25-18-33-27-10-5-21(17-24(25)27)19-1-6-22(7-2-19)34-29-32-12-11-26(35-29)20-3-8-23(9-4-20)40(38,39)36-15-13-31-14-16-36/h1-12,17-18,31,33H,13-16H2,(H2,30,37)(H,32,34,35)
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n/an/a 146n/an/an/an/an/an/a



Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against IKK2


Bioorg Med Chem Lett 14: 409-12 (2003)


BindingDB Entry DOI: 10.7270/Q2WQ036V
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (Human))
BDBM50138390
PNG
((4-Chloro-phenyl)-{4-[4-(piperazine-1-sulfonyl)-ph...)
Show SMILES Clc1ccc(Nc2nccc(n2)-c2ccc(cc2)S(=O)(=O)N2CCNCC2)cc1
Show InChI InChI=1S/C20H20ClN5O2S/c21-16-3-5-17(6-4-16)24-20-23-10-9-19(25-20)15-1-7-18(8-2-15)29(27,28)26-13-11-22-12-14-26/h1-10,22H,11-14H2,(H,23,24,25)
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n/an/a 148n/an/an/an/an/an/a



Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against IKK2


Bioorg Med Chem Lett 14: 409-12 (2003)


BindingDB Entry DOI: 10.7270/Q2WQ036V
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (Human))
BDBM50138382
PNG
(5-(4-{4-[4-(Piperazine-1-sulfonyl)-phenyl]-pyrimid...)
Show SMILES NC(=O)c1c[nH]c2ccc(cc12)-c1ccc(Nc2nccc(n2)-c2ccc(cc2)S(=O)(=O)N2CCNCC2)cc1
Show InChI InChI=1S/C29H27N7O3S/c30-28(37)25-18-33-27-10-5-21(17-24(25)27)19-1-6-22(7-2-19)34-29-32-12-11-26(35-29)20-3-8-23(9-4-20)40(38,39)36-15-13-31-14-16-36/h1-12,17-18,31,33H,13-16H2,(H2,30,37)(H,32,34,35)
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n/an/a 154n/an/an/an/an/an/a



Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against IKK1


Bioorg Med Chem Lett 14: 409-12 (2003)


BindingDB Entry DOI: 10.7270/Q2WQ036V
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (Human))
BDBM50138383
PNG
(CHEMBL132942 | {4-[4-(Piperazine-1-sulfonyl)-pheny...)
Show SMILES COc1cc(Nc2nccc(n2)-c2ccc(cc2)S(=O)(=O)N2CCNCC2)cc(OC)c1OC
Show InChI InChI=1S/C23H27N5O5S/c1-31-20-14-17(15-21(32-2)22(20)33-3)26-23-25-9-8-19(27-23)16-4-6-18(7-5-16)34(29,30)28-12-10-24-11-13-28/h4-9,14-15,24H,10-13H2,1-3H3,(H,25,26,27)
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n/an/a 155n/an/an/an/an/an/a



Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against IKK1


Bioorg Med Chem Lett 14: 409-12 (2003)


BindingDB Entry DOI: 10.7270/Q2WQ036V
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (Human))
BDBM50138397
PNG
((4-{4-[4-(Piperazine-1-sulfonyl)-phenyl]-pyrimidin...)
Show SMILES NC(=O)Nc1ccc(Nc2nccc(n2)-c2ccc(cc2)S(=O)(=O)N2CCNCC2)cc1
Show InChI InChI=1S/C21H23N7O3S/c22-20(29)25-16-3-5-17(6-4-16)26-21-24-10-9-19(27-21)15-1-7-18(8-2-15)32(30,31)28-13-11-23-12-14-28/h1-10,23H,11-14H2,(H3,22,25,29)(H,24,26,27)
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n/an/a 155n/an/an/an/an/an/a



Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against IKK2


Bioorg Med Chem Lett 14: 409-12 (2003)


BindingDB Entry DOI: 10.7270/Q2WQ036V
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (Human))
BDBM50138399
PNG
((4-Methoxy-phenyl)-{4-[4-(piperazine-1-sulfonyl)-p...)
Show SMILES COc1ccc(Nc2nccc(n2)-c2ccc(cc2)S(=O)(=O)N2CCNCC2)cc1
Show InChI InChI=1S/C21H23N5O3S/c1-29-18-6-4-17(5-7-18)24-21-23-11-10-20(25-21)16-2-8-19(9-3-16)30(27,28)26-14-12-22-13-15-26/h2-11,22H,12-15H2,1H3,(H,23,24,25)
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Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against IKK2


Bioorg Med Chem Lett 14: 409-12 (2003)


BindingDB Entry DOI: 10.7270/Q2WQ036V
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (Human))
BDBM50138394
PNG
(4-{4-[4-(Piperazine-1-sulfonyl)-phenyl]-pyrimidin-...)
Show SMILES NS(=O)(=O)c1ccc(Nc2nccc(n2)-c2ccc(cc2)S(=O)(=O)N2CCNCC2)cc1
Show InChI InChI=1S/C20H22N6O4S2/c21-31(27,28)17-7-3-16(4-8-17)24-20-23-10-9-19(25-20)15-1-5-18(6-2-15)32(29,30)26-13-11-22-12-14-26/h1-10,22H,11-14H2,(H2,21,27,28)(H,23,24,25)
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Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against IKK1


Bioorg Med Chem Lett 14: 409-12 (2003)


BindingDB Entry DOI: 10.7270/Q2WQ036V
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (Human))
BDBM50138401
PNG
(CHEMBL130511 | {4-[4-(Piperazine-1-sulfonyl)-pheny...)
Show SMILES Cc1ccc(Nc2nccc(n2)-c2ccc(cc2)S(=O)(=O)N2CCNCC2)cc1
Show InChI InChI=1S/C21H23N5O2S/c1-16-2-6-18(7-3-16)24-21-23-11-10-20(25-21)17-4-8-19(9-5-17)29(27,28)26-14-12-22-13-15-26/h2-11,22H,12-15H2,1H3,(H,23,24,25)
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Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against IKK2


Bioorg Med Chem Lett 14: 409-12 (2003)


BindingDB Entry DOI: 10.7270/Q2WQ036V
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (Human))
BDBM50138388
PNG
((4-Butyl-phenyl)-{4-[4-(piperazine-1-sulfonyl)-phe...)
Show SMILES CCCCc1ccc(Nc2nccc(n2)-c2ccc(cc2)S(=O)(=O)N2CCNCC2)cc1
Show InChI InChI=1S/C24H29N5O2S/c1-2-3-4-19-5-9-21(10-6-19)27-24-26-14-13-23(28-24)20-7-11-22(12-8-20)32(30,31)29-17-15-25-16-18-29/h5-14,25H,2-4,15-18H2,1H3,(H,26,27,28)
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Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against IKK2


Bioorg Med Chem Lett 14: 409-12 (2003)


BindingDB Entry DOI: 10.7270/Q2WQ036V
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (Human))
BDBM50138384
PNG
(CHEMBL133823 | N-(4-{4-[4-(Piperazine-1-sulfonyl)-...)
Show SMILES CS(=O)(=O)Nc1ccc(Nc2nccc(n2)-c2ccc(cc2)S(=O)(=O)N2CCNCC2)cc1
Show InChI InChI=1S/C21H24N6O4S2/c1-32(28,29)26-18-6-4-17(5-7-18)24-21-23-11-10-20(25-21)16-2-8-19(9-3-16)33(30,31)27-14-12-22-13-15-27/h2-11,22,26H,12-15H2,1H3,(H,23,24,25)
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Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against IKK1


Bioorg Med Chem Lett 14: 409-12 (2003)


BindingDB Entry DOI: 10.7270/Q2WQ036V
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (Human))
BDBM50138387
PNG
(CHEMBL336594 | N-(4-{4-[4-(Piperazine-1-sulfonyl)-...)
Show SMILES CC(=O)Nc1ccc(Nc2nccc(n2)-c2ccc(cc2)S(=O)(=O)N2CCNCC2)cc1
Show InChI InChI=1S/C22H24N6O3S/c1-16(29)25-18-4-6-19(7-5-18)26-22-24-11-10-21(27-22)17-2-8-20(9-3-17)32(30,31)28-14-12-23-13-15-28/h2-11,23H,12-15H2,1H3,(H,25,29)(H,24,26,27)
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Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against IKK2


Bioorg Med Chem Lett 14: 409-12 (2003)


BindingDB Entry DOI: 10.7270/Q2WQ036V
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (Human))
BDBM50138389
PNG
(CHEMBL133941 | {4-[4-(Piperazine-1-sulfonyl)-pheny...)
Show SMILES FC(F)(F)c1ccc(Nc2nccc(n2)-c2ccc(cc2)S(=O)(=O)N2CCNCC2)cc1
Show InChI InChI=1S/C21H20F3N5O2S/c22-21(23,24)16-3-5-17(6-4-16)27-20-26-10-9-19(28-20)15-1-7-18(8-2-15)32(30,31)29-13-11-25-12-14-29/h1-10,25H,11-14H2,(H,26,27,28)
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Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against IKK2


Bioorg Med Chem Lett 14: 409-12 (2003)


BindingDB Entry DOI: 10.7270/Q2WQ036V
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase alpha/beta


(Homo sapiens (Human))
BDBM50138382
PNG
(5-(4-{4-[4-(Piperazine-1-sulfonyl)-phenyl]-pyrimid...)
Show SMILES NC(=O)c1c[nH]c2ccc(cc12)-c1ccc(Nc2nccc(n2)-c2ccc(cc2)S(=O)(=O)N2CCNCC2)cc1
Show InChI InChI=1S/C29H27N7O3S/c30-28(37)25-18-33-27-10-5-21(17-24(25)27)19-1-6-22(7-2-19)34-29-32-12-11-26(35-29)20-3-8-23(9-4-20)40(38,39)36-15-13-31-14-16-36/h1-12,17-18,31,33H,13-16H2,(H2,30,37)(H,32,34,35)
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Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against IKK2


Bioorg Med Chem Lett 14: 409-12 (2003)


BindingDB Entry DOI: 10.7270/Q2WQ036V
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (Human))
BDBM50138398
PNG
((4-Benzothiazol-6-yl-phenyl)-{4-[4-(piperazine-1-s...)
Show SMILES O=S(=O)(N1CCNCC1)c1ccc(cc1)-c1ccnc(Nc2ccc(cc2)-c2ccc3ncsc3c2)n1
Show InChI InChI=1S/C27H24N6O2S2/c34-37(35,33-15-13-28-14-16-33)23-8-3-20(4-9-23)24-11-12-29-27(32-24)31-22-6-1-19(2-7-22)21-5-10-25-26(17-21)36-18-30-25/h1-12,17-18,28H,13-16H2,(H,29,31,32)
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n/an/a 851n/an/an/an/an/an/a



Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against IKK1


Bioorg Med Chem Lett 14: 409-12 (2003)


BindingDB Entry DOI: 10.7270/Q2WQ036V
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (Human))
BDBM50138380
PNG
(1-(4-{4-[4-(Piperazine-1-sulfonyl)-phenyl]-pyrimid...)
Show SMILES CC(=O)c1ccc(Nc2nccc(n2)-c2ccc(cc2)S(=O)(=O)N2CCNCC2)cc1
Show InChI InChI=1S/C22H23N5O3S/c1-16(28)17-2-6-19(7-3-17)25-22-24-11-10-21(26-22)18-4-8-20(9-5-18)31(29,30)27-14-12-23-13-15-27/h2-11,23H,12-15H2,1H3,(H,24,25,26)
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Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against IKK1


Bioorg Med Chem Lett 14: 409-12 (2003)


BindingDB Entry DOI: 10.7270/Q2WQ036V
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (Human))
BDBM50138395
PNG
(CHEMBL133928 | Phenyl-{4-[4-(piperazine-1-sulfonyl...)
Show SMILES O=S(=O)(N1CCNCC1)c1ccc(cc1)-c1ccnc(Nc2ccccc2)n1
Show InChI InChI=1S/C20H21N5O2S/c26-28(27,25-14-12-21-13-15-25)18-8-6-16(7-9-18)19-10-11-22-20(24-19)23-17-4-2-1-3-5-17/h1-11,21H,12-15H2,(H,22,23,24)
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Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against IKK1


Bioorg Med Chem Lett 14: 409-12 (2003)


BindingDB Entry DOI: 10.7270/Q2WQ036V
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (Human))
BDBM50138381
PNG
((4-Methanesulfonyl-phenyl)-{4-[4-(piperazine-1-sul...)
Show SMILES CS(=O)(=O)c1ccc(Nc2nccc(n2)-c2ccc(cc2)S(=O)(=O)N2CCNCC2)cc1
Show InChI InChI=1S/C21H23N5O4S2/c1-31(27,28)18-8-4-17(5-9-18)24-21-23-11-10-20(25-21)16-2-6-19(7-3-16)32(29,30)26-14-12-22-13-15-26/h2-11,22H,12-15H2,1H3,(H,23,24,25)
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Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against IKK1


Bioorg Med Chem Lett 14: 409-12 (2003)


BindingDB Entry DOI: 10.7270/Q2WQ036V
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (Human))
BDBM50138399
PNG
((4-Methoxy-phenyl)-{4-[4-(piperazine-1-sulfonyl)-p...)
Show SMILES COc1ccc(Nc2nccc(n2)-c2ccc(cc2)S(=O)(=O)N2CCNCC2)cc1
Show InChI InChI=1S/C21H23N5O3S/c1-29-18-6-4-17(5-7-18)24-21-23-11-10-20(25-21)16-2-8-19(9-3-16)30(27,28)26-14-12-22-13-15-26/h2-11,22H,12-15H2,1H3,(H,23,24,25)
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Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against IKK1


Bioorg Med Chem Lett 14: 409-12 (2003)


BindingDB Entry DOI: 10.7270/Q2WQ036V
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (Human))
BDBM50138397
PNG
((4-{4-[4-(Piperazine-1-sulfonyl)-phenyl]-pyrimidin...)
Show SMILES NC(=O)Nc1ccc(Nc2nccc(n2)-c2ccc(cc2)S(=O)(=O)N2CCNCC2)cc1
Show InChI InChI=1S/C21H23N7O3S/c22-20(29)25-16-3-5-17(6-4-16)26-21-24-10-9-19(27-21)15-1-7-18(8-2-15)32(30,31)28-13-11-23-12-14-28/h1-10,23H,11-14H2,(H3,22,25,29)(H,24,26,27)
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Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against IKK1


Bioorg Med Chem Lett 14: 409-12 (2003)


BindingDB Entry DOI: 10.7270/Q2WQ036V
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (Human))
BDBM50138387
PNG
(CHEMBL336594 | N-(4-{4-[4-(Piperazine-1-sulfonyl)-...)
Show SMILES CC(=O)Nc1ccc(Nc2nccc(n2)-c2ccc(cc2)S(=O)(=O)N2CCNCC2)cc1
Show InChI InChI=1S/C22H24N6O3S/c1-16(29)25-18-4-6-19(7-5-18)26-22-24-11-10-21(27-22)17-2-8-20(9-3-17)32(30,31)28-14-12-23-13-15-28/h2-11,23H,12-15H2,1H3,(H,25,29)(H,24,26,27)
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Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against IKK1


Bioorg Med Chem Lett 14: 409-12 (2003)


BindingDB Entry DOI: 10.7270/Q2WQ036V
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (Human))
BDBM50138386
PNG
(1-[5-(4-{4-[4-(Piperazine-1-sulfonyl)-phenyl]-pyri...)
Show SMILES CC(=O)c1cc2cc(ccc2o1)-c1ccc(Nc2nccc(n2)-c2ccc(cc2)S(=O)(=O)N2CCNCC2)cc1
Show InChI InChI=1S/C30H27N5O4S/c1-20(36)29-19-24-18-23(6-11-28(24)39-29)21-2-7-25(8-3-21)33-30-32-13-12-27(34-30)22-4-9-26(10-5-22)40(37,38)35-16-14-31-15-17-35/h2-13,18-19,31H,14-17H2,1H3,(H,32,33,34)
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Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against IKK1


Bioorg Med Chem Lett 14: 409-12 (2003)


BindingDB Entry DOI: 10.7270/Q2WQ036V
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (Human))
BDBM50138401
PNG
(CHEMBL130511 | {4-[4-(Piperazine-1-sulfonyl)-pheny...)
Show SMILES Cc1ccc(Nc2nccc(n2)-c2ccc(cc2)S(=O)(=O)N2CCNCC2)cc1
Show InChI InChI=1S/C21H23N5O2S/c1-16-2-6-18(7-3-16)24-21-23-11-10-20(25-21)17-4-8-19(9-5-17)29(27,28)26-14-12-22-13-15-26/h2-11,22H,12-15H2,1H3,(H,23,24,25)
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Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against IKK1


Bioorg Med Chem Lett 14: 409-12 (2003)


BindingDB Entry DOI: 10.7270/Q2WQ036V
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (Human))
BDBM50138385
PNG
((4-Methanesulfinyl-phenyl)-{4-[4-(piperazine-1-sul...)
Show SMILES CS(=O)c1ccc(Nc2nccc(n2)-c2ccc(cc2)S(=O)(=O)N2CCNCC2)cc1
Show InChI InChI=1S/C21H23N5O3S2/c1-30(27)18-6-4-17(5-7-18)24-21-23-11-10-20(25-21)16-2-8-19(9-3-16)31(28,29)26-14-12-22-13-15-26/h2-11,22H,12-15H2,1H3,(H,23,24,25)
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Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against IKK1


Bioorg Med Chem Lett 14: 409-12 (2003)


BindingDB Entry DOI: 10.7270/Q2WQ036V
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (Human))
BDBM50138390
PNG
((4-Chloro-phenyl)-{4-[4-(piperazine-1-sulfonyl)-ph...)
Show SMILES Clc1ccc(Nc2nccc(n2)-c2ccc(cc2)S(=O)(=O)N2CCNCC2)cc1
Show InChI InChI=1S/C20H20ClN5O2S/c21-16-3-5-17(6-4-16)24-20-23-10-9-19(25-20)15-1-7-18(8-2-15)29(27,28)26-13-11-22-12-14-26/h1-10,22H,11-14H2,(H,23,24,25)
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Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against IKK1


Bioorg Med Chem Lett 14: 409-12 (2003)


BindingDB Entry DOI: 10.7270/Q2WQ036V
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (Human))
BDBM50138388
PNG
((4-Butyl-phenyl)-{4-[4-(piperazine-1-sulfonyl)-phe...)
Show SMILES CCCCc1ccc(Nc2nccc(n2)-c2ccc(cc2)S(=O)(=O)N2CCNCC2)cc1
Show InChI InChI=1S/C24H29N5O2S/c1-2-3-4-19-5-9-21(10-6-19)27-24-26-14-13-23(28-24)20-7-11-22(12-8-20)32(30,31)29-17-15-25-16-18-29/h5-14,25H,2-4,15-18H2,1H3,(H,26,27,28)
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n/an/a 2.69E+3n/an/an/an/an/an/a



Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against IKK1


Bioorg Med Chem Lett 14: 409-12 (2003)


BindingDB Entry DOI: 10.7270/Q2WQ036V
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase alpha/beta


(Homo sapiens (Human))
BDBM50138382
PNG
(5-(4-{4-[4-(Piperazine-1-sulfonyl)-phenyl]-pyrimid...)
Show SMILES NC(=O)c1c[nH]c2ccc(cc12)-c1ccc(Nc2nccc(n2)-c2ccc(cc2)S(=O)(=O)N2CCNCC2)cc1
Show InChI InChI=1S/C29H27N7O3S/c30-28(37)25-18-33-27-10-5-21(17-24(25)27)19-1-6-22(7-2-19)34-29-32-12-11-26(35-29)20-3-8-23(9-4-20)40(38,39)36-15-13-31-14-16-36/h1-12,17-18,31,33H,13-16H2,(H2,30,37)(H,32,34,35)
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n/an/a 3.09E+3n/an/an/an/an/an/a



Celltech R&D Ltd

Curated by ChEMBL




Bioorg Med Chem Lett 14: 409-12 (2003)


BindingDB Entry DOI: 10.7270/Q2WQ036V
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (Human))
BDBM50138400
PNG
(4-{4-[4-(Piperazine-1-sulfonyl)-phenyl]-pyrimidin-...)
Show SMILES O=S(=O)(N1CCNCC1)c1ccc(cc1)-c1ccnc(Nc2ccc(cc2)C#N)n1
Show InChI InChI=1S/C21H20N6O2S/c22-15-16-1-5-18(6-2-16)25-21-24-10-9-20(26-21)17-3-7-19(8-4-17)30(28,29)27-13-11-23-12-14-27/h1-10,23H,11-14H2,(H,24,25,26)
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n/an/a 3.80E+3n/an/an/an/an/an/a



Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against IKK1


Bioorg Med Chem Lett 14: 409-12 (2003)


BindingDB Entry DOI: 10.7270/Q2WQ036V
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (Human))
BDBM50138389
PNG
(CHEMBL133941 | {4-[4-(Piperazine-1-sulfonyl)-pheny...)
Show SMILES FC(F)(F)c1ccc(Nc2nccc(n2)-c2ccc(cc2)S(=O)(=O)N2CCNCC2)cc1
Show InChI InChI=1S/C21H20F3N5O2S/c22-21(23,24)16-3-5-17(6-4-16)27-20-26-10-9-19(28-20)15-1-7-18(8-2-15)32(30,31)29-13-11-25-12-14-29/h1-10,25H,11-14H2,(H,26,27,28)
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n/an/a 3.98E+3n/an/an/an/an/an/a



Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against IKK1


Bioorg Med Chem Lett 14: 409-12 (2003)


BindingDB Entry DOI: 10.7270/Q2WQ036V
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (Human))
BDBM50138391
PNG
(4-{4-[4-(Piperazine-1-sulfonyl)-phenyl]-pyrimidin-...)
Show SMILES NC(=O)c1ccc(Nc2nccc(n2)-c2ccc(cc2)S(=O)(=O)N2CCNCC2)cc1
Show InChI InChI=1S/C21H22N6O3S/c22-20(28)16-1-5-17(6-2-16)25-21-24-10-9-19(26-21)15-3-7-18(8-4-15)31(29,30)27-13-11-23-12-14-27/h1-10,23H,11-14H2,(H2,22,28)(H,24,25,26)
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n/an/a 3.98E+3n/an/an/an/an/an/a



Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against IKK1


Bioorg Med Chem Lett 14: 409-12 (2003)


BindingDB Entry DOI: 10.7270/Q2WQ036V
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (Human))
BDBM50138392
PNG
((3,4-Difluoro-phenyl)-{4-[4-(piperazine-1-sulfonyl...)
Show SMILES Fc1ccc(Nc2nccc(n2)-c2ccc(cc2)S(=O)(=O)N2CCNCC2)cc1F
Show InChI InChI=1S/C20H19F2N5O2S/c21-17-6-3-15(13-18(17)22)25-20-24-8-7-19(26-20)14-1-4-16(5-2-14)30(28,29)27-11-9-23-10-12-27/h1-8,13,23H,9-12H2,(H,24,25,26)
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n/an/a 4.07E+3n/an/an/an/an/an/a



Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against IKK1


Bioorg Med Chem Lett 14: 409-12 (2003)


BindingDB Entry DOI: 10.7270/Q2WQ036V
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (Human))
BDBM50138396
PNG
(3-{4-[4-(Piperazine-1-sulfonyl)-phenyl]-pyrimidin-...)
Show SMILES O=S(=O)(N1CCNCC1)c1ccc(cc1)-c1ccnc(Nc2cccc(c2)C#N)n1
Show InChI InChI=1S/C21H20N6O2S/c22-15-16-2-1-3-18(14-16)25-21-24-9-8-20(26-21)17-4-6-19(7-5-17)30(28,29)27-12-10-23-11-13-27/h1-9,14,23H,10-13H2,(H,24,25,26)
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n/an/a 5.13E+3n/an/an/an/an/an/a



Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against IKK1


Bioorg Med Chem Lett 14: 409-12 (2003)


BindingDB Entry DOI: 10.7270/Q2WQ036V
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (Human))
BDBM50138393
PNG
((4-Nitro-phenyl)-{4-[4-(piperazine-1-sulfonyl)-phe...)
Show SMILES [O-][N+](=O)c1ccc(Nc2nccc(n2)-c2ccc(cc2)S(=O)(=O)N2CCNCC2)cc1
Show InChI InChI=1S/C20H20N6O4S/c27-26(28)17-5-3-16(4-6-17)23-20-22-10-9-19(24-20)15-1-7-18(8-2-15)31(29,30)25-13-11-21-12-14-25/h1-10,21H,11-14H2,(H,22,23,24)
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n/an/a 6.92E+3n/an/an/an/an/an/a



Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against IKK1


Bioorg Med Chem Lett 14: 409-12 (2003)


BindingDB Entry DOI: 10.7270/Q2WQ036V
More data for this
Ligand-Target Pair