Found 87 hits of Enzyme Inhibition Constant Data Target/Host
(Institution) | Ligand | Target/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 | pH | Temp
°C |
|---|
Inhibitor of nuclear factor kappa-B kinase subunit beta
(Homo sapiens (Human)) | BDBM50175686
((4-(4-(5-(4-hydroxybutyl)thiophen-2-yl)pyrimidin-2...)Show SMILES OCCCCc1ccc(s1)-c1ccnc(Nc2ccc(cc2)C(=O)N2CCC(CC2)N2CCCC2)n1 Show InChI InChI=1S/C28H35N5O2S/c34-20-4-1-5-24-10-11-26(36-24)25-12-15-29-28(31-25)30-22-8-6-21(7-9-22)27(35)33-18-13-23(14-19-33)32-16-2-3-17-32/h6-12,15,23,34H,1-5,13-14,16-20H2,(H,29,30,31) | PDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 25 | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institutes for BioMedical Research
Curated by ChEMBL
| Assay Description
Inhibitory activity against IKK2 |
Bioorg Med Chem Lett 16: 108-12 (2005)
Article DOI: 10.1016/j.bmcl.2005.09.035
BindingDB Entry DOI: 10.7270/Q2BR8RQV |
More data for this
Ligand-Target Pair | |
Inhibitor of nuclear factor kappa-B kinase subunit alpha
(Homo sapiens (Human)) | BDBM50175690
((4-(4-(5-(3-amino-3-ethylpentyl)thiophen-2-yl)pyri...)Show SMILES CCC(N)(CC)CCc1ccc(s1)-c1ccnc(Nc2ccc(cc2)C(=O)N2CCC(CC2)N2CCCC2)n1 Show InChI InChI=1S/C31H42N6OS/c1-3-31(32,4-2)17-13-26-11-12-28(39-26)27-14-18-33-30(35-27)34-24-9-7-23(8-10-24)29(38)37-21-15-25(16-22-37)36-19-5-6-20-36/h7-12,14,18,25H,3-6,13,15-17,19-22,32H2,1-2H3,(H,33,34,35) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 30 | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institutes for BioMedical Research
Curated by ChEMBL
| Assay Description
Inhibitory activity against IKK1 |
Bioorg Med Chem Lett 16: 108-12 (2005)
Article DOI: 10.1016/j.bmcl.2005.09.035
BindingDB Entry DOI: 10.7270/Q2BR8RQV |
More data for this
Ligand-Target Pair | |
Inhibitor of nuclear factor kappa-B kinase subunit alpha/Inhibitor of nuclear factor kappa-B kinase subunit beta/NF-kappa-B essential modulator
(Homo sapiens (Human)) | BDBM50175690
((4-(4-(5-(3-amino-3-ethylpentyl)thiophen-2-yl)pyri...)Show SMILES CCC(N)(CC)CCc1ccc(s1)-c1ccnc(Nc2ccc(cc2)C(=O)N2CCC(CC2)N2CCCC2)n1 Show InChI InChI=1S/C31H42N6OS/c1-3-31(32,4-2)17-13-26-11-12-28(39-26)27-14-18-33-30(35-27)34-24-9-7-23(8-10-24)29(38)37-21-15-25(16-22-37)36-19-5-6-20-36/h7-12,14,18,25H,3-6,13,15-17,19-22,32H2,1-2H3,(H,33,34,35) | PDB
KEGG
UniProtKB/SwissProt
antibodypedia
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 30 | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institutes for BioMedical Research
Curated by ChEMBL
| Assay Description
Inhibitory activity against IKK complex isolated from HeLa cells |
Bioorg Med Chem Lett 16: 108-12 (2005)
Article DOI: 10.1016/j.bmcl.2005.09.035
BindingDB Entry DOI: 10.7270/Q2BR8RQV |
More data for this
Ligand-Target Pair | |
Inhibitor of nuclear factor kappa-B kinase subunit alpha
(Homo sapiens (Human)) | BDBM50175701
((4-(4-(5-(3-amino-3-methylbutyl)thiophen-2-yl)pyri...)Show SMILES CC(C)(N)CCc1ccc(s1)-c1ccnc(Nc2ccc(cc2)C(=O)N2CCC(CC2)N2CCCC2)n1 Show InChI InChI=1S/C29H38N6OS/c1-29(2,30)15-11-24-9-10-26(37-24)25-12-16-31-28(33-25)32-22-7-5-21(6-8-22)27(36)35-19-13-23(14-20-35)34-17-3-4-18-34/h5-10,12,16,23H,3-4,11,13-15,17-20,30H2,1-2H3,(H,31,32,33) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 30 | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institutes for BioMedical Research
Curated by ChEMBL
| Assay Description
Inhibitory activity against IKK1 |
Bioorg Med Chem Lett 16: 108-12 (2005)
Article DOI: 10.1016/j.bmcl.2005.09.035
BindingDB Entry DOI: 10.7270/Q2BR8RQV |
More data for this
Ligand-Target Pair | |
Inhibitor of nuclear factor kappa-B kinase subunit alpha/Inhibitor of nuclear factor kappa-B kinase subunit beta/NF-kappa-B essential modulator
(Homo sapiens (Human)) | BDBM50175686
((4-(4-(5-(4-hydroxybutyl)thiophen-2-yl)pyrimidin-2...)Show SMILES OCCCCc1ccc(s1)-c1ccnc(Nc2ccc(cc2)C(=O)N2CCC(CC2)N2CCCC2)n1 Show InChI InChI=1S/C28H35N5O2S/c34-20-4-1-5-24-10-11-26(36-24)25-12-15-29-28(31-25)30-22-8-6-21(7-9-22)27(35)33-18-13-23(14-19-33)32-16-2-3-17-32/h6-12,15,23,34H,1-5,13-14,16-20H2,(H,29,30,31) | PDB
KEGG
UniProtKB/SwissProt
antibodypedia
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 40 | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institutes for BioMedical Research
Curated by ChEMBL
| Assay Description
Inhibitory activity against IKK complex isolated from HeLa cells |
Bioorg Med Chem Lett 16: 108-12 (2005)
Article DOI: 10.1016/j.bmcl.2005.09.035
BindingDB Entry DOI: 10.7270/Q2BR8RQV |
More data for this
Ligand-Target Pair | |
Inhibitor of nuclear factor kappa-B kinase subunit beta
(Homo sapiens (Human)) | BDBM50175701
((4-(4-(5-(3-amino-3-methylbutyl)thiophen-2-yl)pyri...)Show SMILES CC(C)(N)CCc1ccc(s1)-c1ccnc(Nc2ccc(cc2)C(=O)N2CCC(CC2)N2CCCC2)n1 Show InChI InChI=1S/C29H38N6OS/c1-29(2,30)15-11-24-9-10-26(37-24)25-12-16-31-28(33-25)32-22-7-5-21(6-8-22)27(36)35-19-13-23(14-20-35)34-17-3-4-18-34/h5-10,12,16,23H,3-4,11,13-15,17-20,30H2,1-2H3,(H,31,32,33) | PDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 40 | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institutes for BioMedical Research
Curated by ChEMBL
| Assay Description
Inhibitory activity against IKK2 |
Bioorg Med Chem Lett 16: 108-12 (2005)
Article DOI: 10.1016/j.bmcl.2005.09.035
BindingDB Entry DOI: 10.7270/Q2BR8RQV |
More data for this
Ligand-Target Pair | |
Inhibitor of nuclear factor kappa-B kinase subunit alpha/Inhibitor of nuclear factor kappa-B kinase subunit beta/NF-kappa-B essential modulator
(Homo sapiens (Human)) | BDBM50175701
((4-(4-(5-(3-amino-3-methylbutyl)thiophen-2-yl)pyri...)Show SMILES CC(C)(N)CCc1ccc(s1)-c1ccnc(Nc2ccc(cc2)C(=O)N2CCC(CC2)N2CCCC2)n1 Show InChI InChI=1S/C29H38N6OS/c1-29(2,30)15-11-24-9-10-26(37-24)25-12-16-31-28(33-25)32-22-7-5-21(6-8-22)27(36)35-19-13-23(14-20-35)34-17-3-4-18-34/h5-10,12,16,23H,3-4,11,13-15,17-20,30H2,1-2H3,(H,31,32,33) | PDB
KEGG
UniProtKB/SwissProt
antibodypedia
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 40 | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institutes for BioMedical Research
Curated by ChEMBL
| Assay Description
Inhibitory activity against IKK complex isolated from HeLa cells |
Bioorg Med Chem Lett 16: 108-12 (2005)
Article DOI: 10.1016/j.bmcl.2005.09.035
BindingDB Entry DOI: 10.7270/Q2BR8RQV |
More data for this
Ligand-Target Pair | |
Inhibitor of nuclear factor kappa-B kinase subunit beta
(Homo sapiens (Human)) | BDBM50175689
((4-(4-(benzo[b]thiophen-2-yl)pyrimidin-2-ylamino)p...)Show SMILES CN(C)C1CCN(CC1)C(=O)c1ccc(Nc2nccc(n2)-c2cc3ccccc3s2)cc1 Show InChI InChI=1S/C26H27N5OS/c1-30(2)21-12-15-31(16-13-21)25(32)18-7-9-20(10-8-18)28-26-27-14-11-22(29-26)24-17-19-5-3-4-6-23(19)33-24/h3-11,14,17,21H,12-13,15-16H2,1-2H3,(H,27,28,29) | PDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 40 | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institutes for BioMedical Research
Curated by ChEMBL
| Assay Description
Inhibitory activity against IKK2 |
Bioorg Med Chem Lett 16: 108-12 (2005)
Article DOI: 10.1016/j.bmcl.2005.09.035
BindingDB Entry DOI: 10.7270/Q2BR8RQV |
More data for this
Ligand-Target Pair | |
Inhibitor of nuclear factor kappa-B kinase subunit beta
(Homo sapiens (Human)) | BDBM50175688
((4-(4-(benzo[b]thiophen-2-yl)pyrimidin-2-ylamino)p...)Show SMILES O=C(N1CCC(CC1)N1CCCC1)c1ccc(Nc2nccc(n2)-c2cc3ccccc3s2)cc1 Show InChI InChI=1S/C28H29N5OS/c34-27(33-17-12-23(13-18-33)32-15-3-4-16-32)20-7-9-22(10-8-20)30-28-29-14-11-24(31-28)26-19-21-5-1-2-6-25(21)35-26/h1-2,5-11,14,19,23H,3-4,12-13,15-18H2,(H,29,30,31) | PDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
MCE
PC cid
PC sid
PDB
UniChem
Similars
| Article
PubMed
| n/a | n/a | 40 | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institutes for BioMedical Research
Curated by ChEMBL
| Assay Description
Inhibitory activity against IKK2 |
Bioorg Med Chem Lett 16: 108-12 (2005)
Article DOI: 10.1016/j.bmcl.2005.09.035
BindingDB Entry DOI: 10.7270/Q2BR8RQV |
More data for this
Ligand-Target Pair | |
Inhibitor of nuclear factor kappa-B kinase subunit beta
(Homo sapiens (Human)) | BDBM50175687
((4-(4-(5-(3-hydroxy-3-methylbutyl)thiophen-2-yl)py...)Show SMILES CC(C)(O)CCc1ccc(s1)-c1ccnc(Nc2ccc(cc2)C(=O)N2CCC(CC2)N2CCCC2)n1 Show InChI InChI=1S/C29H37N5O2S/c1-29(2,36)15-11-24-9-10-26(37-24)25-12-16-30-28(32-25)31-22-7-5-21(6-8-22)27(35)34-19-13-23(14-20-34)33-17-3-4-18-33/h5-10,12,16,23,36H,3-4,11,13-15,17-20H2,1-2H3,(H,30,31,32) | PDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 50 | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institutes for BioMedical Research
Curated by ChEMBL
| Assay Description
Inhibitory activity against IKK2 |
Bioorg Med Chem Lett 16: 108-12 (2005)
Article DOI: 10.1016/j.bmcl.2005.09.035
BindingDB Entry DOI: 10.7270/Q2BR8RQV |
More data for this
Ligand-Target Pair | |
Inhibitor of nuclear factor kappa-B kinase subunit alpha/Inhibitor of nuclear factor kappa-B kinase subunit beta/NF-kappa-B essential modulator
(Homo sapiens (Human)) | BDBM50175687
((4-(4-(5-(3-hydroxy-3-methylbutyl)thiophen-2-yl)py...)Show SMILES CC(C)(O)CCc1ccc(s1)-c1ccnc(Nc2ccc(cc2)C(=O)N2CCC(CC2)N2CCCC2)n1 Show InChI InChI=1S/C29H37N5O2S/c1-29(2,36)15-11-24-9-10-26(37-24)25-12-16-30-28(32-25)31-22-7-5-21(6-8-22)27(35)34-19-13-23(14-20-34)33-17-3-4-18-33/h5-10,12,16,23,36H,3-4,11,13-15,17-20H2,1-2H3,(H,30,31,32) | PDB
KEGG
UniProtKB/SwissProt
antibodypedia
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 50 | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institutes for BioMedical Research
Curated by ChEMBL
| Assay Description
Inhibitory activity against IKK complex isolated from HeLa cells |
Bioorg Med Chem Lett 16: 108-12 (2005)
Article DOI: 10.1016/j.bmcl.2005.09.035
BindingDB Entry DOI: 10.7270/Q2BR8RQV |
More data for this
Ligand-Target Pair | |
Inhibitor of nuclear factor kappa-B kinase subunit beta
(Homo sapiens (Human)) | BDBM50175700
((4-(4-(benzo[b]thiophen-2-yl)pyrimidin-2-ylamino)-...)Show SMILES COc1cc(Nc2nccc(n2)-c2cc3ccccc3s2)ccc1C(=O)N1CCC(CC1)N1CCCC1 Show InChI InChI=1S/C29H31N5O2S/c1-36-25-19-21(8-9-23(25)28(35)34-16-11-22(12-17-34)33-14-4-5-15-33)31-29-30-13-10-24(32-29)27-18-20-6-2-3-7-26(20)37-27/h2-3,6-10,13,18-19,22H,4-5,11-12,14-17H2,1H3,(H,30,31,32) | PDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 50 | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institutes for BioMedical Research
Curated by ChEMBL
| Assay Description
Inhibitory activity against IKK2 |
Bioorg Med Chem Lett 16: 108-12 (2005)
Article DOI: 10.1016/j.bmcl.2005.09.035
BindingDB Entry DOI: 10.7270/Q2BR8RQV |
More data for this
Ligand-Target Pair | |
Inhibitor of nuclear factor kappa-B kinase subunit beta
(Homo sapiens (Human)) | BDBM50175690
((4-(4-(5-(3-amino-3-ethylpentyl)thiophen-2-yl)pyri...)Show SMILES CCC(N)(CC)CCc1ccc(s1)-c1ccnc(Nc2ccc(cc2)C(=O)N2CCC(CC2)N2CCCC2)n1 Show InChI InChI=1S/C31H42N6OS/c1-3-31(32,4-2)17-13-26-11-12-28(39-26)27-14-18-33-30(35-27)34-24-9-7-23(8-10-24)29(38)37-21-15-25(16-22-37)36-19-5-6-20-36/h7-12,14,18,25H,3-6,13,15-17,19-22,32H2,1-2H3,(H,33,34,35) | PDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 60 | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institutes for BioMedical Research
Curated by ChEMBL
| Assay Description
Inhibitory activity against IKK2 |
Bioorg Med Chem Lett 16: 108-12 (2005)
Article DOI: 10.1016/j.bmcl.2005.09.035
BindingDB Entry DOI: 10.7270/Q2BR8RQV |
More data for this
Ligand-Target Pair | |
Inhibitor of nuclear factor kappa-B kinase subunit alpha/Inhibitor of nuclear factor kappa-B kinase subunit beta/NF-kappa-B essential modulator
(Homo sapiens (Human)) | BDBM50175688
((4-(4-(benzo[b]thiophen-2-yl)pyrimidin-2-ylamino)p...)Show SMILES O=C(N1CCC(CC1)N1CCCC1)c1ccc(Nc2nccc(n2)-c2cc3ccccc3s2)cc1 Show InChI InChI=1S/C28H29N5OS/c34-27(33-17-12-23(13-18-33)32-15-3-4-16-32)20-7-9-22(10-8-20)30-28-29-14-11-24(31-28)26-19-21-5-1-2-6-25(21)35-26/h1-2,5-11,14,19,23H,3-4,12-13,15-18H2,(H,29,30,31) | PDB
KEGG
UniProtKB/SwissProt
antibodypedia
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
MCE
PC cid
PC sid
PDB
UniChem
Similars
| Article
PubMed
| n/a | n/a | 70 | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institutes for BioMedical Research
Curated by ChEMBL
| Assay Description
Inhibitory activity against IKK complex isolated from HeLa cells |
Bioorg Med Chem Lett 16: 108-12 (2005)
Article DOI: 10.1016/j.bmcl.2005.09.035
BindingDB Entry DOI: 10.7270/Q2BR8RQV |
More data for this
Ligand-Target Pair | |
Inhibitor of nuclear factor kappa-B kinase subunit alpha/Inhibitor of nuclear factor kappa-B kinase subunit beta/NF-kappa-B essential modulator
(Homo sapiens (Human)) | BDBM50175689
((4-(4-(benzo[b]thiophen-2-yl)pyrimidin-2-ylamino)p...)Show SMILES CN(C)C1CCN(CC1)C(=O)c1ccc(Nc2nccc(n2)-c2cc3ccccc3s2)cc1 Show InChI InChI=1S/C26H27N5OS/c1-30(2)21-12-15-31(16-13-21)25(32)18-7-9-20(10-8-18)28-26-27-14-11-22(29-26)24-17-19-5-3-4-6-23(19)33-24/h3-11,14,17,21H,12-13,15-16H2,1-2H3,(H,27,28,29) | PDB
KEGG
UniProtKB/SwissProt
antibodypedia
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 80 | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institutes for BioMedical Research
Curated by ChEMBL
| Assay Description
Inhibitory activity against IKK complex isolated from HeLa cells |
Bioorg Med Chem Lett 16: 108-12 (2005)
Article DOI: 10.1016/j.bmcl.2005.09.035
BindingDB Entry DOI: 10.7270/Q2BR8RQV |
More data for this
Ligand-Target Pair | |
Inhibitor of nuclear factor kappa-B kinase subunit beta
(Homo sapiens (Human)) | BDBM50175698
((4-(4-(benzo[b]thiophen-2-yl)pyrimidin-2-ylamino)-...)Show SMILES Clc1cc(Nc2nccc(n2)-c2cc3ccccc3s2)ccc1C(=O)N1CCC(CC1)N1CCCC1 Show InChI InChI=1S/C28H28ClN5OS/c29-23-18-20(7-8-22(23)27(35)34-15-10-21(11-16-34)33-13-3-4-14-33)31-28-30-12-9-24(32-28)26-17-19-5-1-2-6-25(19)36-26/h1-2,5-9,12,17-18,21H,3-4,10-11,13-16H2,(H,30,31,32) | PDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 90 | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institutes for BioMedical Research
Curated by ChEMBL
| Assay Description
Inhibitory activity against IKK2 |
Bioorg Med Chem Lett 16: 108-12 (2005)
Article DOI: 10.1016/j.bmcl.2005.09.035
BindingDB Entry DOI: 10.7270/Q2BR8RQV |
More data for this
Ligand-Target Pair | |
Inhibitor of nuclear factor kappa-B kinase subunit alpha/Inhibitor of nuclear factor kappa-B kinase subunit beta/NF-kappa-B essential modulator
(Homo sapiens (Human)) | BDBM50175695
((4-(4-(5-(3-methoxypropyl)thiophen-2-yl)pyrimidin-...)Show SMILES COCCCc1ccc(s1)-c1ccnc(Nc2ccc(cc2)C(=O)N2CCC(CC2)N2CCCC2)n1 Show InChI InChI=1S/C28H35N5O2S/c1-35-20-4-5-24-10-11-26(36-24)25-12-15-29-28(31-25)30-22-8-6-21(7-9-22)27(34)33-18-13-23(14-19-33)32-16-2-3-17-32/h6-12,15,23H,2-5,13-14,16-20H2,1H3,(H,29,30,31) | PDB
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Novartis Institutes for BioMedical Research
Curated by ChEMBL
| Assay Description
Inhibitory activity against IKK complex isolated from HeLa cells |
Bioorg Med Chem Lett 16: 108-12 (2005)
Article DOI: 10.1016/j.bmcl.2005.09.035
BindingDB Entry DOI: 10.7270/Q2BR8RQV |
More data for this
Ligand-Target Pair | |
Inhibitor of nuclear factor kappa-B kinase subunit beta
(Homo sapiens (Human)) | BDBM50175695
((4-(4-(5-(3-methoxypropyl)thiophen-2-yl)pyrimidin-...)Show SMILES COCCCc1ccc(s1)-c1ccnc(Nc2ccc(cc2)C(=O)N2CCC(CC2)N2CCCC2)n1 Show InChI InChI=1S/C28H35N5O2S/c1-35-20-4-5-24-10-11-26(36-24)25-12-15-29-28(31-25)30-22-8-6-21(7-9-22)27(34)33-18-13-23(14-19-33)32-16-2-3-17-32/h6-12,15,23H,2-5,13-14,16-20H2,1H3,(H,29,30,31) | PDB
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| n/a | n/a | 100 | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institutes for BioMedical Research
Curated by ChEMBL
| Assay Description
Inhibitory activity against IKK2 |
Bioorg Med Chem Lett 16: 108-12 (2005)
Article DOI: 10.1016/j.bmcl.2005.09.035
BindingDB Entry DOI: 10.7270/Q2BR8RQV |
More data for this
Ligand-Target Pair | |
Inhibitor of nuclear factor kappa-B kinase subunit alpha
(Homo sapiens (Human)) | BDBM50175700
((4-(4-(benzo[b]thiophen-2-yl)pyrimidin-2-ylamino)-...)Show SMILES COc1cc(Nc2nccc(n2)-c2cc3ccccc3s2)ccc1C(=O)N1CCC(CC1)N1CCCC1 Show InChI InChI=1S/C29H31N5O2S/c1-36-25-19-21(8-9-23(25)28(35)34-16-11-22(12-17-34)33-14-4-5-15-33)31-29-30-13-10-24(32-29)27-18-20-6-2-3-7-26(20)37-27/h2-3,6-10,13,18-19,22H,4-5,11-12,14-17H2,1H3,(H,30,31,32) | PDB
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| n/a | n/a | 100 | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institutes for BioMedical Research
Curated by ChEMBL
| Assay Description
Inhibitory activity against IKK1 |
Bioorg Med Chem Lett 16: 108-12 (2005)
Article DOI: 10.1016/j.bmcl.2005.09.035
BindingDB Entry DOI: 10.7270/Q2BR8RQV |
More data for this
Ligand-Target Pair | |
Inhibitor of nuclear factor kappa-B kinase subunit alpha
(Homo sapiens (Human)) | BDBM50175689
((4-(4-(benzo[b]thiophen-2-yl)pyrimidin-2-ylamino)p...)Show SMILES CN(C)C1CCN(CC1)C(=O)c1ccc(Nc2nccc(n2)-c2cc3ccccc3s2)cc1 Show InChI InChI=1S/C26H27N5OS/c1-30(2)21-12-15-31(16-13-21)25(32)18-7-9-20(10-8-18)28-26-27-14-11-22(29-26)24-17-19-5-3-4-6-23(19)33-24/h3-11,14,17,21H,12-13,15-16H2,1-2H3,(H,27,28,29) | PDB
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| n/a | n/a | 150 | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institutes for BioMedical Research
Curated by ChEMBL
| Assay Description
Inhibitory activity against IKK1 |
Bioorg Med Chem Lett 16: 108-12 (2005)
Article DOI: 10.1016/j.bmcl.2005.09.035
BindingDB Entry DOI: 10.7270/Q2BR8RQV |
More data for this
Ligand-Target Pair | |
Inhibitor of nuclear factor kappa-B kinase subunit beta
(Homo sapiens (Human)) | BDBM50175697
((4-(4-(5-(3-amino-3-methylbut-1-ynyl)thiophen-2-yl...)Show SMILES CC(C)(N)C#Cc1ccc(s1)-c1ccnc(Nc2ccc(cc2)C(=O)N2CCC(CC2)N2CCCC2)n1 Show InChI InChI=1S/C29H34N6OS/c1-29(2,30)15-11-24-9-10-26(37-24)25-12-16-31-28(33-25)32-22-7-5-21(6-8-22)27(36)35-19-13-23(14-20-35)34-17-3-4-18-34/h5-10,12,16,23H,3-4,13-14,17-20,30H2,1-2H3,(H,31,32,33) | PDB
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| n/a | n/a | 150 | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institutes for BioMedical Research
Curated by ChEMBL
| Assay Description
Inhibitory activity against IKK2 |
Bioorg Med Chem Lett 16: 108-12 (2005)
Article DOI: 10.1016/j.bmcl.2005.09.035
BindingDB Entry DOI: 10.7270/Q2BR8RQV |
More data for this
Ligand-Target Pair | |
Inhibitor of nuclear factor kappa-B kinase subunit alpha/Inhibitor of nuclear factor kappa-B kinase subunit beta/NF-kappa-B essential modulator
(Homo sapiens (Human)) | BDBM50175700
((4-(4-(benzo[b]thiophen-2-yl)pyrimidin-2-ylamino)-...)Show SMILES COc1cc(Nc2nccc(n2)-c2cc3ccccc3s2)ccc1C(=O)N1CCC(CC1)N1CCCC1 Show InChI InChI=1S/C29H31N5O2S/c1-36-25-19-21(8-9-23(25)28(35)34-16-11-22(12-17-34)33-14-4-5-15-33)31-29-30-13-10-24(32-29)27-18-20-6-2-3-7-26(20)37-27/h2-3,6-10,13,18-19,22H,4-5,11-12,14-17H2,1H3,(H,30,31,32) | PDB
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Novartis Institutes for BioMedical Research
Curated by ChEMBL
| Assay Description
Inhibitory activity against IKK complex isolated from HeLa cells |
Bioorg Med Chem Lett 16: 108-12 (2005)
Article DOI: 10.1016/j.bmcl.2005.09.035
BindingDB Entry DOI: 10.7270/Q2BR8RQV |
More data for this
Ligand-Target Pair | |
Inhibitor of nuclear factor kappa-B kinase subunit beta
(Homo sapiens (Human)) | BDBM50175699
(CHEMBL372160 | N-(2-methyl-4-(5-(2-(4-(4-(pyrrolid...)Show SMILES CC(=O)NC(C)(C)CCc1ccc(s1)-c1ccnc(Nc2ccc(cc2)C(=O)N2CCC(CC2)N2CCCC2)n1 Show InChI InChI=1S/C31H40N6O2S/c1-22(38)35-31(2,3)16-12-26-10-11-28(40-26)27-13-17-32-30(34-27)33-24-8-6-23(7-9-24)29(39)37-20-14-25(15-21-37)36-18-4-5-19-36/h6-11,13,17,25H,4-5,12,14-16,18-21H2,1-3H3,(H,35,38)(H,32,33,34) | PDB
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| n/a | n/a | 150 | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institutes for BioMedical Research
Curated by ChEMBL
| Assay Description
Inhibitory activity against IKK2 |
Bioorg Med Chem Lett 16: 108-12 (2005)
Article DOI: 10.1016/j.bmcl.2005.09.035
BindingDB Entry DOI: 10.7270/Q2BR8RQV |
More data for this
Ligand-Target Pair | |
Inhibitor of nuclear factor kappa-B kinase subunit alpha/Inhibitor of nuclear factor kappa-B kinase subunit beta/NF-kappa-B essential modulator
(Homo sapiens (Human)) | BDBM50175697
((4-(4-(5-(3-amino-3-methylbut-1-ynyl)thiophen-2-yl...)Show SMILES CC(C)(N)C#Cc1ccc(s1)-c1ccnc(Nc2ccc(cc2)C(=O)N2CCC(CC2)N2CCCC2)n1 Show InChI InChI=1S/C29H34N6OS/c1-29(2,30)15-11-24-9-10-26(37-24)25-12-16-31-28(33-25)32-22-7-5-21(6-8-22)27(36)35-19-13-23(14-20-35)34-17-3-4-18-34/h5-10,12,16,23H,3-4,13-14,17-20,30H2,1-2H3,(H,31,32,33) | PDB
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Novartis Institutes for BioMedical Research
Curated by ChEMBL
| Assay Description
Inhibitory activity against IKK complex isolated from HeLa cells |
Bioorg Med Chem Lett 16: 108-12 (2005)
Article DOI: 10.1016/j.bmcl.2005.09.035
BindingDB Entry DOI: 10.7270/Q2BR8RQV |
More data for this
Ligand-Target Pair | |
Inhibitor of nuclear factor kappa-B kinase subunit alpha
(Homo sapiens (Human)) | BDBM50175688
((4-(4-(benzo[b]thiophen-2-yl)pyrimidin-2-ylamino)p...)Show SMILES O=C(N1CCC(CC1)N1CCCC1)c1ccc(Nc2nccc(n2)-c2cc3ccccc3s2)cc1 Show InChI InChI=1S/C28H29N5OS/c34-27(33-17-12-23(13-18-33)32-15-3-4-16-32)20-7-9-22(10-8-20)30-28-29-14-11-24(31-28)26-19-21-5-1-2-6-25(21)35-26/h1-2,5-11,14,19,23H,3-4,12-13,15-18H2,(H,29,30,31) | PDB
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| n/a | n/a | 200 | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institutes for BioMedical Research
Curated by ChEMBL
| Assay Description
Inhibitory activity against IKK1 |
Bioorg Med Chem Lett 16: 108-12 (2005)
Article DOI: 10.1016/j.bmcl.2005.09.035
BindingDB Entry DOI: 10.7270/Q2BR8RQV |
More data for this
Ligand-Target Pair | |
Inhibitor of nuclear factor kappa-B kinase subunit beta
(Homo sapiens (Human)) | BDBM50175685
(4-(4-(benzo[b]thiophen-2-yl)pyrimidin-2-ylamino)-N...)Show SMILES CN(C)CCNC(=O)c1ccc(Nc2nccc(n2)-c2cc3ccccc3s2)cc1 Show InChI InChI=1S/C23H23N5OS/c1-28(2)14-13-24-22(29)16-7-9-18(10-8-16)26-23-25-12-11-19(27-23)21-15-17-5-3-4-6-20(17)30-21/h3-12,15H,13-14H2,1-2H3,(H,24,29)(H,25,26,27) | PDB
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| n/a | n/a | 200 | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institutes for BioMedical Research
Curated by ChEMBL
| Assay Description
Inhibitory activity against IKK2 |
Bioorg Med Chem Lett 16: 108-12 (2005)
Article DOI: 10.1016/j.bmcl.2005.09.035
BindingDB Entry DOI: 10.7270/Q2BR8RQV |
More data for this
Ligand-Target Pair | |
Inhibitor of nuclear factor kappa-B kinase subunit alpha/Inhibitor of nuclear factor kappa-B kinase subunit beta/NF-kappa-B essential modulator
(Homo sapiens (Human)) | BDBM50175686
((4-(4-(5-(4-hydroxybutyl)thiophen-2-yl)pyrimidin-2...)Show SMILES OCCCCc1ccc(s1)-c1ccnc(Nc2ccc(cc2)C(=O)N2CCC(CC2)N2CCCC2)n1 Show InChI InChI=1S/C28H35N5O2S/c34-20-4-1-5-24-10-11-26(36-24)25-12-15-29-28(31-25)30-22-8-6-21(7-9-22)27(35)33-18-13-23(14-19-33)32-16-2-3-17-32/h6-12,15,23,34H,1-5,13-14,16-20H2,(H,29,30,31) | PDB
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Novartis Institutes for BioMedical Research
Curated by ChEMBL
| Assay Description
Inhibition of TNF-alpha-stimulated expression of ICAM1 in HUVEC cells |
Bioorg Med Chem Lett 16: 108-12 (2005)
Article DOI: 10.1016/j.bmcl.2005.09.035
BindingDB Entry DOI: 10.7270/Q2BR8RQV |
More data for this
Ligand-Target Pair | |
Inhibitor of nuclear factor kappa-B kinase subunit alpha/Inhibitor of nuclear factor kappa-B kinase subunit beta/NF-kappa-B essential modulator
(Homo sapiens (Human)) | BDBM50175686
((4-(4-(5-(4-hydroxybutyl)thiophen-2-yl)pyrimidin-2...)Show SMILES OCCCCc1ccc(s1)-c1ccnc(Nc2ccc(cc2)C(=O)N2CCC(CC2)N2CCCC2)n1 Show InChI InChI=1S/C28H35N5O2S/c34-20-4-1-5-24-10-11-26(36-24)25-12-15-29-28(31-25)30-22-8-6-21(7-9-22)27(35)33-18-13-23(14-19-33)32-16-2-3-17-32/h6-12,15,23,34H,1-5,13-14,16-20H2,(H,29,30,31) | PDB
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Novartis Institutes for BioMedical Research
Curated by ChEMBL
| Assay Description
Inhibition of TNF-alpha-stimulated expression of VCAM1 in HUVEC cells |
Bioorg Med Chem Lett 16: 108-12 (2005)
Article DOI: 10.1016/j.bmcl.2005.09.035
BindingDB Entry DOI: 10.7270/Q2BR8RQV |
More data for this
Ligand-Target Pair | |
Inhibitor of nuclear factor kappa-B kinase subunit alpha/Inhibitor of nuclear factor kappa-B kinase subunit beta/NF-kappa-B essential modulator
(Homo sapiens (Human)) | BDBM50175686
((4-(4-(5-(4-hydroxybutyl)thiophen-2-yl)pyrimidin-2...)Show SMILES OCCCCc1ccc(s1)-c1ccnc(Nc2ccc(cc2)C(=O)N2CCC(CC2)N2CCCC2)n1 Show InChI InChI=1S/C28H35N5O2S/c34-20-4-1-5-24-10-11-26(36-24)25-12-15-29-28(31-25)30-22-8-6-21(7-9-22)27(35)33-18-13-23(14-19-33)32-16-2-3-17-32/h6-12,15,23,34H,1-5,13-14,16-20H2,(H,29,30,31) | PDB
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Novartis Institutes for BioMedical Research
Curated by ChEMBL
| Assay Description
Inhibition of TNF-alpha-stimulated expression of E-selectin in HUVEC cells |
Bioorg Med Chem Lett 16: 108-12 (2005)
Article DOI: 10.1016/j.bmcl.2005.09.035
BindingDB Entry DOI: 10.7270/Q2BR8RQV |
More data for this
Ligand-Target Pair | |
Inhibitor of nuclear factor kappa-B kinase subunit alpha/Inhibitor of nuclear factor kappa-B kinase subunit beta/NF-kappa-B essential modulator
(Homo sapiens (Human)) | BDBM50175698
((4-(4-(benzo[b]thiophen-2-yl)pyrimidin-2-ylamino)-...)Show SMILES Clc1cc(Nc2nccc(n2)-c2cc3ccccc3s2)ccc1C(=O)N1CCC(CC1)N1CCCC1 Show InChI InChI=1S/C28H28ClN5OS/c29-23-18-20(7-8-22(23)27(35)34-15-10-21(11-16-34)33-13-3-4-14-33)31-28-30-12-9-24(32-28)26-17-19-5-1-2-6-25(19)36-26/h1-2,5-9,12,17-18,21H,3-4,10-11,13-16H2,(H,30,31,32) | PDB
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Novartis Institutes for BioMedical Research
Curated by ChEMBL
| Assay Description
Inhibitory activity against IKK complex isolated from HeLa cells |
Bioorg Med Chem Lett 16: 108-12 (2005)
Article DOI: 10.1016/j.bmcl.2005.09.035
BindingDB Entry DOI: 10.7270/Q2BR8RQV |
More data for this
Ligand-Target Pair | |
Inhibitor of nuclear factor kappa-B kinase subunit alpha/Inhibitor of nuclear factor kappa-B kinase subunit beta/NF-kappa-B essential modulator
(Homo sapiens (Human)) | BDBM50175688
((4-(4-(benzo[b]thiophen-2-yl)pyrimidin-2-ylamino)p...)Show SMILES O=C(N1CCC(CC1)N1CCCC1)c1ccc(Nc2nccc(n2)-c2cc3ccccc3s2)cc1 Show InChI InChI=1S/C28H29N5OS/c34-27(33-17-12-23(13-18-33)32-15-3-4-16-32)20-7-9-22(10-8-20)30-28-29-14-11-24(31-28)26-19-21-5-1-2-6-25(21)35-26/h1-2,5-11,14,19,23H,3-4,12-13,15-18H2,(H,29,30,31) | PDB
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Novartis Institutes for BioMedical Research
Curated by ChEMBL
| Assay Description
Inhibition of LPS-induced TNFalpha release from human PBMC |
Bioorg Med Chem Lett 16: 108-12 (2005)
Article DOI: 10.1016/j.bmcl.2005.09.035
BindingDB Entry DOI: 10.7270/Q2BR8RQV |
More data for this
Ligand-Target Pair | |
Inhibitor of nuclear factor kappa-B kinase subunit alpha/Inhibitor of nuclear factor kappa-B kinase subunit beta/NF-kappa-B essential modulator
(Homo sapiens (Human)) | BDBM50175688
((4-(4-(benzo[b]thiophen-2-yl)pyrimidin-2-ylamino)p...)Show SMILES O=C(N1CCC(CC1)N1CCCC1)c1ccc(Nc2nccc(n2)-c2cc3ccccc3s2)cc1 Show InChI InChI=1S/C28H29N5OS/c34-27(33-17-12-23(13-18-33)32-15-3-4-16-32)20-7-9-22(10-8-20)30-28-29-14-11-24(31-28)26-19-21-5-1-2-6-25(21)35-26/h1-2,5-11,14,19,23H,3-4,12-13,15-18H2,(H,29,30,31) | PDB
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Novartis Institutes for BioMedical Research
Curated by ChEMBL
| Assay Description
Inhibition of TNF-alpha-stimulated expression of ICAM1 in HUVEC cells |
Bioorg Med Chem Lett 16: 108-12 (2005)
Article DOI: 10.1016/j.bmcl.2005.09.035
BindingDB Entry DOI: 10.7270/Q2BR8RQV |
More data for this
Ligand-Target Pair | |
Inhibitor of nuclear factor kappa-B kinase subunit alpha/Inhibitor of nuclear factor kappa-B kinase subunit beta/NF-kappa-B essential modulator
(Homo sapiens (Human)) | BDBM50175689
((4-(4-(benzo[b]thiophen-2-yl)pyrimidin-2-ylamino)p...)Show SMILES CN(C)C1CCN(CC1)C(=O)c1ccc(Nc2nccc(n2)-c2cc3ccccc3s2)cc1 Show InChI InChI=1S/C26H27N5OS/c1-30(2)21-12-15-31(16-13-21)25(32)18-7-9-20(10-8-18)28-26-27-14-11-22(29-26)24-17-19-5-3-4-6-23(19)33-24/h3-11,14,17,21H,12-13,15-16H2,1-2H3,(H,27,28,29) | PDB
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| n/a | n/a | 300 | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institutes for BioMedical Research
Curated by ChEMBL
| Assay Description
Inhibition of TNF-alpha-stimulated expression of E-selectin in HUVEC cells |
Bioorg Med Chem Lett 16: 108-12 (2005)
Article DOI: 10.1016/j.bmcl.2005.09.035
BindingDB Entry DOI: 10.7270/Q2BR8RQV |
More data for this
Ligand-Target Pair | |
Inhibitor of nuclear factor kappa-B kinase subunit alpha/Inhibitor of nuclear factor kappa-B kinase subunit beta/NF-kappa-B essential modulator
(Homo sapiens (Human)) | BDBM50175685
(4-(4-(benzo[b]thiophen-2-yl)pyrimidin-2-ylamino)-N...)Show SMILES CN(C)CCNC(=O)c1ccc(Nc2nccc(n2)-c2cc3ccccc3s2)cc1 Show InChI InChI=1S/C23H23N5OS/c1-28(2)14-13-24-22(29)16-7-9-18(10-8-16)26-23-25-12-11-19(27-23)21-15-17-5-3-4-6-20(17)30-21/h3-12,15H,13-14H2,1-2H3,(H,24,29)(H,25,26,27) | PDB
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| n/a | n/a | 300 | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institutes for BioMedical Research
Curated by ChEMBL
| Assay Description
Inhibitory activity against IKK complex isolated from HeLa cells |
Bioorg Med Chem Lett 16: 108-12 (2005)
Article DOI: 10.1016/j.bmcl.2005.09.035
BindingDB Entry DOI: 10.7270/Q2BR8RQV |
More data for this
Ligand-Target Pair | |
Inhibitor of nuclear factor kappa-B kinase subunit alpha/Inhibitor of nuclear factor kappa-B kinase subunit beta/NF-kappa-B essential modulator
(Homo sapiens (Human)) | BDBM50175688
((4-(4-(benzo[b]thiophen-2-yl)pyrimidin-2-ylamino)p...)Show SMILES O=C(N1CCC(CC1)N1CCCC1)c1ccc(Nc2nccc(n2)-c2cc3ccccc3s2)cc1 Show InChI InChI=1S/C28H29N5OS/c34-27(33-17-12-23(13-18-33)32-15-3-4-16-32)20-7-9-22(10-8-20)30-28-29-14-11-24(31-28)26-19-21-5-1-2-6-25(21)35-26/h1-2,5-11,14,19,23H,3-4,12-13,15-18H2,(H,29,30,31) | PDB
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PubMed
| n/a | n/a | 300 | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institutes for BioMedical Research
Curated by ChEMBL
| Assay Description
Inhibition of TNF-alpha-stimulated expression of VCAM1 in HUVEC cells |
Bioorg Med Chem Lett 16: 108-12 (2005)
Article DOI: 10.1016/j.bmcl.2005.09.035
BindingDB Entry DOI: 10.7270/Q2BR8RQV |
More data for this
Ligand-Target Pair | |
Inhibitor of nuclear factor kappa-B kinase subunit alpha/Inhibitor of nuclear factor kappa-B kinase subunit beta/NF-kappa-B essential modulator
(Homo sapiens (Human)) | BDBM50175695
((4-(4-(5-(3-methoxypropyl)thiophen-2-yl)pyrimidin-...)Show SMILES COCCCc1ccc(s1)-c1ccnc(Nc2ccc(cc2)C(=O)N2CCC(CC2)N2CCCC2)n1 Show InChI InChI=1S/C28H35N5O2S/c1-35-20-4-5-24-10-11-26(36-24)25-12-15-29-28(31-25)30-22-8-6-21(7-9-22)27(34)33-18-13-23(14-19-33)32-16-2-3-17-32/h6-12,15,23H,2-5,13-14,16-20H2,1H3,(H,29,30,31) | PDB
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| n/a | n/a | 400 | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institutes for BioMedical Research
Curated by ChEMBL
| Assay Description
Inhibition of TNF-alpha-stimulated expression of E-selectin in HUVEC cells |
Bioorg Med Chem Lett 16: 108-12 (2005)
Article DOI: 10.1016/j.bmcl.2005.09.035
BindingDB Entry DOI: 10.7270/Q2BR8RQV |
More data for this
Ligand-Target Pair | |
Inhibitor of nuclear factor kappa-B kinase subunit alpha/Inhibitor of nuclear factor kappa-B kinase subunit beta/NF-kappa-B essential modulator
(Homo sapiens (Human)) | BDBM50175689
((4-(4-(benzo[b]thiophen-2-yl)pyrimidin-2-ylamino)p...)Show SMILES CN(C)C1CCN(CC1)C(=O)c1ccc(Nc2nccc(n2)-c2cc3ccccc3s2)cc1 Show InChI InChI=1S/C26H27N5OS/c1-30(2)21-12-15-31(16-13-21)25(32)18-7-9-20(10-8-18)28-26-27-14-11-22(29-26)24-17-19-5-3-4-6-23(19)33-24/h3-11,14,17,21H,12-13,15-16H2,1-2H3,(H,27,28,29) | PDB
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PubMed
| n/a | n/a | 400 | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institutes for BioMedical Research
Curated by ChEMBL
| Assay Description
Inhibition of TNF-alpha-stimulated expression of VCAM1 in HUVEC cells |
Bioorg Med Chem Lett 16: 108-12 (2005)
Article DOI: 10.1016/j.bmcl.2005.09.035
BindingDB Entry DOI: 10.7270/Q2BR8RQV |
More data for this
Ligand-Target Pair | |
Inhibitor of nuclear factor kappa-B kinase subunit beta
(Homo sapiens (Human)) | BDBM50175693
(4-(4-(benzo[b]thiophen-2-yl)pyrimidin-2-ylamino)-N...)Show SMILES O=C(NCCN1CCCC1)c1ccc(Nc2nccc(n2)-c2cc3ccccc3s2)cc1 Show InChI InChI=1S/C25H25N5OS/c31-24(26-13-16-30-14-3-4-15-30)18-7-9-20(10-8-18)28-25-27-12-11-21(29-25)23-17-19-5-1-2-6-22(19)32-23/h1-2,5-12,17H,3-4,13-16H2,(H,26,31)(H,27,28,29) | PDB
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| n/a | n/a | 400 | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institutes for BioMedical Research
Curated by ChEMBL
| Assay Description
Inhibitory activity against IKK2 |
Bioorg Med Chem Lett 16: 108-12 (2005)
Article DOI: 10.1016/j.bmcl.2005.09.035
BindingDB Entry DOI: 10.7270/Q2BR8RQV |
More data for this
Ligand-Target Pair | |
Inhibitor of nuclear factor kappa-B kinase subunit alpha/Inhibitor of nuclear factor kappa-B kinase subunit beta/NF-kappa-B essential modulator
(Homo sapiens (Human)) | BDBM50175689
((4-(4-(benzo[b]thiophen-2-yl)pyrimidin-2-ylamino)p...)Show SMILES CN(C)C1CCN(CC1)C(=O)c1ccc(Nc2nccc(n2)-c2cc3ccccc3s2)cc1 Show InChI InChI=1S/C26H27N5OS/c1-30(2)21-12-15-31(16-13-21)25(32)18-7-9-20(10-8-18)28-26-27-14-11-22(29-26)24-17-19-5-3-4-6-23(19)33-24/h3-11,14,17,21H,12-13,15-16H2,1-2H3,(H,27,28,29) | PDB
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| n/a | n/a | 400 | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institutes for BioMedical Research
Curated by ChEMBL
| Assay Description
Inhibition of TNF-alpha-stimulated expression of ICAM1 in HUVEC cells |
Bioorg Med Chem Lett 16: 108-12 (2005)
Article DOI: 10.1016/j.bmcl.2005.09.035
BindingDB Entry DOI: 10.7270/Q2BR8RQV |
More data for this
Ligand-Target Pair | |
Inhibitor of nuclear factor kappa-B kinase subunit alpha
(Homo sapiens (Human)) | BDBM50175698
((4-(4-(benzo[b]thiophen-2-yl)pyrimidin-2-ylamino)-...)Show SMILES Clc1cc(Nc2nccc(n2)-c2cc3ccccc3s2)ccc1C(=O)N1CCC(CC1)N1CCCC1 Show InChI InChI=1S/C28H28ClN5OS/c29-23-18-20(7-8-22(23)27(35)34-15-10-21(11-16-34)33-13-3-4-14-33)31-28-30-12-9-24(32-28)26-17-19-5-1-2-6-25(19)36-26/h1-2,5-9,12,17-18,21H,3-4,10-11,13-16H2,(H,30,31,32) | PDB
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| n/a | n/a | 400 | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institutes for BioMedical Research
Curated by ChEMBL
| Assay Description
Inhibitory activity against IKK1 |
Bioorg Med Chem Lett 16: 108-12 (2005)
Article DOI: 10.1016/j.bmcl.2005.09.035
BindingDB Entry DOI: 10.7270/Q2BR8RQV |
More data for this
Ligand-Target Pair | |
Inhibitor of nuclear factor kappa-B kinase subunit alpha/Inhibitor of nuclear factor kappa-B kinase subunit beta/NF-kappa-B essential modulator
(Homo sapiens (Human)) | BDBM50175687
((4-(4-(5-(3-hydroxy-3-methylbutyl)thiophen-2-yl)py...)Show SMILES CC(C)(O)CCc1ccc(s1)-c1ccnc(Nc2ccc(cc2)C(=O)N2CCC(CC2)N2CCCC2)n1 Show InChI InChI=1S/C29H37N5O2S/c1-29(2,36)15-11-24-9-10-26(37-24)25-12-16-30-28(32-25)31-22-7-5-21(6-8-22)27(35)34-19-13-23(14-20-34)33-17-3-4-18-33/h5-10,12,16,23,36H,3-4,11,13-15,17-20H2,1-2H3,(H,30,31,32) | PDB
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PubMed
| n/a | n/a | 450 | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institutes for BioMedical Research
Curated by ChEMBL
| Assay Description
Inhibition of TNF-alpha-stimulated expression of E-selectin in HUVEC cells |
Bioorg Med Chem Lett 16: 108-12 (2005)
Article DOI: 10.1016/j.bmcl.2005.09.035
BindingDB Entry DOI: 10.7270/Q2BR8RQV |
More data for this
Ligand-Target Pair | |
Inhibitor of nuclear factor kappa-B kinase subunit alpha/Inhibitor of nuclear factor kappa-B kinase subunit beta/NF-kappa-B essential modulator
(Homo sapiens (Human)) | BDBM50175688
((4-(4-(benzo[b]thiophen-2-yl)pyrimidin-2-ylamino)p...)Show SMILES O=C(N1CCC(CC1)N1CCCC1)c1ccc(Nc2nccc(n2)-c2cc3ccccc3s2)cc1 Show InChI InChI=1S/C28H29N5OS/c34-27(33-17-12-23(13-18-33)32-15-3-4-16-32)20-7-9-22(10-8-20)30-28-29-14-11-24(31-28)26-19-21-5-1-2-6-25(21)35-26/h1-2,5-11,14,19,23H,3-4,12-13,15-18H2,(H,29,30,31) | PDB
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PubMed
| n/a | n/a | 500 | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institutes for BioMedical Research
Curated by ChEMBL
| Assay Description
Inhibition of TNF-alpha-stimulated expression of E-selectin in HUVEC cells |
Bioorg Med Chem Lett 16: 108-12 (2005)
Article DOI: 10.1016/j.bmcl.2005.09.035
BindingDB Entry DOI: 10.7270/Q2BR8RQV |
More data for this
Ligand-Target Pair | |
Inhibitor of nuclear factor kappa-B kinase subunit alpha/Inhibitor of nuclear factor kappa-B kinase subunit beta/NF-kappa-B essential modulator
(Homo sapiens (Human)) | BDBM50175685
(4-(4-(benzo[b]thiophen-2-yl)pyrimidin-2-ylamino)-N...)Show SMILES CN(C)CCNC(=O)c1ccc(Nc2nccc(n2)-c2cc3ccccc3s2)cc1 Show InChI InChI=1S/C23H23N5OS/c1-28(2)14-13-24-22(29)16-7-9-18(10-8-16)26-23-25-12-11-19(27-23)21-15-17-5-3-4-6-20(17)30-21/h3-12,15H,13-14H2,1-2H3,(H,24,29)(H,25,26,27) | PDB
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| n/a | n/a | 500 | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institutes for BioMedical Research
Curated by ChEMBL
| Assay Description
Inhibition of TNF-alpha-stimulated expression of ICAM1 in HUVEC cells |
Bioorg Med Chem Lett 16: 108-12 (2005)
Article DOI: 10.1016/j.bmcl.2005.09.035
BindingDB Entry DOI: 10.7270/Q2BR8RQV |
More data for this
Ligand-Target Pair | |
Inhibitor of nuclear factor kappa-B kinase subunit alpha/Inhibitor of nuclear factor kappa-B kinase subunit beta/NF-kappa-B essential modulator
(Homo sapiens (Human)) | BDBM50175685
(4-(4-(benzo[b]thiophen-2-yl)pyrimidin-2-ylamino)-N...)Show SMILES CN(C)CCNC(=O)c1ccc(Nc2nccc(n2)-c2cc3ccccc3s2)cc1 Show InChI InChI=1S/C23H23N5OS/c1-28(2)14-13-24-22(29)16-7-9-18(10-8-16)26-23-25-12-11-19(27-23)21-15-17-5-3-4-6-20(17)30-21/h3-12,15H,13-14H2,1-2H3,(H,24,29)(H,25,26,27) | PDB
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| n/a | n/a | 500 | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institutes for BioMedical Research
Curated by ChEMBL
| Assay Description
Inhibition of TNF-alpha-stimulated expression of VCAM1 in HUVEC cells |
Bioorg Med Chem Lett 16: 108-12 (2005)
Article DOI: 10.1016/j.bmcl.2005.09.035
BindingDB Entry DOI: 10.7270/Q2BR8RQV |
More data for this
Ligand-Target Pair | |
Inhibitor of nuclear factor kappa-B kinase subunit alpha/Inhibitor of nuclear factor kappa-B kinase subunit beta/NF-kappa-B essential modulator
(Homo sapiens (Human)) | BDBM50175695
((4-(4-(5-(3-methoxypropyl)thiophen-2-yl)pyrimidin-...)Show SMILES COCCCc1ccc(s1)-c1ccnc(Nc2ccc(cc2)C(=O)N2CCC(CC2)N2CCCC2)n1 Show InChI InChI=1S/C28H35N5O2S/c1-35-20-4-5-24-10-11-26(36-24)25-12-15-29-28(31-25)30-22-8-6-21(7-9-22)27(34)33-18-13-23(14-19-33)32-16-2-3-17-32/h6-12,15,23H,2-5,13-14,16-20H2,1H3,(H,29,30,31) | PDB
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| n/a | n/a | 500 | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institutes for BioMedical Research
Curated by ChEMBL
| Assay Description
Inhibition of TNF-alpha-stimulated expression of VCAM1 in HUVEC cells |
Bioorg Med Chem Lett 16: 108-12 (2005)
Article DOI: 10.1016/j.bmcl.2005.09.035
BindingDB Entry DOI: 10.7270/Q2BR8RQV |
More data for this
Ligand-Target Pair | |
Inhibitor of nuclear factor kappa-B kinase subunit alpha/Inhibitor of nuclear factor kappa-B kinase subunit beta/NF-kappa-B essential modulator
(Homo sapiens (Human)) | BDBM50175685
(4-(4-(benzo[b]thiophen-2-yl)pyrimidin-2-ylamino)-N...)Show SMILES CN(C)CCNC(=O)c1ccc(Nc2nccc(n2)-c2cc3ccccc3s2)cc1 Show InChI InChI=1S/C23H23N5OS/c1-28(2)14-13-24-22(29)16-7-9-18(10-8-16)26-23-25-12-11-19(27-23)21-15-17-5-3-4-6-20(17)30-21/h3-12,15H,13-14H2,1-2H3,(H,24,29)(H,25,26,27) | PDB
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| n/a | n/a | 500 | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institutes for BioMedical Research
Curated by ChEMBL
| Assay Description
Inhibition of TNF-alpha-stimulated expression of E-selectin in HUVEC cells |
Bioorg Med Chem Lett 16: 108-12 (2005)
Article DOI: 10.1016/j.bmcl.2005.09.035
BindingDB Entry DOI: 10.7270/Q2BR8RQV |
More data for this
Ligand-Target Pair | |
Inhibitor of nuclear factor kappa-B kinase subunit alpha
(Homo sapiens (Human)) | BDBM50175697
((4-(4-(5-(3-amino-3-methylbut-1-ynyl)thiophen-2-yl...)Show SMILES CC(C)(N)C#Cc1ccc(s1)-c1ccnc(Nc2ccc(cc2)C(=O)N2CCC(CC2)N2CCCC2)n1 Show InChI InChI=1S/C29H34N6OS/c1-29(2,30)15-11-24-9-10-26(37-24)25-12-16-31-28(33-25)32-22-7-5-21(6-8-22)27(36)35-19-13-23(14-20-35)34-17-3-4-18-34/h5-10,12,16,23H,3-4,13-14,17-20,30H2,1-2H3,(H,31,32,33) | PDB
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| n/a | n/a | 500 | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institutes for BioMedical Research
Curated by ChEMBL
| Assay Description
Inhibitory activity against IKK1 |
Bioorg Med Chem Lett 16: 108-12 (2005)
Article DOI: 10.1016/j.bmcl.2005.09.035
BindingDB Entry DOI: 10.7270/Q2BR8RQV |
More data for this
Ligand-Target Pair | |
Inhibitor of nuclear factor kappa-B kinase subunit alpha/Inhibitor of nuclear factor kappa-B kinase subunit beta/NF-kappa-B essential modulator
(Homo sapiens (Human)) | BDBM50175693
(4-(4-(benzo[b]thiophen-2-yl)pyrimidin-2-ylamino)-N...)Show SMILES O=C(NCCN1CCCC1)c1ccc(Nc2nccc(n2)-c2cc3ccccc3s2)cc1 Show InChI InChI=1S/C25H25N5OS/c31-24(26-13-16-30-14-3-4-15-30)18-7-9-20(10-8-18)28-25-27-12-11-21(29-25)23-17-19-5-1-2-6-22(19)32-23/h1-2,5-12,17H,3-4,13-16H2,(H,26,31)(H,27,28,29) | PDB
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| n/a | n/a | 500 | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institutes for BioMedical Research
Curated by ChEMBL
| Assay Description
Inhibitory activity against IKK complex isolated from HeLa cells |
Bioorg Med Chem Lett 16: 108-12 (2005)
Article DOI: 10.1016/j.bmcl.2005.09.035
BindingDB Entry DOI: 10.7270/Q2BR8RQV |
More data for this
Ligand-Target Pair | |
Inhibitor of nuclear factor kappa-B kinase subunit alpha/Inhibitor of nuclear factor kappa-B kinase subunit beta/NF-kappa-B essential modulator
(Homo sapiens (Human)) | BDBM50175687
((4-(4-(5-(3-hydroxy-3-methylbutyl)thiophen-2-yl)py...)Show SMILES CC(C)(O)CCc1ccc(s1)-c1ccnc(Nc2ccc(cc2)C(=O)N2CCC(CC2)N2CCCC2)n1 Show InChI InChI=1S/C29H37N5O2S/c1-29(2,36)15-11-24-9-10-26(37-24)25-12-16-30-28(32-25)31-22-7-5-21(6-8-22)27(35)34-19-13-23(14-20-34)33-17-3-4-18-33/h5-10,12,16,23,36H,3-4,11,13-15,17-20H2,1-2H3,(H,30,31,32) | PDB
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| n/a | n/a | 500 | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institutes for BioMedical Research
Curated by ChEMBL
| Assay Description
Inhibition of TNF-alpha-stimulated expression of ICAM1 in HUVEC cells |
Bioorg Med Chem Lett 16: 108-12 (2005)
Article DOI: 10.1016/j.bmcl.2005.09.035
BindingDB Entry DOI: 10.7270/Q2BR8RQV |
More data for this
Ligand-Target Pair | |
Inhibitor of nuclear factor kappa-B kinase subunit alpha
(Homo sapiens (Human)) | BDBM50175686
((4-(4-(5-(4-hydroxybutyl)thiophen-2-yl)pyrimidin-2...)Show SMILES OCCCCc1ccc(s1)-c1ccnc(Nc2ccc(cc2)C(=O)N2CCC(CC2)N2CCCC2)n1 Show InChI InChI=1S/C28H35N5O2S/c34-20-4-1-5-24-10-11-26(36-24)25-12-15-29-28(31-25)30-22-8-6-21(7-9-22)27(35)33-18-13-23(14-19-33)32-16-2-3-17-32/h6-12,15,23,34H,1-5,13-14,16-20H2,(H,29,30,31) | PDB
Reactome pathway
KEGG
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antibodypedia
GoogleScholar
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 500 | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institutes for BioMedical Research
Curated by ChEMBL
| Assay Description
Inhibitory activity against IKK1 |
Bioorg Med Chem Lett 16: 108-12 (2005)
Article DOI: 10.1016/j.bmcl.2005.09.035
BindingDB Entry DOI: 10.7270/Q2BR8RQV |
More data for this
Ligand-Target Pair | |
Inhibitor of nuclear factor kappa-B kinase subunit beta
(Homo sapiens (Human)) | BDBM50175692
(CHEMBL370166 | N-(2-aminoethyl)-4-(4-(benzo[b]thio...)Show SMILES NCCNC(=O)c1ccc(Nc2nccc(n2)-c2cc3ccccc3s2)cc1 Show InChI InChI=1S/C21H19N5OS/c22-10-12-23-20(27)14-5-7-16(8-6-14)25-21-24-11-9-17(26-21)19-13-15-3-1-2-4-18(15)28-19/h1-9,11,13H,10,12,22H2,(H,23,27)(H,24,25,26) | PDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 600 | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institutes for BioMedical Research
Curated by ChEMBL
| Assay Description
Inhibitory activity against IKK2 |
Bioorg Med Chem Lett 16: 108-12 (2005)
Article DOI: 10.1016/j.bmcl.2005.09.035
BindingDB Entry DOI: 10.7270/Q2BR8RQV |
More data for this
Ligand-Target Pair | |
Inhibitor of nuclear factor kappa-B kinase subunit beta
(Homo sapiens (Human)) | BDBM50175696
(4-(4-(benzo[b]thiophen-2-yl)pyrimidin-2-ylamino)be...)Show InChI InChI=1S/C19H13N3O2S/c23-18(24)12-5-7-14(8-6-12)21-19-20-10-9-15(22-19)17-11-13-3-1-2-4-16(13)25-17/h1-11H,(H,23,24)(H,20,21,22) | PDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 600 | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institutes for BioMedical Research
Curated by ChEMBL
| Assay Description
Inhibitory activity against IKK2 |
Bioorg Med Chem Lett 16: 108-12 (2005)
Article DOI: 10.1016/j.bmcl.2005.09.035
BindingDB Entry DOI: 10.7270/Q2BR8RQV |
More data for this
Ligand-Target Pair | |
Inhibitor of nuclear factor kappa-B kinase subunit alpha/Inhibitor of nuclear factor kappa-B kinase subunit beta/NF-kappa-B essential modulator
(Homo sapiens (Human)) | BDBM50175687
((4-(4-(5-(3-hydroxy-3-methylbutyl)thiophen-2-yl)py...)Show SMILES CC(C)(O)CCc1ccc(s1)-c1ccnc(Nc2ccc(cc2)C(=O)N2CCC(CC2)N2CCCC2)n1 Show InChI InChI=1S/C29H37N5O2S/c1-29(2,36)15-11-24-9-10-26(37-24)25-12-16-30-28(32-25)31-22-7-5-21(6-8-22)27(35)34-19-13-23(14-20-34)33-17-3-4-18-33/h5-10,12,16,23,36H,3-4,11,13-15,17-20H2,1-2H3,(H,30,31,32) | PDB
KEGG
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antibodypedia
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PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 600 | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institutes for BioMedical Research
Curated by ChEMBL
| Assay Description
Inhibition of TNF-alpha-stimulated expression of VCAM1 in HUVEC cells |
Bioorg Med Chem Lett 16: 108-12 (2005)
Article DOI: 10.1016/j.bmcl.2005.09.035
BindingDB Entry DOI: 10.7270/Q2BR8RQV |
More data for this
Ligand-Target Pair | |
Inhibitor of nuclear factor kappa-B kinase subunit alpha/Inhibitor of nuclear factor kappa-B kinase subunit beta/NF-kappa-B essential modulator
(Homo sapiens (Human)) | BDBM50175695
((4-(4-(5-(3-methoxypropyl)thiophen-2-yl)pyrimidin-...)Show SMILES COCCCc1ccc(s1)-c1ccnc(Nc2ccc(cc2)C(=O)N2CCC(CC2)N2CCCC2)n1 Show InChI InChI=1S/C28H35N5O2S/c1-35-20-4-5-24-10-11-26(36-24)25-12-15-29-28(31-25)30-22-8-6-21(7-9-22)27(34)33-18-13-23(14-19-33)32-16-2-3-17-32/h6-12,15,23H,2-5,13-14,16-20H2,1H3,(H,29,30,31) | PDB
KEGG
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antibodypedia
antibodypedia
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 600 | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institutes for BioMedical Research
Curated by ChEMBL
| Assay Description
Inhibition of TNF-alpha-stimulated expression of ICAM1 in HUVEC cells |
Bioorg Med Chem Lett 16: 108-12 (2005)
Article DOI: 10.1016/j.bmcl.2005.09.035
BindingDB Entry DOI: 10.7270/Q2BR8RQV |
More data for this
Ligand-Target Pair | |
Inhibitor of nuclear factor kappa-B kinase subunit alpha
(Homo sapiens (Human)) | BDBM50175687
((4-(4-(5-(3-hydroxy-3-methylbutyl)thiophen-2-yl)py...)Show SMILES CC(C)(O)CCc1ccc(s1)-c1ccnc(Nc2ccc(cc2)C(=O)N2CCC(CC2)N2CCCC2)n1 Show InChI InChI=1S/C29H37N5O2S/c1-29(2,36)15-11-24-9-10-26(37-24)25-12-16-30-28(32-25)31-22-7-5-21(6-8-22)27(35)34-19-13-23(14-20-34)33-17-3-4-18-33/h5-10,12,16,23,36H,3-4,11,13-15,17-20H2,1-2H3,(H,30,31,32) | PDB
Reactome pathway
KEGG
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 700 | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institutes for BioMedical Research
Curated by ChEMBL
| Assay Description
Inhibitory activity against IKK1 |
Bioorg Med Chem Lett 16: 108-12 (2005)
Article DOI: 10.1016/j.bmcl.2005.09.035
BindingDB Entry DOI: 10.7270/Q2BR8RQV |
More data for this
Ligand-Target Pair | |
Inhibitor of nuclear factor kappa-B kinase subunit alpha/Inhibitor of nuclear factor kappa-B kinase subunit beta/NF-kappa-B essential modulator
(Homo sapiens (Human)) | BDBM50175699
(CHEMBL372160 | N-(2-methyl-4-(5-(2-(4-(4-(pyrrolid...)Show SMILES CC(=O)NC(C)(C)CCc1ccc(s1)-c1ccnc(Nc2ccc(cc2)C(=O)N2CCC(CC2)N2CCCC2)n1 Show InChI InChI=1S/C31H40N6O2S/c1-22(38)35-31(2,3)16-12-26-10-11-28(40-26)27-13-17-32-30(34-27)33-24-8-6-23(7-9-24)29(39)37-20-14-25(15-21-37)36-18-4-5-19-36/h6-11,13,17,25H,4-5,12,14-16,18-21H2,1-3H3,(H,35,38)(H,32,33,34) | PDB
KEGG
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antibodypedia
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PC cid
PC sid
UniChem
Similars
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PubMed
| n/a | n/a | 800 | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institutes for BioMedical Research
Curated by ChEMBL
| Assay Description
Inhibitory activity against IKK complex isolated from HeLa cells |
Bioorg Med Chem Lett 16: 108-12 (2005)
Article DOI: 10.1016/j.bmcl.2005.09.035
BindingDB Entry DOI: 10.7270/Q2BR8RQV |
More data for this
Ligand-Target Pair | |
Inhibitor of nuclear factor kappa-B kinase subunit beta
(Homo sapiens (Human)) | BDBM50175694
((4-(4-(benzo[b]thiophen-2-yl)pyrimidin-2-ylamino)p...)Show SMILES O=C(N1CCCC1)c1ccc(Nc2nccc(n2)-c2cc3ccccc3s2)cc1 Show InChI InChI=1S/C23H20N4OS/c28-22(27-13-3-4-14-27)16-7-9-18(10-8-16)25-23-24-12-11-19(26-23)21-15-17-5-1-2-6-20(17)29-21/h1-2,5-12,15H,3-4,13-14H2,(H,24,25,26) | PDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
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antibodypedia
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AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 900 | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institutes for BioMedical Research
Curated by ChEMBL
| Assay Description
Inhibitory activity against IKK2 |
Bioorg Med Chem Lett 16: 108-12 (2005)
Article DOI: 10.1016/j.bmcl.2005.09.035
BindingDB Entry DOI: 10.7270/Q2BR8RQV |
More data for this
Ligand-Target Pair | |
Inhibitor of nuclear factor kappa-B kinase subunit alpha/Inhibitor of nuclear factor kappa-B kinase subunit beta/NF-kappa-B essential modulator
(Homo sapiens (Human)) | BDBM50175688
((4-(4-(benzo[b]thiophen-2-yl)pyrimidin-2-ylamino)p...)Show SMILES O=C(N1CCC(CC1)N1CCCC1)c1ccc(Nc2nccc(n2)-c2cc3ccccc3s2)cc1 Show InChI InChI=1S/C28H29N5OS/c34-27(33-17-12-23(13-18-33)32-15-3-4-16-32)20-7-9-22(10-8-20)30-28-29-14-11-24(31-28)26-19-21-5-1-2-6-25(21)35-26/h1-2,5-11,14,19,23H,3-4,12-13,15-18H2,(H,29,30,31) | PDB
KEGG
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CHEMBL
MCE
PC cid
PC sid
PDB
UniChem
Similars
| Article
PubMed
| n/a | n/a | 1.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institutes for BioMedical Research
Curated by ChEMBL
| Assay Description
Inhibition of TNF-alpha-stimulated IkappaBalpha degradation |
Bioorg Med Chem Lett 16: 108-12 (2005)
Article DOI: 10.1016/j.bmcl.2005.09.035
BindingDB Entry DOI: 10.7270/Q2BR8RQV |
More data for this
Ligand-Target Pair | |
Inhibitor of nuclear factor kappa-B kinase subunit beta
(Homo sapiens (Human)) | BDBM50175702
(3-(4-(benzo[b]thiophen-2-yl)pyrimidin-2-ylamino)be...)Show InChI InChI=1S/C19H13N3O2S/c23-18(24)13-5-3-6-14(10-13)21-19-20-9-8-15(22-19)17-11-12-4-1-2-7-16(12)25-17/h1-11H,(H,23,24)(H,20,21,22) | PDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
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DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 1.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institutes for BioMedical Research
Curated by ChEMBL
| Assay Description
Inhibitory activity against IKK2 |
Bioorg Med Chem Lett 16: 108-12 (2005)
Article DOI: 10.1016/j.bmcl.2005.09.035
BindingDB Entry DOI: 10.7270/Q2BR8RQV |
More data for this
Ligand-Target Pair | |
Inhibitor of nuclear factor kappa-B kinase subunit alpha
(Homo sapiens (Human)) | BDBM50175695
((4-(4-(5-(3-methoxypropyl)thiophen-2-yl)pyrimidin-...)Show SMILES COCCCc1ccc(s1)-c1ccnc(Nc2ccc(cc2)C(=O)N2CCC(CC2)N2CCCC2)n1 Show InChI InChI=1S/C28H35N5O2S/c1-35-20-4-5-24-10-11-26(36-24)25-12-15-29-28(31-25)30-22-8-6-21(7-9-22)27(34)33-18-13-23(14-19-33)32-16-2-3-17-32/h6-12,15,23H,2-5,13-14,16-20H2,1H3,(H,29,30,31) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
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antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 1.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institutes for BioMedical Research
Curated by ChEMBL
| Assay Description
Inhibitory activity against IKK1 |
Bioorg Med Chem Lett 16: 108-12 (2005)
Article DOI: 10.1016/j.bmcl.2005.09.035
BindingDB Entry DOI: 10.7270/Q2BR8RQV |
More data for this
Ligand-Target Pair | |
Inhibitor of nuclear factor kappa-B kinase subunit alpha/Inhibitor of nuclear factor kappa-B kinase subunit beta/NF-kappa-B essential modulator
(Homo sapiens (Human)) | BDBM50175695
((4-(4-(5-(3-methoxypropyl)thiophen-2-yl)pyrimidin-...)Show SMILES COCCCc1ccc(s1)-c1ccnc(Nc2ccc(cc2)C(=O)N2CCC(CC2)N2CCCC2)n1 Show InChI InChI=1S/C28H35N5O2S/c1-35-20-4-5-24-10-11-26(36-24)25-12-15-29-28(31-25)30-22-8-6-21(7-9-22)27(34)33-18-13-23(14-19-33)32-16-2-3-17-32/h6-12,15,23H,2-5,13-14,16-20H2,1H3,(H,29,30,31) | PDB
KEGG
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antibodypedia
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 1.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institutes for BioMedical Research
Curated by ChEMBL
| Assay Description
Inhibition of TNF-alpha-stimulated IkappaBalpha degradation |
Bioorg Med Chem Lett 16: 108-12 (2005)
Article DOI: 10.1016/j.bmcl.2005.09.035
BindingDB Entry DOI: 10.7270/Q2BR8RQV |
More data for this
Ligand-Target Pair | |
Inhibitor of nuclear factor kappa-B kinase subunit alpha
(Homo sapiens (Human)) | BDBM50175693
(4-(4-(benzo[b]thiophen-2-yl)pyrimidin-2-ylamino)-N...)Show SMILES O=C(NCCN1CCCC1)c1ccc(Nc2nccc(n2)-c2cc3ccccc3s2)cc1 Show InChI InChI=1S/C25H25N5OS/c31-24(26-13-16-30-14-3-4-15-30)18-7-9-20(10-8-18)28-25-27-12-11-21(29-25)23-17-19-5-1-2-6-22(19)32-23/h1-2,5-12,17H,3-4,13-16H2,(H,26,31)(H,27,28,29) | PDB
Reactome pathway
KEGG
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AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 1.20E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institutes for BioMedical Research
Curated by ChEMBL
| Assay Description
Inhibitory activity against IKK1 |
Bioorg Med Chem Lett 16: 108-12 (2005)
Article DOI: 10.1016/j.bmcl.2005.09.035
BindingDB Entry DOI: 10.7270/Q2BR8RQV |
More data for this
Ligand-Target Pair | |
Inhibitor of nuclear factor kappa-B kinase subunit alpha
(Homo sapiens (Human)) | BDBM50175685
(4-(4-(benzo[b]thiophen-2-yl)pyrimidin-2-ylamino)-N...)Show SMILES CN(C)CCNC(=O)c1ccc(Nc2nccc(n2)-c2cc3ccccc3s2)cc1 Show InChI InChI=1S/C23H23N5OS/c1-28(2)14-13-24-22(29)16-7-9-18(10-8-16)26-23-25-12-11-19(27-23)21-15-17-5-3-4-6-20(17)30-21/h3-12,15H,13-14H2,1-2H3,(H,24,29)(H,25,26,27) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
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antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 1.20E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institutes for BioMedical Research
Curated by ChEMBL
| Assay Description
Inhibitory activity against IKK1 |
Bioorg Med Chem Lett 16: 108-12 (2005)
Article DOI: 10.1016/j.bmcl.2005.09.035
BindingDB Entry DOI: 10.7270/Q2BR8RQV |
More data for this
Ligand-Target Pair | |
Inhibitor of nuclear factor kappa-B kinase subunit alpha/Inhibitor of nuclear factor kappa-B kinase subunit beta/NF-kappa-B essential modulator
(Homo sapiens (Human)) | BDBM50175686
((4-(4-(5-(4-hydroxybutyl)thiophen-2-yl)pyrimidin-2...)Show SMILES OCCCCc1ccc(s1)-c1ccnc(Nc2ccc(cc2)C(=O)N2CCC(CC2)N2CCCC2)n1 Show InChI InChI=1S/C28H35N5O2S/c34-20-4-1-5-24-10-11-26(36-24)25-12-15-29-28(31-25)30-22-8-6-21(7-9-22)27(35)33-18-13-23(14-19-33)32-16-2-3-17-32/h6-12,15,23,34H,1-5,13-14,16-20H2,(H,29,30,31) | PDB
KEGG
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antibodypedia
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AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 2.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institutes for BioMedical Research
Curated by ChEMBL
| Assay Description
Inhibition of TNF-alpha-stimulated IkappaBalpha degradation |
Bioorg Med Chem Lett 16: 108-12 (2005)
Article DOI: 10.1016/j.bmcl.2005.09.035
BindingDB Entry DOI: 10.7270/Q2BR8RQV |
More data for this
Ligand-Target Pair | |
Inhibitor of nuclear factor kappa-B kinase subunit alpha/Inhibitor of nuclear factor kappa-B kinase subunit beta/NF-kappa-B essential modulator
(Homo sapiens (Human)) | BDBM50175694
((4-(4-(benzo[b]thiophen-2-yl)pyrimidin-2-ylamino)p...)Show SMILES O=C(N1CCCC1)c1ccc(Nc2nccc(n2)-c2cc3ccccc3s2)cc1 Show InChI InChI=1S/C23H20N4OS/c28-22(27-13-3-4-14-27)16-7-9-18(10-8-16)25-23-24-12-11-19(26-23)21-15-17-5-1-2-6-20(17)29-21/h1-2,5-12,15H,3-4,13-14H2,(H,24,25,26) | PDB
KEGG
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antibodypedia
antibodypedia
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AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 2.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institutes for BioMedical Research
Curated by ChEMBL
| Assay Description
Inhibition of TNF-alpha-stimulated expression of ICAM1 in HUVEC cells |
Bioorg Med Chem Lett 16: 108-12 (2005)
Article DOI: 10.1016/j.bmcl.2005.09.035
BindingDB Entry DOI: 10.7270/Q2BR8RQV |
More data for this
Ligand-Target Pair | |
Inhibitor of nuclear factor kappa-B kinase subunit alpha/Inhibitor of nuclear factor kappa-B kinase subunit beta/NF-kappa-B essential modulator
(Homo sapiens (Human)) | BDBM50175689
((4-(4-(benzo[b]thiophen-2-yl)pyrimidin-2-ylamino)p...)Show SMILES CN(C)C1CCN(CC1)C(=O)c1ccc(Nc2nccc(n2)-c2cc3ccccc3s2)cc1 Show InChI InChI=1S/C26H27N5OS/c1-30(2)21-12-15-31(16-13-21)25(32)18-7-9-20(10-8-18)28-26-27-14-11-22(29-26)24-17-19-5-3-4-6-23(19)33-24/h3-11,14,17,21H,12-13,15-16H2,1-2H3,(H,27,28,29) | PDB
KEGG
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antibodypedia
antibodypedia
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AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 2.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institutes for BioMedical Research
Curated by ChEMBL
| Assay Description
Inhibition of TNF-alpha-stimulated IkappaBalpha degradation |
Bioorg Med Chem Lett 16: 108-12 (2005)
Article DOI: 10.1016/j.bmcl.2005.09.035
BindingDB Entry DOI: 10.7270/Q2BR8RQV |
More data for this
Ligand-Target Pair | |
Inhibitor of nuclear factor kappa-B kinase subunit alpha/Inhibitor of nuclear factor kappa-B kinase subunit beta/NF-kappa-B essential modulator
(Homo sapiens (Human)) | BDBM50175687
((4-(4-(5-(3-hydroxy-3-methylbutyl)thiophen-2-yl)py...)Show SMILES CC(C)(O)CCc1ccc(s1)-c1ccnc(Nc2ccc(cc2)C(=O)N2CCC(CC2)N2CCCC2)n1 Show InChI InChI=1S/C29H37N5O2S/c1-29(2,36)15-11-24-9-10-26(37-24)25-12-16-30-28(32-25)31-22-7-5-21(6-8-22)27(35)34-19-13-23(14-20-34)33-17-3-4-18-33/h5-10,12,16,23,36H,3-4,11,13-15,17-20H2,1-2H3,(H,30,31,32) | PDB
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| n/a | n/a | 2.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institutes for BioMedical Research
Curated by ChEMBL
| Assay Description
Inhibition of TNF-alpha-stimulated IkappaBalpha degradation |
Bioorg Med Chem Lett 16: 108-12 (2005)
Article DOI: 10.1016/j.bmcl.2005.09.035
BindingDB Entry DOI: 10.7270/Q2BR8RQV |
More data for this
Ligand-Target Pair | |
Inhibitor of nuclear factor kappa-B kinase subunit alpha/Inhibitor of nuclear factor kappa-B kinase subunit beta/NF-kappa-B essential modulator
(Homo sapiens (Human)) | BDBM50175694
((4-(4-(benzo[b]thiophen-2-yl)pyrimidin-2-ylamino)p...)Show SMILES O=C(N1CCCC1)c1ccc(Nc2nccc(n2)-c2cc3ccccc3s2)cc1 Show InChI InChI=1S/C23H20N4OS/c28-22(27-13-3-4-14-27)16-7-9-18(10-8-16)25-23-24-12-11-19(26-23)21-15-17-5-1-2-6-20(17)29-21/h1-2,5-12,15H,3-4,13-14H2,(H,24,25,26) | PDB
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| n/a | n/a | 2.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institutes for BioMedical Research
Curated by ChEMBL
| Assay Description
Inhibition of TNF-alpha-stimulated expression of E-selectin in HUVEC cells |
Bioorg Med Chem Lett 16: 108-12 (2005)
Article DOI: 10.1016/j.bmcl.2005.09.035
BindingDB Entry DOI: 10.7270/Q2BR8RQV |
More data for this
Ligand-Target Pair | |
Inhibitor of nuclear factor kappa-B kinase subunit alpha/Inhibitor of nuclear factor kappa-B kinase subunit beta/NF-kappa-B essential modulator
(Homo sapiens (Human)) | BDBM50175694
((4-(4-(benzo[b]thiophen-2-yl)pyrimidin-2-ylamino)p...)Show SMILES O=C(N1CCCC1)c1ccc(Nc2nccc(n2)-c2cc3ccccc3s2)cc1 Show InChI InChI=1S/C23H20N4OS/c28-22(27-13-3-4-14-27)16-7-9-18(10-8-16)25-23-24-12-11-19(26-23)21-15-17-5-1-2-6-20(17)29-21/h1-2,5-12,15H,3-4,13-14H2,(H,24,25,26) | PDB
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| n/a | n/a | 2.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institutes for BioMedical Research
Curated by ChEMBL
| Assay Description
Inhibition of TNF-alpha-stimulated expression of VCAM1 in HUVEC cells |
Bioorg Med Chem Lett 16: 108-12 (2005)
Article DOI: 10.1016/j.bmcl.2005.09.035
BindingDB Entry DOI: 10.7270/Q2BR8RQV |
More data for this
Ligand-Target Pair | |
Inhibitor of nuclear factor kappa-B kinase subunit beta
(Homo sapiens (Human)) | BDBM50175703
(2-(4-(4-(benzo[b]thiophen-2-yl)pyrimidin-2-ylamino...)Show InChI InChI=1S/C20H15N3O2S/c24-19(25)11-13-5-7-15(8-6-13)22-20-21-10-9-16(23-20)18-12-14-3-1-2-4-17(14)26-18/h1-10,12H,11H2,(H,24,25)(H,21,22,23) | PDB
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| n/a | n/a | 2.20E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institutes for BioMedical Research
Curated by ChEMBL
| Assay Description
Inhibitory activity against IKK2 |
Bioorg Med Chem Lett 16: 108-12 (2005)
Article DOI: 10.1016/j.bmcl.2005.09.035
BindingDB Entry DOI: 10.7270/Q2BR8RQV |
More data for this
Ligand-Target Pair | |
Inhibitor of nuclear factor kappa-B kinase subunit alpha
(Homo sapiens (Human)) | BDBM50175692
(CHEMBL370166 | N-(2-aminoethyl)-4-(4-(benzo[b]thio...)Show SMILES NCCNC(=O)c1ccc(Nc2nccc(n2)-c2cc3ccccc3s2)cc1 Show InChI InChI=1S/C21H19N5OS/c22-10-12-23-20(27)14-5-7-16(8-6-14)25-21-24-11-9-17(26-21)19-13-15-3-1-2-4-18(15)28-19/h1-9,11,13H,10,12,22H2,(H,23,27)(H,24,25,26) | PDB
Reactome pathway
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| n/a | n/a | 3.70E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institutes for BioMedical Research
Curated by ChEMBL
| Assay Description
Inhibitory activity against IKK1 |
Bioorg Med Chem Lett 16: 108-12 (2005)
Article DOI: 10.1016/j.bmcl.2005.09.035
BindingDB Entry DOI: 10.7270/Q2BR8RQV |
More data for this
Ligand-Target Pair | |
Inhibitor of nuclear factor kappa-B kinase subunit alpha
(Homo sapiens (Human)) | BDBM50175694
((4-(4-(benzo[b]thiophen-2-yl)pyrimidin-2-ylamino)p...)Show SMILES O=C(N1CCCC1)c1ccc(Nc2nccc(n2)-c2cc3ccccc3s2)cc1 Show InChI InChI=1S/C23H20N4OS/c28-22(27-13-3-4-14-27)16-7-9-18(10-8-16)25-23-24-12-11-19(26-23)21-15-17-5-1-2-6-20(17)29-21/h1-2,5-12,15H,3-4,13-14H2,(H,24,25,26) | PDB
Reactome pathway
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PC sid
UniChem
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| n/a | n/a | 3.80E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institutes for BioMedical Research
Curated by ChEMBL
| Assay Description
Inhibitory activity against IKK1 |
Bioorg Med Chem Lett 16: 108-12 (2005)
Article DOI: 10.1016/j.bmcl.2005.09.035
BindingDB Entry DOI: 10.7270/Q2BR8RQV |
More data for this
Ligand-Target Pair | |
Inhibitor of nuclear factor kappa-B kinase subunit alpha/Inhibitor of nuclear factor kappa-B kinase subunit beta/NF-kappa-B essential modulator
(Homo sapiens (Human)) | BDBM50175692
(CHEMBL370166 | N-(2-aminoethyl)-4-(4-(benzo[b]thio...)Show SMILES NCCNC(=O)c1ccc(Nc2nccc(n2)-c2cc3ccccc3s2)cc1 Show InChI InChI=1S/C21H19N5OS/c22-10-12-23-20(27)14-5-7-16(8-6-14)25-21-24-11-9-17(26-21)19-13-15-3-1-2-4-18(15)28-19/h1-9,11,13H,10,12,22H2,(H,23,27)(H,24,25,26) | PDB
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| n/a | n/a | 4.40E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institutes for BioMedical Research
Curated by ChEMBL
| Assay Description
Inhibitory activity against IKK complex isolated from HeLa cells |
Bioorg Med Chem Lett 16: 108-12 (2005)
Article DOI: 10.1016/j.bmcl.2005.09.035
BindingDB Entry DOI: 10.7270/Q2BR8RQV |
More data for this
Ligand-Target Pair | |
Inhibitor of nuclear factor kappa-B kinase subunit alpha
(Homo sapiens (Human)) | BDBM50175696
(4-(4-(benzo[b]thiophen-2-yl)pyrimidin-2-ylamino)be...)Show InChI InChI=1S/C19H13N3O2S/c23-18(24)12-5-7-14(8-6-12)21-19-20-10-9-15(22-19)17-11-13-3-1-2-4-16(13)25-17/h1-11H,(H,23,24)(H,20,21,22) | PDB
Reactome pathway
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PC sid
UniChem
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| n/a | n/a | 5.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institutes for BioMedical Research
Curated by ChEMBL
| Assay Description
Inhibitory activity against IKK1 |
Bioorg Med Chem Lett 16: 108-12 (2005)
Article DOI: 10.1016/j.bmcl.2005.09.035
BindingDB Entry DOI: 10.7270/Q2BR8RQV |
More data for this
Ligand-Target Pair | |
Inhibitor of nuclear factor kappa-B kinase subunit alpha/Inhibitor of nuclear factor kappa-B kinase subunit beta/NF-kappa-B essential modulator
(Homo sapiens (Human)) | BDBM50175685
(4-(4-(benzo[b]thiophen-2-yl)pyrimidin-2-ylamino)-N...)Show SMILES CN(C)CCNC(=O)c1ccc(Nc2nccc(n2)-c2cc3ccccc3s2)cc1 Show InChI InChI=1S/C23H23N5OS/c1-28(2)14-13-24-22(29)16-7-9-18(10-8-16)26-23-25-12-11-19(27-23)21-15-17-5-3-4-6-20(17)30-21/h3-12,15H,13-14H2,1-2H3,(H,24,29)(H,25,26,27) | PDB
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| n/a | n/a | 5.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institutes for BioMedical Research
Curated by ChEMBL
| Assay Description
Inhibition of TNF-alpha-stimulated IkappaBalpha degradation |
Bioorg Med Chem Lett 16: 108-12 (2005)
Article DOI: 10.1016/j.bmcl.2005.09.035
BindingDB Entry DOI: 10.7270/Q2BR8RQV |
More data for this
Ligand-Target Pair | |
Inhibitor of nuclear factor kappa-B kinase subunit alpha/Inhibitor of nuclear factor kappa-B kinase subunit beta/NF-kappa-B essential modulator
(Homo sapiens (Human)) | BDBM50175694
((4-(4-(benzo[b]thiophen-2-yl)pyrimidin-2-ylamino)p...)Show SMILES O=C(N1CCCC1)c1ccc(Nc2nccc(n2)-c2cc3ccccc3s2)cc1 Show InChI InChI=1S/C23H20N4OS/c28-22(27-13-3-4-14-27)16-7-9-18(10-8-16)25-23-24-12-11-19(26-23)21-15-17-5-1-2-6-20(17)29-21/h1-2,5-12,15H,3-4,13-14H2,(H,24,25,26) | PDB
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| n/a | n/a | 8.50E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institutes for BioMedical Research
Curated by ChEMBL
| Assay Description
Inhibitory activity against IKK complex isolated from HeLa cells |
Bioorg Med Chem Lett 16: 108-12 (2005)
Article DOI: 10.1016/j.bmcl.2005.09.035
BindingDB Entry DOI: 10.7270/Q2BR8RQV |
More data for this
Ligand-Target Pair | |
Inhibitor of nuclear factor kappa-B kinase subunit alpha/Inhibitor of nuclear factor kappa-B kinase subunit beta/NF-kappa-B essential modulator
(Homo sapiens (Human)) | BDBM50175696
(4-(4-(benzo[b]thiophen-2-yl)pyrimidin-2-ylamino)be...)Show InChI InChI=1S/C19H13N3O2S/c23-18(24)12-5-7-14(8-6-12)21-19-20-10-9-15(22-19)17-11-13-3-1-2-4-16(13)25-17/h1-11H,(H,23,24)(H,20,21,22) | PDB
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PC sid
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| n/a | n/a | 1.80E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institutes for BioMedical Research
Curated by ChEMBL
| Assay Description
Inhibitory activity against IKK complex isolated from HeLa cells |
Bioorg Med Chem Lett 16: 108-12 (2005)
Article DOI: 10.1016/j.bmcl.2005.09.035
BindingDB Entry DOI: 10.7270/Q2BR8RQV |
More data for this
Ligand-Target Pair | |
Inhibitor of nuclear factor kappa-B kinase subunit alpha/Inhibitor of nuclear factor kappa-B kinase subunit beta/NF-kappa-B essential modulator
(Homo sapiens (Human)) | BDBM50175694
((4-(4-(benzo[b]thiophen-2-yl)pyrimidin-2-ylamino)p...)Show SMILES O=C(N1CCCC1)c1ccc(Nc2nccc(n2)-c2cc3ccccc3s2)cc1 Show InChI InChI=1S/C23H20N4OS/c28-22(27-13-3-4-14-27)16-7-9-18(10-8-16)25-23-24-12-11-19(26-23)21-15-17-5-1-2-6-20(17)29-21/h1-2,5-12,15H,3-4,13-14H2,(H,24,25,26) | PDB
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PubMed
| n/a | n/a | 2.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institutes for BioMedical Research
Curated by ChEMBL
| Assay Description
Inhibition of TNF-alpha-stimulated IkappaBalpha degradation |
Bioorg Med Chem Lett 16: 108-12 (2005)
Article DOI: 10.1016/j.bmcl.2005.09.035
BindingDB Entry DOI: 10.7270/Q2BR8RQV |
More data for this
Ligand-Target Pair | |
Inhibitor of nuclear factor kappa-B kinase subunit alpha
(Homo sapiens (Human)) | BDBM50175699
(CHEMBL372160 | N-(2-methyl-4-(5-(2-(4-(4-(pyrrolid...)Show SMILES CC(=O)NC(C)(C)CCc1ccc(s1)-c1ccnc(Nc2ccc(cc2)C(=O)N2CCC(CC2)N2CCCC2)n1 Show InChI InChI=1S/C31H40N6O2S/c1-22(38)35-31(2,3)16-12-26-10-11-28(40-26)27-13-17-32-30(34-27)33-24-8-6-23(7-9-24)29(39)37-20-14-25(15-21-37)36-18-4-5-19-36/h6-11,13,17,25H,4-5,12,14-16,18-21H2,1-3H3,(H,35,38)(H,32,33,34) | PDB
Reactome pathway
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| n/a | n/a | 3.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institutes for BioMedical Research
Curated by ChEMBL
| Assay Description
Inhibitory activity against IKK1 |
Bioorg Med Chem Lett 16: 108-12 (2005)
Article DOI: 10.1016/j.bmcl.2005.09.035
BindingDB Entry DOI: 10.7270/Q2BR8RQV |
More data for this
Ligand-Target Pair | |
Inhibitor of nuclear factor kappa-B kinase subunit alpha/Inhibitor of nuclear factor kappa-B kinase subunit beta/NF-kappa-B essential modulator
(Homo sapiens (Human)) | BDBM50175696
(4-(4-(benzo[b]thiophen-2-yl)pyrimidin-2-ylamino)be...)Show InChI InChI=1S/C19H13N3O2S/c23-18(24)12-5-7-14(8-6-12)21-19-20-10-9-15(22-19)17-11-13-3-1-2-4-16(13)25-17/h1-11H,(H,23,24)(H,20,21,22) | PDB
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PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 5.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institutes for BioMedical Research
Curated by ChEMBL
| Assay Description
Inhibition of TNF-alpha-stimulated expression of VCAM1 in HUVEC cells |
Bioorg Med Chem Lett 16: 108-12 (2005)
Article DOI: 10.1016/j.bmcl.2005.09.035
BindingDB Entry DOI: 10.7270/Q2BR8RQV |
More data for this
Ligand-Target Pair | |
Inhibitor of nuclear factor kappa-B kinase subunit alpha/Inhibitor of nuclear factor kappa-B kinase subunit beta/NF-kappa-B essential modulator
(Homo sapiens (Human)) | BDBM50175696
(4-(4-(benzo[b]thiophen-2-yl)pyrimidin-2-ylamino)be...)Show InChI InChI=1S/C19H13N3O2S/c23-18(24)12-5-7-14(8-6-12)21-19-20-10-9-15(22-19)17-11-13-3-1-2-4-16(13)25-17/h1-11H,(H,23,24)(H,20,21,22) | PDB
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PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 5.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institutes for BioMedical Research
Curated by ChEMBL
| Assay Description
Inhibition of TNF-alpha-stimulated expression of ICAM1 in HUVEC cells |
Bioorg Med Chem Lett 16: 108-12 (2005)
Article DOI: 10.1016/j.bmcl.2005.09.035
BindingDB Entry DOI: 10.7270/Q2BR8RQV |
More data for this
Ligand-Target Pair | |
Inhibitor of nuclear factor kappa-B kinase subunit alpha/Inhibitor of nuclear factor kappa-B kinase subunit beta/NF-kappa-B essential modulator
(Homo sapiens (Human)) | BDBM50175696
(4-(4-(benzo[b]thiophen-2-yl)pyrimidin-2-ylamino)be...)Show InChI InChI=1S/C19H13N3O2S/c23-18(24)12-5-7-14(8-6-12)21-19-20-10-9-15(22-19)17-11-13-3-1-2-4-16(13)25-17/h1-11H,(H,23,24)(H,20,21,22) | PDB
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PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 5.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institutes for BioMedical Research
Curated by ChEMBL
| Assay Description
Inhibition of TNF-alpha-stimulated expression of E-selectin in HUVEC cells |
Bioorg Med Chem Lett 16: 108-12 (2005)
Article DOI: 10.1016/j.bmcl.2005.09.035
BindingDB Entry DOI: 10.7270/Q2BR8RQV |
More data for this
Ligand-Target Pair | |
Inhibitor of nuclear factor kappa-B kinase subunit beta
(Homo sapiens (Human)) | BDBM50175691
(2-(4-(benzo[b]thiophen-2-yl)pyrimidin-2-ylamino)be...)Show InChI InChI=1S/C19H13N3O2S/c23-18(24)13-6-2-3-7-14(13)21-19-20-10-9-15(22-19)17-11-12-5-1-4-8-16(12)25-17/h1-11H,(H,23,24)(H,20,21,22) | PDB
NCI pathway
Reactome pathway
KEGG
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DrugBank
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AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | >1.00E+5 | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institutes for BioMedical Research
Curated by ChEMBL
| Assay Description
Inhibitory activity against IKK2 |
Bioorg Med Chem Lett 16: 108-12 (2005)
Article DOI: 10.1016/j.bmcl.2005.09.035
BindingDB Entry DOI: 10.7270/Q2BR8RQV |
More data for this
Ligand-Target Pair | |
Inhibitor of nuclear factor kappa-B kinase subunit alpha/Inhibitor of nuclear factor kappa-B kinase subunit beta/NF-kappa-B essential modulator
(Homo sapiens (Human)) | BDBM50175696
(4-(4-(benzo[b]thiophen-2-yl)pyrimidin-2-ylamino)be...)Show InChI InChI=1S/C19H13N3O2S/c23-18(24)12-5-7-14(8-6-12)21-19-20-10-9-15(22-19)17-11-13-3-1-2-4-16(13)25-17/h1-11H,(H,23,24)(H,20,21,22) | PDB
KEGG
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 1.00E+5 | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institutes for BioMedical Research
Curated by ChEMBL
| Assay Description
Inhibition of TNF-alpha-stimulated IkappaBalpha degradation |
Bioorg Med Chem Lett 16: 108-12 (2005)
Article DOI: 10.1016/j.bmcl.2005.09.035
BindingDB Entry DOI: 10.7270/Q2BR8RQV |
More data for this
Ligand-Target Pair | |
Inhibitor of nuclear factor kappa-B kinase subunit beta
(Homo sapiens (Human)) | BDBM50175704
(4-(4-(benzo[b]thiophen-2-yl)pyrimidin-2-ylamino)-N...)Show SMILES CC(C)CCNC(=O)c1ccc(Nc2nccc(n2)-c2cc3ccccc3s2)cc1 Show InChI InChI=1S/C24H24N4OS/c1-16(2)11-13-25-23(29)17-7-9-19(10-8-17)27-24-26-14-12-20(28-24)22-15-18-5-3-4-6-21(18)30-22/h3-10,12,14-16H,11,13H2,1-2H3,(H,25,29)(H,26,27,28) | PDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | >1.00E+5 | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institutes for BioMedical Research
Curated by ChEMBL
| Assay Description
Inhibitory activity against IKK2 |
Bioorg Med Chem Lett 16: 108-12 (2005)
Article DOI: 10.1016/j.bmcl.2005.09.035
BindingDB Entry DOI: 10.7270/Q2BR8RQV |
More data for this
Ligand-Target Pair | |
Inhibitor of nuclear factor kappa-B kinase subunit alpha
(Homo sapiens (Human)) | BDBM50175691
(2-(4-(benzo[b]thiophen-2-yl)pyrimidin-2-ylamino)be...)Show InChI InChI=1S/C19H13N3O2S/c23-18(24)13-6-2-3-7-14(13)21-19-20-10-9-15(22-19)17-11-12-5-1-4-8-16(12)25-17/h1-11H,(H,23,24)(H,20,21,22) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | >1.00E+5 | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institutes for BioMedical Research
Curated by ChEMBL
| Assay Description
Inhibitory activity against IKK1 |
Bioorg Med Chem Lett 16: 108-12 (2005)
Article DOI: 10.1016/j.bmcl.2005.09.035
BindingDB Entry DOI: 10.7270/Q2BR8RQV |
More data for this
Ligand-Target Pair | |
Inhibitor of nuclear factor kappa-B kinase subunit alpha/Inhibitor of nuclear factor kappa-B kinase subunit beta/NF-kappa-B essential modulator
(Homo sapiens (Human)) | BDBM50175691
(2-(4-(benzo[b]thiophen-2-yl)pyrimidin-2-ylamino)be...)Show InChI InChI=1S/C19H13N3O2S/c23-18(24)13-6-2-3-7-14(13)21-19-20-10-9-15(22-19)17-11-12-5-1-4-8-16(12)25-17/h1-11H,(H,23,24)(H,20,21,22) | PDB
KEGG
UniProtKB/SwissProt
antibodypedia
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | >1.00E+5 | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institutes for BioMedical Research
Curated by ChEMBL
| Assay Description
Inhibitory activity against IKK complex isolated from HeLa cells |
Bioorg Med Chem Lett 16: 108-12 (2005)
Article DOI: 10.1016/j.bmcl.2005.09.035
BindingDB Entry DOI: 10.7270/Q2BR8RQV |
More data for this
Ligand-Target Pair | |
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