new BindingDB logo
myBDB logout
Compile Data Set for Download or QSAR

Found 195 hits with Last Name = 'hersperger' and Initial = 'r'   
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
Phosphodiesterase 4


(Homo sapiens (Human))
BDBM50085135
PNG
(4-(8-(3-nitrophenyl)-1,7-naphthyridin-6-yl)benzoic...)
Show SMILES OC(=O)c1ccc(cc1)-c1cc2cccnc2c(n1)-c1cccc(c1)[N+]([O-])=O
Show InChI InChI=1S/C21H13N3O4/c25-21(26)14-8-6-13(7-9-14)18-12-16-4-2-10-22-19(16)20(23-18)15-3-1-5-17(11-15)24(27)28/h1-12H,(H,25,26)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
antibodypedia
antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
DrugBank
MMDB
PC cid
PC sid
PDB
UniChem

Patents

PDB
PubMed
n/an/a 0.600n/an/an/an/an/an/a



Novartis Pharma AG

Curated by ChEMBL




Bioorg Med Chem Lett 12: 233-5 (2001)


BindingDB Entry DOI: 10.7270/Q2MG7Q1T
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50030448
PNG
(8-DEETHYL-8-[BUT-3-ENYL]-ASCOMYCIN | CHEMBL269732 ...)
Show SMILES CO[C@@H]1C[C@@H](CC[C@H]1O)\C=C(/C)[C@H]1OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@@H]([C@H](C[C@H]2C)OC)[C@H](C[C@@H](C)C\C(C)=C\[C@@H](CC=C)C(=O)C[C@H](O)[C@H]1C)OC |r,t:45|
Show InChI InChI=1S/C44H69NO12/c1-10-13-31-19-25(2)18-26(3)20-37(54-8)40-38(55-9)22-28(5)44(52,57-40)41(49)42(50)45-17-12-11-14-32(45)43(51)56-39(29(6)34(47)24-35(31)48)27(4)21-30-15-16-33(46)36(23-30)53-7/h10,19,21,26,28-34,36-40,46-47,52H,1,11-18,20,22-24H2,2-9H3/b25-19+,27-21+/t26-,28+,29+,30-,31+,32-,33+,34-,36+,37-,38-,39+,40+,44+/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
DrugBank
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Patents

Article
PubMed
n/an/a 0.950n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research and Novartis Pharma Development

Curated by ChEMBL


Assay Description
Inhibitory activity against macrophilin (FKBP-12)


J Med Chem 47: 4950-7 (2004)


Article DOI: 10.1021/jm031101l
BindingDB Entry DOI: 10.7270/Q21N81WK
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))
BDBM50175695
PNG
((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

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1n/an/an/an/an/an/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))
BDBM50175691
PNG
(2-(4-(benzo[b]thiophen-2-yl)pyrimidin-2-ylamino)be...)
Show SMILES OC(=O)c1ccccc1Nc1nccc(n1)-c1cc2ccccc2s1
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

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>1n/an/an/an/an/an/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
PNG
(2-(4-(benzo[b]thiophen-2-yl)pyrimidin-2-ylamino)be...)
Show SMILES OC(=O)c1ccccc1Nc1nccc(n1)-c1cc2ccccc2s1
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
Article
PubMed
n/an/a>1n/an/an/an/an/an/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))
BDBM50175700
PNG
((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

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1n/an/an/an/an/an/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
I-kappa-B Kinase 1 (IKK-alpha)/I-kappa-B Kinase 2 (IKK-beta)/NF-kappa-B essential modulator


(Homo sapiens (Human))
BDBM50175691
PNG
(2-(4-(benzo[b]thiophen-2-yl)pyrimidin-2-ylamino)be...)
Show SMILES OC(=O)c1ccccc1Nc1nccc(n1)-c1cc2ccccc2s1
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
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>1n/an/an/an/an/an/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
I-kappa-B Kinase 1 (IKK-alpha)/I-kappa-B Kinase 2 (IKK-beta)/NF-kappa-B essential modulator


(Homo sapiens (Human))
BDBM50175688
PNG
((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
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1n/an/an/an/an/an/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
I-kappa-B Kinase 1 (IKK-alpha)/I-kappa-B Kinase 2 (IKK-beta)/NF-kappa-B essential modulator


(Homo sapiens (Human))
BDBM50175696
PNG
(4-(4-(benzo[b]thiophen-2-yl)pyrimidin-2-ylamino)be...)
Show SMILES OC(=O)c1ccc(Nc2nccc(n2)-c2cc3ccccc3s2)cc1
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

UniProtKB/SwissProt

antibodypedia
antibodypedia
antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1n/an/an/an/an/an/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
PNG
(3-(4-(benzo[b]thiophen-2-yl)pyrimidin-2-ylamino)be...)
Show SMILES OC(=O)c1cccc(Nc2nccc(n2)-c2cc3ccccc3s2)c1
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

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1n/an/an/an/an/an/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))
BDBM50175704
PNG
(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
Article
PubMed
n/an/a>1n/an/an/an/an/an/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
Phosphodiesterase 4


(Homo sapiens (Human))
BDBM50108504
PNG
(4-(8-(benzo[c][1,2,5]oxadiazol-5-yl)-1,7-naphthyri...)
Show SMILES OC(=O)c1ccc(cc1)-c1cc2cccnc2c(n1)-c1ccc2nonc2c1
Show InChI InChI=1S/C21H12N4O3/c26-21(27)13-5-3-12(4-6-13)17-10-14-2-1-9-22-19(14)20(23-17)15-7-8-16-18(11-15)25-28-24-16/h1-11H,(H,26,27)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
antibodypedia
antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 1n/an/an/an/an/an/a



Novartis Pharma AG

Curated by ChEMBL




Bioorg Med Chem Lett 12: 233-5 (2001)


BindingDB Entry DOI: 10.7270/Q2MG7Q1T
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit alpha


(Homo sapiens (Human))
BDBM50175695
PNG
((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

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1n/an/an/an/an/an/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
I-kappa-B Kinase 1 (IKK-alpha)/I-kappa-B Kinase 2 (IKK-beta)/NF-kappa-B essential modulator


(Homo sapiens (Human))
BDBM50175695
PNG
((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

UniProtKB/SwissProt

antibodypedia
antibodypedia
antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1n/an/an/an/an/an/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
cAMP-specific 3',5'-cyclic phosphodiesterase 4D


(Homo sapiens (Human))
BDBM50085135
PNG
(4-(8-(3-nitrophenyl)-1,7-naphthyridin-6-yl)benzoic...)
Show SMILES OC(=O)c1ccc(cc1)-c1cc2cccnc2c(n1)-c1cccc(c1)[N+]([O-])=O
Show InChI InChI=1S/C21H13N3O4/c25-21(26)14-8-6-13(7-9-14)18-12-16-4-2-10-22-19(16)20(23-18)15-3-1-5-17(11-15)24(27)28/h1-12H,(H,25,26)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
DrugBank
MMDB
PC cid
PC sid
PDB
UniChem

Patents

PDB
PubMed
n/an/a 1n/an/an/an/an/an/a



Novartis Pharma AG

Curated by ChEMBL


Assay Description
Inhibitory activity against Phosphodiesterase 4D (PDE4D) from human source expressed in Saccharomyces cerevisiae


J Med Chem 43: 675-82 (2000)


BindingDB Entry DOI: 10.7270/Q2N58N3G
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
cAMP-specific 3',5'-cyclic phosphodiesterase 4D


(Homo sapiens (Human))
BDBM50085135
PNG
(4-(8-(3-nitrophenyl)-1,7-naphthyridin-6-yl)benzoic...)
Show SMILES OC(=O)c1ccc(cc1)-c1cc2cccnc2c(n1)-c1cccc(c1)[N+]([O-])=O
Show InChI InChI=1S/C21H13N3O4/c25-21(26)14-8-6-13(7-9-14)18-12-16-4-2-10-22-19(16)20(23-18)15-3-1-5-17(11-15)24(27)28/h1-12H,(H,25,26)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
DrugBank
MMDB
PC cid
PC sid
PDB
UniChem

Patents

PDB
PubMed
n/an/a 1n/an/an/an/an/an/a



Novartis Pharma AG

Curated by ChEMBL


Assay Description
Inhibition of human Phosphodiesterase 4D from peripheral blood mononuclear cells


Bioorg Med Chem Lett 12: 233-5 (2001)


BindingDB Entry DOI: 10.7270/Q2MG7Q1T
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
I-kappa-B Kinase 1 (IKK-alpha)/I-kappa-B Kinase 2 (IKK-beta)/NF-kappa-B essential modulator


(Homo sapiens (Human))
BDBM50175695
PNG
((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

UniProtKB/SwissProt

antibodypedia
antibodypedia
antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1n/an/an/an/an/an/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
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50153090
PNG
(CHEMBL411735 | Macrolide derivative)
Show SMILES COC1C[C@H](CC(C)[C@H]2OC(=O)C3CCCCN3C(=O)C(=O)[C@]3(O)CC([C@H](C[C@H]3C)OC)[C@H](C[C@@H](C)C\C(C)=C\[C@@H](CC=C)C(=O)C[C@H](O)[C@H]2C)OC)CC[C@H]1CC(=O)Nc1ccc(CCCC(=O)OC)cc1 |t:40|
Show InChI InChI=1S/C58H88N2O13/c1-11-15-42-27-35(2)26-36(3)28-50(70-8)45-34-58(68,38(5)30-51(45)71-9)55(65)56(66)60-25-13-12-17-46(60)57(67)73-54(39(6)47(61)33-48(42)62)37(4)29-41-19-22-43(49(31-41)69-7)32-52(63)59-44-23-20-40(21-24-44)16-14-18-53(64)72-10/h11,20-21,23-24,27,36-39,41-43,45-47,49-51,54,61,68H,1,12-19,22,25-26,28-34H2,2-10H3,(H,59,63)/b35-27+/t36-,37?,38+,39+,41-,42+,43-,45?,46?,47-,49?,50-,51-,54+,58-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.45n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research and Novartis Pharma Development

Curated by ChEMBL


Assay Description
Inhibitory activity against macrophilin (FKBP-12)


J Med Chem 47: 4950-7 (2004)


Article DOI: 10.1021/jm031101l
BindingDB Entry DOI: 10.7270/Q21N81WK
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4D


(Homo sapiens (Human))
BDBM50108504
PNG
(4-(8-(benzo[c][1,2,5]oxadiazol-5-yl)-1,7-naphthyri...)
Show SMILES OC(=O)c1ccc(cc1)-c1cc2cccnc2c(n1)-c1ccc2nonc2c1
Show InChI InChI=1S/C21H12N4O3/c26-21(27)13-5-3-12(4-6-13)17-10-14-2-1-9-22-19(14)20(23-17)15-7-8-16-18(11-15)25-28-24-16/h1-11H,(H,26,27)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 1.5n/an/an/an/an/an/a



Novartis Pharma AG

Curated by ChEMBL


Assay Description
Inhibition of human Phosphodiesterase 4D from peripheral blood mononuclear cells


Bioorg Med Chem Lett 12: 233-5 (2001)


BindingDB Entry DOI: 10.7270/Q2MG7Q1T
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50153091
PNG
(CHEMBL265123 | Macrolide derivative)
Show SMILES COC1C[C@H](CC(C)[C@H]2OC(=O)C3CCCCN3C(=O)C(=O)[C@]3(O)CC([C@H](C[C@H]3C)OC)[C@H](C[C@@H](C)C\C(C)=C\[C@@H](CC=C)C(=O)C[C@H](O)[C@H]2C)OC)CC[C@H]1CC(=O)Nc1ccc(CCCC(O)=O)cc1 |t:40|
Show InChI InChI=1S/C57H86N2O13/c1-10-14-41-26-34(2)25-35(3)27-49(70-8)44-33-57(68,37(5)29-50(44)71-9)54(65)55(66)59-24-12-11-16-45(59)56(67)72-53(38(6)46(60)32-47(41)61)36(4)28-40-18-21-42(48(30-40)69-7)31-51(62)58-43-22-19-39(20-23-43)15-13-17-52(63)64/h10,19-20,22-23,26,35-38,40-42,44-46,48-50,53,60,68H,1,11-18,21,24-25,27-33H2,2-9H3,(H,58,62)(H,63,64)/b34-26+/t35-,36?,37+,38+,40-,41+,42-,44?,45?,46-,48?,49-,50-,53+,57-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.88n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research and Novartis Pharma Development

Curated by ChEMBL


Assay Description
Inhibitory activity against macrophilin (FKBP-12)


J Med Chem 47: 4950-7 (2004)


Article DOI: 10.1021/jm031101l
BindingDB Entry DOI: 10.7270/Q21N81WK
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4D


(Homo sapiens (Human))
BDBM50085136
PNG
(8-(3-Nitro-phenyl)-6-phenyl-[1,7]naphthyridine | C...)
Show SMILES [O-][N+](=O)c1cccc(c1)-c1nc(cc2cccnc12)-c1ccccc1
Show InChI InChI=1S/C20H13N3O2/c24-23(25)17-10-4-8-15(12-17)20-19-16(9-5-11-21-19)13-18(22-20)14-6-2-1-3-7-14/h1-13H
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

PubMed
n/an/a 2n/an/an/an/an/an/a



Novartis Pharma AG

Curated by ChEMBL


Assay Description
Inhibitory activity against Phosphodiesterase 4D (PDE4D) from human source expressed in Saccharomyces cerevisiae


J Med Chem 43: 675-82 (2000)


BindingDB Entry DOI: 10.7270/Q2N58N3G
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit alpha


(Homo sapiens (Human))
BDBM50175688
PNG
((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

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 2n/an/an/an/an/an/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
PNG
(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

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 2n/an/an/an/an/an/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
cAMP-specific 3',5'-cyclic phosphodiesterase 4D


(Homo sapiens (Human))
BDBM50085138
PNG
(4-[8-(3-Chloro-phenyl)-[1,7]naphthyridin-6-yl]-ben...)
Show SMILES OC(=O)c1ccc(cc1)-c1cc2cccnc2c(n1)-c1cccc(Cl)c1
Show InChI InChI=1S/C21H13ClN2O2/c22-17-5-1-3-15(11-17)20-19-16(4-2-10-23-19)12-18(24-20)13-6-8-14(9-7-13)21(25)26/h1-12H,(H,25,26)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 2n/an/an/an/an/an/a



Novartis Pharma AG

Curated by ChEMBL


Assay Description
Inhibitory activity against Phosphodiesterase 4D (PDE4D) from human source expressed in Saccharomyces cerevisiae


J Med Chem 43: 675-82 (2000)


BindingDB Entry DOI: 10.7270/Q2N58N3G
More data for this
Ligand-Target Pair
I-kappa-B Kinase 1 (IKK-alpha)/I-kappa-B Kinase 2 (IKK-beta)/NF-kappa-B essential modulator


(Homo sapiens (Human))
BDBM50175694
PNG
((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

UniProtKB/SwissProt

antibodypedia
antibodypedia
antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 2n/an/an/an/an/an/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
I-kappa-B Kinase 1 (IKK-alpha)/I-kappa-B Kinase 2 (IKK-beta)/NF-kappa-B essential modulator


(Homo sapiens (Human))
BDBM50175689
PNG
((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
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 2n/an/an/an/an/an/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
I-kappa-B Kinase 1 (IKK-alpha)/I-kappa-B Kinase 2 (IKK-beta)/NF-kappa-B essential modulator


(Homo sapiens (Human))
BDBM50175686
PNG
((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
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 2n/an/an/an/an/an/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
I-kappa-B Kinase 1 (IKK-alpha)/I-kappa-B Kinase 2 (IKK-beta)/NF-kappa-B essential modulator


(Homo sapiens (Human))
BDBM50175694
PNG
((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

UniProtKB/SwissProt

antibodypedia
antibodypedia
antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 2n/an/an/an/an/an/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
I-kappa-B Kinase 1 (IKK-alpha)/I-kappa-B Kinase 2 (IKK-beta)/NF-kappa-B essential modulator


(Homo sapiens (Human))
BDBM50175686
PNG
((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
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 2n/an/an/an/an/an/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
I-kappa-B Kinase 1 (IKK-alpha)/I-kappa-B Kinase 2 (IKK-beta)/NF-kappa-B essential modulator


(Homo sapiens (Human))
BDBM50175686
PNG
((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
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 2n/an/an/an/an/an/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
I-kappa-B Kinase 1 (IKK-alpha)/I-kappa-B Kinase 2 (IKK-beta)/NF-kappa-B essential modulator


(Homo sapiens (Human))
BDBM50175686
PNG
((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
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 2n/an/an/an/an/an/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
I-kappa-B Kinase 1 (IKK-alpha)/I-kappa-B Kinase 2 (IKK-beta)/NF-kappa-B essential modulator


(Homo sapiens (Human))
BDBM50175694
PNG
((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

UniProtKB/SwissProt

antibodypedia
antibodypedia
antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 2n/an/an/an/an/an/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
I-kappa-B Kinase 1 (IKK-alpha)/I-kappa-B Kinase 2 (IKK-beta)/NF-kappa-B essential modulator


(Homo sapiens (Human))
BDBM50175694
PNG
((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

UniProtKB/SwissProt

antibodypedia
antibodypedia
antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 2n/an/an/an/an/an/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
I-kappa-B Kinase 1 (IKK-alpha)/I-kappa-B Kinase 2 (IKK-beta)/NF-kappa-B essential modulator


(Homo sapiens (Human))
BDBM50175697
PNG
((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

KEGG

UniProtKB/SwissProt

antibodypedia
antibodypedia
antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 2n/an/an/an/an/an/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
I-kappa-B Kinase 1 (IKK-alpha)/I-kappa-B Kinase 2 (IKK-beta)/NF-kappa-B essential modulator


(Homo sapiens (Human))
BDBM50175687
PNG
((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
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 2n/an/an/an/an/an/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
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50399042
PNG
(CHEMBL2178812)
Show SMILES Cc1cc(c(C)cc1Cl)S(=O)(=O)Nc1cccc(c1)-c1cc(C)c(C(=O)N[C@@H](CCN)C(O)=O)c(C)c1 |r|
Show InChI InChI=1S/C27H30ClN3O5S/c1-15-13-24(16(2)12-22(15)28)37(35,36)31-21-7-5-6-19(14-21)20-10-17(3)25(18(4)11-20)26(32)30-23(8-9-29)27(33)34/h5-7,10-14,23,31H,8-9,29H2,1-4H3,(H,30,32)(H,33,34)/t23-/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 2.10n/an/an/an/an/an/a



Novartis Pharma AG

Curated by ChEMBL


Assay Description
Antagonist activity at human S1P1R receptor expressed in CHO cell membranes by [35S]GTPgamma binding assay


J Med Chem 55: 9722-34 (2012)


Article DOI: 10.1021/jm3009508
BindingDB Entry DOI: 10.7270/Q2K938PD
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50399045
PNG
(CHEMBL2178809)
Show SMILES C[C@H](NC(=O)c1c(C)cc(cc1C)-c1cccc(NS(=O)(=O)c2cc(C)c(Cl)cc2C)c1)C(O)=O |r|
Show InChI InChI=1S/C26H27ClN2O5S/c1-14-12-23(15(2)11-22(14)27)35(33,34)29-21-8-6-7-19(13-21)20-9-16(3)24(17(4)10-20)25(30)28-18(5)26(31)32/h6-13,18,29H,1-5H3,(H,28,30)(H,31,32)/t18-/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 2.60n/an/an/an/an/an/a



Novartis Pharma AG

Curated by ChEMBL


Assay Description
Antagonist activity at human S1P1R receptor expressed in CHO cell membranes by [35S]GTPgamma binding assay


J Med Chem 55: 9722-34 (2012)


Article DOI: 10.1021/jm3009508
BindingDB Entry DOI: 10.7270/Q2K938PD
More data for this
Ligand-Target Pair
I-kappa-B Kinase 1 (IKK-alpha)/I-kappa-B Kinase 2 (IKK-beta)/NF-kappa-B essential modulator


(Homo sapiens (Human))
BDBM50175689
PNG
((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
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 3n/an/an/an/an/an/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))
BDBM50175690
PNG
((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
Article
PubMed
n/an/a 3n/an/an/an/an/an/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
I-kappa-B Kinase 1 (IKK-alpha)/I-kappa-B Kinase 2 (IKK-beta)/NF-kappa-B essential modulator


(Homo sapiens (Human))
BDBM50175690
PNG
((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
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 3n/an/an/an/an/an/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
I-kappa-B Kinase 1 (IKK-alpha)/I-kappa-B Kinase 2 (IKK-beta)/NF-kappa-B essential modulator


(Homo sapiens (Human))
BDBM50175688
PNG
((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
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 3n/an/an/an/an/an/a



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
I-kappa-B Kinase 1 (IKK-alpha)/I-kappa-B Kinase 2 (IKK-beta)/NF-kappa-B essential modulator


(Homo sapiens (Human))
BDBM50175685
PNG
(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

KEGG

UniProtKB/SwissProt

antibodypedia
antibodypedia
antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 3n/an/an/an/an/an/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
cAMP-specific 3',5'-cyclic phosphodiesterase 4D


(Homo sapiens (Human))
BDBM50085146
PNG
(8-(3-Nitro-phenyl)-6-pyridin-3-yl-[1,7]naphthyridi...)
Show SMILES [O-][N+](=O)c1cccc(c1)-c1nc(cc2cccnc12)-c1cccnc1
Show InChI InChI=1S/C19H12N4O2/c24-23(25)16-7-1-4-13(10-16)19-18-14(5-3-9-21-18)11-17(22-19)15-6-2-8-20-12-15/h1-12H
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 3n/an/an/an/an/an/a



Novartis Pharma AG

Curated by ChEMBL


Assay Description
Inhibitory activity against Phosphodiesterase 4D (PDE4D) from human source expressed in Saccharomyces cerevisiae


J Med Chem 43: 675-82 (2000)


BindingDB Entry DOI: 10.7270/Q2N58N3G
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit alpha


(Homo sapiens (Human))
BDBM50175699
PNG
(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
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 3n/an/an/an/an/an/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
I-kappa-B Kinase 1 (IKK-alpha)/I-kappa-B Kinase 2 (IKK-beta)/NF-kappa-B essential modulator


(Homo sapiens (Human))
BDBM50175688
PNG
((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
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 3n/an/an/an/an/an/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
I-kappa-B Kinase 1 (IKK-alpha)/I-kappa-B Kinase 2 (IKK-beta)/NF-kappa-B essential modulator


(Homo sapiens (Human))
BDBM50175688
PNG
((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
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 3n/an/an/an/an/an/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))
BDBM50175701
PNG
((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
Article
PubMed
n/an/a 3n/an/an/an/an/an/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
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50399039
PNG
(CHEMBL2178814)
Show SMILES CN(C)CC[C@H](N(C)C(=O)c1c(C)cc(cc1C)-c1cccc(NS(=O)(=O)c2cc(C)c(Cl)cc2C)c1)C(O)=O |r|
Show InChI InChI=1S/C30H36ClN3O5S/c1-18-16-27(19(2)15-25(18)31)40(38,39)32-24-10-8-9-22(17-24)23-13-20(3)28(21(4)14-23)29(35)34(7)26(30(36)37)11-12-33(5)6/h8-10,13-17,26,32H,11-12H2,1-7H3,(H,36,37)/t26-/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 3.40n/an/an/an/an/an/a



Novartis Pharma AG

Curated by ChEMBL


Assay Description
Antagonist activity at human S1P1R receptor expressed in CHO cell membranes by [35S]GTPgamma binding assay


J Med Chem 55: 9722-34 (2012)


Article DOI: 10.1021/jm3009508
BindingDB Entry DOI: 10.7270/Q2K938PD
More data for this
Ligand-Target Pair
I-kappa-B Kinase 1 (IKK-alpha)/I-kappa-B Kinase 2 (IKK-beta)/NF-kappa-B essential modulator


(Homo sapiens (Human))
BDBM50175695
PNG
((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

UniProtKB/SwissProt

antibodypedia
antibodypedia
antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 4n/an/an/an/an/an/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))
BDBM50175689
PNG
((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
Article
PubMed
n/an/a 4n/an/an/an/an/an/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
Displayed 1 to 50 (of 195 total )  |  Next  |  Last  >>
Jump to: