BindingDB PrimarySearch

BDBM50175688 (4-(4-(benzo[b]thiophen-2-yl)pyrimidin-2-ylamino)phenyl)(4-(pyrrolidin-1-yl)piperidin-1-yl)methanone::CHEMBL200027::IKK-16

SMILES: O=C(N1CCC(CC1)N1CCCC1)c1ccc(Nc2nccc(n2)-c2cc3ccccc3s2)cc1

InChI Key: InChIKey=BWZJBXAPRCVCKQ-UHFFFAOYSA-N

Data: 10 IC50 1 EC50

PDB links: 1 PDB ID matches this monomer.

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 13 hits for monomerid = 50175688
Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	k_off s^-1	k_on M^-1s^-1	pH	Temp °C
IRE1α (Homo sapiens (Human))	BDBM50175688 ((4-(4-(benzo[b]thiophen-2-yl)pyrimidin-2-ylamino)p...) Show SMILES Show InChI	PDB GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	2.70E+3	n/a	n/a	n/a	n/a	7.5	n/a
University of Washington					Assay Description Inhibitors (initial concentration 10 or 60 μM, three-fold serial dilutions) were incubated with IRE1α* in cleavage buffer (20 mM HEPES at p...				ACS Chem Biol 11: 2195-205 (2016) Article DOI: 10.1021/acschembio.5b00940 BindingDB Entry DOI: 10.7270/Q2ZK5FGQ
University of Washington					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 ((4-(4-(benzo[b]thiophen-2-yl)pyrimidin-2-ylamino)p...) Show SMILES Show InChI	PDB KEGG UniProtKB/SwissProt antibodypedia antibodypedia antibodypedia antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	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 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 beta (Homo sapiens (Human))	BDBM50175688 ((4-(4-(benzo[b]thiophen-2-yl)pyrimidin-2-ylamino)p...) Show SMILES Show InChI	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	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 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
I-kappa-B Kinase 1 (IKK-alpha)/I-kappa-B Kinase 2 (IKK-beta)/NF-kappa-B essential modulator (Homo sapiens (Human))	BDBM50175688 ((4-(4-(benzo[b]thiophen-2-yl)pyrimidin-2-ylamino)p...) Show SMILES Show InChI	PDB KEGG UniProtKB/SwissProt antibodypedia antibodypedia antibodypedia antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	7	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))	BDBM50175688 ((4-(4-(benzo[b]thiophen-2-yl)pyrimidin-2-ylamino)p...) Show SMILES Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	2	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
I-kappa-B Kinase 1 (IKK-alpha)/I-kappa-B Kinase 2 (IKK-beta)/NF-kappa-B essential modulator (Homo sapiens (Human))	BDBM50175688 ((4-(4-(benzo[b]thiophen-2-yl)pyrimidin-2-ylamino)p...) Show SMILES Show InChI	PDB KEGG UniProtKB/SwissProt antibodypedia antibodypedia antibodypedia antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	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
IKK2/IKK1 (Homo sapiens (Human))	BDBM50175688 ((4-(4-(benzo[b]thiophen-2-yl)pyrimidin-2-ylamino)p...) Show SMILES Show InChI	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars		n/a	n/a	40	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
TBA					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 ((4-(4-(benzo[b]thiophen-2-yl)pyrimidin-2-ylamino)p...) Show SMILES Show InChI	PDB KEGG UniProtKB/SwissProt antibodypedia antibodypedia antibodypedia antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	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 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))	BDBM50175688 ((4-(4-(benzo[b]thiophen-2-yl)pyrimidin-2-ylamino)p...) Show SMILES Show InChI	PDB KEGG UniProtKB/SwissProt antibodypedia antibodypedia antibodypedia antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	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 beta (Homo sapiens (Human))	BDBM50175688 ((4-(4-(benzo[b]thiophen-2-yl)pyrimidin-2-ylamino)p...) Show SMILES Show InChI	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
China Pharmaceutical University Curated by ChEMBL					Assay Description Inhibition of human IKKbeta using GST-IkappaBalpha as substrate				Eur J Med Chem 63: 269-78 (2013) Article DOI: 10.1016/j.ejmech.2013.01.045 BindingDB Entry DOI: 10.7270/Q2XG9SHG
China Pharmaceutical University Curated by ChEMBL					More data for this Ligand-Target Pair
Protein kinase C iota type/zeta type (Homo sapiens (Human))	BDBM50175688 ((4-(4-(benzo[b]thiophen-2-yl)pyrimidin-2-ylamino)p...) Show SMILES Show InChI	PDB MMDB 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	n/a	n/a	3	n/a	n/a	n/a	n/a
Penn State University College of Medicine Curated by ChEMBL					Assay Description Inhibition of atypical PKCzeta in HEK293 cells assessed as TNF-induced NFkappaB activation incubated for 3 hrs prior to TNF induction measured after ...				Bioorg Med Chem Lett 23: 3034-8 (2013) Article DOI: 10.1016/j.bmcl.2013.03.019 BindingDB Entry DOI: 10.7270/Q28918S6
					More data for this Ligand-Target Pair
IKK2/IKK1 (Homo sapiens (Human))	BDBM50175688 ((4-(4-(benzo[b]thiophen-2-yl)pyrimidin-2-ylamino)p...) Show SMILES Show InChI	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars		n/a	n/a	6.46E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
TBA					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 ((4-(4-(benzo[b]thiophen-2-yl)pyrimidin-2-ylamino)p...) Show SMILES Show InChI	PDB KEGG UniProtKB/SwissProt antibodypedia antibodypedia antibodypedia antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	1	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