BDBM50175698 (4-(4-(benzo[b]thiophen-2-yl)pyrimidin-2-ylamino)-2-chlorophenyl)(4-(pyrrolidin-1-yl)piperidin-1-yl)methanone::CHEMBL199980

SMILES: Clc1cc(Nc2nccc(n2)-c2cc3ccccc3s2)ccc1C(=O)N1CCC(CC1)N1CCCC1

InChI Key: InChIKey=DCEAJJZHQFOWRL-UHFFFAOYSA-N

Data: 3 IC50

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 50175698   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/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 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 Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid 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 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))	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	9	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))	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 KEGG UniProtKB/SwissProt antibodypedia antibodypedia antibodypedia 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 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