BDBM50175690 (4-(4-(5-(3-amino-3-ethylpentyl)thiophen-2-yl)pyrimidin-2-ylamino)phenyl)(4-(pyrrolidin-1-yl)piperidin-1-yl)methanone::CHEMBL382945

SMILES: CCC(N)(CC)CCc1ccc(s1)-c1ccnc(Nc2ccc(cc2)C(=O)N2CCC(CC2)N2CCCC2)n1

InChI Key: InChIKey=OHOGGIZZDHRWBN-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 = 50175690   

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 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	6	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	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
I-kappa-B Kinase 1 (IKK-alpha)/I-kappa-B Kinase 2 (IKK-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 antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid 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 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