BDBM291413 1-(6-((6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl)amino)-2-azaspiro[3.3]heptan-2-yl)prop-2-en-1-one ::US10413562, Compound A124::US9580449, Example A124

SMILES: Nc1ncnc(NC2CC3(C2)CN(C3)C(=O)C=C)c1-c1ccc(Oc2ccccc2)cc1

InChI Key: InChIKey=JJRJVMQHWURUDF-UHFFFAOYSA-N

Data: 1 KI  4 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 5 hits for monomerid = 291413   

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
1,3-beta-glucan synthase component GLS2 (Saccharomyces cerevisiae)	BDBM291413 (1-(6-((6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl)a...) Show SMILES Nc1ncnc(NC2CC3(C2)CN(C3)C(=O)C=C)c1-c1ccc(Oc2ccccc2)cc1 Show InChI InChI=1S/C25H25N5O2/c1-2-21(31)30-14-25(15-30)12-18(13-25)29-24-22(23(26)27-16-28-24)17-8-10-20(11-9-17)32-19-6-4-3-5-7-19/h2-11,16,18H,1,12-15H2,(H3,26,27,28,29)	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	780	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck KGaA Curated by ChEMBL					Assay Description Inhibition of human ERG expressed in HEK293 cells at -80 mV holding potential by HPLC analysis				J Med Chem 62: 7643-7655 (2019) Article DOI: 10.1021/acs.jmedchem.9b00794
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM291413 (1-(6-((6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl)a...) Show SMILES Nc1ncnc(NC2CC3(C2)CN(C3)C(=O)C=C)c1-c1ccc(Oc2ccccc2)cc1 Show InChI InChI=1S/C25H25N5O2/c1-2-21(31)30-14-25(15-30)12-18(13-25)29-24-22(23(26)27-16-28-24)17-8-10-20(11-9-17)32-19-6-4-3-5-7-19/h2-11,16,18H,1,12-15H2,(H3,26,27,28,29)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<100	n/a	n/a	n/a	n/a	n/a	n/a
Merck Patent GmbH US Patent					Assay Description 2.5× stocks of full-length human BTK (08-080) from CarnaBio USA, Inc., Natick, Mass., 1.6×ATP and appropriate kinKDR peptide substrate (FITC-AHA-EEPL...				US Patent US10413562 (2019) BindingDB Entry DOI: 10.7270/Q27M0B95
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM291413 (1-(6-((6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl)a...) Show SMILES Nc1ncnc(NC2CC3(C2)CN(C3)C(=O)C=C)c1-c1ccc(Oc2ccccc2)cc1 Show InChI InChI=1S/C25H25N5O2/c1-2-21(31)30-14-25(15-30)12-18(13-25)29-24-22(23(26)27-16-28-24)17-8-10-20(11-9-17)32-19-6-4-3-5-7-19/h2-11,16,18H,1,12-15H2,(H3,26,27,28,29)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.10	n/a	n/a	n/a	n/a	n/a	n/a
Merck KGaA Curated by ChEMBL					Assay Description Covalent inhibition of N-terminal GST-fused human BTK (2-659(end) amino acids) expressed in baculovirus expression system using FITC-AHA-EEPLYWSFPAKK...				J Med Chem 62: 7643-7655 (2019) Article DOI: 10.1021/acs.jmedchem.9b00794
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM291413 (1-(6-((6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl)a...) Show SMILES Nc1ncnc(NC2CC3(C2)CN(C3)C(=O)C=C)c1-c1ccc(Oc2ccccc2)cc1 Show InChI InChI=1S/C25H25N5O2/c1-2-21(31)30-14-25(15-30)12-18(13-25)29-24-22(23(26)27-16-28-24)17-8-10-20(11-9-17)32-19-6-4-3-5-7-19/h2-11,16,18H,1,12-15H2,(H3,26,27,28,29)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<100	n/a	n/a	n/a	n/a	7.5	27
Merck Patent GmbH US Patent					Assay Description The following describes a microfluidic, off-chip mobility shift kinase assay used to measure inherent potency of compounds against BTK enzyme. Compou...				US Patent US9580449 (2017) BindingDB Entry DOI: 10.7270/Q28K7C4Z
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM291413 (1-(6-((6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl)a...) Show SMILES Nc1ncnc(NC2CC3(C2)CN(C3)C(=O)C=C)c1-c1ccc(Oc2ccccc2)cc1 Show InChI InChI=1S/C25H25N5O2/c1-2-21(31)30-14-25(15-30)12-18(13-25)29-24-22(23(26)27-16-28-24)17-8-10-20(11-9-17)32-19-6-4-3-5-7-19/h2-11,16,18H,1,12-15H2,(H3,26,27,28,29)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	66	n/a	n/a	n/a	n/a	n/a	n/a
Merck KGaA Curated by ChEMBL					Assay Description Inhibition of BTK in human PBMC cells assessed as reduction in anti-IgM-stimulated CD69 expression on B cells preincubated for 60 mins followed by go...				J Med Chem 62: 7643-7655 (2019) Article DOI: 10.1021/acs.jmedchem.9b00794
					More data for this Ligand-Target Pair