BDBM412681 US10399979, Compound 17e

SMILES: COc1cc2c3cnc4[nH]ccc4c3n(C3CCN(C)CC3)c(=O)c2cc1OC

InChI Key: InChIKey=XZNQJZFCQQBWNP-UHFFFAOYSA-N

Data: 9 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 9 hits for monomerid = 412681   

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
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM412681 (US10399979, Compound 17e) Show SMILES COc1cc2c3cnc4[nH]ccc4c3n(C3CCN(C)CC3)c(=O)c2cc1OC Show InChI InChI=1S/C22H24N4O3/c1-25-8-5-13(6-9-25)26-20-14-4-7-23-21(14)24-12-17(20)15-10-18(28-2)19(29-3)11-16(15)22(26)27/h4,7,10-13H,5-6,8-9H2,1-3H3,(H,23,24)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	UniChem	US Patent	n/a	n/a	37.5	n/a	n/a	n/a	n/a	n/a	n/a
Purdue Research Foundation US Patent					Assay Description Reagents used in JAK inhibition assay: Base Reaction buffer; 20 mM Hepes (pH 7.5), 10 mM MgCl2, 1 mM EGTA, 0.02% Brij35, 0.02 mg/ml BSA, 0.1 mM Na3VO...				US Patent US10399979 (2019) BindingDB Entry DOI: 10.7270/Q29G5Q52
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK2 (Homo sapiens (Human))	BDBM412681 (US10399979, Compound 17e) Show SMILES COc1cc2c3cnc4[nH]ccc4c3n(C3CCN(C)CC3)c(=O)c2cc1OC Show InChI InChI=1S/C22H24N4O3/c1-25-8-5-13(6-9-25)26-20-14-4-7-23-21(14)24-12-17(20)15-10-18(28-2)19(29-3)11-16(15)22(26)27/h4,7,10-13H,5-6,8-9H2,1-3H3,(H,23,24)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	UniChem	US Patent	n/a	n/a	37.1	n/a	n/a	n/a	n/a	n/a	n/a
Purdue Research Foundation US Patent					Assay Description Reagents used in JAK inhibition assay: Base Reaction buffer; 20 mM Hepes (pH 7.5), 10 mM MgCl2, 1 mM EGTA, 0.02% Brij35, 0.02 mg/ml BSA, 0.1 mM Na3VO...				US Patent US10399979 (2019) BindingDB Entry DOI: 10.7270/Q29G5Q52
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK3 (Homo sapiens (Human))	BDBM412681 (US10399979, Compound 17e) Show SMILES COc1cc2c3cnc4[nH]ccc4c3n(C3CCN(C)CC3)c(=O)c2cc1OC Show InChI InChI=1S/C22H24N4O3/c1-25-8-5-13(6-9-25)26-20-14-4-7-23-21(14)24-12-17(20)15-10-18(28-2)19(29-3)11-16(15)22(26)27/h4,7,10-13H,5-6,8-9H2,1-3H3,(H,23,24)	PDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	UniChem	US Patent	n/a	n/a	124	n/a	n/a	n/a	n/a	n/a	n/a
Purdue Research Foundation US Patent					Assay Description Reagents used in JAK inhibition assay: Base Reaction buffer; 20 mM Hepes (pH 7.5), 10 mM MgCl2, 1 mM EGTA, 0.02% Brij35, 0.02 mg/ml BSA, 0.1 mM Na3VO...				US Patent US10399979 (2019) BindingDB Entry DOI: 10.7270/Q29G5Q52
					More data for this Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2 (Homo sapiens (Human))	BDBM412681 (US10399979, Compound 17e) Show SMILES COc1cc2c3cnc4[nH]ccc4c3n(C3CCN(C)CC3)c(=O)c2cc1OC Show InChI InChI=1S/C22H24N4O3/c1-25-8-5-13(6-9-25)26-20-14-4-7-23-21(14)24-12-17(20)15-10-18(28-2)19(29-3)11-16(15)22(26)27/h4,7,10-13H,5-6,8-9H2,1-3H3,(H,23,24)	PDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	UniChem	US Patent	n/a	n/a	167	n/a	n/a	n/a	n/a	n/a	n/a
Purdue Research Foundation US Patent					Assay Description Reagents used in JAK inhibition assay: Base Reaction buffer; 20 mM Hepes (pH 7.5), 10 mM MgCl2, 1 mM EGTA, 0.02% Brij35, 0.02 mg/ml BSA, 0.1 mM Na3VO...				US Patent US10399979 (2019) BindingDB Entry DOI: 10.7270/Q29G5Q52
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM412681 (US10399979, Compound 17e) Show SMILES COc1cc2c3cnc4[nH]ccc4c3n(C3CCN(C)CC3)c(=O)c2cc1OC Show InChI InChI=1S/C22H24N4O3/c1-25-8-5-13(6-9-25)26-20-14-4-7-23-21(14)24-12-17(20)15-10-18(28-2)19(29-3)11-16(15)22(26)27/h4,7,10-13H,5-6,8-9H2,1-3H3,(H,23,24)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	UniChem	Article PubMed	n/a	n/a	38	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Inhibition of JAK1 (unknown origin) preincubated for 20 mins followed by [33P]-ATP addition measured after 2 hrs by filter-binding method				J Med Chem 61: 10440-10462 (2018) Article DOI: 10.1021/acs.jmedchem.8b00510 BindingDB Entry DOI: 10.7270/Q2BR8VVW
					More data for this Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2 (Homo sapiens (Human))	BDBM412681 (US10399979, Compound 17e) Show SMILES COc1cc2c3cnc4[nH]ccc4c3n(C3CCN(C)CC3)c(=O)c2cc1OC Show InChI InChI=1S/C22H24N4O3/c1-25-8-5-13(6-9-25)26-20-14-4-7-23-21(14)24-12-17(20)15-10-18(28-2)19(29-3)11-16(15)22(26)27/h4,7,10-13H,5-6,8-9H2,1-3H3,(H,23,24)	PDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	UniChem	Article PubMed	n/a	n/a	167	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Inhibition of TYK2 (unknown origin) preincubated for 20 mins followed by [33P]-ATP addition measured after 2 hrs by filter-binding method				J Med Chem 61: 10440-10462 (2018) Article DOI: 10.1021/acs.jmedchem.8b00510 BindingDB Entry DOI: 10.7270/Q2BR8VVW
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK3 (Homo sapiens (Human))	BDBM412681 (US10399979, Compound 17e) Show SMILES COc1cc2c3cnc4[nH]ccc4c3n(C3CCN(C)CC3)c(=O)c2cc1OC Show InChI InChI=1S/C22H24N4O3/c1-25-8-5-13(6-9-25)26-20-14-4-7-23-21(14)24-12-17(20)15-10-18(28-2)19(29-3)11-16(15)22(26)27/h4,7,10-13H,5-6,8-9H2,1-3H3,(H,23,24)	PDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	UniChem	Article PubMed	n/a	n/a	124	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Inhibition of JAK3 (unknown origin) preincubated for 20 mins followed by [33P]-ATP addition measured after 2 hrs by filter-binding method				J Med Chem 61: 10440-10462 (2018) Article DOI: 10.1021/acs.jmedchem.8b00510 BindingDB Entry DOI: 10.7270/Q2BR8VVW
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK2 (Homo sapiens (Human))	BDBM412681 (US10399979, Compound 17e) Show SMILES COc1cc2c3cnc4[nH]ccc4c3n(C3CCN(C)CC3)c(=O)c2cc1OC Show InChI InChI=1S/C22H24N4O3/c1-25-8-5-13(6-9-25)26-20-14-4-7-23-21(14)24-12-17(20)15-10-18(28-2)19(29-3)11-16(15)22(26)27/h4,7,10-13H,5-6,8-9H2,1-3H3,(H,23,24)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	UniChem	Article PubMed	n/a	n/a	37	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Inhibition of JAK2 (unknown origin) preincubated for 20 mins followed by [33P]-ATP addition measured after 2 hrs by filter-binding method				J Med Chem 61: 10440-10462 (2018) Article DOI: 10.1021/acs.jmedchem.8b00510 BindingDB Entry DOI: 10.7270/Q2BR8VVW
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK3 (Homo sapiens (Human))	BDBM412681 (US10399979, Compound 17e) Show SMILES COc1cc2c3cnc4[nH]ccc4c3n(C3CCN(C)CC3)c(=O)c2cc1OC Show InChI InChI=1S/C22H24N4O3/c1-25-8-5-13(6-9-25)26-20-14-4-7-23-21(14)24-12-17(20)15-10-18(28-2)19(29-3)11-16(15)22(26)27/h4,7,10-13H,5-6,8-9H2,1-3H3,(H,23,24)	PDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	UniChem	Article PubMed	n/a	n/a	6.16E+4	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Inhibition of JAK3 in human SZ4 cells assessed as reduction in IL2-stimulated STAT5 phosphorylation preincubated for 1 hr followed by IL2 stimulation...				J Med Chem 61: 10440-10462 (2018) Article DOI: 10.1021/acs.jmedchem.8b00510 BindingDB Entry DOI: 10.7270/Q2BR8VVW
					More data for this Ligand-Target Pair