BDBM50503287 ABT-494::Rinvoq::UPADACITINIB::US10961228, Example ABT-494::Upadacitinib

SMILES: CC[C@@H]1CN(C[C@@H]1c1cnc2cnc3[nH]ccc3n12)C(=O)NCC(F)(F)F

InChI Key: InChIKey=WYQFJHHDOKWSHR-MNOVXSKESA-N

Data: 15 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 15 hits for monomerid = 50503287   

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 JAK3 (Homo sapiens (Human))	BDBM50503287 (ABT-494 | Rinvoq | UPADACITINIB | US10961228, Exam...) Show SMILES CC[C@@H]1CN(C[C@@H]1c1cnc2cnc3[nH]ccc3n12)C(=O)NCC(F)(F)F |r| Show InChI InChI=1S/C17H19F3N6O/c1-2-10-7-25(16(27)24-9-17(18,19)20)8-11(10)13-5-22-14-6-23-15-12(26(13)14)3-4-21-15/h3-6,10-11,21H,2,7-9H2,1H3,(H,24,27)/t10-,11+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.30E+3	n/a	n/a	n/a	n/a	n/a	n/a
Genentech Curated by ChEMBL					Assay Description Inhibition of recombinant JAK3 (unknown origin) by alpha-screen assay				J Med Chem 61: 9030-9058 (2018) Article DOI: 10.1021/acs.jmedchem.8b00667
					More data for this Ligand-Target Pair
JAK3 (aa 781-1124) (Homo sapiens (Human))	BDBM50503287 (ABT-494 | Rinvoq | UPADACITINIB | US10961228, Exam...) Show SMILES CC[C@@H]1CN(C[C@@H]1c1cnc2cnc3[nH]ccc3n12)C(=O)NCC(F)(F)F |r| Show InChI InChI=1S/C17H19F3N6O/c1-2-10-7-25(16(27)24-9-17(18,19)20)8-11(10)13-5-22-14-6-23-15-12(26(13)14)3-4-21-15/h3-6,10-11,21H,2,7-9H2,1H3,(H,24,27)/t10-,11+/m1/s1	PDB GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	US Patent	n/a	n/a	864	n/a	n/a	n/a	n/a	n/a	n/a
ASTRAZENECA AB US Patent					Assay Description Enzyme inhibition studies were performed using recombinant JAK1 (amino acids 866-1154, Life Technologies, #PV4774, Carlsbad, Calif.), JAK2 (amino aci...				US Patent US10961228 (2021)
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM50503287 (ABT-494 | Rinvoq | UPADACITINIB | US10961228, Exam...) Show SMILES CC[C@@H]1CN(C[C@@H]1c1cnc2cnc3[nH]ccc3n12)C(=O)NCC(F)(F)F |r| Show InChI InChI=1S/C17H19F3N6O/c1-2-10-7-25(16(27)24-9-17(18,19)20)8-11(10)13-5-22-14-6-23-15-12(26(13)14)3-4-21-15/h3-6,10-11,21H,2,7-9H2,1H3,(H,24,27)/t10-,11+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	43	n/a	n/a	n/a	n/a	n/a	n/a
Genentech Curated by ChEMBL					Assay Description Inhibition of recombinant JAK1 (unknown origin) by alpha-screen assay				J Med Chem 61: 9030-9058 (2018) Article DOI: 10.1021/acs.jmedchem.8b00667
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK2 (Homo sapiens (Human))	BDBM50503287 (ABT-494 | Rinvoq | UPADACITINIB | US10961228, Exam...) Show SMILES CC[C@@H]1CN(C[C@@H]1c1cnc2cnc3[nH]ccc3n12)C(=O)NCC(F)(F)F |r| Show InChI InChI=1S/C17H19F3N6O/c1-2-10-7-25(16(27)24-9-17(18,19)20)8-11(10)13-5-22-14-6-23-15-12(26(13)14)3-4-21-15/h3-6,10-11,21H,2,7-9H2,1H3,(H,24,27)/t10-,11+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	120	n/a	n/a	n/a	n/a	n/a	n/a
Genentech Curated by ChEMBL					Assay Description Inhibition of recombinant JAK2 (unknown origin) by alpha-screen assay				J Med Chem 61: 9030-9058 (2018) Article DOI: 10.1021/acs.jmedchem.8b00667
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK2 (Homo sapiens (Human))	BDBM50503287 (ABT-494 | Rinvoq | UPADACITINIB | US10961228, Exam...) Show SMILES CC[C@@H]1CN(C[C@@H]1c1cnc2cnc3[nH]ccc3n12)C(=O)NCC(F)(F)F |r| Show InChI InChI=1S/C17H19F3N6O/c1-2-10-7-25(16(27)24-9-17(18,19)20)8-11(10)13-5-22-14-6-23-15-12(26(13)14)3-4-21-15/h3-6,10-11,21H,2,7-9H2,1H3,(H,24,27)/t10-,11+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	608	n/a	n/a	n/a	n/a	n/a	n/a
Genentech Curated by ChEMBL					Assay Description Inhibition of JAK2 in human TF1 cells assessed as reduction in IL2-induced STAT6 phosphorylation at Tyr694/699 residues				J Med Chem 61: 9030-9058 (2018) Article DOI: 10.1021/acs.jmedchem.8b00667
					More data for this Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2 (Homo sapiens (Human))	BDBM50503287 (ABT-494 | Rinvoq | UPADACITINIB | US10961228, Exam...) Show SMILES CC[C@@H]1CN(C[C@@H]1c1cnc2cnc3[nH]ccc3n12)C(=O)NCC(F)(F)F |r| Show InChI InChI=1S/C17H19F3N6O/c1-2-10-7-25(16(27)24-9-17(18,19)20)8-11(10)13-5-22-14-6-23-15-12(26(13)14)3-4-21-15/h3-6,10-11,21H,2,7-9H2,1H3,(H,24,27)/t10-,11+/m1/s1	PDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	4.70E+3	n/a	n/a	n/a	n/a	n/a	n/a
Genentech Curated by ChEMBL					Assay Description Inhibition of recombinant TYK2 (unknown origin) by alpha-screen assay				J Med Chem 61: 9030-9058 (2018) Article DOI: 10.1021/acs.jmedchem.8b00667
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK3 (Homo sapiens (Human))	BDBM50503287 (ABT-494 | Rinvoq | UPADACITINIB | US10961228, Exam...) Show SMILES CC[C@@H]1CN(C[C@@H]1c1cnc2cnc3[nH]ccc3n12)C(=O)NCC(F)(F)F |r| Show InChI InChI=1S/C17H19F3N6O/c1-2-10-7-25(16(27)24-9-17(18,19)20)8-11(10)13-5-22-14-6-23-15-12(26(13)14)3-4-21-15/h3-6,10-11,21H,2,7-9H2,1H3,(H,24,27)/t10-,11+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.30E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of GST-fused recombinant human JAK3 catalytic domain (811-1103 residues) expressed in Sf9 cells in presence of 0.1 mM ATP				J Med Chem 62: 8973-8995 (2019) Article DOI: 10.1021/acs.jmedchem.9b00444
					More data for this Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2 (Homo sapiens (Human))	BDBM50503287 (ABT-494 | Rinvoq | UPADACITINIB | US10961228, Exam...) Show SMILES CC[C@@H]1CN(C[C@@H]1c1cnc2cnc3[nH]ccc3n12)C(=O)NCC(F)(F)F |r| Show InChI InChI=1S/C17H19F3N6O/c1-2-10-7-25(16(27)24-9-17(18,19)20)8-11(10)13-5-22-14-6-23-15-12(26(13)14)3-4-21-15/h3-6,10-11,21H,2,7-9H2,1H3,(H,24,27)/t10-,11+/m1/s1	PDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	4.69E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of N-terminal His-tagged and C-terminal FLAG-tagged human TYK2 JH1 domain (880 to 1185 residues) in presence of 0.1 mM ATP				J Med Chem 62: 8973-8995 (2019) Article DOI: 10.1021/acs.jmedchem.9b00444
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK2 (Homo sapiens (Human))	BDBM50503287 (ABT-494 | Rinvoq | UPADACITINIB | US10961228, Exam...) Show SMILES CC[C@@H]1CN(C[C@@H]1c1cnc2cnc3[nH]ccc3n12)C(=O)NCC(F)(F)F |r| Show InChI InChI=1S/C17H19F3N6O/c1-2-10-7-25(16(27)24-9-17(18,19)20)8-11(10)13-5-22-14-6-23-15-12(26(13)14)3-4-21-15/h3-6,10-11,21H,2,7-9H2,1H3,(H,24,27)/t10-,11+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	120	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of recombinant C-terminal His6-tagged human JAK2 kinase domain (808 to end residues) expressed in baculovirus-infected Sf21 cells in prese...				J Med Chem 62: 8973-8995 (2019) Article DOI: 10.1021/acs.jmedchem.9b00444
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM50503287 (ABT-494 | Rinvoq | UPADACITINIB | US10961228, Exam...) Show SMILES CC[C@@H]1CN(C[C@@H]1c1cnc2cnc3[nH]ccc3n12)C(=O)NCC(F)(F)F |r| Show InChI InChI=1S/C17H19F3N6O/c1-2-10-7-25(16(27)24-9-17(18,19)20)8-11(10)13-5-22-14-6-23-15-12(26(13)14)3-4-21-15/h3-6,10-11,21H,2,7-9H2,1H3,(H,24,27)/t10-,11+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	47	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of GST-fused recombinant human JAK1 catalytic domain (845-1142 residues) expressed in Sf9 cells in presence of 0.1 mM ATP				J Med Chem 62: 8973-8995 (2019) Article DOI: 10.1021/acs.jmedchem.9b00444
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK2 (Homo sapiens (Human))	BDBM50503287 (ABT-494 | Rinvoq | UPADACITINIB | US10961228, Exam...) Show SMILES CC[C@@H]1CN(C[C@@H]1c1cnc2cnc3[nH]ccc3n12)C(=O)NCC(F)(F)F |r| Show InChI InChI=1S/C17H19F3N6O/c1-2-10-7-25(16(27)24-9-17(18,19)20)8-11(10)13-5-22-14-6-23-15-12(26(13)14)3-4-21-15/h3-6,10-11,21H,2,7-9H2,1H3,(H,24,27)/t10-,11+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	600	n/a	n/a	n/a	n/a	n/a	n/a
Central China Normal University Curated by ChEMBL					Assay Description Inhibition of JAK2 (unknown origin) by cell based assay				Bioorg Med Chem 27: 2592-2597 (2019) Article DOI: 10.1016/j.bmc.2019.03.048
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM50503287 (ABT-494 | Rinvoq | UPADACITINIB | US10961228, Exam...) Show SMILES CC[C@@H]1CN(C[C@@H]1c1cnc2cnc3[nH]ccc3n12)C(=O)NCC(F)(F)F |r| Show InChI InChI=1S/C17H19F3N6O/c1-2-10-7-25(16(27)24-9-17(18,19)20)8-11(10)13-5-22-14-6-23-15-12(26(13)14)3-4-21-15/h3-6,10-11,21H,2,7-9H2,1H3,(H,24,27)/t10-,11+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	8	n/a	n/a	n/a	n/a	n/a	n/a
Central China Normal University Curated by ChEMBL					Assay Description Inhibition of JAK1 (unknown origin) by cell based assay				Bioorg Med Chem 27: 2592-2597 (2019) Article DOI: 10.1016/j.bmc.2019.03.048
					More data for this Ligand-Target Pair
JAK1 (aa 866-1154) (Homo sapiens (Human))	BDBM50503287 (ABT-494 | Rinvoq | UPADACITINIB | US10961228, Exam...) Show SMILES CC[C@@H]1CN(C[C@@H]1c1cnc2cnc3[nH]ccc3n12)C(=O)NCC(F)(F)F |r| Show InChI InChI=1S/C17H19F3N6O/c1-2-10-7-25(16(27)24-9-17(18,19)20)8-11(10)13-5-22-14-6-23-15-12(26(13)14)3-4-21-15/h3-6,10-11,21H,2,7-9H2,1H3,(H,24,27)/t10-,11+/m1/s1	PDB GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	US Patent	n/a	n/a	5	n/a	n/a	n/a	n/a	n/a	n/a
ASTRAZENECA AB US Patent					Assay Description Enzyme inhibition studies were performed using recombinant JAK1 (amino acids 866-1154, Life Technologies, #PV4774, Carlsbad, Calif.), JAK2 (amino aci...				US Patent US10961228 (2021)
					More data for this Ligand-Target Pair
JAK2 (aa 831-1132) (Homo sapiens (Human))	BDBM50503287 (ABT-494 | Rinvoq | UPADACITINIB | US10961228, Exam...) Show SMILES CC[C@@H]1CN(C[C@@H]1c1cnc2cnc3[nH]ccc3n12)C(=O)NCC(F)(F)F |r| Show InChI InChI=1S/C17H19F3N6O/c1-2-10-7-25(16(27)24-9-17(18,19)20)8-11(10)13-5-22-14-6-23-15-12(26(13)14)3-4-21-15/h3-6,10-11,21H,2,7-9H2,1H3,(H,24,27)/t10-,11+/m1/s1	PDB GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	US Patent	n/a	n/a	64	n/a	n/a	n/a	n/a	n/a	n/a
ASTRAZENECA AB US Patent					Assay Description Enzyme inhibition studies were performed using recombinant JAK1 (amino acids 866-1154, Life Technologies, #PV4774, Carlsbad, Calif.), JAK2 (amino aci...				US Patent US10961228 (2021)
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK2 (Homo sapiens (Human))	BDBM50503287 (ABT-494 | Rinvoq | UPADACITINIB | US10961228, Exam...) Show SMILES CC[C@@H]1CN(C[C@@H]1c1cnc2cnc3[nH]ccc3n12)C(=O)NCC(F)(F)F |r| Show InChI InChI=1S/C17H19F3N6O/c1-2-10-7-25(16(27)24-9-17(18,19)20)8-11(10)13-5-22-14-6-23-15-12(26(13)14)3-4-21-15/h3-6,10-11,21H,2,7-9H2,1H3,(H,24,27)/t10-,11+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	8	n/a	n/a	n/a	n/a	n/a	n/a
Genentech Curated by ChEMBL					Assay Description Inhibition of recombinant JAK2 (unknown origin) in presence of 0.1 mM ATP by alpha-screen assay				J Med Chem 61: 9030-9058 (2018) Article DOI: 10.1021/acs.jmedchem.8b00667
					More data for this Ligand-Target Pair