Compile Data Set for Download or QSAR

Found 650 hits with Last Name = 'jussif' and Initial = 'j'   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kJ/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Tyrosine-protein kinase ITK/TSK (Homo sapiens (Human))	BDBM209866 (PF-06651600 | US11111242, Example 5 | US2023034848...) Show SMILES C[C@H]1CC[C@H](CN1C(=O)C=C)Nc1ncnc2[nH]ccc12 |r| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	0.0269	n/a	n/a	n/a	n/a	n/a	n/a	7.5	n/a
Pfizer Worldwide R&D					Assay Description Assay buffer was 20 mM HEPES, pH 7.5, 10 mM MgCl2, 0.01% BSA, 1 mM DTT, 0.0005% Tween 20, and 2% DMSO. Inactivation kinetic reactions were performed ...				ACS Chem Biol 11: 3442-3451 (2016) Article DOI: 10.1021/acschembio.6b00677 BindingDB Entry DOI: 10.7270/Q2PN94F8
					More data for this Ligand-Target Pair
Tyrosine-protein kinase TXK (Homo sapiens (Human))	BDBM209866 (PF-06651600 | US11111242, Example 5 | US2023034848...) Show SMILES C[C@H]1CC[C@H](CN1C(=O)C=C)Nc1ncnc2[nH]ccc12 |r| Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	0.131	n/a	n/a	n/a	n/a	n/a	n/a	7.5	n/a
Pfizer Worldwide R&D					Assay Description Assay buffer was 20 mM HEPES, pH 7.5, 10 mM MgCl2, 0.01% BSA, 1 mM DTT, 0.0005% Tween 20, and 2% DMSO. Inactivation kinetic reactions were performed ...				ACS Chem Biol 11: 3442-3451 (2016) Article DOI: 10.1021/acschembio.6b00677 BindingDB Entry DOI: 10.7270/Q2PN94F8
					More data for this Ligand-Target Pair
Cytoplasmic tyrosine-protein kinase BMX (Homo sapiens (Human))	BDBM209866 (PF-06651600 | US11111242, Example 5 | US2023034848...) Show SMILES C[C@H]1CC[C@H](CN1C(=O)C=C)Nc1ncnc2[nH]ccc12 |r| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	0.545	n/a	n/a	n/a	n/a	n/a	n/a	7.5	n/a
Pfizer Worldwide R&D					Assay Description Assay buffer was 20 mM HEPES, pH 7.5, 10 mM MgCl2, 0.01% BSA, 1 mM DTT, 0.0005% Tween 20, and 2% DMSO. Inactivation kinetic reactions were performed ...				ACS Chem Biol 11: 3442-3451 (2016) Article DOI: 10.1021/acschembio.6b00677 BindingDB Entry DOI: 10.7270/Q2PN94F8
					More data for this Ligand-Target Pair
Tyrosine-protein kinase Tec (Homo sapiens (Human))	BDBM209866 (PF-06651600 | US11111242, Example 5 | US2023034848...) Show SMILES C[C@H]1CC[C@H](CN1C(=O)C=C)Nc1ncnc2[nH]ccc12 |r| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	0.679	n/a	n/a	n/a	n/a	n/a	n/a	7.5	n/a
Pfizer Worldwide R&D					Assay Description Assay buffer was 20 mM HEPES, pH 7.5, 10 mM MgCl2, 0.01% BSA, 1 mM DTT, 0.0005% Tween 20, and 2% DMSO. Inactivation kinetic reactions were performed ...				ACS Chem Biol 11: 3442-3451 (2016) Article DOI: 10.1021/acschembio.6b00677 BindingDB Entry DOI: 10.7270/Q2PN94F8
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK3 (Homo sapiens (Human))	BDBM209866 (PF-06651600 | US11111242, Example 5 | US2023034848...) Show SMILES C[C@H]1CC[C@H](CN1C(=O)C=C)Nc1ncnc2[nH]ccc12 |r| Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	6.31	n/a	n/a	n/a	n/a	n/a	n/a	7.5	n/a
Pfizer Worldwide R&D					Assay Description Assay buffer was 20 mM HEPES, pH 7.5, 10 mM MgCl2, 0.01% BSA, 1 mM DTT, 0.0005% Tween 20, and 2% DMSO. Inactivation kinetic reactions were performed ...				ACS Chem Biol 11: 3442-3451 (2016) Article DOI: 10.1021/acschembio.6b00677 BindingDB Entry DOI: 10.7270/Q2PN94F8
					More data for this Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK (Homo sapiens (Human))	BDBM209866 (PF-06651600 | US11111242, Example 5 | US2023034848...) Show SMILES C[C@H]1CC[C@H](CN1C(=O)C=C)Nc1ncnc2[nH]ccc12 |r| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	27	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of full length recombinant human GST-tagged cytoplasmic ITK expressed in baculovirus expression system by KT236 probe based TR-FRET assay				J Med Chem 60: 1971-1993 (2017) Article DOI: 10.1021/acs.jmedchem.6b01694 BindingDB Entry DOI: 10.7270/Q2TX3JC2
					More data for this Ligand-Target Pair
Tyrosine-protein kinase Blk (Homo sapiens (Human))	BDBM209866 (PF-06651600 | US11111242, Example 5 | US2023034848...) Show SMILES C[C@H]1CC[C@H](CN1C(=O)C=C)Nc1ncnc2[nH]ccc12 |r| Show InChI	Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	32.4	n/a	n/a	n/a	n/a	n/a	n/a	7.5	n/a
Pfizer Worldwide R&D					Assay Description Assay buffer was 20 mM HEPES, pH 7.5, 10 mM MgCl2, 0.01% BSA, 1 mM DTT, 0.0005% Tween 20, and 2% DMSO. Inactivation kinetic reactions were performed ...				ACS Chem Biol 11: 3442-3451 (2016) Article DOI: 10.1021/acschembio.6b00677 BindingDB Entry DOI: 10.7270/Q2PN94F8
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM209866 (PF-06651600 | US11111242, Example 5 | US2023034848...) Show SMILES C[C@H]1CC[C@H](CN1C(=O)C=C)Nc1ncnc2[nH]ccc12 |r| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	62.3	n/a	n/a	n/a	n/a	n/a	n/a	7.5	n/a
Pfizer Worldwide R&D					Assay Description Assay buffer was 20 mM HEPES, pH 7.5, 10 mM MgCl2, 0.01% BSA, 1 mM DTT, 0.0005% Tween 20, and 2% DMSO. Inactivation kinetic reactions were performed ...				ACS Chem Biol 11: 3442-3451 (2016) Article DOI: 10.1021/acschembio.6b00677 BindingDB Entry DOI: 10.7270/Q2PN94F8
					More data for this Ligand-Target Pair
Tyrosine-protein kinase TXK (Homo sapiens (Human))	BDBM209866 (PF-06651600 | US11111242, Example 5 | US2023034848...) Show SMILES C[C@H]1CC[C@H](CN1C(=O)C=C)Nc1ncnc2[nH]ccc12 |r| Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	131	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of recombinant human N-terminal GST-tagged TXK using GEPLYWSFPAKKK as substrate measured every 60 secs for 1 hr by PK/LDH coupled spectrop...				J Med Chem 60: 1971-1993 (2017) Article DOI: 10.1021/acs.jmedchem.6b01694 BindingDB Entry DOI: 10.7270/Q2TX3JC2
					More data for this Ligand-Target Pair
Cytoplasmic tyrosine-protein kinase BMX (Homo sapiens (Human))	BDBM209866 (PF-06651600 | US11111242, Example 5 | US2023034848...) Show SMILES C[C@H]1CC[C@H](CN1C(=O)C=C)Nc1ncnc2[nH]ccc12 |r| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	545	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of full length recombinant human His-tagged cytoplasmic BMX expressed in baculovirus expression system by KT236 probe based TR-FRET assay				J Med Chem 60: 1971-1993 (2017) Article DOI: 10.1021/acs.jmedchem.6b01694 BindingDB Entry DOI: 10.7270/Q2TX3JC2
					More data for this Ligand-Target Pair
Tyrosine-protein kinase Tec (Homo sapiens (Human))	BDBM209866 (PF-06651600 | US11111242, Example 5 | US2023034848...) Show SMILES C[C@H]1CC[C@H](CN1C(=O)C=C)Nc1ncnc2[nH]ccc12 |r| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	679	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of full length human His-tagged TEC by KT178 probe based TR-FRET assay				J Med Chem 60: 1971-1993 (2017) Article DOI: 10.1021/acs.jmedchem.6b01694 BindingDB Entry DOI: 10.7270/Q2TX3JC2
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK3 (Homo sapiens (Human))	BDBM209866 (PF-06651600 | US11111242, Example 5 | US2023034848...) Show SMILES C[C@H]1CC[C@H](CN1C(=O)C=C)Nc1ncnc2[nH]ccc12 |r| Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	6.31E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of recombinant human GST-tagged cytoplasmic JAK3 catalytic domain (781 to 1124 residues) expressed in baculovirus expression system by KT2...				J Med Chem 60: 1971-1993 (2017) Article DOI: 10.1021/acs.jmedchem.6b01694 BindingDB Entry DOI: 10.7270/Q2TX3JC2
					More data for this Ligand-Target Pair
Tyrosine-protein kinase Blk (Homo sapiens (Human))	BDBM209866 (PF-06651600 | US11111242, Example 5 | US2023034848...) Show SMILES C[C@H]1CC[C@H](CN1C(=O)C=C)Nc1ncnc2[nH]ccc12 |r| Show InChI	Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	3.24E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of full length recombinant human His-tagged cytoplasmic BLK expressed in baculovirus expression system by KT236 probe based TR-FRET assay				J Med Chem 60: 1971-1993 (2017) Article DOI: 10.1021/acs.jmedchem.6b01694 BindingDB Entry DOI: 10.7270/Q2TX3JC2
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM209866 (PF-06651600 | US11111242, Example 5 | US2023034848...) Show SMILES C[C@H]1CC[C@H](CN1C(=O)C=C)Nc1ncnc2[nH]ccc12 |r| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	6.23E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of full length recombinant human His-tagged cytoplasmic BTK expressed in baculovirus expression system by KT236 probe based TR-FRET assay				J Med Chem 60: 1971-1993 (2017) Article DOI: 10.1021/acs.jmedchem.6b01694 BindingDB Entry DOI: 10.7270/Q2TX3JC2
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK3 (Homo sapiens (Human))	BDBM209866 (PF-06651600 | US11111242, Example 5 | US2023034848...) Show SMILES C[C@H]1CC[C@H](CN1C(=O)C=C)Nc1ncnc2[nH]ccc12 |r| Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.300	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of recombinant human GST-tagged cytoplasmic JAK3 catalytic domain (781 to 1124 residues) expressed in baculovirus expression system using ...				J Med Chem 60: 1971-1993 (2017) Article DOI: 10.1021/acs.jmedchem.6b01694 BindingDB Entry DOI: 10.7270/Q2TX3JC2
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK3 (Homo sapiens (Human))	BDBM50501537 (CHEMBL4085582) Show SMILES C=CC(=O)Nc1cccc(c1)-c1ncnc2[nH]ccc12 Show InChI InChI=1S/C15H12N4O/c1-2-13(20)19-11-5-3-4-10(8-11)14-12-6-7-16-15(12)18-9-17-14/h2-9H,1H2,(H,19,20)(H,16,17,18)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.300	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of recombinant human GST-tagged cytoplasmic JAK3 catalytic domain (781 to 1124 residues) expressed in baculovirus expression system using ...				J Med Chem 60: 1971-1993 (2017) Article DOI: 10.1021/acs.jmedchem.6b01694 BindingDB Entry DOI: 10.7270/Q2TX3JC2
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK3 (Homo sapiens (Human))	BDBM209866 (PF-06651600 | US11111242, Example 5 | US2023034848...) Show SMILES C[C@H]1CC[C@H](CN1C(=O)C=C)Nc1ncnc2[nH]ccc12 |r| Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.346	n/a	n/a	n/a	n/a	7.4	25
Pfizer Worldwide R&D					Assay Description Test compounds were solubilized in dimethyl sulfoxide (DMSO) to a stock concentration of 30 mM. Compounds were diluted in DMSO to create an 11-point ...				ACS Chem Biol 11: 3442-3451 (2016) Article DOI: 10.1021/acschembio.6b00677 BindingDB Entry DOI: 10.7270/Q2PN94F8
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK3 (Homo sapiens (Human))	BDBM50501536 (CHEMBL4064018) Show SMILES [H][C@]12CCN(c3ncnc4[nH]ccc34)[C@@]1([H])CN(CC2)C(=O)C=C |r| Show InChI InChI=1S/C16H19N5O/c1-2-14(22)20-7-4-11-5-8-21(13(11)9-20)16-12-3-6-17-15(12)18-10-19-16/h2-3,6,10-11,13H,1,4-5,7-9H2,(H,17,18,19)/t11-,13-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.400	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of recombinant human GST-tagged cytoplasmic JAK3 catalytic domain (781 to 1124 residues) expressed in baculovirus expression system using ...				J Med Chem 60: 1971-1993 (2017) Article DOI: 10.1021/acs.jmedchem.6b01694 BindingDB Entry DOI: 10.7270/Q2TX3JC2
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK3 (Homo sapiens (Human))	BDBM316524 (US11111242, Example 12 | US9617258, Example 12) Show SMILES C=CC(=O)N1CCC[C@H](C1)Nc1ncnc2[nH]ccc12 |r| Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.700	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of recombinant human GST-tagged cytoplasmic JAK3 catalytic domain (781 to 1124 residues) expressed in baculovirus expression system using ...				J Med Chem 60: 1971-1993 (2017) Article DOI: 10.1021/acs.jmedchem.6b01694 BindingDB Entry DOI: 10.7270/Q2TX3JC2
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK3 (Homo sapiens (Human))	BDBM50193995 (3-((3R,4R)-4-methyl-3-(methyl(7H-pyrrolo[2,3-d]pyr...) Show SMILES C[C@@H]1CCN(C[C@@H]1N(C)c1ncnc2[nH]ccc12)C(=O)CC#N |r| Show InChI InChI=1S/C16H20N6O/c1-11-5-8-22(14(23)3-6-17)9-13(11)21(2)16-12-4-7-18-15(12)19-10-20-16/h4,7,10-11,13H,3,5,8-9H2,1-2H3,(H,18,19,20)/t11-,13+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	0.960	n/a	n/a	n/a	n/a	7.4	25
Pfizer Worldwide R&D					Assay Description Test compounds were solubilized in dimethyl sulfoxide (DMSO) to a stock concentration of 30 mM. Compounds were diluted in DMSO to create an 11-point ...				ACS Chem Biol 11: 3442-3451 (2016) Article DOI: 10.1021/acschembio.6b00677 BindingDB Entry DOI: 10.7270/Q2PN94F8
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM159756 (PF-02384554 | US10966980, Example 8 | US9035074, 8) Show SMILES CN([C@@H]1C[C@@H](C1)NS(=O)(=O)c1cc(ccn1)C#N)c1ncnc2[nH]ccc12 |r,wD:2.1,4.6,(-5.61,1.61,;-4.28,.84,;-2.94,1.61,;-2.55,3.09,;-1.06,2.69,;-1.46,1.21,;.28,3.47,;1.61,2.69,;.52,1.61,;2.7,3.78,;2.94,1.93,;2.94,.38,;4.28,-.38,;5.61,.38,;5.61,1.93,;4.28,2.69,;4.28,-1.92,;4.28,-3.46,;-4.28,-.7,;-5.61,-1.47,;-5.61,-3.01,;-4.28,-3.78,;-2.94,-3.01,;-1.48,-3.49,;-.57,-2.24,;-1.48,-1,;-2.94,-1.47,)| Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1	n/a	n/a	n/a	n/a	7.4	25
Pfizer Worldwide R&D					Assay Description Test compounds were solubilized in dimethyl sulfoxide (DMSO) to a stock concentration of 30 mM. Compounds were diluted in DMSO to create an 11-point ...				ACS Chem Biol 11: 3442-3451 (2016) Article DOI: 10.1021/acschembio.6b00677 BindingDB Entry DOI: 10.7270/Q2PN94F8
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM50193995 (3-((3R,4R)-4-methyl-3-(methyl(7H-pyrrolo[2,3-d]pyr...) Show SMILES C[C@@H]1CCN(C[C@@H]1N(C)c1ncnc2[nH]ccc12)C(=O)CC#N |r| Show InChI InChI=1S/C16H20N6O/c1-11-5-8-22(14(23)3-6-17)9-13(11)21(2)16-12-4-7-18-15(12)19-10-20-16/h4,7,10-11,13H,3,5,8-9H2,1-2H3,(H,18,19,20)/t11-,13+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	2.60	n/a	n/a	n/a	n/a	7.4	25
Pfizer Worldwide R&D					Assay Description Test compounds were solubilized in dimethyl sulfoxide (DMSO) to a stock concentration of 30 mM. Compounds were diluted in DMSO to create an 11-point ...				ACS Chem Biol 11: 3442-3451 (2016) Article DOI: 10.1021/acschembio.6b00677 BindingDB Entry DOI: 10.7270/Q2PN94F8
					More data for this Ligand-Target Pair				3D Structure (crystal)
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM159756 (PF-02384554 | US10966980, Example 8 | US9035074, 8) Show SMILES CN([C@@H]1C[C@@H](C1)NS(=O)(=O)c1cc(ccn1)C#N)c1ncnc2[nH]ccc12 |r,wD:2.1,4.6,(-5.61,1.61,;-4.28,.84,;-2.94,1.61,;-2.55,3.09,;-1.06,2.69,;-1.46,1.21,;.28,3.47,;1.61,2.69,;.52,1.61,;2.7,3.78,;2.94,1.93,;2.94,.38,;4.28,-.38,;5.61,.38,;5.61,1.93,;4.28,2.69,;4.28,-1.92,;4.28,-3.46,;-4.28,-.7,;-5.61,-1.47,;-5.61,-3.01,;-4.28,-3.78,;-2.94,-3.01,;-1.48,-3.49,;-.57,-2.24,;-1.48,-1,;-2.94,-1.47,)| Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.70	n/a	n/a	n/a	n/a	7.4	25
Pfizer Worldwide R&D					Assay Description Test compounds were solubilized in dimethyl sulfoxide (DMSO) to a stock concentration of 30 mM. Compounds were diluted in DMSO to create an 11-point ...				ACS Chem Biol 11: 3442-3451 (2016) Article DOI: 10.1021/acschembio.6b00677 BindingDB Entry DOI: 10.7270/Q2PN94F8
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM50243852 (CHEMBL4103698) Show SMILES CN([C@@H]1C[C@@H](C1)NS(=O)(=O)c1ccc(F)cc1)c1ncnc2[nH]ccc12 |r,wD:2.1,4.6,(6.1,-10.71,;7.44,-11.48,;8.77,-10.7,;9.16,-9.21,;10.65,-9.6,;10.25,-11.09,;11.98,-8.83,;13.3,-9.59,;14.06,-10.92,;12.53,-10.91,;14.64,-8.82,;15.97,-9.6,;17.31,-8.83,;17.31,-7.29,;18.64,-6.52,;15.97,-6.52,;14.64,-7.29,;7.44,-13.01,;6.12,-13.78,;6.11,-15.33,;7.45,-16.1,;8.79,-15.32,;10.25,-15.78,;11.15,-14.53,;10.24,-13.29,;8.78,-13.78,)| Show InChI InChI=1S/C17H18FN5O2S/c1-23(17-15-6-7-19-16(15)20-10-21-17)13-8-12(9-13)22-26(24,25)14-4-2-11(18)3-5-14/h2-7,10,12-13,22H,8-9H2,1H3,(H,19,20,21)/t12-,13+	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of recombinant human JAK1 using 5'FAM-KKSRGDYMTMQID as substrate in presence of 1 mM ATP by mobility shift assay				J Med Chem 61: 1130-1152 (2018) Article DOI: 10.1021/acs.jmedchem.7b01598 BindingDB Entry DOI: 10.7270/Q2D79DTW
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK2 (Homo sapiens (Human))	BDBM50193995 (3-((3R,4R)-4-methyl-3-(methyl(7H-pyrrolo[2,3-d]pyr...) Show SMILES C[C@@H]1CCN(C[C@@H]1N(C)c1ncnc2[nH]ccc12)C(=O)CC#N |r| Show InChI InChI=1S/C16H20N6O/c1-11-5-8-22(14(23)3-6-17)9-13(11)21(2)16-12-4-7-18-15(12)19-10-20-16/h4,7,10-11,13H,3,5,8-9H2,1-2H3,(H,18,19,20)/t11-,13+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	3.10	n/a	n/a	n/a	n/a	7.4	25
Pfizer Worldwide R&D					Assay Description Test compounds were solubilized in dimethyl sulfoxide (DMSO) to a stock concentration of 30 mM. Compounds were diluted in DMSO to create an 11-point ...				ACS Chem Biol 11: 3442-3451 (2016) Article DOI: 10.1021/acschembio.6b00677 BindingDB Entry DOI: 10.7270/Q2PN94F8
					More data for this Ligand-Target Pair				3D Structure (crystal)
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM50021656 (BARICITINIB | INCB-028050 | LY-3009104 | US1011290...) Show SMILES CCS(=O)(=O)N1CC(CC#N)(C1)n1cc(cn1)-c1ncnc2[nH]ccc12 Show InChI InChI=1S/C16H17N7O2S/c1-2-26(24,25)22-9-16(10-22,4-5-17)23-8-12(7-21-23)14-13-3-6-18-15(13)20-11-19-14/h3,6-8,11H,2,4,9-10H2,1H3,(H,18,19,20)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of recombinant human JAK1 using 5'FAM-KKSRGDYMTMQID as substrate in presence of 1 mM ATP by mobility shift assay				J Med Chem 61: 1130-1152 (2018) Article DOI: 10.1021/acs.jmedchem.7b01598 BindingDB Entry DOI: 10.7270/Q2D79DTW
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM50243810 (CHEMBL4093955) Show SMILES CN(CC1CC1)S(=O)(=O)C[C@H]1C[C@H](C1)N(C)c1ncnc2[nH]ccc12 |r,wD:12.15,10.10,(14.93,-10.76,;14.93,-12.3,;16.27,-13.08,;17.6,-12.32,;19.14,-12.32,;18.38,-10.98,;13.59,-13.07,;14.35,-14.4,;12.82,-14.39,;12.26,-12.31,;10.93,-13.08,;9.44,-12.69,;9.05,-14.18,;10.53,-14.57,;7.72,-14.96,;6.38,-14.19,;7.72,-16.5,;6.39,-17.27,;6.39,-18.81,;7.72,-19.58,;9.06,-18.8,;10.53,-19.27,;11.43,-18.02,;10.52,-16.78,;9.06,-17.26,)| Show InChI InChI=1S/C17H25N5O2S/c1-21(9-12-3-4-12)25(23,24)10-13-7-14(8-13)22(2)17-15-5-6-18-16(15)19-11-20-17/h5-6,11-14H,3-4,7-10H2,1-2H3,(H,18,19,20)/t13-,14+	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description In vitro inhibitory activity against human AchE (Acetylcholinesterase)				J Med Chem 61: 1130-1152 (2018) Article DOI: 10.1021/acs.jmedchem.7b01598 BindingDB Entry DOI: 10.7270/Q2D79DTW
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM50243869 (CHEMBL4101374) Show SMILES CN([C@@H]1C[C@@H](C1)NS(=O)(=O)c1ccccc1)c1ncnc2[nH]ccc12 |r,wD:2.1,4.6,(4.65,-10.97,;5.99,-11.74,;7.32,-10.96,;7.71,-9.46,;9.2,-9.86,;8.81,-11.35,;10.53,-9.08,;11.86,-9.85,;12.62,-11.18,;11.09,-11.17,;13.2,-9.08,;14.53,-9.85,;15.86,-9.08,;15.86,-7.53,;14.51,-6.77,;13.19,-7.55,;5.99,-13.28,;4.66,-14.05,;4.66,-15.59,;6,-16.36,;7.34,-15.58,;8.81,-16.05,;9.71,-14.8,;8.79,-13.55,;7.33,-14.04,)| Show InChI InChI=1S/C17H19N5O2S/c1-22(17-15-7-8-18-16(15)19-11-20-17)13-9-12(10-13)21-25(23,24)14-5-3-2-4-6-14/h2-8,11-13,21H,9-10H2,1H3,(H,18,19,20)/t12-,13+	PDB 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
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of recombinant human JAK1 using 5'FAM-KKSRGDYMTMQID as substrate in presence of 1 mM ATP by mobility shift assay				J Med Chem 61: 1130-1152 (2018) Article DOI: 10.1021/acs.jmedchem.7b01598 BindingDB Entry DOI: 10.7270/Q2D79DTW
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM50542404 (CHEMBL4644578) Show SMILES [H][C@@]12CN(C[C@]1(NC(=O)[C@@H]1C[C@H]1C#N)[C@@H]2C)c1nc(Nc2cnn(CCO)c2)ncc1F |r| Show InChI InChI=1S/C20H23FN8O2/c1-11-15-9-28(10-20(11,15)27-18(31)14-4-12(14)5-22)17-16(21)7-23-19(26-17)25-13-6-24-29(8-13)2-3-30/h6-8,11-12,14-15,30H,2-4,9-10H2,1H3,(H,27,31)(H,23,25,26)/t11-,12+,14-,15+,20+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	6	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of human recombinant JAK1 assessed as level of phosphorylation in presence of peptide substrate 5FAM-KKSRGDYMTMQUID and ATP by mobility sh...				Bioorg Med Chem 28: (2020) Article DOI: 10.1016/j.bmc.2020.115481 BindingDB Entry DOI: 10.7270/Q25Q50NT
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM50355501 (INCB-018424 | RUXOLITINIB | RUXOLITINIB PHOSPHATE ...) Show SMILES N#CC[C@H](C1CCCC1)n1cc(cn1)-c1ncnc2[nH]ccc12 |r| Show InChI InChI=1S/C17H18N6/c18-7-5-15(12-3-1-2-4-12)23-10-13(9-22-23)16-14-6-8-19-17(14)21-11-20-16/h6,8-12,15H,1-5H2,(H,19,20,21)/t15-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE PC cid PC sid PDB UniChem Patents Similars	DrugBank Article PubMed	n/a	n/a	6	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of recombinant human JAK1 using 5'FAM-KKSRGDYMTMQID as substrate in presence of 1 mM ATP by mobility shift assay				J Med Chem 61: 1130-1152 (2018) Article DOI: 10.1021/acs.jmedchem.7b01598 BindingDB Entry DOI: 10.7270/Q2D79DTW
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK2 (Homo sapiens (Human))	BDBM50021656 (BARICITINIB | INCB-028050 | LY-3009104 | US1011290...) Show SMILES CCS(=O)(=O)N1CC(CC#N)(C1)n1cc(cn1)-c1ncnc2[nH]ccc12 Show InChI InChI=1S/C16H17N7O2S/c1-2-26(24,25)22-9-16(10-22,4-5-17)23-8-12(7-21-23)14-13-3-6-18-15(13)20-11-19-14/h3,6-8,11H,2,4,9-10H2,1H3,(H,18,19,20)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	7	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of recombinant human JAK2 using FITC-KGGEEEEYFELVKK as substrate in presence of 1 mM ATP by mobility shift assay				J Med Chem 61: 1130-1152 (2018) Article DOI: 10.1021/acs.jmedchem.7b01598 BindingDB Entry DOI: 10.7270/Q2D79DTW
					More data for this Ligand-Target Pair				3D Structure (crystal)
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM50243837 (CHEMBL4079179) Show SMILES CN([C@@H]1C[C@@H](C1)NS(=O)(=O)CCCC(F)(F)F)c1ncnc2[nH]ccc12 |r,wD:2.1,4.6,(6.04,-12.03,;7.37,-12.79,;8.7,-12.02,;9.1,-10.52,;10.58,-10.92,;10.19,-12.41,;11.92,-10.14,;13.24,-10.9,;14.01,-12.23,;12.47,-12.23,;14.58,-10.13,;15.92,-10.91,;17.25,-10.14,;18.58,-10.91,;19.92,-10.14,;18.58,-12.45,;19.91,-11.68,;7.38,-14.33,;6.05,-15.1,;6.05,-16.65,;7.38,-17.42,;8.72,-16.64,;10.19,-17.11,;11.09,-15.85,;10.18,-14.61,;8.71,-15.1,)| Show InChI InChI=1S/C15H20F3N5O2S/c1-23(14-12-3-5-19-13(12)20-9-21-14)11-7-10(8-11)22-26(24,25)6-2-4-15(16,17)18/h3,5,9-11,22H,2,4,6-8H2,1H3,(H,19,20,21)/t10-,11+	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	8	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of recombinant human JAK1 using 5'FAM-KKSRGDYMTMQID as substrate in presence of 1 mM ATP by mobility shift assay				J Med Chem 61: 1130-1152 (2018) Article DOI: 10.1021/acs.jmedchem.7b01598 BindingDB Entry DOI: 10.7270/Q2D79DTW
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK2 (Homo sapiens (Human))	BDBM50355501 (INCB-018424 | RUXOLITINIB | RUXOLITINIB PHOSPHATE ...) Show SMILES N#CC[C@H](C1CCCC1)n1cc(cn1)-c1ncnc2[nH]ccc12 |r| Show InChI InChI=1S/C17H18N6/c18-7-5-15(12-3-1-2-4-12)23-10-13(9-22-23)16-14-6-8-19-17(14)21-11-20-16/h6,8-12,15H,1-5H2,(H,19,20,21)/t15-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE PC cid PC sid PDB UniChem Patents Similars	DrugBank PDB Article PubMed	n/a	n/a	9	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of recombinant human JAK2 using FITC-KGGEEEEYFELVKK as substrate in presence of 1 mM ATP by mobility shift assay				J Med Chem 61: 1130-1152 (2018) Article DOI: 10.1021/acs.jmedchem.7b01598 BindingDB Entry DOI: 10.7270/Q2D79DTW
					More data for this Ligand-Target Pair				3D Structure (crystal)
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM159779 (US10966980, Example 30 | US9035074, 30) Show SMILES CCCCS(=O)(=O)C[C@H]1C[C@H](C1)N(C)c1ncnc2[nH]ccc12 |r,wD:10.12,8.7,(5.98,3.24,;4.65,4.01,;3.32,3.24,;1.98,4.01,;.65,3.24,;-.12,1.91,;1.74,2.15,;-.69,4.01,;-1.78,2.92,;-3.32,2.92,;-3.32,1.38,;-1.78,1.38,;-4.65,.61,;-5.98,1.38,;-4.65,-.93,;-5.98,-1.7,;-5.98,-3.24,;-4.65,-4.01,;-3.32,-3.24,;-1.85,-3.72,;-.95,-2.47,;-1.85,-1.22,;-3.32,-1.7,)| Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	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
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of recombinant human JAK1 using 5'FAM-KKSRGDYMTMQID as substrate in presence of 1 mM ATP by mobility shift assay				J Med Chem 61: 1130-1152 (2018) Article DOI: 10.1021/acs.jmedchem.7b01598 BindingDB Entry DOI: 10.7270/Q2D79DTW
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM50243813 (CHEMBL4068319) Show SMILES CN([C@@H]1C[C@@H](C1)NS(=O)(=O)CC1CCC1)c1ncnc2[nH]ccc12 |r,wD:2.1,4.6,(5.93,-12.31,;7.26,-13.07,;8.6,-12.3,;8.99,-10.8,;10.48,-11.2,;10.08,-12.69,;11.81,-10.42,;13.14,-11.19,;13.9,-12.52,;12.37,-12.51,;14.48,-10.42,;15.81,-11.19,;16.2,-12.67,;17.69,-12.28,;17.29,-10.79,;7.27,-14.61,;5.94,-15.39,;5.94,-16.93,;7.27,-17.7,;8.61,-16.92,;10.08,-17.39,;10.98,-16.14,;10.07,-14.89,;8.6,-15.38,)| Show InChI InChI=1S/C16H23N5O2S/c1-21(16-14-5-6-17-15(14)18-10-19-16)13-7-12(8-13)20-24(22,23)9-11-3-2-4-11/h5-6,10-13,20H,2-4,7-9H2,1H3,(H,17,18,19)/t12-,13+	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibitory activity of the Compound was tested against HIV protease enzyme.				J Med Chem 61: 1130-1152 (2018) Article DOI: 10.1021/acs.jmedchem.7b01598 BindingDB Entry DOI: 10.7270/Q2D79DTW
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM50243908 (CHEMBL4103586 | US10966980, Example 221) Show SMILES CN([C@@H]1C[C@H](CS(=O)(=O)c2ccccc2)C1)c1ncnc2[nH]ccc12 |r,wD:2.1,4.4,(6.34,-12.52,;7.67,-13.29,;9,-12.51,;9.39,-11.02,;10.88,-11.41,;12.21,-10.64,;13.54,-11.4,;14.3,-12.73,;12.77,-12.72,;14.87,-10.63,;16.2,-11.41,;17.54,-10.64,;17.54,-9.1,;16.2,-8.33,;14.87,-9.1,;10.49,-12.9,;7.68,-14.82,;6.35,-15.59,;6.35,-17.14,;7.68,-17.91,;9.02,-17.13,;10.49,-17.6,;11.39,-16.34,;10.47,-15.1,;9.01,-15.59,)| Show InChI InChI=1S/C18H20N4O2S/c1-22(18-16-7-8-19-17(16)20-12-21-18)14-9-13(10-14)11-25(23,24)15-5-3-2-4-6-15/h2-8,12-14H,9-11H2,1H3,(H,19,20,21)/t13-,14+	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of recombinant human JAK1 using 5'FAM-KKSRGDYMTMQID as substrate in presence of 1 mM ATP by mobility shift assay				J Med Chem 61: 1130-1152 (2018) Article DOI: 10.1021/acs.jmedchem.7b01598 BindingDB Entry DOI: 10.7270/Q2D79DTW
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM50243909 (CHEMBL4066876) Show SMILES CN([C@@H]1C[C@H](CS(=O)(=O)NCC2CC2)C1)c1ncnc2[nH]ccc12 |r,wD:2.1,4.4,(6.35,-12.54,;7.68,-13.31,;9.01,-12.53,;9.41,-11.04,;10.9,-11.43,;12.23,-10.66,;13.56,-11.42,;14.32,-12.75,;12.79,-12.74,;14.89,-10.65,;16.23,-11.42,;17.56,-10.65,;19.1,-10.65,;18.33,-9.31,;10.5,-12.92,;7.69,-14.85,;6.36,-15.62,;6.36,-17.16,;7.69,-17.93,;9.03,-17.15,;10.5,-17.62,;11.4,-16.37,;10.49,-15.13,;9.02,-15.61,)| Show InChI InChI=1S/C16H23N5O2S/c1-21(16-14-4-5-17-15(14)18-10-19-16)13-6-12(7-13)9-24(22,23)20-8-11-2-3-11/h4-5,10-13,20H,2-3,6-9H2,1H3,(H,17,18,19)/t12-,13+	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents	Article PubMed	n/a	n/a	11	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of recombinant human JAK1 using 5'FAM-KKSRGDYMTMQID as substrate in presence of 1 mM ATP by mobility shift assay				J Med Chem 61: 1130-1152 (2018) Article DOI: 10.1021/acs.jmedchem.7b01598 BindingDB Entry DOI: 10.7270/Q2D79DTW
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM419652 (US10463675, Example 95 | US10980815, Ex. No. 95 | ...) Show SMILES C[C@@H]1[C@@H]2CN(C[C@]12NC(=O)[C@@H]1C[C@H]1C#N)c1nc(Nc2cnn(C)c2)ncc1F |r| Show InChI InChI=1S/C19H21FN8O/c1-10-14-8-28(9-19(10,14)26-17(29)13-3-11(13)4-21)16-15(20)6-22-18(25-16)24-12-5-23-27(2)7-12/h5-7,10-11,13-14H,3,8-9H2,1-2H3,(H,26,29)(H,22,24,25)/t10-,11+,13-,14+,19+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	11	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of human recombinant JAK1 assessed as level of phosphorylation in presence of peptide substrate 5FAM-KKSRGDYMTMQUID and ATP by mobility sh...				Bioorg Med Chem 28: (2020) Article DOI: 10.1016/j.bmc.2020.115481 BindingDB Entry DOI: 10.7270/Q25Q50NT
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM50243904 (CHEMBL4103435) Show SMILES CN([C@@H]1C[C@@H](C1)NS(=O)(=O)CCC(F)(F)F)c1ncnc2[nH]ccc12 |r,wD:2.1,4.6,(7.09,-13.36,;8.42,-14.12,;9.75,-13.35,;10.15,-11.85,;11.64,-12.25,;11.24,-13.74,;12.97,-11.47,;14.3,-12.23,;15.06,-13.56,;13.52,-13.56,;15.63,-11.46,;16.97,-12.24,;18.3,-11.47,;19.63,-12.24,;18.3,-9.93,;19.63,-10.69,;8.43,-15.66,;7.1,-16.43,;7.1,-17.98,;8.43,-18.75,;9.77,-17.97,;11.24,-18.44,;12.14,-17.18,;11.23,-15.94,;9.76,-16.43,)| Show InChI InChI=1S/C14H18F3N5O2S/c1-22(13-11-2-4-18-12(11)19-8-20-13)10-6-9(7-10)21-25(23,24)5-3-14(15,16)17/h2,4,8-10,21H,3,5-7H2,1H3,(H,18,19,20)/t9-,10+	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	11	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of recombinant human JAK1 using 5'FAM-KKSRGDYMTMQID as substrate in presence of 1 mM ATP by mobility shift assay				J Med Chem 61: 1130-1152 (2018) Article DOI: 10.1021/acs.jmedchem.7b01598 BindingDB Entry DOI: 10.7270/Q2D79DTW
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM50243811 (CHEMBL4087961) Show SMILES CCCCS(=O)(=O)N[C@H]1C[C@H](C1)N(C)c1ncnc2[nH]ccc12 |r,wD:10.12,8.7,(18.14,-11.53,;16.81,-10.76,;15.47,-11.53,;14.14,-10.76,;12.8,-11.53,;13.56,-12.86,;12.03,-12.85,;11.47,-10.77,;10.14,-11.54,;8.65,-11.14,;8.26,-12.64,;9.75,-13.03,;6.93,-13.42,;5.59,-12.65,;6.93,-14.96,;5.61,-15.73,;5.6,-17.27,;6.94,-18.04,;8.28,-17.26,;9.75,-17.73,;10.65,-16.48,;9.73,-15.23,;8.27,-15.72,)| Show InChI InChI=1S/C15H23N5O2S/c1-3-4-7-23(21,22)19-11-8-12(9-11)20(2)15-13-5-6-16-14(13)17-10-18-15/h5-6,10-12,19H,3-4,7-9H2,1-2H3,(H,16,17,18)/t11-,12+	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	12	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of recombinant human JAK1 using 5'FAM-KKSRGDYMTMQID as substrate in presence of 1 mM ATP by mobility shift assay				J Med Chem 61: 1130-1152 (2018) Article DOI: 10.1021/acs.jmedchem.7b01598 BindingDB Entry DOI: 10.7270/Q2D79DTW
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM330002 (US10463675, Example 85 | US10980815, Ex. No. 85 | ...) Show SMILES Cn1cc(Nc2nccc(n2)N2C[C@@H]3CC[C@H](C2)N3C(=O)NCC#N)cn1 |r,THB:19:18:11.12.17:15.14| Show InChI InChI=1S/C17H21N9O/c1-24-9-12(8-21-24)22-16-19-6-4-15(23-16)25-10-13-2-3-14(11-25)26(13)17(27)20-7-5-18/h4,6,8-9,13-14H,2-3,7,10-11H2,1H3,(H,20,27)(H,19,22,23)/t13-,14+	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	13	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of human JAK1 using fluorescence labeled peptide as substrate and using 1 mM ATP by microfluidic based mobility shift assay				J Med Chem 61: 8597-8612 (2018) Article DOI: 10.1021/acs.jmedchem.8b00917 BindingDB Entry DOI: 10.7270/Q20C507F
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM330002 (US10463675, Example 85 | US10980815, Ex. No. 85 | ...) Show SMILES Cn1cc(Nc2nccc(n2)N2C[C@@H]3CC[C@H](C2)N3C(=O)NCC#N)cn1 |r,THB:19:18:11.12.17:15.14| Show InChI InChI=1S/C17H21N9O/c1-24-9-12(8-21-24)22-16-19-6-4-15(23-16)25-10-13-2-3-14(11-25)26(13)17(27)20-7-5-18/h4,6,8-9,13-14H,2-3,7,10-11H2,1H3,(H,20,27)(H,19,22,23)/t13-,14+	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	13	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of human JAK1 using fluorescence labeled peptide as substrate and using 1 mM ATP by microfluidic based mobility shift assay				J Med Chem 61: 8597-8612 (2018) Article DOI: 10.1021/acs.jmedchem.8b00917 BindingDB Entry DOI: 10.7270/Q20C507F
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM159749 (US10966980, Example 3 | US9035074, 3) Show SMILES CC(C)CS(=O)(=O)N[C@H]1C[C@H](C1)N(C)c1ncnc2[nH]ccc12 |r,wD:10.12,8.7,(5.44,2.67,;3.95,2.27,;3.55,.79,;2.86,3.36,;1.37,2.96,;1.37,4.5,;-.11,3.36,;.97,1.48,;-.51,1.08,;-1.85,1.85,;-2.62,.51,;-1.28,-.26,;-4.1,.12,;-5.19,1.2,;-4.1,-1.42,;-5.44,-2.19,;-5.44,-3.73,;-4.1,-4.5,;-2.77,-3.73,;-1.31,-4.21,;-.4,-2.96,;-1.31,-1.72,;-2.77,-2.19,)| Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	14	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of recombinant human JAK1 using 5'FAM-KKSRGDYMTMQID as substrate in presence of 1 mM ATP by mobility shift assay				J Med Chem 61: 1130-1152 (2018) Article DOI: 10.1021/acs.jmedchem.7b01598 BindingDB Entry DOI: 10.7270/Q2D79DTW
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM50243841 (CHEMBL4077614) Show SMILES CN([C@@H]1C[C@@H](C1)NS(=O)(=O)N1CCCCC1)c1ncnc2[nH]ccc12 |r,wD:2.1,4.6,(6.14,-13.71,;7.47,-14.47,;8.8,-13.7,;9.19,-12.21,;10.68,-12.6,;10.28,-14.09,;12.01,-11.83,;13.33,-12.59,;14.09,-13.91,;12.56,-13.91,;14.67,-11.82,;16.01,-12.6,;17.34,-11.84,;17.35,-10.3,;16.02,-9.52,;14.67,-10.28,;7.47,-16.01,;6.15,-16.78,;6.15,-18.32,;7.48,-19.09,;8.82,-18.31,;10.28,-18.78,;11.18,-17.53,;10.27,-16.29,;8.81,-16.77,)| Show InChI InChI=1S/C16H24N6O2S/c1-21(16-14-5-6-17-15(14)18-11-19-16)13-9-12(10-13)20-25(23,24)22-7-3-2-4-8-22/h5-6,11-13,20H,2-4,7-10H2,1H3,(H,17,18,19)/t12-,13+	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	14	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of recombinant human JAK1 using 5'FAM-KKSRGDYMTMQID as substrate in presence of 1 mM ATP by mobility shift assay				J Med Chem 61: 1130-1152 (2018) Article DOI: 10.1021/acs.jmedchem.7b01598 BindingDB Entry DOI: 10.7270/Q2D79DTW
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM50529618 (CHEMBL4526032) Show SMILES [H][C@]12CC[C@]([H])(CN(C1)c1ccnc(Nc3cnn(C)c3)n1)N2C(=O)NCC(F)(F)F |r| Show InChI InChI=1S/C17H21F3N8O/c1-26-7-11(6-23-26)24-15-21-5-4-14(25-15)27-8-12-2-3-13(9-27)28(12)16(29)22-10-17(18,19)20/h4-7,12-13H,2-3,8-10H2,1H3,(H,22,29)(H,21,24,25)/t12-,13-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	14	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of human JAK1 using fluorescence labeled peptide as substrate and using 1 mM ATP by microfluidic based mobility shift assay				J Med Chem 61: 8597-8612 (2018) Article DOI: 10.1021/acs.jmedchem.8b00917 BindingDB Entry DOI: 10.7270/Q20C507F
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM50529618 (CHEMBL4526032) Show SMILES [H][C@]12CC[C@]([H])(CN(C1)c1ccnc(Nc3cnn(C)c3)n1)N2C(=O)NCC(F)(F)F |r| Show InChI InChI=1S/C17H21F3N8O/c1-26-7-11(6-23-26)24-15-21-5-4-14(25-15)27-8-12-2-3-13(9-27)28(12)16(29)22-10-17(18,19)20/h4-7,12-13H,2-3,8-10H2,1H3,(H,22,29)(H,21,24,25)/t12-,13-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	14	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of human JAK1 using fluorescence labeled peptide as substrate and using 1 mM ATP by microfluidic based mobility shift assay				J Med Chem 61: 8597-8612 (2018) Article DOI: 10.1021/acs.jmedchem.8b00917 BindingDB Entry DOI: 10.7270/Q20C507F
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM50193995 (3-((3R,4R)-4-methyl-3-(methyl(7H-pyrrolo[2,3-d]pyr...) Show SMILES C[C@@H]1CCN(C[C@@H]1N(C)c1ncnc2[nH]ccc12)C(=O)CC#N |r| Show InChI InChI=1S/C16H20N6O/c1-11-5-8-22(14(23)3-6-17)9-13(11)21(2)16-12-4-7-18-15(12)19-10-20-16/h4,7,10-11,13H,3,5,8-9H2,1-2H3,(H,18,19,20)/t11-,13+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	15	n/a	n/a	n/a	n/a	7.4	25
Pfizer Worldwide R&D					Assay Description Test compounds were solubilized in dimethyl sulfoxide (DMSO) to a stock concentration of 30 mM. Compounds were diluted in DMSO to create an 11-point ...				ACS Chem Biol 11: 3442-3451 (2016) Article DOI: 10.1021/acschembio.6b00677 BindingDB Entry DOI: 10.7270/Q2PN94F8
					More data for this Ligand-Target Pair				3D Structure (crystal)
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM50193995 (3-((3R,4R)-4-methyl-3-(methyl(7H-pyrrolo[2,3-d]pyr...) Show SMILES C[C@@H]1CCN(C[C@@H]1N(C)c1ncnc2[nH]ccc12)C(=O)CC#N |r| Show InChI InChI=1S/C16H20N6O/c1-11-5-8-22(14(23)3-6-17)9-13(11)21(2)16-12-4-7-18-15(12)19-10-20-16/h4,7,10-11,13H,3,5,8-9H2,1-2H3,(H,18,19,20)/t11-,13+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	15	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of recombinant human JAK1 using 5'FAM-KKSRGDYMTMQID as substrate in presence of 1 mM ATP by mobility shift assay				J Med Chem 61: 1130-1152 (2018) Article DOI: 10.1021/acs.jmedchem.7b01598 BindingDB Entry DOI: 10.7270/Q2D79DTW
					More data for this Ligand-Target Pair				3D Structure (crystal)
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM50243839 (CHEMBL4099048) Show SMILES CN([C@@H]1C[C@@H](C1)NS(=O)(=O)CCCC#N)c1ncnc2[nH]ccc12 |r,wD:2.1,4.6,(6.15,-11.79,;7.49,-12.56,;8.82,-11.79,;9.21,-10.29,;10.7,-10.68,;10.31,-12.17,;12.03,-9.91,;13.36,-10.67,;14.12,-12,;12.59,-12,;14.7,-9.9,;16.03,-10.67,;17.37,-9.91,;18.7,-10.68,;20.03,-11.45,;7.49,-14.1,;6.17,-14.87,;6.16,-16.42,;7.5,-17.19,;8.84,-16.41,;10.31,-16.87,;11.21,-15.62,;10.29,-14.38,;8.83,-14.86,)| Show InChI InChI=1S/C15H20N6O2S/c1-21(15-13-4-6-17-14(13)18-10-19-15)12-8-11(9-12)20-24(22,23)7-3-2-5-16/h4,6,10-12,20H,2-3,7-9H2,1H3,(H,17,18,19)/t11-,12+	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	15	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibitory activity of the Compound was tested against HIV protease enzyme.				J Med Chem 61: 1130-1152 (2018) Article DOI: 10.1021/acs.jmedchem.7b01598 BindingDB Entry DOI: 10.7270/Q2D79DTW
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM50193995 (3-((3R,4R)-4-methyl-3-(methyl(7H-pyrrolo[2,3-d]pyr...) Show SMILES C[C@@H]1CCN(C[C@@H]1N(C)c1ncnc2[nH]ccc12)C(=O)CC#N |r| Show InChI InChI=1S/C16H20N6O/c1-11-5-8-22(14(23)3-6-17)9-13(11)21(2)16-12-4-7-18-15(12)19-10-20-16/h4,7,10-11,13H,3,5,8-9H2,1-2H3,(H,18,19,20)/t11-,13+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	15	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of human JAK1 using fluorescence labeled peptide as substrate and using 1 mM ATP by microfluidic based mobility shift assay				J Med Chem 61: 8597-8612 (2018) Article DOI: 10.1021/acs.jmedchem.8b00917 BindingDB Entry DOI: 10.7270/Q20C507F
					More data for this Ligand-Target Pair				3D Structure (crystal)

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