Compile Data Set for Download or QSAR

Found 2373 hits with Last Name = 'lai' and Initial = 'y'   

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
Alpha-1A/Alpha-1B/Alpha-1D adrenergic receptor (Rattus norvegicus (rat)-Rattus norvegicus (Rat))	BDBM50230846 (CHEMBL2114071) Show SMILES CN1C(=O)N2C(CN3CCN(CC3)c3ccccc3Cl)CN=C2c2ccccc12 |c:23| Show InChI InChI=1S/C22H24ClN5O/c1-25-19-8-4-2-6-17(19)21-24-14-16(28(21)22(25)29)15-26-10-12-27(13-11-26)20-9-5-3-7-18(20)23/h2-9,16H,10-15H2,1H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.0680	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Defense Medical Center Curated by ChEMBL					Assay Description Binding affinity against alpha-1 adrenergic receptor by measuring displacement of [3H]prazosin from rat brain cortex membranes (in vitro).				J Med Chem 36: 2196-207 (1993) Article DOI: 10.1021/jm00067a017 BindingDB Entry DOI: 10.7270/Q298896M
					More data for this Ligand-Target Pair
Alpha-1A/Alpha-1B/Alpha-1D adrenergic receptor (Rattus norvegicus (rat)-Rattus norvegicus (Rat))	BDBM50230859 (CHEMBL309150) Show SMILES COC1=Nc2ccccc2C2=NC(CN3CCN(CC3)c3ccccc3OC)CN12 |t:2,11| Show InChI InChI=1S/C23H27N5O2/c1-29-21-10-6-5-9-20(21)27-13-11-26(12-14-27)15-17-16-28-22(24-17)18-7-3-4-8-19(18)25-23(28)30-2/h3-10,17H,11-16H2,1-2H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0700	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Defense Medical Center Curated by ChEMBL					Assay Description Binding affinity against alpha-1 adrenergic receptor by measuring displacement of [3H]prazosin from rat brain cortex membranes (in vitro).				J Med Chem 36: 2196-207 (1993) Article DOI: 10.1021/jm00067a017 BindingDB Entry DOI: 10.7270/Q298896M
					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	0.100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Genentech Curated by ChEMBL					Assay Description Inhibition of human JAK2 (828-1132) expressed in baculovirus-infected Sf9 cells using EQEDEPEGDYFEWLE as substrate after 1 hr by HTRF assay				J Med Chem 56: 4521-36 (2013) Article DOI: 10.1021/jm400266t BindingDB Entry DOI: 10.7270/Q2VX0HX0
					More data for this Ligand-Target Pair				3D Structure (crystal)
Alpha-1A/Alpha-1B/Alpha-1D adrenergic receptor (Rattus norvegicus (rat)-Rattus norvegicus (Rat))	BDBM50230848 (CHEMBL70872) Show SMILES COC1=Nc2ccccc2C2=NC(CN3CCN(CC3)c3ccccc3Cl)CN12 |t:2,11| Show InChI InChI=1S/C22H24ClN5O/c1-29-22-25-19-8-4-2-6-17(19)21-24-16(15-28(21)22)14-26-10-12-27(13-11-26)20-9-5-3-7-18(20)23/h2-9,16H,10-15H2,1H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.110	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Defense Medical Center Curated by ChEMBL					Assay Description Binding affinity against alpha-1 adrenergic receptor by measuring displacement of [3H]prazosin from rat brain cortex membranes (in vitro).				J Med Chem 36: 2196-207 (1993) Article DOI: 10.1021/jm00067a017 BindingDB Entry DOI: 10.7270/Q298896M
					More data for this Ligand-Target Pair
Alpha-1A/Alpha-1B/Alpha-1D adrenergic receptor (Rattus norvegicus (rat)-Rattus norvegicus (Rat))	BDBM29568 (CHEMBL2 | PRAZOSIN | PRAZOSIN HYDROCHLORIDE | [3H]...) Show SMILES COc1cc2nc(nc(N)c2cc1OC)N1CCN(CC1)C(=O)c1ccco1 Show InChI InChI=1S/C19H21N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h3-4,9-11H,5-8H2,1-2H3,(H2,20,21,22)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	0.190	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Defense Medical Center Curated by ChEMBL					Assay Description Binding affinity against alpha-1 adrenergic receptor by measuring displacement of [3H]prazosin from rat brain cortex membranes (in vitro).				J Med Chem 36: 2196-207 (1993) Article DOI: 10.1021/jm00067a017 BindingDB Entry DOI: 10.7270/Q298896M
					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	0.200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Genentech Curated by ChEMBL					Assay Description Inhibition of human JAK1 (837-1142) expressed in baculovirus-infected Sf9 cells using EQEDEPEGDYFEWLE as substrate after 1 hr by HTRF assay				J Med Chem 56: 4521-36 (2013) Article DOI: 10.1021/jm400266t BindingDB Entry DOI: 10.7270/Q2VX0HX0
					More data for this Ligand-Target Pair
Alpha-1A/Alpha-1B/Alpha-1D adrenergic receptor (Rattus norvegicus (rat)-Rattus norvegicus (Rat))	BDBM50066109 (3-[4-(2-Methoxy-phenyl)-piperazin-1-ylmethyl]-2,6-...) Show SMILES COc1ccccc1N1CCN(CC2CN=C3N2C(=O)Nc2ccccc32)CC1 |c:16| Show InChI InChI=1S/C22H25N5O2/c1-29-20-9-5-4-8-19(20)26-12-10-25(11-13-26)15-16-14-23-21-17-6-2-3-7-18(17)24-22(28)27(16)21/h2-9,16H,10-15H2,1H3,(H,24,28)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.210	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Defense Medical Center Curated by ChEMBL					Assay Description Binding affinity against alpha-1 adrenergic receptor by measuring displacement of [3H]prazosin from rat brain cortex membranes (in vitro).				J Med Chem 36: 2196-207 (1993) Article DOI: 10.1021/jm00067a017 BindingDB Entry DOI: 10.7270/Q298896M
					More data for this Ligand-Target Pair
Alpha-1A/Alpha-1B/Alpha-1D adrenergic receptor (Rattus norvegicus (rat)-Rattus norvegicus (Rat))	BDBM50040253 (3-{2-[4-(2-Methoxy-phenyl)-piperazin-1-yl]-ethyl}-...) Show SMILES COc1ccccc1N1CCN(CCn2c(=O)[nH]c3ccccc3c2=O)CC1 Show InChI InChI=1S/C21H24N4O3/c1-28-19-9-5-4-8-18(19)24-13-10-23(11-14-24)12-15-25-20(26)16-6-2-3-7-17(16)22-21(25)27/h2-9H,10-15H2,1H3,(H,22,27)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.25	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Defense Medical Center Curated by ChEMBL					Assay Description Binding affinity against alpha-1 adrenergic receptor by measuring displacement of [3H]prazosin from rat brain cortex membranes (in vitro).				J Med Chem 36: 2196-207 (1993) Article DOI: 10.1021/jm00067a017 BindingDB Entry DOI: 10.7270/Q298896M
					More data for this Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2 (Homo sapiens (Human))	BDBM120141 (US8697708, 224) Show SMILES Nc1cc(Nc2ncc(C#N)c3nc(sc23)-c2c(F)cccc2[N+]#[C-])ncn1 Show InChI InChI=1S/C18H9FN8S/c1-22-11-4-2-3-10(19)14(11)18-27-15-9(6-20)7-23-17(16(15)28-18)26-13-5-12(21)24-8-25-13/h2-5,7-8H,(H3,21,23,24,25,26)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	0.300	-53.8	n/a	n/a	n/a	n/a	n/a	7.2	22
F. Hoffmann-La Roche AG US Patent					Assay Description To determine the inhibition constants (Ki) of Examples 1-240, compounds were diluted serially in DMSO and added to 50 μL kinase reactions contai...				US Patent US8697708 (2014) BindingDB Entry DOI: 10.7270/Q2J38R6F
					More data for this Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2 (Homo sapiens (Human))	BDBM50261255 (CHEMBL4084436) Show SMILES Nc1cc(Nc2nccc3nc([nH]c23)-c2c(Cl)cccc2Cl)ncn1 Show InChI InChI=1S/C16H11Cl2N7/c17-8-2-1-3-9(18)13(8)15-23-10-4-5-20-16(14(10)25-15)24-12-6-11(19)21-7-22-12/h1-7H,(H,23,25)(H3,19,20,21,22,24)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Genentech Curated by ChEMBL					Assay Description Inhibition of TYK2 (unknown origin) by biochemical assay				Bioorg Med Chem Lett 27: 4370-4376 (2017) Article DOI: 10.1016/j.bmcl.2017.08.022 BindingDB Entry DOI: 10.7270/Q2RF5XG8
					More data for this Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2 (Homo sapiens (Human))	BDBM120132 (US8697708, 18) Show SMILES OCc1ccnc(Nc2nccc3nc(sc23)-c2c(Cl)cccc2Cl)c1 Show InChI InChI=1S/C18H12Cl2N4OS/c19-11-2-1-3-12(20)15(11)18-23-13-5-7-22-17(16(13)26-18)24-14-8-10(9-25)4-6-21-14/h1-8,25H,9H2,(H,21,22,24)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	0.300	-53.8	n/a	n/a	n/a	n/a	n/a	7.2	22
F. Hoffmann-La Roche AG US Patent					Assay Description To determine the inhibition constants (Ki) of Examples 1-240, compounds were diluted serially in DMSO and added to 50 μL kinase reactions contai...				US Patent US8697708 (2014) BindingDB Entry DOI: 10.7270/Q2J38R6F
					More data for this Ligand-Target Pair
Alpha-1A/Alpha-1B/Alpha-1D adrenergic receptor (Rattus norvegicus (rat)-Rattus norvegicus (Rat))	BDBM50230844 (CHEMBL71470) Show SMILES COc1ccccc1N1CCN(CC2CN3C(=N2)c2ccccc2N=C3SC)CC1 |c:17,27| Show InChI InChI=1S/C23H27N5OS/c1-29-21-10-6-5-9-20(21)27-13-11-26(12-14-27)15-17-16-28-22(24-17)18-7-3-4-8-19(18)25-23(28)30-2/h3-10,17H,11-16H2,1-2H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.340	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Defense Medical Center Curated by ChEMBL					Assay Description Binding affinity against alpha-1 adrenergic receptor by measuring displacement of [3H]prazosin from rat brain cortex membranes (in vitro).				J Med Chem 36: 2196-207 (1993) Article DOI: 10.1021/jm00067a017 BindingDB Entry DOI: 10.7270/Q298896M
					More data for this Ligand-Target Pair
Alpha-1A/Alpha-1B/Alpha-1D adrenergic receptor (Rattus norvegicus (rat)-Rattus norvegicus (Rat))	BDBM50230870 (CHEMBL70498) Show SMILES CSC1=Nc2ccccc2C2=NC(CN3CCN(CC3)c3ccccc3Cl)CN12 |t:2,11| Show InChI InChI=1S/C22H24ClN5S/c1-29-22-25-19-8-4-2-6-17(19)21-24-16(15-28(21)22)14-26-10-12-27(13-11-26)20-9-5-3-7-18(20)23/h2-9,16H,10-15H2,1H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.340	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Defense Medical Center Curated by ChEMBL					Assay Description Binding affinity against alpha-1 adrenergic receptor by measuring displacement of [3H]prazosin from rat brain cortex membranes (in vitro).				J Med Chem 36: 2196-207 (1993) Article DOI: 10.1021/jm00067a017 BindingDB Entry DOI: 10.7270/Q298896M
					More data for this Ligand-Target Pair
Alpha-1A/Alpha-1B/Alpha-1D adrenergic receptor (Rattus norvegicus (rat)-Rattus norvegicus (Rat))	BDBM50230861 (CHEMBL2114072) Show SMILES COc1ccccc1N1CCN(CC2CN=C3N2C(=O)N(C)c2ccccc32)CC1 |c:16| Show InChI InChI=1S/C23H27N5O2/c1-25-19-8-4-3-7-18(19)22-24-15-17(28(22)23(25)29)16-26-11-13-27(14-12-26)20-9-5-6-10-21(20)30-2/h3-10,17H,11-16H2,1-2H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.360	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Defense Medical Center Curated by ChEMBL					Assay Description Binding affinity against alpha-1 adrenergic receptor by measuring displacement of [3H]prazosin from rat brain cortex membranes (in vitro).				J Med Chem 36: 2196-207 (1993) Article DOI: 10.1021/jm00067a017 BindingDB Entry DOI: 10.7270/Q298896M
					More data for this Ligand-Target Pair
Alpha-1A/Alpha-1B/Alpha-1D adrenergic receptor (Rattus norvegicus (rat)-Rattus norvegicus (Rat))	BDBM50230853 (CHEMBL304165) Show SMILES COc1ccccc1N1CCN(CC2CN3C(=N2)c2ccccc2N(C)C3=O)CC1 |c:17| Show InChI InChI=1S/C23H27N5O2/c1-25-19-8-4-3-7-18(19)22-24-17(16-28(22)23(25)29)15-26-11-13-27(14-12-26)20-9-5-6-10-21(20)30-2/h3-10,17H,11-16H2,1-2H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	0.370	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Defense Medical Center Curated by ChEMBL					Assay Description Binding affinity against alpha-1 adrenergic receptor by measuring displacement of [3H]prazosin from rat brain cortex membranes (in vitro).				J Med Chem 36: 2196-207 (1993) Article DOI: 10.1021/jm00067a017 BindingDB Entry DOI: 10.7270/Q298896M
					More data for this Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2 (Homo sapiens (Human))	BDBM50261268 (CHEMBL4062758) Show SMILES Cc1cc(Nc2nccc3nc([nH]c23)-c2c(Cl)cccc2Cl)ncn1 Show InChI InChI=1S/C17H12Cl2N6/c1-9-7-13(22-8-21-9)24-17-15-12(5-6-20-17)23-16(25-15)14-10(18)3-2-4-11(14)19/h2-8H,1H3,(H,23,25)(H,20,21,22,24)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	0.400	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Genentech Curated by ChEMBL					Assay Description Inhibition of TYK2 (unknown origin) by biochemical assay				Bioorg Med Chem Lett 27: 4370-4376 (2017) Article DOI: 10.1016/j.bmcl.2017.08.022 BindingDB Entry DOI: 10.7270/Q2RF5XG8
					More data for this Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2 (Homo sapiens (Human))	BDBM120140 (US8697708, 223) Show SMILES Nc1cc(Nc2ncc(C#N)c3nc(sc23)-c2c(F)cccc2Cl)ncn1 Show InChI InChI=1S/C17H9ClFN7S/c18-9-2-1-3-10(19)13(9)17-26-14-8(5-20)6-22-16(15(14)27-17)25-12-4-11(21)23-7-24-12/h1-4,6-7H,(H3,21,22,23,24,25)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	0.400	-53.1	n/a	n/a	n/a	n/a	n/a	7.2	22
F. Hoffmann-La Roche AG US Patent					Assay Description To determine the inhibition constants (Ki) of Examples 1-240, compounds were diluted serially in DMSO and added to 50 μL kinase reactions contai...				US Patent US8697708 (2014) BindingDB Entry DOI: 10.7270/Q2J38R6F
					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	0.400	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Genentech Curated by ChEMBL					Assay Description Inhibition of human GST-fused JAK3 catalytic domain expressed in baculovirus-infected Sf9 cells using polyglutamic acid-tyrosine as substrate after 3...				J Med Chem 56: 4521-36 (2013) Article DOI: 10.1021/jm400266t BindingDB Entry DOI: 10.7270/Q2VX0HX0
					More data for this Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2 (Homo sapiens (Human))	BDBM120128 (US8697708, 2) Show SMILES Clc1cccc(Cl)c1-c1nc2ccnc(NC(=O)C3CC3)c2s1 Show InChI InChI=1S/C16H11Cl2N3OS/c17-9-2-1-3-10(18)12(9)16-20-11-6-7-19-14(13(11)23-16)21-15(22)8-4-5-8/h1-3,6-8H,4-5H2,(H,19,21,22)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Genentech Curated by ChEMBL					Assay Description Inhibition of TYK2 (unknown origin) assessed as reduction in IL-23 induced STAT3 phosphorylation by cell based ELISA				Bioorg Med Chem Lett 27: 4370-4376 (2017) Article DOI: 10.1016/j.bmcl.2017.08.022 BindingDB Entry DOI: 10.7270/Q2RF5XG8
					More data for this Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2 (Homo sapiens (Human))	BDBM50261261 (CHEMBL4075453) Show SMILES Clc1cccc(Cl)c1-c1nc2ccnc(Nc3cc(ncn3)N3CCCC3)c2[nH]1 Show InChI InChI=1S/C20H17Cl2N7/c21-12-4-3-5-13(22)17(12)19-26-14-6-7-23-20(18(14)28-19)27-15-10-16(25-11-24-15)29-8-1-2-9-29/h3-7,10-11H,1-2,8-9H2,(H,26,28)(H,23,24,25,27)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Genentech Curated by ChEMBL					Assay Description Inhibition of TYK2 (unknown origin) by biochemical assay				Bioorg Med Chem Lett 27: 4370-4376 (2017) Article DOI: 10.1016/j.bmcl.2017.08.022 BindingDB Entry DOI: 10.7270/Q2RF5XG8
					More data for this Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2 (Homo sapiens (Human))	BDBM120143 (US8697708, 236) Show SMILES Cc1nc(CO)cc(Nc2nccc3nc(sc23)-c2c(Cl)cccc2[N+]#[C-])n1 Show InChI InChI=1S/C19H13ClN6OS/c1-10-23-11(9-27)8-15(24-10)26-18-17-14(6-7-22-18)25-19(28-17)16-12(20)4-3-5-13(16)21-2/h3-8,27H,9H2,1H3,(H,22,23,24,26)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	0.5	-52.6	n/a	n/a	n/a	n/a	n/a	7.2	22
F. Hoffmann-La Roche AG US Patent					Assay Description To determine the inhibition constants (Ki) of Examples 1-240, compounds were diluted serially in DMSO and added to 50 μL kinase reactions contai...				US Patent US8697708 (2014) BindingDB Entry DOI: 10.7270/Q2J38R6F
					More data for this Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2 (Homo sapiens (Human))	BDBM50261256 (CHEMBL4071399) Show SMILES CNc1cc(Nc2nccc3nc([nH]c23)-c2c(Cl)cccc2Cl)ncn1 Show InChI InChI=1S/C17H13Cl2N7/c1-20-12-7-13(23-8-22-12)25-17-15-11(5-6-21-17)24-16(26-15)14-9(18)3-2-4-10(14)19/h2-8H,1H3,(H,24,26)(H2,20,21,22,23,25)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	Article PubMed	0.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Genentech Curated by ChEMBL					Assay Description Inhibition of TYK2 (unknown origin) by biochemical assay				Bioorg Med Chem Lett 27: 4370-4376 (2017) Article DOI: 10.1016/j.bmcl.2017.08.022 BindingDB Entry DOI: 10.7270/Q2RF5XG8
					More data for this Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2 (Homo sapiens (Human))	BDBM120128 (US8697708, 2) Show SMILES Clc1cccc(Cl)c1-c1nc2ccnc(NC(=O)C3CC3)c2s1 Show InChI InChI=1S/C16H11Cl2N3OS/c17-9-2-1-3-10(18)12(9)16-20-11-6-7-19-14(13(11)23-16)21-15(22)8-4-5-8/h1-3,6-8H,4-5H2,(H,19,21,22)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	0.5	-52.6	n/a	n/a	n/a	n/a	n/a	7.2	22
F. Hoffmann-La Roche AG US Patent					Assay Description To determine the inhibition constants (Ki) of Examples 1-240, compounds were diluted serially in DMSO and added to 50 μL kinase reactions contai...				US Patent US8697708 (2014) BindingDB Entry DOI: 10.7270/Q2J38R6F
					More data for this Ligand-Target Pair
Alpha-1A/Alpha-1B/Alpha-1D adrenergic receptor (Rattus norvegicus (rat)-Rattus norvegicus (Rat))	BDBM50230847 (CHEMBL2114069) Show SMILES Clc1ccccc1N1CCN(CC2CN=C3N2C(=O)Nc2ccccc32)CC1 |c:15| Show InChI InChI=1S/C21H22ClN5O/c22-17-6-2-4-8-19(17)26-11-9-25(10-12-26)14-15-13-23-20-16-5-1-3-7-18(16)24-21(28)27(15)20/h1-8,15H,9-14H2,(H,24,28)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.580	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Defense Medical Center Curated by ChEMBL					Assay Description Binding affinity against alpha-1 adrenergic receptor by measuring displacement of [3H]prazosin from rat brain cortex membranes (in vitro).				J Med Chem 36: 2196-207 (1993) Article DOI: 10.1021/jm00067a017 BindingDB Entry DOI: 10.7270/Q298896M
					More data for this Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2 (Homo sapiens (Human))	BDBM50261254 (CHEMBL4074130) Show SMILES Clc1cccc(Cl)c1-c1nc2ccnc(Nc3ccncn3)c2[nH]1 Show InChI InChI=1S/C16H10Cl2N6/c17-9-2-1-3-10(18)13(9)15-22-11-4-7-20-16(14(11)24-15)23-12-5-6-19-8-21-12/h1-8H,(H,22,24)(H,19,20,21,23)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.600	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Genentech Curated by ChEMBL					Assay Description Inhibition of TYK2 (unknown origin) assessed as reduction in IL-23 induced STAT3 phosphorylation by cell based ELISA				Bioorg Med Chem Lett 27: 4370-4376 (2017) Article DOI: 10.1016/j.bmcl.2017.08.022 BindingDB Entry DOI: 10.7270/Q2RF5XG8
					More data for this Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2 (Homo sapiens (Human))	BDBM50261260 (CHEMBL4069942) Show SMILES CN(C)c1cc(Nc2nccc3nc([nH]c23)-c2c(Cl)cccc2Cl)ncn1 Show InChI InChI=1S/C18H15Cl2N7/c1-27(2)14-8-13(22-9-23-14)25-18-16-12(6-7-21-18)24-17(26-16)15-10(19)4-3-5-11(15)20/h3-9H,1-2H3,(H,24,26)(H,21,22,23,25)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.600	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Genentech Curated by ChEMBL					Assay Description Inhibition of TYK2 (unknown origin) assessed as reduction in IL-23 induced STAT3 phosphorylation by cell based ELISA				Bioorg Med Chem Lett 27: 4370-4376 (2017) Article DOI: 10.1016/j.bmcl.2017.08.022 BindingDB Entry DOI: 10.7270/Q2RF5XG8
					More data for this Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2 (Homo sapiens (Human))	BDBM50261274 (CHEMBL4062680) Show SMILES CNc1cc(Nc2nccc3nc([nH]c23)-c2c(Cl)cc(cc2Cl)C#N)ncn1 Show InChI InChI=1S/C18H12Cl2N8/c1-22-13-6-14(25-8-24-13)27-18-16-12(2-3-23-18)26-17(28-16)15-10(19)4-9(7-21)5-11(15)20/h2-6,8H,1H3,(H,26,28)(H2,22,23,24,25,27)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	0.600	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Genentech Curated by ChEMBL					Assay Description Inhibition of TYK2 (unknown origin) by biochemical assay				Bioorg Med Chem Lett 27: 4370-4376 (2017) Article DOI: 10.1016/j.bmcl.2017.08.022 BindingDB Entry DOI: 10.7270/Q2RF5XG8
					More data for this Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2 (Homo sapiens (Human))	BDBM50261276 (CHEMBL4092116) Show SMILES Nc1cc(Nc2nccc3nc([nH]c23)-c2c(Cl)cc(cc2Cl)C#N)ncn1 Show InChI InChI=1S/C17H10Cl2N8/c18-9-3-8(6-20)4-10(19)14(9)16-25-11-1-2-22-17(15(11)27-16)26-13-5-12(21)23-7-24-13/h1-5,7H,(H,25,27)(H3,21,22,23,24,26)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.600	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Genentech Curated by ChEMBL					Assay Description Inhibition of TYK2 (unknown origin) by biochemical assay				Bioorg Med Chem Lett 27: 4370-4376 (2017) Article DOI: 10.1016/j.bmcl.2017.08.022 BindingDB Entry DOI: 10.7270/Q2RF5XG8
					More data for this Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2 (Homo sapiens (Human))	BDBM50261270 (CHEMBL4093872) Show SMILES Clc1cccc(Cl)c1-c1nc2ccnc(Nc3cc(ncn3)N3CCOCC3)c2[nH]1 Show InChI InChI=1S/C20H17Cl2N7O/c21-12-2-1-3-13(22)17(12)19-26-14-4-5-23-20(18(14)28-19)27-15-10-16(25-11-24-15)29-6-8-30-9-7-29/h1-5,10-11H,6-9H2,(H,26,28)(H,23,24,25,27)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.600	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Genentech Curated by ChEMBL					Assay Description Inhibition of TYK2 (unknown origin) by biochemical assay				Bioorg Med Chem Lett 27: 4370-4376 (2017) Article DOI: 10.1016/j.bmcl.2017.08.022 BindingDB Entry DOI: 10.7270/Q2RF5XG8
					More data for this Ligand-Target Pair
Alpha-1A/Alpha-1B/Alpha-1D adrenergic receptor (Rattus norvegicus (rat)-Rattus norvegicus (Rat))	BDBM50230851 (CHEMBL70347) Show SMILES CN1C(=O)N2CC(CN3CCN(CC3)c3ccccc3Cl)N=C2c2ccccc12 |c:23| Show InChI InChI=1S/C22H24ClN5O/c1-25-19-8-4-2-6-17(19)21-24-16(15-28(21)22(25)29)14-26-10-12-27(13-11-26)20-9-5-3-7-18(20)23/h2-9,16H,10-15H2,1H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.680	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Defense Medical Center Curated by ChEMBL					Assay Description Binding affinity against alpha-1 adrenergic receptor by measuring displacement of [3H]prazosin from rat brain cortex membranes (in vitro).				J Med Chem 36: 2196-207 (1993) Article DOI: 10.1021/jm00067a017 BindingDB Entry DOI: 10.7270/Q298896M
					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	0.700	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Genentech Curated by ChEMBL					Assay Description Inhibition of human GST-fused JAK2 catalytic domain expressed in baculovirus-infected Sf9 cells using polyglutamic acid-tyrosine as substrate after 3...				J Med Chem 56: 4521-36 (2013) Article DOI: 10.1021/jm400266t BindingDB Entry DOI: 10.7270/Q2VX0HX0
					More data for this Ligand-Target Pair				3D Structure (crystal)
Non-receptor tyrosine-protein kinase TYK2 (Homo sapiens (Human))	BDBM50261269 (CHEMBL4092191) Show SMILES Clc1cccc(Cl)c1-c1nc2ccnc(Nc3cc(ccn3)C#N)c2[nH]1 Show InChI InChI=1S/C18H10Cl2N6/c19-11-2-1-3-12(20)15(11)17-24-13-5-7-23-18(16(13)26-17)25-14-8-10(9-21)4-6-22-14/h1-8H,(H,24,26)(H,22,23,25)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	0.700	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Genentech Curated by ChEMBL					Assay Description Inhibition of TYK2 (unknown origin) by biochemical assay				Bioorg Med Chem Lett 27: 4370-4376 (2017) Article DOI: 10.1016/j.bmcl.2017.08.022 BindingDB Entry DOI: 10.7270/Q2RF5XG8
					More data for this Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2 (Homo sapiens (Human))	BDBM50261273 (CHEMBL4076947) Show SMILES Cc1cc(Nc2nccc3nc([nH]c23)-c2c(Cl)cc(cc2Cl)C#N)ncn1 Show InChI InChI=1S/C18H11Cl2N7/c1-9-4-14(24-8-23-9)26-18-16-13(2-3-22-18)25-17(27-16)15-11(19)5-10(7-21)6-12(15)20/h2-6,8H,1H3,(H,25,27)(H,22,23,24,26)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.700	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Genentech Curated by ChEMBL					Assay Description Inhibition of TYK2 (unknown origin) assessed as reduction in IL-23 induced STAT3 phosphorylation by cell based ELISA				Bioorg Med Chem Lett 27: 4370-4376 (2017) Article DOI: 10.1016/j.bmcl.2017.08.022 BindingDB Entry DOI: 10.7270/Q2RF5XG8
					More data for this Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2 (Homo sapiens (Human))	BDBM50261257 (CHEMBL4099854) Show SMILES COc1cc(Nc2nccc3nc([nH]c23)-c2c(Cl)cccc2Cl)ncn1 Show InChI InChI=1S/C17H12Cl2N6O/c1-26-13-7-12(21-8-22-13)24-17-15-11(5-6-20-17)23-16(25-15)14-9(18)3-2-4-10(14)19/h2-8H,1H3,(H,23,25)(H,20,21,22,24)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.700	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Genentech Curated by ChEMBL					Assay Description Inhibition of TYK2 (unknown origin) by biochemical assay				Bioorg Med Chem Lett 27: 4370-4376 (2017) Article DOI: 10.1016/j.bmcl.2017.08.022 BindingDB Entry DOI: 10.7270/Q2RF5XG8
					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	0.700	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Genentech Curated by ChEMBL					Assay Description Inhibition of human GST-fused JAK1 catalytic domain expressed in baculovirus-infected Sf9 cells using polyglutamic acid-tyrosine as substrate after 3...				J Med Chem 56: 4521-36 (2013) Article DOI: 10.1021/jm400266t BindingDB Entry DOI: 10.7270/Q2VX0HX0
					More data for this Ligand-Target Pair				3D Structure (crystal)
Non-receptor tyrosine-protein kinase TYK2 (Homo sapiens (Human))	BDBM120142 (US8697708, 227) Show SMILES Cc1cc(Nc2nccc3nc(sc23)-c2c(cc(cc2[N+]#[C-])C#N)[N+]#[C-])nc(C)n1 Show InChI InChI=1S/C21H12N8S/c1-11-7-17(27-12(2)26-11)29-20-19-14(5-6-25-20)28-21(30-19)18-15(23-3)8-13(10-22)9-16(18)24-4/h5-9H,1-2H3,(H,25,26,27,29)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	0.800	-51.4	n/a	n/a	n/a	n/a	n/a	7.2	22
F. Hoffmann-La Roche AG US Patent					Assay Description To determine the inhibition constants (Ki) of Examples 1-240, compounds were diluted serially in DMSO and added to 50 μL kinase reactions contai...				US Patent US8697708 (2014) BindingDB Entry DOI: 10.7270/Q2J38R6F
					More data for this Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2 (Homo sapiens (Human))	BDBM50261283 (CHEMBL4093172) Show SMILES Clc1cccc(Cl)c1-c1cc2ccnc(NC(=O)C3CC3)c2s1 Show InChI InChI=1S/C17H12Cl2N2OS/c18-11-2-1-3-12(19)14(11)13-8-10-6-7-20-16(15(10)23-13)21-17(22)9-4-5-9/h1-3,6-9H,4-5H2,(H,20,21,22)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.800	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Genentech Curated by ChEMBL					Assay Description Inhibition of TYK2 (unknown origin) assessed as reduction in IL-23 induced STAT3 phosphorylation by cell based ELISA				Bioorg Med Chem Lett 27: 4370-4376 (2017) Article DOI: 10.1016/j.bmcl.2017.08.022 BindingDB Entry DOI: 10.7270/Q2RF5XG8
					More data for this Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2 (Homo sapiens (Human))	BDBM50261262 (CHEMBL4070262) Show SMILES OC1CCN(CC1)c1cc(Nc2nccc3nc([nH]c23)-c2c(Cl)cccc2Cl)ncn1 Show InChI InChI=1S/C21H19Cl2N7O/c22-13-2-1-3-14(23)18(13)20-27-15-4-7-24-21(19(15)29-20)28-16-10-17(26-11-25-16)30-8-5-12(31)6-9-30/h1-4,7,10-12,31H,5-6,8-9H2,(H,27,29)(H,24,25,26,28)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Genentech Curated by ChEMBL					Assay Description Inhibition of TYK2 (unknown origin) by biochemical assay				Bioorg Med Chem Lett 27: 4370-4376 (2017) Article DOI: 10.1016/j.bmcl.2017.08.022 BindingDB Entry DOI: 10.7270/Q2RF5XG8
					More data for this Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2 (Homo sapiens (Human))	BDBM120133 (US8697708, 22) Show SMILES Cc1cc(Nc2nccc3nc(sc23)-c2c(Cl)cc(CO)cc2Cl)ncn1 Show InChI InChI=1S/C18H13Cl2N5OS/c1-9-4-14(23-8-22-9)25-17-16-13(2-3-21-17)24-18(27-16)15-11(19)5-10(7-26)6-12(15)20/h2-6,8,26H,7H2,1H3,(H,21,22,23,25)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	1	-50.9	n/a	n/a	n/a	n/a	n/a	7.2	22
F. Hoffmann-La Roche AG US Patent					Assay Description To determine the inhibition constants (Ki) of Examples 1-240, compounds were diluted serially in DMSO and added to 50 μL kinase reactions contai...				US Patent US8697708 (2014) BindingDB Entry DOI: 10.7270/Q2J38R6F
					More data for this Ligand-Target Pair
Alpha-1A/Alpha-1B/Alpha-1D adrenergic receptor (Rattus norvegicus (rat)-Rattus norvegicus (Rat))	BDBM50230850 (CHEMBL309149) Show SMILES Clc1ccccc1N1CCN(CC2CN3C(=N2)c2ccccc2NC3=O)CC1 |c:16| Show InChI InChI=1S/C21H22ClN5O/c22-17-6-2-4-8-19(17)26-11-9-25(10-12-26)13-15-14-27-20(23-15)16-5-1-3-7-18(16)24-21(27)28/h1-8,15H,9-14H2,(H,24,28)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Defense Medical Center Curated by ChEMBL					Assay Description Binding affinity against alpha-1 adrenergic receptor by measuring displacement of [3H]prazosin from rat brain cortex membranes (in vitro).				J Med Chem 36: 2196-207 (1993) Article DOI: 10.1021/jm00067a017 BindingDB Entry DOI: 10.7270/Q298896M
					More data for this Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2 (Homo sapiens (Human))	BDBM50261271 (CHEMBL4080904) Show SMILES OCCN1CCN(CC1)c1cc(Nc2nccc3nc([nH]c23)-c2c(Cl)cccc2Cl)ncn1 Show InChI InChI=1S/C22H22Cl2N8O/c23-14-2-1-3-15(24)19(14)21-28-16-4-5-25-22(20(16)30-21)29-17-12-18(27-13-26-17)32-8-6-31(7-9-32)10-11-33/h1-5,12-13,33H,6-11H2,(H,28,30)(H,25,26,27,29)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	1.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Genentech Curated by ChEMBL					Assay Description Inhibition of TYK2 (unknown origin) assessed as reduction in IL-23 induced STAT3 phosphorylation by cell based ELISA				Bioorg Med Chem Lett 27: 4370-4376 (2017) Article DOI: 10.1016/j.bmcl.2017.08.022 BindingDB Entry DOI: 10.7270/Q2RF5XG8
					More data for this Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2 (Homo sapiens (Human))	BDBM50261267 (CHEMBL4097446) Show SMILES Clc1cccc(Cl)c1-c1nc2ccnc(Nc3cc(ncn3)N3CCN(CC3)C3COC3)c2[nH]1 Show InChI InChI=1S/C23H22Cl2N8O/c24-15-2-1-3-16(25)20(15)22-29-17-4-5-26-23(21(17)31-22)30-18-10-19(28-13-27-18)33-8-6-32(7-9-33)14-11-34-12-14/h1-5,10,13-14H,6-9,11-12H2,(H,29,31)(H,26,27,28,30)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	1.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Genentech Curated by ChEMBL					Assay Description Inhibition of TYK2 (unknown origin) by biochemical assay				Bioorg Med Chem Lett 27: 4370-4376 (2017) Article DOI: 10.1016/j.bmcl.2017.08.022 BindingDB Entry DOI: 10.7270/Q2RF5XG8
					More data for this Ligand-Target Pair
Alpha-1A/Alpha-1B/Alpha-1D adrenergic receptor (Rattus norvegicus (rat)-Rattus norvegicus (Rat))	BDBM50040260 (2-[4-(2-Methoxy-phenyl)-piperazin-1-ylmethyl]-2,6-...) Show SMILES COc1ccccc1N1CCN(CC2CN3C(=N2)c2ccccc2NC3=O)CC1 |c:17| Show InChI InChI=1S/C22H25N5O2/c1-29-20-9-5-4-8-19(20)26-12-10-25(11-13-26)14-16-15-27-21(23-16)17-6-2-3-7-18(17)24-22(27)28/h2-9,16H,10-15H2,1H3,(H,24,28)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	1.30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Defense Medical Center Curated by ChEMBL					Assay Description Binding affinity against alpha-1 adrenergic receptor by measuring displacement of [3H]prazosin from rat brain cortex membranes (in vitro).				J Med Chem 36: 2196-207 (1993) Article DOI: 10.1021/jm00067a017 BindingDB Entry DOI: 10.7270/Q298896M
					More data for this Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2 (Homo sapiens (Human))	BDBM50261253 (CHEMBL4100889) Show SMILES Clc1cccc(Cl)c1-n1cc2c(NC(=O)C3CC3)nccc2n1 Show InChI InChI=1S/C16H12Cl2N4O/c17-11-2-1-3-12(18)14(11)22-8-10-13(21-22)6-7-19-15(10)20-16(23)9-4-5-9/h1-3,6-9H,4-5H2,(H,19,20,23)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	1.30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Genentech Curated by ChEMBL					Assay Description Inhibition of TYK2 (unknown origin) assessed as reduction in IL-23 induced STAT3 phosphorylation by cell based ELISA				Bioorg Med Chem Lett 27: 4370-4376 (2017) Article DOI: 10.1016/j.bmcl.2017.08.022 BindingDB Entry DOI: 10.7270/Q2RF5XG8
					More data for this Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2 (Homo sapiens (Human))	BDBM120131 (US8697708, 16) Show SMILES Fc1cccc(Cl)c1-c1nc2ccnc(NC(=O)NC3CC3)c2s1 Show InChI InChI=1S/C16H12ClFN4OS/c17-9-2-1-3-10(18)12(9)15-21-11-6-7-19-14(13(11)24-15)22-16(23)20-8-4-5-8/h1-3,6-8H,4-5H2,(H2,19,20,22,23)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	1.40	-50.0	n/a	n/a	n/a	n/a	n/a	7.2	22
F. Hoffmann-La Roche AG US Patent					Assay Description To determine the inhibition constants (Ki) of Examples 1-240, compounds were diluted serially in DMSO and added to 50 μL kinase reactions contai...				US Patent US8697708 (2014) BindingDB Entry DOI: 10.7270/Q2J38R6F
					More data for this Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2 (Homo sapiens (Human))	BDBM120129 (US8697708, 9) Show SMILES COC(=O)Nc1nccc2nc(sc12)-c1c(Cl)cccc1Cl Show InChI InChI=1S/C14H9Cl2N3O2S/c1-21-14(20)19-12-11-9(5-6-17-12)18-13(22-11)10-7(15)3-2-4-8(10)16/h2-6H,1H3,(H,17,19,20)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	1.40	-50.0	n/a	n/a	n/a	n/a	n/a	7.2	22
F. Hoffmann-La Roche AG US Patent					Assay Description To determine the inhibition constants (Ki) of Examples 1-240, compounds were diluted serially in DMSO and added to 50 μL kinase reactions contai...				US Patent US8697708 (2014) BindingDB Entry DOI: 10.7270/Q2J38R6F
					More data for this Ligand-Target Pair
Alpha-1A/Alpha-1B/Alpha-1D adrenergic receptor (Rattus norvegicus (rat)-Rattus norvegicus (Rat))	BDBM50230871 (CHEMBL307961) Show SMILES COC1=Nc2ccccc2C2=NC(CN3CCN(CC3)c3ccccc3)CN12 |t:2,11| Show InChI InChI=1S/C22H25N5O/c1-28-22-24-20-10-6-5-9-19(20)21-23-17(16-27(21)22)15-25-11-13-26(14-12-25)18-7-3-2-4-8-18/h2-10,17H,11-16H2,1H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	1.40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Defense Medical Center Curated by ChEMBL					Assay Description Binding affinity against alpha-1 adrenergic receptor by measuring displacement of [3H]prazosin from rat brain cortex membranes (in vitro).				J Med Chem 36: 2196-207 (1993) Article DOI: 10.1021/jm00067a017 BindingDB Entry DOI: 10.7270/Q298896M
					More data for this Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2 (Homo sapiens (Human))	BDBM120139 (US8697708, 213) Show SMILES Fc1cnc(NC(=O)C2CC2)c2sc(nc12)-c1c(Cl)cc(cc1Cl)C#N Show InChI InChI=1S/C17H9Cl2FN4OS/c18-9-3-7(5-21)4-10(19)12(9)17-23-13-11(20)6-22-15(14(13)26-17)24-16(25)8-1-2-8/h3-4,6,8H,1-2H2,(H,22,24,25)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	1.5	-49.9	n/a	n/a	n/a	n/a	n/a	7.2	22
F. Hoffmann-La Roche AG US Patent					Assay Description To determine the inhibition constants (Ki) of Examples 1-240, compounds were diluted serially in DMSO and added to 50 μL kinase reactions contai...				US Patent US8697708 (2014) BindingDB Entry DOI: 10.7270/Q2J38R6F
					More data for this Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2 (Homo sapiens (Human))	BDBM120137 (US8697708, 129) Show SMILES CCc1cc(Nc2nccc3nc(sc23)-c2c(Cl)cc(cc2Cl)C(N)=O)ncn1 Show InChI InChI=1S/C19H14Cl2N6OS/c1-2-10-7-14(25-8-24-10)27-18-16-13(3-4-23-18)26-19(29-16)15-11(20)5-9(17(22)28)6-12(15)21/h3-8H,2H2,1H3,(H2,22,28)(H,23,24,25,27)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	1.60	-49.7	n/a	n/a	n/a	n/a	n/a	7.2	22
F. Hoffmann-La Roche AG US Patent					Assay Description To determine the inhibition constants (Ki) of Examples 1-240, compounds were diluted serially in DMSO and added to 50 μL kinase reactions contai...				US Patent US8697708 (2014) BindingDB Entry DOI: 10.7270/Q2J38R6F
					More data for this Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2 (Homo sapiens (Human))	BDBM50261215 (CHEMBL2387223) Show SMILES F[C@@H]1C[C@@H]1C(=O)Nc1cc(NC(=O)c2c(F)cc(cc2Cl)C#N)ccn1 |r| Show InChI InChI=1S/C17H11ClF2N4O2/c18-11-3-8(7-21)4-13(20)15(11)17(26)23-9-1-2-22-14(5-9)24-16(25)10-6-12(10)19/h1-5,10,12H,6H2,(H2,22,23,24,25,26)/t10-,12+/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Similars	Article PubMed	1.60	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Genentech Curated by ChEMBL					Assay Description Inhibition of TYK2 (unknown origin) by biochemical assay				Bioorg Med Chem Lett 27: 4370-4376 (2017) Article DOI: 10.1016/j.bmcl.2017.08.022 BindingDB Entry DOI: 10.7270/Q2RF5XG8
					More data for this Ligand-Target Pair

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