Compile Data Set for Download or QSAR

Found 1122 hits with Last Name = 'woolven' and Initial = 'jm'   

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))	BDBM50442142 (CHEMBL2441275) Show SMILES COc1ccc2nc(Nc3cc(Cc4ccccc4)nc(N[C@H]4CC[C@H](O)CC4)n3)sc2n1 |r,wU:25.26,wD:22.22,(34.29,-5.26,;33.51,-3.93,;31.98,-3.93,;31.04,-2.71,;29.52,-2.9,;28.92,-4.33,;27.47,-4.83,;27.5,-6.37,;26.29,-7.31,;26.32,-8.85,;25,-9.64,;25.03,-11.18,;23.69,-11.97,;22.36,-11.2,;22.37,-9.66,;21.03,-8.89,;19.69,-9.66,;19.69,-11.2,;21.03,-11.97,;26.37,-11.93,;27.69,-11.14,;29.03,-11.88,;30.36,-11.09,;31.7,-11.84,;33.02,-11.06,;33,-9.52,;34.33,-8.73,;31.66,-8.77,;30.34,-9.56,;27.67,-9.6,;28.98,-6.82,;29.86,-5.55,;31.38,-5.35,)| Show InChI InChI=1S/C24H26N6O2S/c1-32-21-12-11-19-22(30-21)33-24(27-19)29-20-14-17(13-15-5-3-2-4-6-15)26-23(28-20)25-16-7-9-18(31)10-8-16/h2-6,11-12,14,16,18,31H,7-10,13H2,1H3,(H2,25,26,27,28,29)/t16-,18-	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of recombinant human FLAG-tagged ITK using biotinylated GST-SAM68 as substrate after 30 mins				ACS Med Chem Lett 4: 948-52 (2013) Article DOI: 10.1021/ml400206q BindingDB Entry DOI: 10.7270/Q28P61Z7
					More data for this Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK (Homo sapiens (Human))	BDBM50442141 (CHEMBL2441276) Show SMILES O[C@H]1CC[C@@H](CC1)Nc1nc(Cc2ccccc2)cc(Nc2nc3cccnc3s2)n1 |r,wU:1.0,wD:4.7,(34.33,-8.73,;33,-9.52,;33.02,-11.06,;31.7,-11.84,;30.36,-11.09,;30.34,-9.56,;31.66,-8.77,;29.03,-11.88,;27.69,-11.14,;26.37,-11.93,;25.03,-11.18,;23.69,-11.97,;22.36,-11.2,;22.36,-9.66,;21.03,-8.89,;19.69,-9.66,;19.69,-11.2,;21.03,-11.97,;25,-9.64,;26.32,-8.85,;26.29,-7.31,;27.5,-6.37,;27.47,-4.83,;28.92,-4.33,;29.52,-2.9,;31.04,-2.71,;31.98,-3.93,;31.38,-5.35,;29.86,-5.55,;28.98,-6.82,;27.67,-9.6,)| Show InChI InChI=1S/C23H24N6OS/c30-18-10-8-16(9-11-18)25-22-26-17(13-15-5-2-1-3-6-15)14-20(28-22)29-23-27-19-7-4-12-24-21(19)31-23/h1-7,12,14,16,18,30H,8-11,13H2,(H2,25,26,27,28,29)/t16-,18-	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.251	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of recombinant human FLAG-tagged ITK using biotinylated GST-SAM68 as substrate after 30 mins				ACS Med Chem Lett 4: 948-52 (2013) Article DOI: 10.1021/ml400206q BindingDB Entry DOI: 10.7270/Q28P61Z7
					More data for this Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK (Homo sapiens (Human))	BDBM50442143 (CHEMBL2441274) Show SMILES O[C@H]1CC[C@@H](CC1)Nc1nc(Cc2ccccc2)cc(Nc2nc3ccc(cc3s2)C#N)n1 |r,wU:1.0,wD:4.7,(23.68,-13.98,;22.35,-14.78,;22.37,-16.32,;21.05,-17.1,;19.71,-16.35,;19.69,-14.81,;21.01,-14.02,;18.39,-17.14,;17.04,-16.39,;15.72,-17.18,;14.38,-16.44,;13.04,-17.23,;11.71,-16.46,;11.71,-14.92,;10.38,-14.14,;9.04,-14.92,;9.04,-16.46,;10.38,-17.22,;14.35,-14.9,;15.67,-14.1,;15.65,-12.56,;16.85,-11.63,;16.82,-10.09,;18.27,-9.58,;18.87,-8.16,;20.4,-7.96,;21.33,-9.19,;20.73,-10.61,;19.2,-10.8,;18.33,-12.08,;22.85,-8.99,;24.37,-8.8,;17.02,-14.86,)| Show InChI InChI=1S/C25H24N6OS/c26-15-17-6-11-21-22(13-17)33-25(29-21)31-23-14-19(12-16-4-2-1-3-5-16)28-24(30-23)27-18-7-9-20(32)10-8-18/h1-6,11,13-14,18,20,32H,7-10,12H2,(H2,27,28,29,30,31)/t18-,20-	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.251	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of recombinant human FLAG-tagged ITK using biotinylated GST-SAM68 as substrate after 30 mins				ACS Med Chem Lett 4: 948-52 (2013) Article DOI: 10.1021/ml400206q BindingDB Entry DOI: 10.7270/Q28P61Z7
					More data for this Ligand-Target Pair
Capsid scaffolding protein (Human cytomegalovirus (strain AD169) (HHV-5) (Huma...)	BDBM50133948 ((S)-2-[(3aS,6S,6aR)-4-(6-Hydroxymethyl-benzothiazo...) Show SMILES CC(C)c1ccc(NC(=O)N2CCC[C@H]2C(=O)N2CC[C@H]3[C@H]2[C@H](C)C(=O)N3c2nc3ccc(CO)cc3s2)cc1 Show InChI InChI=1S/C30H35N5O4S/c1-17(2)20-7-9-21(10-8-20)31-29(39)33-13-4-5-24(33)28(38)34-14-12-23-26(34)18(3)27(37)35(23)30-32-22-11-6-19(16-36)15-25(22)40-30/h6-11,15,17-18,23-24,26,36H,4-5,12-14,16H2,1-3H3,(H,31,39)/t18-,23-,24-,26+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.310	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Research and Development Curated by ChEMBL					Assay Description Potency against human cytomegalovirus protease in HCMV pNA assay				J Med Chem 46: 4428-49 (2003) Article DOI: 10.1021/jm030810w BindingDB Entry DOI: 10.7270/Q2WH2PD8
					More data for this Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK (Homo sapiens (Human))	BDBM50442145 (CHEMBL2441271) Show SMILES O[C@H]1CC[C@@H](CC1)Nc1nc(Cc2ccccc2)cc(Nc2nc3ccc(Cl)cc3s2)n1 |r,wU:1.0,wD:4.7,(34.33,-8.73,;33,-9.52,;33.02,-11.06,;31.7,-11.84,;30.36,-11.09,;30.34,-9.56,;31.66,-8.77,;29.03,-11.88,;27.69,-11.14,;26.37,-11.93,;25.03,-11.18,;23.69,-11.97,;22.36,-11.2,;22.37,-9.66,;21.03,-8.89,;19.69,-9.66,;19.69,-11.2,;21.03,-11.97,;25,-9.64,;26.32,-8.85,;26.29,-7.31,;27.5,-6.37,;27.47,-4.83,;28.92,-4.33,;29.52,-2.9,;31.04,-2.71,;31.98,-3.93,;33.51,-3.74,;31.38,-5.35,;29.86,-5.55,;28.98,-6.82,;27.67,-9.6,)| Show InChI InChI=1S/C24H24ClN5OS/c25-16-6-11-20-21(13-16)32-24(28-20)30-22-14-18(12-15-4-2-1-3-5-15)27-23(29-22)26-17-7-9-19(31)10-8-17/h1-6,11,13-14,17,19,31H,7-10,12H2,(H2,26,27,28,29,30)/t17-,19-	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.316	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of recombinant human FLAG-tagged ITK using biotinylated GST-SAM68 as substrate after 30 mins				ACS Med Chem Lett 4: 948-52 (2013) Article DOI: 10.1021/ml400206q BindingDB Entry DOI: 10.7270/Q28P61Z7
					More data for this Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK (Homo sapiens (Human))	BDBM50442146 (CHEMBL2441270) Show SMILES Cc1ccc2nc(Nc3cc(Cc4ccccc4)nc(N[C@H]4CC[C@H](O)CC4)n3)sc2c1 |r,wU:24.25,wD:21.21,(33.51,-3.74,;31.98,-3.93,;31.04,-2.71,;29.52,-2.9,;28.92,-4.33,;27.47,-4.83,;27.5,-6.37,;26.29,-7.31,;26.32,-8.85,;25,-9.64,;25.03,-11.18,;23.69,-11.97,;22.36,-11.2,;22.37,-9.66,;21.03,-8.89,;19.69,-9.66,;19.69,-11.2,;21.03,-11.97,;26.37,-11.93,;27.69,-11.14,;29.03,-11.88,;30.36,-11.09,;31.7,-11.84,;33.02,-11.06,;33,-9.52,;34.33,-8.73,;31.66,-8.77,;30.34,-9.56,;27.67,-9.6,;28.98,-6.82,;29.86,-5.55,;31.38,-5.35,)| Show InChI InChI=1S/C25H27N5OS/c1-16-7-12-21-22(13-16)32-25(28-21)30-23-15-19(14-17-5-3-2-4-6-17)27-24(29-23)26-18-8-10-20(31)11-9-18/h2-7,12-13,15,18,20,31H,8-11,14H2,1H3,(H2,26,27,28,29,30)/t18-,20-	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.398	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of recombinant human FLAG-tagged ITK using biotinylated GST-SAM68 as substrate after 30 mins				ACS Med Chem Lett 4: 948-52 (2013) Article DOI: 10.1021/ml400206q BindingDB Entry DOI: 10.7270/Q28P61Z7
					More data for this Ligand-Target Pair
Aurora kinase B (Homo sapiens (Human))	BDBM50442149 (CHEMBL2441267) Show SMILES Cc1cnc(Nc2cc(Cc3ccccc3)nc(N[C@H]3CC[C@H](O)CC3)n2)s1 |r,wU:22.23,wD:19.19,(57.53,-16.46,;56.01,-16.27,;55.28,-14.93,;53.76,-15.22,;53.57,-16.74,;52.23,-17.49,;52.2,-19.03,;50.85,-19.77,;50.82,-21.31,;49.48,-22.06,;48.11,-21.34,;46.81,-22.18,;45.44,-21.47,;45.37,-19.93,;46.67,-19.1,;48.04,-19.8,;52.14,-22.11,;53.49,-21.36,;54.81,-22.16,;54.78,-23.7,;53.43,-24.44,;53.4,-25.98,;54.73,-26.78,;54.7,-28.32,;56.07,-26.03,;56.1,-24.49,;53.52,-19.82,;54.97,-17.41,)| Show InChI InChI=1S/C21H25N5OS/c1-14-13-22-21(28-14)26-19-12-17(11-15-5-3-2-4-6-15)24-20(25-19)23-16-7-9-18(27)10-8-16/h2-6,12-13,16,18,27H,7-11H2,1H3,(H2,22,23,24,25,26)/t16-,18-	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.501	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of Aurora-B (unknown origin) using 5FAM-PKAtide as substrate after 120 mins				ACS Med Chem Lett 4: 948-52 (2013) Article DOI: 10.1021/ml400206q BindingDB Entry DOI: 10.7270/Q28P61Z7
					More data for this Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK (Homo sapiens (Human))	BDBM50442139 (CHEMBL2441273) Show SMILES CCc1ccc2nc(Nc3cc(Cc4ccccc4)nc(N[C@H]4CC[C@H](O)CC4)n3)sc2c1 |r,wU:25.26,wD:22.22,(34.44,-4.96,;33.51,-3.74,;31.98,-3.93,;31.04,-2.71,;29.52,-2.9,;28.92,-4.33,;27.47,-4.83,;27.5,-6.37,;26.29,-7.31,;26.32,-8.85,;25,-9.64,;25.03,-11.18,;23.69,-11.97,;22.36,-11.2,;22.37,-9.66,;21.03,-8.89,;19.69,-9.66,;19.69,-11.2,;21.03,-11.97,;26.37,-11.93,;27.69,-11.14,;29.03,-11.88,;30.36,-11.09,;31.7,-11.84,;33.02,-11.06,;33,-9.52,;34.33,-8.73,;31.66,-8.77,;30.34,-9.56,;27.67,-9.6,;28.98,-6.82,;29.86,-5.55,;31.38,-5.35,)| Show InChI InChI=1S/C26H29N5OS/c1-2-17-8-13-22-23(15-17)33-26(29-22)31-24-16-20(14-18-6-4-3-5-7-18)28-25(30-24)27-19-9-11-21(32)12-10-19/h3-8,13,15-16,19,21,32H,2,9-12,14H2,1H3,(H2,27,28,29,30,31)/t19-,21-	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	0.631	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of recombinant human FLAG-tagged ITK using biotinylated GST-SAM68 as substrate after 30 mins				ACS Med Chem Lett 4: 948-52 (2013) Article DOI: 10.1021/ml400206q BindingDB Entry DOI: 10.7270/Q28P61Z7
					More data for this Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK (Homo sapiens (Human))	BDBM50442147 (CHEMBL2441269) Show SMILES O[C@H]1CC[C@@H](CC1)Nc1nc(Cc2ccccc2)cc(Nc2nc3ccccc3s2)n1 |r,wU:1.0,wD:4.7,(34.33,-8.73,;33,-9.52,;33.02,-11.06,;31.7,-11.84,;30.36,-11.09,;30.34,-9.56,;31.66,-8.77,;29.03,-11.88,;27.69,-11.14,;26.37,-11.93,;25.03,-11.18,;23.69,-11.97,;22.36,-11.2,;22.37,-9.66,;21.03,-8.89,;19.69,-9.66,;19.69,-11.2,;21.03,-11.97,;25,-9.64,;26.32,-8.85,;26.29,-7.31,;27.5,-6.37,;27.47,-4.83,;28.92,-4.33,;29.52,-2.9,;31.04,-2.71,;31.98,-3.93,;31.38,-5.35,;29.86,-5.55,;28.98,-6.82,;27.67,-9.6,)| Show InChI InChI=1S/C24H25N5OS/c30-19-12-10-17(11-13-19)25-23-26-18(14-16-6-2-1-3-7-16)15-22(28-23)29-24-27-20-8-4-5-9-21(20)31-24/h1-9,15,17,19,30H,10-14H2,(H2,25,26,27,28,29)/t17-,19-	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL 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
GlaxoSmithKline Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of recombinant human FLAG-tagged ITK using biotinylated GST-SAM68 as substrate after 30 mins				ACS Med Chem Lett 4: 948-52 (2013) Article DOI: 10.1021/ml400206q BindingDB Entry DOI: 10.7270/Q28P61Z7
					More data for this Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK (Homo sapiens (Human))	BDBM50442140 (CHEMBL2441277) Show SMILES CCc1ccc2nc(Nc3cc(Cc4ccccc4)nc(N[C@H]4CC[C@H](O)CC4)n3)sc2n1 |r,wU:25.26,wD:22.22,(34.44,-4.96,;33.5,-3.74,;31.98,-3.93,;31.04,-2.71,;29.52,-2.9,;28.92,-4.33,;27.47,-4.83,;27.5,-6.37,;26.29,-7.31,;26.32,-8.85,;25,-9.64,;25.03,-11.18,;23.69,-11.97,;22.36,-11.2,;22.36,-9.66,;21.03,-8.89,;19.69,-9.66,;19.69,-11.2,;21.03,-11.97,;26.37,-11.93,;27.69,-11.14,;29.03,-11.88,;30.36,-11.09,;31.7,-11.84,;33.02,-11.06,;33,-9.52,;34.33,-8.73,;31.66,-8.77,;30.34,-9.56,;27.67,-9.6,;28.98,-6.82,;29.86,-5.55,;31.38,-5.35,)| Show InChI InChI=1S/C25H28N6OS/c1-2-17-10-13-21-23(26-17)33-25(29-21)31-22-15-19(14-16-6-4-3-5-7-16)28-24(30-22)27-18-8-11-20(32)12-9-18/h3-7,10,13,15,18,20,32H,2,8-9,11-12,14H2,1H3,(H2,27,28,29,30,31)/t18-,20-	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL 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
GlaxoSmithKline Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of recombinant human FLAG-tagged ITK using biotinylated GST-SAM68 as substrate after 30 mins				ACS Med Chem Lett 4: 948-52 (2013) Article DOI: 10.1021/ml400206q BindingDB Entry DOI: 10.7270/Q28P61Z7
					More data for this Ligand-Target Pair
Capsid scaffolding protein (Human cytomegalovirus (strain AD169) (HHV-5) (Huma...)	BDBM50133960 ((S)-2-((3aS,6S,6aR)-4-Cyclopropanecarbonyl-6-methy...) Show SMILES CC(C)c1ccc(NC(=O)N2CCC[C@H]2C(=O)N2CC[C@H]3[C@H]2[C@H](C)C(=O)N3C(=O)C2CC2)cc1 Show InChI InChI=1S/C26H34N4O4/c1-15(2)17-8-10-19(11-9-17)27-26(34)28-13-4-5-21(28)25(33)29-14-12-20-22(29)16(3)23(31)30(20)24(32)18-6-7-18/h8-11,15-16,18,20-22H,4-7,12-14H2,1-3H3,(H,27,34)/t16-,20-,21-,22+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Research and Development Curated by ChEMBL					Assay Description Potency against human cytomegalovirus protease in HCMV pNA assay				J Med Chem 46: 4428-49 (2003) Article DOI: 10.1021/jm030810w BindingDB Entry DOI: 10.7270/Q2WH2PD8
					More data for this Ligand-Target Pair
Capsid scaffolding protein (Human cytomegalovirus (strain AD169) (HHV-5) (Huma...)	BDBM50133962 ((3S,3aR,6aS)-4-({(2S)-1-[(5-Chloro-3-methyl-1-benz...) Show SMILES C[C@H]1[C@@H]2[C@H](CCN2C(=O)[C@@H]2CCCN2C(=O)c2sc3ccc(Cl)cc3c2C)N(C(=O)C2CC2)C1=O |r| Show InChI InChI=1S/C26H28ClN3O4S/c1-13-17-12-16(27)7-8-20(17)35-22(13)26(34)28-10-3-4-19(28)25(33)29-11-9-18-21(29)14(2)23(31)30(18)24(32)15-5-6-15/h7-8,12,14-15,18-19,21H,3-6,9-11H2,1-2H3/t14-,18-,19-,21+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	2	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Research and Development Curated by ChEMBL					Assay Description Potency against human cytomegalovirus protease in HCMV pNA assay				J Med Chem 46: 4428-49 (2003) Article DOI: 10.1021/jm030810w BindingDB Entry DOI: 10.7270/Q2WH2PD8
					More data for this Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK (Homo sapiens (Human))	BDBM50442149 (CHEMBL2441267) Show SMILES Cc1cnc(Nc2cc(Cc3ccccc3)nc(N[C@H]3CC[C@H](O)CC3)n2)s1 |r,wU:22.23,wD:19.19,(57.53,-16.46,;56.01,-16.27,;55.28,-14.93,;53.76,-15.22,;53.57,-16.74,;52.23,-17.49,;52.2,-19.03,;50.85,-19.77,;50.82,-21.31,;49.48,-22.06,;48.11,-21.34,;46.81,-22.18,;45.44,-21.47,;45.37,-19.93,;46.67,-19.1,;48.04,-19.8,;52.14,-22.11,;53.49,-21.36,;54.81,-22.16,;54.78,-23.7,;53.43,-24.44,;53.4,-25.98,;54.73,-26.78,;54.7,-28.32,;56.07,-26.03,;56.1,-24.49,;53.52,-19.82,;54.97,-17.41,)| Show InChI InChI=1S/C21H25N5OS/c1-14-13-22-21(28-14)26-19-12-17(11-15-5-3-2-4-6-15)24-20(25-19)23-16-7-9-18(27)10-8-16/h2-6,12-13,16,18,27H,7-11H2,1H3,(H2,22,23,24,25,26)/t16-,18-	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of recombinant human FLAG-tagged ITK using biotinylated GST-SAM68 as substrate after 30 mins				ACS Med Chem Lett 4: 948-52 (2013) Article DOI: 10.1021/ml400206q BindingDB Entry DOI: 10.7270/Q28P61Z7
					More data for this Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK (Homo sapiens (Human))	BDBM50442150 (CHEMBL2441112) Show SMILES COc1ccc2nc(Nc3cc(Cc4ccccc4)nc(N[C@H]4CC[C@H](O)CC4)n3)sc2c1 |r,wU:25.26,wD:22.22,(39.46,-21.76,;38.71,-20.41,;37.17,-20.38,;36.42,-19.04,;34.89,-19.01,;34.11,-20.32,;32.6,-20.62,;32.41,-22.14,;31.06,-22.88,;31.04,-24.42,;29.69,-25.17,;29.66,-26.7,;28.32,-27.45,;26.94,-26.74,;25.65,-27.57,;24.28,-26.86,;24.21,-25.33,;25.51,-24.5,;26.87,-25.2,;30.98,-27.5,;32.32,-26.75,;33.65,-27.55,;33.62,-29.09,;32.27,-29.83,;32.24,-31.37,;33.56,-32.17,;33.53,-33.71,;34.9,-31.42,;34.93,-29.88,;32.35,-25.21,;33.8,-22.8,;34.85,-21.67,;36.38,-21.7,)| Show InChI InChI=1S/C25H27N5O2S/c1-32-20-11-12-21-22(15-20)33-25(28-21)30-23-14-18(13-16-5-3-2-4-6-16)27-24(29-23)26-17-7-9-19(31)10-8-17/h2-6,11-12,14-15,17,19,31H,7-10,13H2,1H3,(H2,26,27,28,29,30)/t17-,19-	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of recombinant human FLAG-tagged ITK using biotinylated GST-SAM68 as substrate after 30 mins				ACS Med Chem Lett 4: 948-52 (2013) Article DOI: 10.1021/ml400206q BindingDB Entry DOI: 10.7270/Q28P61Z7
					More data for this Ligand-Target Pair
Aurora kinase B (Homo sapiens (Human))	BDBM50442153 (CHEMBL2441283) Show SMILES O[C@H]1CC[C@@H](CC1)Nc1nc(Nc2ncc(Cc3ccccc3)s2)cc(n1)C(F)(F)c1ccc(F)cc1 |r,wU:1.0,wD:4.7,(16.64,-34.58,;16.67,-33.04,;15.34,-32.24,;15.37,-30.7,;16.72,-29.96,;18.04,-30.75,;18.01,-32.29,;16.75,-28.42,;15.43,-27.62,;15.46,-26.08,;14.14,-25.29,;14.17,-23.75,;15.51,-23,;15.7,-21.49,;17.21,-21.19,;17.96,-22.54,;19.49,-22.73,;20.42,-21.5,;21.94,-21.69,;22.87,-20.46,;22.27,-19.04,;20.73,-18.86,;19.81,-20.09,;16.91,-23.66,;12.79,-26.03,;12.76,-27.57,;14.08,-28.37,;11.42,-28.31,;10.23,-29.3,;12.4,-29.5,;10.05,-27.6,;8.75,-28.44,;7.38,-27.73,;7.31,-26.19,;5.94,-25.48,;8.61,-25.36,;9.97,-26.06,)| Show InChI InChI=1S/C27H26F3N5OS/c28-19-8-6-18(7-9-19)27(29,30)23-15-24(34-25(33-23)32-20-10-12-21(36)13-11-20)35-26-31-16-22(37-26)14-17-4-2-1-3-5-17/h1-9,15-16,20-21,36H,10-14H2,(H2,31,32,33,34,35)/t20-,21-	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of Aurora-B (unknown origin) using 5FAM-PKAtide as substrate after 120 mins				ACS Med Chem Lett 4: 948-52 (2013) Article DOI: 10.1021/ml400206q BindingDB Entry DOI: 10.7270/Q28P61Z7
					More data for this Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK (Homo sapiens (Human))	BDBM50442160 (CHEMBL2441279) Show SMILES CS(=O)(=O)N1CCOC(CNc2nc(Cc3ccccc3)cc(Nc3cc(n[nH]3)-c3ccco3)n2)C1 Show InChI InChI=1S/C24H27N7O4S/c1-36(32,33)31-9-11-34-19(16-31)15-25-24-26-18(12-17-6-3-2-4-7-17)13-22(28-24)27-23-14-20(29-30-23)21-8-5-10-35-21/h2-8,10,13-14,19H,9,11-12,15-16H2,1H3,(H3,25,26,27,28,29,30)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	6.30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of ITK (unknown origin)				ACS Med Chem Lett 4: 948-52 (2013) Article DOI: 10.1021/ml400206q BindingDB Entry DOI: 10.7270/Q28P61Z7
					More data for this Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK (Homo sapiens (Human))	BDBM50442155 (CHEMBL2441281) Show SMILES O[C@H]1CC[C@@H](CC1)Nc1nc(Nc2cc3ccccc3cn2)cc(n1)C(F)(F)c1ccc(F)cc1 |r,wU:1.0,wD:4.7,(43.15,-16.86,;43.18,-15.32,;41.86,-14.53,;41.89,-12.99,;43.24,-12.24,;44.55,-13.04,;44.52,-14.57,;43.27,-10.7,;41.95,-9.91,;41.97,-8.37,;40.65,-7.57,;40.68,-6.03,;41.99,-5.22,;43.35,-5.94,;44.66,-5.12,;46.01,-5.85,;47.32,-5.03,;47.26,-3.49,;45.91,-2.77,;44.61,-3.58,;43.23,-2.86,;41.93,-3.68,;39.3,-8.32,;39.28,-9.86,;40.6,-10.65,;37.93,-10.6,;36.74,-11.58,;38.91,-11.79,;36.57,-9.89,;35.27,-10.72,;33.9,-10.01,;33.83,-8.48,;32.46,-7.77,;35.13,-7.65,;36.49,-8.35,)| Show InChI InChI=1S/C26H24F3N5O/c27-19-7-5-18(6-8-19)26(28,29)22-14-24(33-23-13-16-3-1-2-4-17(16)15-30-23)34-25(32-22)31-20-9-11-21(35)12-10-20/h1-8,13-15,20-21,35H,9-12H2,(H2,30,31,32,33,34)/t20-,21-	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	6.30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of recombinant human FLAG-tagged ITK using biotinylated GST-SAM68 as substrate after 30 mins				ACS Med Chem Lett 4: 948-52 (2013) Article DOI: 10.1021/ml400206q BindingDB Entry DOI: 10.7270/Q28P61Z7
					More data for this Ligand-Target Pair
Capsid scaffolding protein (Human cytomegalovirus (strain AD169) (HHV-5) (Huma...)	BDBM50133951 (2-{(3S,3aR,6aS)-4-[(S)-1-(4-Isopropyl-phenylcarbam...) Show SMILES CCOC(=O)c1ccc2nc(sc2c1)N1[C@H]2CCN([C@@H]2[C@H](C)C1=O)C(=O)[C@@H]1CCCN1C(=O)Nc1ccc(cc1)C(C)C Show InChI InChI=1S/C32H37N5O5S/c1-5-42-30(40)21-10-13-23-26(17-21)43-32(34-23)37-24-14-16-36(27(24)19(4)28(37)38)29(39)25-7-6-15-35(25)31(41)33-22-11-8-20(9-12-22)18(2)3/h8-13,17-19,24-25,27H,5-7,14-16H2,1-4H3,(H,33,41)/t19-,24-,25-,27+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	7.40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Research and Development Curated by ChEMBL					Assay Description Potency against human cytomegalovirus protease in HCMV pNA assay				J Med Chem 46: 4428-49 (2003) Article DOI: 10.1021/jm030810w BindingDB Entry DOI: 10.7270/Q2WH2PD8
					More data for this Ligand-Target Pair
Capsid scaffolding protein (Human cytomegalovirus (strain AD169) (HHV-5) (Huma...)	BDBM50133989 ((S)-2-((3aS,6S,6aR)-4-Cyclopropanecarbonyl-6-methy...) Show SMILES CCCOc1ccc(cc1)-c1ccc(NC(=O)N2CCC[C@H]2C(=O)N2CC[C@H]3[C@H]2[C@H](C)C(=O)N3C(=O)C2CC2)cc1 Show InChI InChI=1S/C32H38N4O5/c1-3-19-41-25-14-10-22(11-15-25)21-8-12-24(13-9-21)33-32(40)34-17-4-5-27(34)31(39)35-18-16-26-28(35)20(2)29(37)36(26)30(38)23-6-7-23/h8-15,20,23,26-28H,3-7,16-19H2,1-2H3,(H,33,40)/t20-,26-,27-,28+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	9	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Research and Development Curated by ChEMBL					Assay Description Potency against human cytomegalovirus protease in HCMV pNA assay				J Med Chem 46: 4428-49 (2003) Article DOI: 10.1021/jm030810w BindingDB Entry DOI: 10.7270/Q2WH2PD8
					More data for this Ligand-Target Pair
Capsid scaffolding protein (Human cytomegalovirus (strain AD169) (HHV-5) (Huma...)	BDBM50133981 ((2S)-2-{[(3aS,6S,6aR)-4-(Cyclopropylcarbonyl)-6-me...) Show SMILES CCCOc1ccc(NC(=O)N2CCC[C@H]2C(=O)N2CC[C@H]3[C@H]2[C@H](C)C(=O)N3C(=O)C2CC2)cc1 |r| Show InChI InChI=1S/C26H34N4O5/c1-3-15-35-19-10-8-18(9-11-19)27-26(34)28-13-4-5-21(28)25(33)29-14-12-20-22(29)16(2)23(31)30(20)24(32)17-6-7-17/h8-11,16-17,20-22H,3-7,12-15H2,1-2H3,(H,27,34)/t16-,20-,21-,22+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	9	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Research and Development Curated by ChEMBL					Assay Description Potency against human cytomegalovirus protease in HCMV pNA assay				J Med Chem 46: 4428-49 (2003) Article DOI: 10.1021/jm030810w BindingDB Entry DOI: 10.7270/Q2WH2PD8
					More data for this Ligand-Target Pair
Capsid scaffolding protein (Human cytomegalovirus (strain AD169) (HHV-5) (Huma...)	BDBM50133952 ((S)-2-((3aS,6S,6aR)-4-Benzothiazol-2-yl-6-methyl-5...) Show SMILES CC(C)c1ccc(NC(=O)N2CCC[C@H]2C(=O)N2CC[C@H]3[C@H]2[C@H](C)C(=O)N3c2nc3ccccc3s2)cc1 Show InChI InChI=1S/C29H33N5O3S/c1-17(2)19-10-12-20(13-11-19)30-28(37)32-15-6-8-23(32)27(36)33-16-14-22-25(33)18(3)26(35)34(22)29-31-21-7-4-5-9-24(21)38-29/h4-5,7,9-13,17-18,22-23,25H,6,8,14-16H2,1-3H3,(H,30,37)/t18-,22-,23-,25+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Research and Development Curated by ChEMBL					Assay Description Potency against human cytomegalovirus protease in HCMV pNA assay				J Med Chem 46: 4428-49 (2003) Article DOI: 10.1021/jm030810w BindingDB Entry DOI: 10.7270/Q2WH2PD8
					More data for this Ligand-Target Pair
Genome polyprotein (Human rhinovirus B)	BDBM50133961 ((S)-2-{(3aS,6S,6aR)-4-[5-(Difluoro-methanesulfonyl...) Show SMILES CC(C)c1ccc(NC(=O)N2CCC[C@H]2C(=O)N2CC[C@H]3[C@H]2[C@H](C)C(=O)N3c2nc3cc(ccc3s2)S(=O)(=O)C(F)F)cc1 Show InChI InChI=1S/C30H33F2N5O5S2/c1-16(2)18-6-8-19(9-7-18)33-29(40)35-13-4-5-23(35)27(39)36-14-12-22-25(36)17(3)26(38)37(22)30-34-21-15-20(10-11-24(21)43-30)44(41,42)28(31)32/h6-11,15-17,22-23,25,28H,4-5,12-14H2,1-3H3,(H,33,40)/t17-,22-,23-,25+/m0/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Research and Development Curated by ChEMBL					Assay Description Potency against human cytomegalovirus protease in HCMV pNA assay				J Med Chem 46: 4428-49 (2003) Article DOI: 10.1021/jm030810w BindingDB Entry DOI: 10.7270/Q2WH2PD8
					More data for this Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK (Homo sapiens (Human))	BDBM50442144 (CHEMBL2441272) Show SMILES O[C@H]1CC[C@@H](CC1)Nc1nc(Cc2ccccc2)cc(Nc2nc3ccc(cc3s2)C(F)(F)F)n1 |r,wU:1.0,wD:4.7,(34.33,-8.73,;33,-9.52,;33.02,-11.06,;31.7,-11.84,;30.36,-11.09,;30.34,-9.56,;31.66,-8.77,;29.03,-11.88,;27.69,-11.14,;26.37,-11.93,;25.03,-11.18,;23.69,-11.97,;22.36,-11.2,;22.37,-9.66,;21.03,-8.89,;19.69,-9.66,;19.69,-11.2,;21.03,-11.97,;25,-9.64,;26.32,-8.85,;26.29,-7.31,;27.5,-6.37,;27.47,-4.83,;28.92,-4.33,;29.52,-2.9,;31.04,-2.71,;31.98,-3.93,;31.38,-5.35,;29.86,-5.55,;28.98,-6.82,;33.51,-3.74,;34.44,-4.96,;34.1,-2.32,;35.04,-3.73,;27.67,-9.6,)| Show InChI InChI=1S/C25H24F3N5OS/c26-25(27,28)16-6-11-20-21(13-16)35-24(31-20)33-22-14-18(12-15-4-2-1-3-5-15)30-23(32-22)29-17-7-9-19(34)10-8-17/h1-6,11,13-14,17,19,34H,7-10,12H2,(H2,29,30,31,32,33)/t17-,19-	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	13	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of recombinant human FLAG-tagged ITK using biotinylated GST-SAM68 as substrate after 30 mins				ACS Med Chem Lett 4: 948-52 (2013) Article DOI: 10.1021/ml400206q BindingDB Entry DOI: 10.7270/Q28P61Z7
					More data for this Ligand-Target Pair
Capsid scaffolding protein (Human cytomegalovirus (strain AD169) (HHV-5) (Huma...)	BDBM50133969 ((S)-2-((3aS,6S,6aR)-4-Cyclopropanecarbonyl-6-methy...) Show SMILES C[C@H]1[C@@H]2[C@H](CCN2C(=O)[C@@H]2CCCN2C(=O)Nc2ccc(cc2)C(F)(F)F)N(C(=O)C2CC2)C1=O Show InChI InChI=1S/C24H27F3N4O4/c1-13-19-17(31(20(13)32)21(33)14-4-5-14)10-12-30(19)22(34)18-3-2-11-29(18)23(35)28-16-8-6-15(7-9-16)24(25,26)27/h6-9,13-14,17-19H,2-5,10-12H2,1H3,(H,28,35)/t13-,17-,18-,19+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	15	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Research and Development Curated by ChEMBL					Assay Description Potency against human cytomegalovirus protease in HCMV pNA assay				J Med Chem 46: 4428-49 (2003) Article DOI: 10.1021/jm030810w BindingDB Entry DOI: 10.7270/Q2WH2PD8
					More data for this Ligand-Target Pair
Capsid scaffolding protein (Human cytomegalovirus (strain AD169) (HHV-5) (Huma...)	BDBM50133957 ((S)-2-[(3aS,6S,6aR)-6-Methyl-4-((2R,3S)-2-(S)-meth...) Show SMILES CC(C)c1ccc(NC(=O)N2CCC[C@H]2C(=O)N2CC[C@H]3[C@H]2[C@H](C)C(=O)N3C(=O)[C@H]2[C@@H](C)[C@H]2C)cc1 Show InChI InChI=1S/C28H38N4O4/c1-15(2)19-8-10-20(11-9-19)29-28(36)30-13-6-7-22(30)26(34)31-14-12-21-24(31)18(5)25(33)32(21)27(35)23-16(3)17(23)4/h8-11,15-18,21-24H,6-7,12-14H2,1-5H3,(H,29,36)/t16-,17+,18-,21-,22-,23-,24+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	16	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Research and Development Curated by ChEMBL					Assay Description Potency against human cytomegalovirus protease in HCMV pNA assay				J Med Chem 46: 4428-49 (2003) Article DOI: 10.1021/jm030810w BindingDB Entry DOI: 10.7270/Q2WH2PD8
					More data for this Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK (Homo sapiens (Human))	BDBM50442159 (CHEMBL2441285) Show SMILES COc1ccc2nc(Nc3cc(nc(N[C@H]4CC[C@H](O)CC4)n3)C(F)(F)c3ccc(F)cc3)sc2n1 |r,wU:18.18,wD:15.14,(18.65,-21.99,;17.9,-20.64,;16.36,-20.61,;15.62,-19.27,;14.09,-19.24,;13.3,-20.55,;11.79,-20.85,;11.6,-22.37,;10.25,-23.11,;10.23,-24.65,;8.88,-25.4,;8.85,-26.94,;10.17,-27.73,;11.52,-26.99,;12.84,-27.78,;12.81,-29.32,;11.46,-30.06,;11.43,-31.6,;12.75,-32.4,;12.73,-33.94,;14.1,-31.65,;14.13,-30.11,;11.55,-25.45,;7.51,-27.68,;6.32,-28.66,;8.28,-29.01,;6.14,-26.97,;4.84,-27.8,;3.47,-27.09,;3.4,-25.56,;2.03,-24.85,;4.7,-24.72,;6.06,-25.43,;13,-23.03,;14.04,-21.9,;15.57,-21.93,)| Show InChI InChI=1S/C24H23F3N6O2S/c1-35-20-11-10-17-21(33-20)36-23(29-17)32-19-12-18(24(26,27)13-2-4-14(25)5-3-13)30-22(31-19)28-15-6-8-16(34)9-7-15/h2-5,10-12,15-16,34H,6-9H2,1H3,(H2,28,29,30,31,32)/t15-,16-	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	16	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of recombinant human FLAG-tagged ITK using biotinylated GST-SAM68 as substrate after 30 mins				ACS Med Chem Lett 4: 948-52 (2013) Article DOI: 10.1021/ml400206q BindingDB Entry DOI: 10.7270/Q28P61Z7
					More data for this Ligand-Target Pair				3D Structure (crystal)
Tyrosine-protein kinase ITK/TSK (Homo sapiens (Human))	BDBM50442161 (CHEMBL2441278) Show SMILES NC(=O)C1CCN1c1nc(Cc2ccccc2)cc(Nc2cc(n[nH]2)C2CCC2)n1 Show InChI InChI=1S/C22H25N7O/c23-21(30)18-9-10-29(18)22-24-16(11-14-5-2-1-3-6-14)12-19(26-22)25-20-13-17(27-28-20)15-7-4-8-15/h1-3,5-6,12-13,15,18H,4,7-11H2,(H2,23,30)(H2,24,25,26,27,28)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	16	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of ITK (unknown origin)				ACS Med Chem Lett 4: 948-52 (2013) Article DOI: 10.1021/ml400206q BindingDB Entry DOI: 10.7270/Q28P61Z7
					More data for this Ligand-Target Pair
Genome polyprotein (Human rhinovirus B)	BDBM50133973 ((S)-2-[(3aS,6S,6aR)-4-(6-Fluoro-benzothiazol-2-yl)...) Show SMILES CC(C)c1ccc(NC(=O)N2CCC[C@H]2C(=O)N2CC[C@H]3[C@H]2[C@H](C)C(=O)N3c2nc3ccc(F)cc3s2)cc1 Show InChI InChI=1S/C29H32FN5O3S/c1-16(2)18-6-9-20(10-7-18)31-28(38)33-13-4-5-23(33)27(37)34-14-12-22-25(34)17(3)26(36)35(22)29-32-21-11-8-19(30)15-24(21)39-29/h6-11,15-17,22-23,25H,4-5,12-14H2,1-3H3,(H,31,38)/t17-,22-,23-,25+/m0/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	17	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Research and Development Curated by ChEMBL					Assay Description Potency against human cytomegalovirus protease in HCMV pNA assay				J Med Chem 46: 4428-49 (2003) Article DOI: 10.1021/jm030810w BindingDB Entry DOI: 10.7270/Q2WH2PD8
					More data for this Ligand-Target Pair
Capsid scaffolding protein (Human cytomegalovirus (strain AD169) (HHV-5) (Huma...)	BDBM50133980 ((2S)-2-{[(3aS,6S,6aR)-4-(Cyclopropylcarbonyl)-6-me...) Show SMILES CC(C)Oc1ccc(NC(=O)N2CCC[C@H]2C(=O)N2CC[C@H]3[C@H]2[C@H](C)C(=O)N3C(=O)C2CC2)cc1 |r| Show InChI InChI=1S/C26H34N4O5/c1-15(2)35-19-10-8-18(9-11-19)27-26(34)28-13-4-5-21(28)25(33)29-14-12-20-22(29)16(3)23(31)30(20)24(32)17-6-7-17/h8-11,15-17,20-22H,4-7,12-14H2,1-3H3,(H,27,34)/t16-,20-,21-,22+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	18	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Research and Development Curated by ChEMBL					Assay Description Potency against human cytomegalovirus protease in HCMV pNA assay				J Med Chem 46: 4428-49 (2003) Article DOI: 10.1021/jm030810w BindingDB Entry DOI: 10.7270/Q2WH2PD8
					More data for this Ligand-Target Pair
Capsid scaffolding protein (Human cytomegalovirus (strain AD169) (HHV-5) (Huma...)	BDBM50133950 ((S)-2-[(3aS,6S,6aR)-6-Methyl-5-oxo-4-(6-trifluorom...) Show SMILES CC(C)c1ccc(NC(=O)N2CCC[C@H]2C(=O)N2CC[C@H]3[C@H]2[C@H](C)C(=O)N3c2nc3ccc(OC(F)(F)F)cc3s2)cc1 Show InChI InChI=1S/C30H32F3N5O4S/c1-16(2)18-6-8-19(9-7-18)34-28(41)36-13-4-5-23(36)27(40)37-14-12-22-25(37)17(3)26(39)38(22)29-35-21-11-10-20(15-24(21)43-29)42-30(31,32)33/h6-11,15-17,22-23,25H,4-5,12-14H2,1-3H3,(H,34,41)/t17-,22-,23-,25+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Research and Development Curated by ChEMBL					Assay Description Potency against human cytomegalovirus protease in HCMV pNA assay				J Med Chem 46: 4428-49 (2003) Article DOI: 10.1021/jm030810w BindingDB Entry DOI: 10.7270/Q2WH2PD8
					More data for this Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK (Homo sapiens (Human))	BDBM50442151 (CHEMBL2441286) Show SMILES COc1ccc2nc(Nc3cc(nc(N[C@H]4CC[C@H](O)CC4)n3)C(F)(F)c3ccc(F)cc3)sc2c1 |r,wU:18.18,wD:15.14,(40.74,-21.58,;39.99,-20.23,;38.45,-20.2,;37.7,-18.85,;36.17,-18.83,;35.39,-20.14,;33.88,-20.44,;33.69,-21.95,;32.34,-22.7,;32.31,-24.24,;30.96,-24.98,;30.93,-26.52,;32.26,-27.32,;33.61,-26.57,;34.93,-27.37,;34.9,-28.91,;33.55,-29.65,;33.52,-31.19,;34.84,-31.98,;34.81,-33.52,;36.19,-31.24,;36.21,-29.7,;33.64,-25.03,;29.59,-27.26,;28.4,-28.25,;30.69,-28.36,;28.22,-26.55,;26.93,-27.39,;25.56,-26.68,;25.49,-25.14,;24.12,-24.43,;26.79,-24.31,;28.15,-25.01,;35.08,-22.61,;36.13,-21.48,;37.66,-21.51,)| Show InChI InChI=1S/C25H24F3N5O2S/c1-35-18-10-11-19-20(12-18)36-24(30-19)33-22-13-21(25(27,28)14-2-4-15(26)5-3-14)31-23(32-22)29-16-6-8-17(34)9-7-16/h2-5,10-13,16-17,34H,6-9H2,1H3,(H2,29,30,31,32,33)/t16-,17-	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of recombinant human FLAG-tagged ITK using biotinylated GST-SAM68 as substrate after 30 mins				ACS Med Chem Lett 4: 948-52 (2013) Article DOI: 10.1021/ml400206q BindingDB Entry DOI: 10.7270/Q28P61Z7
					More data for this Ligand-Target Pair
Genome polyprotein (Human rhinovirus B)	BDBM50107904 ((3S,3aR,6aS)-1-Cyclopropanecarbonyl-4-[(S)-1-(5-di...) Show SMILES C[C@H]1[C@@H]2[C@H](CCN2C(=O)[C@@H]2CCCN2S(=O)(=O)c2cccc3c(cccc23)N(C)C)N(C(=O)C2CC2)C1=O Show InChI InChI=1S/C28H34N4O5S/c1-17-25-22(32(26(17)33)27(34)18-12-13-18)14-16-30(25)28(35)23-10-6-15-31(23)38(36,37)24-11-5-7-19-20(24)8-4-9-21(19)29(2)3/h4-5,7-9,11,17-18,22-23,25H,6,10,12-16H2,1-3H3/t17-,22-,23-,25+/m0/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Research and Development Curated by ChEMBL					Assay Description Binding affinity towards Human cytomegalovirus (HCMV) protease				J Med Chem 45: 1-18 (2001) BindingDB Entry DOI: 10.7270/Q2Q52NZ1
					More data for this Ligand-Target Pair
Capsid scaffolding protein (Human cytomegalovirus (strain AD169) (HHV-5) (Huma...)	BDBM50107904 ((3S,3aR,6aS)-1-Cyclopropanecarbonyl-4-[(S)-1-(5-di...) Show SMILES C[C@H]1[C@@H]2[C@H](CCN2C(=O)[C@@H]2CCCN2S(=O)(=O)c2cccc3c(cccc23)N(C)C)N(C(=O)C2CC2)C1=O Show InChI InChI=1S/C28H34N4O5S/c1-17-25-22(32(26(17)33)27(34)18-12-13-18)14-16-30(25)28(35)23-10-6-15-31(23)38(36,37)24-11-5-7-19-20(24)8-4-9-21(19)29(2)3/h4-5,7-9,11,17-18,22-23,25H,6,10,12-16H2,1-3H3/t17-,22-,23-,25+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Research and Development Curated by ChEMBL					Assay Description Potency against human cytomegalovirus protease in HCMV pNA assay				J Med Chem 46: 4428-49 (2003) Article DOI: 10.1021/jm030810w BindingDB Entry DOI: 10.7270/Q2WH2PD8
					More data for this Ligand-Target Pair
Capsid scaffolding protein (Human cytomegalovirus (strain AD169) (HHV-5) (Huma...)	BDBM50133953 ((S)-2-((3aS,6S,6aR)-6-Methyl-5-oxo-4-thiazolo[5,4-...) Show SMILES CC(C)c1ccc(NC(=O)N2CCC[C@H]2C(=O)N2CC[C@H]3[C@H]2[C@H](C)C(=O)N3c2nc3cccnc3s2)cc1 Show InChI InChI=1S/C28H32N6O3S/c1-16(2)18-8-10-19(11-9-18)30-27(37)32-14-5-7-22(32)26(36)33-15-12-21-23(33)17(3)25(35)34(21)28-31-20-6-4-13-29-24(20)38-28/h4,6,8-11,13,16-17,21-23H,5,7,12,14-15H2,1-3H3,(H,30,37)/t17-,21-,22-,23+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	21	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Research and Development Curated by ChEMBL					Assay Description Potency against human cytomegalovirus protease in HCMV pNA assay				J Med Chem 46: 4428-49 (2003) Article DOI: 10.1021/jm030810w BindingDB Entry DOI: 10.7270/Q2WH2PD8
					More data for this Ligand-Target Pair
Capsid scaffolding protein (Human cytomegalovirus (strain AD169) (HHV-5) (Huma...)	BDBM50133992 ((3S,3aR,6aS)-4-[(S)-1-(Biphenyl-4-carbonyl)-pyrrol...) Show SMILES C[C@H]1[C@@H]2[C@H](CCN2C(=O)[C@@H]2CCCN2C(=O)c2ccc(cc2)-c2ccccc2)N(C(=O)C2CC2)C1=O Show InChI InChI=1S/C29H31N3O4/c1-18-25-23(32(26(18)33)28(35)22-13-14-22)15-17-31(25)29(36)24-8-5-16-30(24)27(34)21-11-9-20(10-12-21)19-6-3-2-4-7-19/h2-4,6-7,9-12,18,22-25H,5,8,13-17H2,1H3/t18-,23-,24-,25+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	21	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Research and Development Curated by ChEMBL					Assay Description Potency against human cytomegalovirus protease in HCMV pNA assay				J Med Chem 46: 4428-49 (2003) Article DOI: 10.1021/jm030810w BindingDB Entry DOI: 10.7270/Q2WH2PD8
					More data for this Ligand-Target Pair
Genome polyprotein (Human rhinovirus B)	BDBM50133974 ((S)-2-[(3aS,6S,6aR)-4-(5-Methoxy-benzothiazol-2-yl...) Show SMILES COc1ccc2sc(nc2c1)N1[C@H]2CCN([C@@H]2[C@H](C)C1=O)C(=O)[C@@H]1CCCN1C(=O)Nc1ccc(cc1)C(C)C Show InChI InChI=1S/C30H35N5O4S/c1-17(2)19-7-9-20(10-8-19)31-29(38)33-14-5-6-24(33)28(37)34-15-13-23-26(34)18(3)27(36)35(23)30-32-22-16-21(39-4)11-12-25(22)40-30/h7-12,16-18,23-24,26H,5-6,13-15H2,1-4H3,(H,31,38)/t18-,23-,24-,26+/m0/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	22	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Research and Development Curated by ChEMBL					Assay Description Potency against human cytomegalovirus protease in HCMV pNA assay				J Med Chem 46: 4428-49 (2003) Article DOI: 10.1021/jm030810w BindingDB Entry DOI: 10.7270/Q2WH2PD8
					More data for this Ligand-Target Pair
Capsid scaffolding protein (Human cytomegalovirus (strain AD169) (HHV-5) (Huma...)	BDBM50133975 ((S)-2-[(3aS,6S,6aR)-6-Methyl-4-(6-nitro-benzothiaz...) Show SMILES CC(C)c1ccc(NC(=O)N2CCC[C@H]2C(=O)N2CC[C@H]3[C@H]2[C@H](C)C(=O)N3c2nc3ccc(cc3s2)[N+]([O-])=O)cc1 Show InChI InChI=1S/C29H32N6O5S/c1-16(2)18-6-8-19(9-7-18)30-28(38)32-13-4-5-23(32)27(37)33-14-12-22-25(33)17(3)26(36)34(22)29-31-21-11-10-20(35(39)40)15-24(21)41-29/h6-11,15-17,22-23,25H,4-5,12-14H2,1-3H3,(H,30,38)/t17-,22-,23-,25+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	25	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Research and Development Curated by ChEMBL					Assay Description Potency against human cytomegalovirus protease in HCMV pNA assay				J Med Chem 46: 4428-49 (2003) Article DOI: 10.1021/jm030810w BindingDB Entry DOI: 10.7270/Q2WH2PD8
					More data for this Ligand-Target Pair
Genome polyprotein (Human rhinovirus B)	BDBM50133959 ((S)-2-[(3aS,6S,6aR)-4-(5-Chloro-benzothiazol-2-yl)...) Show SMILES CC(C)c1ccc(NC(=O)N2CCC[C@H]2C(=O)N2CC[C@H]3[C@H]2[C@H](C)C(=O)N3c2nc3cc(Cl)ccc3s2)cc1 Show InChI InChI=1S/C29H32ClN5O3S/c1-16(2)18-6-9-20(10-7-18)31-28(38)33-13-4-5-23(33)27(37)34-14-12-22-25(34)17(3)26(36)35(22)29-32-21-15-19(30)8-11-24(21)39-29/h6-11,15-17,22-23,25H,4-5,12-14H2,1-3H3,(H,31,38)/t17-,22-,23-,25+/m0/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	27	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Research and Development Curated by ChEMBL					Assay Description Potency against human cytomegalovirus protease in HCMV pNA assay				J Med Chem 46: 4428-49 (2003) Article DOI: 10.1021/jm030810w BindingDB Entry DOI: 10.7270/Q2WH2PD8
					More data for this Ligand-Target Pair
Capsid scaffolding protein (Human cytomegalovirus (strain AD169) (HHV-5) (Huma...)	BDBM50133964 ((3S,3aR,6aS)-1-Cyclopropanecarbonyl-3-methyl-4-[(S...) Show SMILES CCCOc1ccc(cc1)S(=O)(=O)N1CCC[C@H]1C(=O)N1CC[C@H]2[C@H]1[C@H](C)C(=O)N2C(=O)C1CC1 Show InChI InChI=1S/C25H33N3O6S/c1-3-15-34-18-8-10-19(11-9-18)35(32,33)27-13-4-5-21(27)25(31)26-14-12-20-22(26)16(2)23(29)28(20)24(30)17-6-7-17/h8-11,16-17,20-22H,3-7,12-15H2,1-2H3/t16-,20-,21-,22+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	33	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Research and Development Curated by ChEMBL					Assay Description Potency against human cytomegalovirus protease in HCMV pNA assay				J Med Chem 46: 4428-49 (2003) Article DOI: 10.1021/jm030810w BindingDB Entry DOI: 10.7270/Q2WH2PD8
					More data for this Ligand-Target Pair
Capsid scaffolding protein (Human cytomegalovirus (strain AD169) (HHV-5) (Huma...)	BDBM50133978 ((3S,3aR,6aS)-1-Cyclopropanecarbonyl-3-methyl-4-[(S...) Show SMILES CCCOc1ccc(cc1)-c1ccc(cc1)S(=O)(=O)N1CCC[C@H]1C(=O)N1CC[C@H]2[C@H]1[C@H](C)C(=O)N2C(=O)C1CC1 Show InChI InChI=1S/C31H37N3O6S/c1-3-19-40-24-12-8-21(9-13-24)22-10-14-25(15-11-22)41(38,39)33-17-4-5-27(33)31(37)32-18-16-26-28(32)20(2)29(35)34(26)30(36)23-6-7-23/h8-15,20,23,26-28H,3-7,16-19H2,1-2H3/t20-,26-,27-,28+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	33	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Research and Development Curated by ChEMBL					Assay Description Potency against human cytomegalovirus protease in HCMV pNA assay				J Med Chem 46: 4428-49 (2003) Article DOI: 10.1021/jm030810w BindingDB Entry DOI: 10.7270/Q2WH2PD8
					More data for this Ligand-Target Pair
Genome polyprotein (Human rhinovirus B)	BDBM50107914 (4-Acetyl-1-[1-(5-dimethylamino-naphthalene-1-sulfo...) Show SMILES C[C@H]1[C@@H]2[C@H](CCN2C(=O)[C@@H]2CCCN2S(=O)(=O)c2cccc3c(cccc23)N(C)C)N(C(C)=O)C1=O Show InChI InChI=1S/C26H32N4O5S/c1-16-24-21(30(17(2)31)25(16)32)13-15-28(24)26(33)22-11-7-14-29(22)36(34,35)23-12-6-8-18-19(23)9-5-10-20(18)27(3)4/h5-6,8-10,12,16,21-22,24H,7,11,13-15H2,1-4H3/t16-,21-,22-,24+/m0/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	34	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Research and Development Curated by ChEMBL					Assay Description Binding affinity towards Human cytomegalovirus (HCMV) protease				J Med Chem 45: 1-18 (2001) BindingDB Entry DOI: 10.7270/Q2Q52NZ1
					More data for this Ligand-Target Pair
Capsid scaffolding protein (Human cytomegalovirus (strain AD169) (HHV-5) (Huma...)	BDBM50133977 ((2S)-2-{[(3aS,6S,6aR)-4-(Cyclopropylcarbonyl)-6-me...) Show SMILES C[C@H]1[C@@H]2[C@H](CCN2C(=O)[C@@H]2CCCN2C(=O)Nc2ccc(Cl)cc2)N(C(=O)C2CC2)C1=O |r| Show InChI InChI=1S/C23H27ClN4O4/c1-13-19-17(28(20(13)29)21(30)14-4-5-14)10-12-27(19)22(31)18-3-2-11-26(18)23(32)25-16-8-6-15(24)7-9-16/h6-9,13-14,17-19H,2-5,10-12H2,1H3,(H,25,32)/t13-,17-,18-,19+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	38	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Research and Development Curated by ChEMBL					Assay Description Potency against human cytomegalovirus protease in HCMV pNA assay				J Med Chem 46: 4428-49 (2003) Article DOI: 10.1021/jm030810w BindingDB Entry DOI: 10.7270/Q2WH2PD8
					More data for this Ligand-Target Pair
Genome polyprotein (Human rhinovirus B)	BDBM50133956 ((S)-2-[(3aS,6S,6aR)-4-(4-Methoxy-benzothiazol-2-yl...) Show SMILES COc1cccc2sc(nc12)N1[C@H]2CCN([C@@H]2[C@H](C)C1=O)C(=O)[C@@H]1CCCN1C(=O)Nc1ccc(cc1)C(C)C Show InChI InChI=1S/C30H35N5O4S/c1-17(2)19-10-12-20(13-11-19)31-29(38)33-15-6-7-22(33)28(37)34-16-14-21-26(34)18(3)27(36)35(21)30-32-25-23(39-4)8-5-9-24(25)40-30/h5,8-13,17-18,21-22,26H,6-7,14-16H2,1-4H3,(H,31,38)/t18-,21-,22-,26+/m0/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	38	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Research and Development Curated by ChEMBL					Assay Description Potency against human cytomegalovirus protease in HCMV pNA assay				J Med Chem 46: 4428-49 (2003) Article DOI: 10.1021/jm030810w BindingDB Entry DOI: 10.7270/Q2WH2PD8
					More data for this Ligand-Target Pair
Capsid scaffolding protein (Human cytomegalovirus (strain AD169) (HHV-5) (Huma...)	BDBM50133979 ((3S,3aR,6aS)-1-Cyclopropanecarbonyl-4-[(S)-1-(4-is...) Show SMILES CC(C)Oc1ccc(cc1)S(=O)(=O)N1CCC[C@H]1C(=O)N1CC[C@H]2[C@H]1[C@H](C)C(=O)N2C(=O)C1CC1 Show InChI InChI=1S/C25H33N3O6S/c1-15(2)34-18-8-10-19(11-9-18)35(32,33)27-13-4-5-21(27)25(31)26-14-12-20-22(26)16(3)23(29)28(20)24(30)17-6-7-17/h8-11,15-17,20-22H,4-7,12-14H2,1-3H3/t16-,20-,21-,22+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	39	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Research and Development Curated by ChEMBL					Assay Description Potency against human cytomegalovirus protease in HCMV pNA assay				J Med Chem 46: 4428-49 (2003) Article DOI: 10.1021/jm030810w BindingDB Entry DOI: 10.7270/Q2WH2PD8
					More data for this Ligand-Target Pair
Capsid scaffolding protein (Human cytomegalovirus (strain AD169) (HHV-5) (Huma...)	BDBM50133988 ((3S,3aR,6aS)-1-(Cyclopropylcarbonyl)-3-methyl-4-{[...) Show SMILES C[C@H]1[C@@H]2[C@H](CCN2C(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc3ccccc3c2)N(C(=O)C2CC2)C1=O |r| Show InChI InChI=1S/C26H29N3O5S/c1-16-23-21(29(24(16)30)25(31)18-8-9-18)12-14-27(23)26(32)22-7-4-13-28(22)35(33,34)20-11-10-17-5-2-3-6-19(17)15-20/h2-3,5-6,10-11,15-16,18,21-23H,4,7-9,12-14H2,1H3/t16-,21-,22-,23+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Research and Development Curated by ChEMBL					Assay Description Potency against human cytomegalovirus protease in HCMV pNA assay				J Med Chem 46: 4428-49 (2003) Article DOI: 10.1021/jm030810w BindingDB Entry DOI: 10.7270/Q2WH2PD8
					More data for this Ligand-Target Pair
Genome polyprotein (Human rhinovirus B)	BDBM50133982 ((S)-2-[(3aS,6S,6aR)-4-(4-Chloro-benzothiazol-2-yl)...) Show SMILES CC(C)c1ccc(NC(=O)N2CCC[C@H]2C(=O)N2CC[C@H]3[C@H]2[C@H](C)C(=O)N3c2nc3c(Cl)cccc3s2)cc1 Show InChI InChI=1S/C29H32ClN5O3S/c1-16(2)18-9-11-19(12-10-18)31-28(38)33-14-5-7-22(33)27(37)34-15-13-21-25(34)17(3)26(36)35(21)29-32-24-20(30)6-4-8-23(24)39-29/h4,6,8-12,16-17,21-22,25H,5,7,13-15H2,1-3H3,(H,31,38)/t17-,21-,22-,25+/m0/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	41	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Research and Development Curated by ChEMBL					Assay Description Potency against human cytomegalovirus protease in HCMV pNA assay				J Med Chem 46: 4428-49 (2003) Article DOI: 10.1021/jm030810w BindingDB Entry DOI: 10.7270/Q2WH2PD8
					More data for this Ligand-Target Pair
Capsid scaffolding protein (Human cytomegalovirus (strain AD169) (HHV-5) (Huma...)	BDBM50133985 ((S)-2-[(3aS,6S,6aR)-4-(6-Methoxy-benzothiazol-2-yl...) Show SMILES COc1ccc2nc(sc2c1)N1[C@H]2CCN([C@@H]2[C@H](C)C1=O)C(=O)[C@@H]1CCCN1C(=O)Nc1ccc(cc1)C(C)C Show InChI InChI=1S/C30H35N5O4S/c1-17(2)19-7-9-20(10-8-19)31-29(38)33-14-5-6-24(33)28(37)34-15-13-23-26(34)18(3)27(36)35(23)30-32-22-12-11-21(39-4)16-25(22)40-30/h7-12,16-18,23-24,26H,5-6,13-15H2,1-4H3,(H,31,38)/t18-,23-,24-,26+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	43	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Research and Development Curated by ChEMBL					Assay Description Potency against human cytomegalovirus protease in HCMV pNA assay				J Med Chem 46: 4428-49 (2003) Article DOI: 10.1021/jm030810w BindingDB Entry DOI: 10.7270/Q2WH2PD8
					More data for this Ligand-Target Pair
Capsid scaffolding protein (Human cytomegalovirus (strain AD169) (HHV-5) (Huma...)	BDBM50133949 ((3S,3aR,6aS)-1-Cyclopropanecarbonyl-3-methyl-4-[(S...) Show SMILES C[C@H]1[C@@H]2[C@H](CCN2C(=O)[C@@H]2CCCN2S(=O)(=O)c2cccc3ccccc23)N(C(=O)C2CC2)C1=O Show InChI InChI=1S/C26H29N3O5S/c1-16-23-20(29(24(16)30)25(31)18-11-12-18)13-15-27(23)26(32)21-9-5-14-28(21)35(33,34)22-10-4-7-17-6-2-3-8-19(17)22/h2-4,6-8,10,16,18,20-21,23H,5,9,11-15H2,1H3/t16-,20-,21-,23+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	60	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Research and Development Curated by ChEMBL					Assay Description Potency against human cytomegalovirus protease in HCMV pNA assay				J Med Chem 46: 4428-49 (2003) Article DOI: 10.1021/jm030810w BindingDB Entry DOI: 10.7270/Q2WH2PD8
					More data for this Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK (Homo sapiens (Human))	BDBM50442153 (CHEMBL2441283) Show SMILES O[C@H]1CC[C@@H](CC1)Nc1nc(Nc2ncc(Cc3ccccc3)s2)cc(n1)C(F)(F)c1ccc(F)cc1 |r,wU:1.0,wD:4.7,(16.64,-34.58,;16.67,-33.04,;15.34,-32.24,;15.37,-30.7,;16.72,-29.96,;18.04,-30.75,;18.01,-32.29,;16.75,-28.42,;15.43,-27.62,;15.46,-26.08,;14.14,-25.29,;14.17,-23.75,;15.51,-23,;15.7,-21.49,;17.21,-21.19,;17.96,-22.54,;19.49,-22.73,;20.42,-21.5,;21.94,-21.69,;22.87,-20.46,;22.27,-19.04,;20.73,-18.86,;19.81,-20.09,;16.91,-23.66,;12.79,-26.03,;12.76,-27.57,;14.08,-28.37,;11.42,-28.31,;10.23,-29.3,;12.4,-29.5,;10.05,-27.6,;8.75,-28.44,;7.38,-27.73,;7.31,-26.19,;5.94,-25.48,;8.61,-25.36,;9.97,-26.06,)| Show InChI InChI=1S/C27H26F3N5OS/c28-19-8-6-18(7-9-19)27(29,30)23-15-24(34-25(33-23)32-20-10-12-21(36)13-11-20)35-26-31-16-22(37-26)14-17-4-2-1-3-5-17/h1-9,15-16,20-21,36H,10-14H2,(H2,31,32,33,34,35)/t20-,21-	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	63	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of recombinant human FLAG-tagged ITK using biotinylated GST-SAM68 as substrate after 30 mins				ACS Med Chem Lett 4: 948-52 (2013) Article DOI: 10.1021/ml400206q BindingDB Entry DOI: 10.7270/Q28P61Z7
					More data for this Ligand-Target Pair
Aurora kinase B (Homo sapiens (Human))	BDBM50442140 (CHEMBL2441277) Show SMILES CCc1ccc2nc(Nc3cc(Cc4ccccc4)nc(N[C@H]4CC[C@H](O)CC4)n3)sc2n1 |r,wU:25.26,wD:22.22,(34.44,-4.96,;33.5,-3.74,;31.98,-3.93,;31.04,-2.71,;29.52,-2.9,;28.92,-4.33,;27.47,-4.83,;27.5,-6.37,;26.29,-7.31,;26.32,-8.85,;25,-9.64,;25.03,-11.18,;23.69,-11.97,;22.36,-11.2,;22.36,-9.66,;21.03,-8.89,;19.69,-9.66,;19.69,-11.2,;21.03,-11.97,;26.37,-11.93,;27.69,-11.14,;29.03,-11.88,;30.36,-11.09,;31.7,-11.84,;33.02,-11.06,;33,-9.52,;34.33,-8.73,;31.66,-8.77,;30.34,-9.56,;27.67,-9.6,;28.98,-6.82,;29.86,-5.55,;31.38,-5.35,)| Show InChI InChI=1S/C25H28N6OS/c1-2-17-10-13-21-23(26-17)33-25(29-21)31-22-15-19(14-16-6-4-3-5-7-16)28-24(30-22)27-18-8-11-20(32)12-9-18/h3-7,10,13,15,18,20,32H,2,8-9,11-12,14H2,1H3,(H2,27,28,29,30,31)/t18-,20-	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	63	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of Aurora-B (unknown origin) using 5FAM-PKAtide as substrate after 120 mins				ACS Med Chem Lett 4: 948-52 (2013) Article DOI: 10.1021/ml400206q BindingDB Entry DOI: 10.7270/Q28P61Z7
					More data for this Ligand-Target Pair

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