Compile Data Set for Download or QSAR

Found 2308 hits with Last Name = 'mack' and Initial = 'h'   

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))	BDBM50015266 (CHEMBL3263053) Show SMILES CN(C)CC[C@@H](c1ccccc1)n1cc(NC(=O)c2n[nH]c3cc(ccc23)-c2cn[nH]c2)cn1 |r| Show InChI InChI=1S/C25H26N8O/c1-32(2)11-10-23(17-6-4-3-5-7-17)33-16-20(15-28-33)29-25(34)24-21-9-8-18(12-22(21)30-31-24)19-13-26-27-14-19/h3-9,12-16,23H,10-11H2,1-2H3,(H,26,27)(H,29,34)(H,30,31)/t23-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	0.100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Genentech Inc. Curated by ChEMBL					Assay Description Inhibition of GST-tagged full length ITK (unknown origin) using BLK peptide as substrate after 35 mins				J Med Chem 57: 5714-27 (2014) Article DOI: 10.1021/jm500550e BindingDB Entry DOI: 10.7270/Q2ZK5J7T
					More data for this Ligand-Target Pair				3D Structure (crystal)
5-hydroxytryptamine receptor 1B (Homo sapiens (Human))	BDBM50175484 (3-[2-(4-isoquinolin-8-yl-piperazin-1-yl)-ethyl]-7-...) Show SMILES CN1CCc2c(C1)sc1ncn(CCN3CCN(CC3)c3cccc4ccncc34)c(=O)c21 Show InChI InChI=1S/C25H28N6OS/c1-28-8-6-19-22(16-28)33-24-23(19)25(32)31(17-27-24)14-11-29-9-12-30(13-10-29)21-4-2-3-18-5-7-26-15-20(18)21/h2-5,7,15,17H,6,8-14,16H2,1H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Abbott GmbH & Co. KG Curated by ChEMBL					Assay Description Inhibitory activity against human recombinant 5HT1B receptor co-expressed with G-protein chimera Gqo5 in HEK293 cells by FLIPR				Bioorg Med Chem Lett 15: 5567-73 (2005) Article DOI: 10.1016/j.bmcl.2005.04.077 BindingDB Entry DOI: 10.7270/Q2CR5SX4
					More data for this Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK (Homo sapiens (Human))	BDBM50037076 (CHEMBL3355737) Show SMILES O[C@H]1CC[C@@H](CC1)Nc1cc(cc(Nc2cc([nH]n2)C2CCCC2)n1)S(=O)(=O)c1ccccc1 |r,wU:4.7,wD:1.0,(11.82,-31.11,;11.83,-29.57,;13.16,-28.8,;13.17,-27.26,;11.84,-26.5,;10.5,-27.26,;10.5,-28.8,;11.83,-24.96,;10.5,-24.19,;9.16,-24.96,;7.83,-24.19,;7.83,-22.65,;9.16,-21.88,;9.15,-20.34,;10.49,-19.56,;11.9,-20.19,;12.93,-19.05,;12.15,-17.72,;10.65,-18.04,;14.46,-19.19,;15.24,-20.52,;16.74,-20.2,;16.9,-18.67,;15.49,-18.04,;10.49,-22.64,;6.49,-24.96,;7.25,-26.29,;5.72,-26.28,;5.16,-24.19,;5.17,-22.65,;3.84,-21.88,;2.5,-22.65,;2.51,-24.2,;3.84,-24.96,)| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.170	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Evotec UK Ltd Curated by ChEMBL					Assay Description Inhibition of GST-tagged full-length ITK (unknown origin) using Ac-EFPIYDFLPAKKK-NH2 as substrate after 35 mins by LC/MS analysis				Bioorg Med Chem Lett 24: 5818-23 (2014) Article DOI: 10.1016/j.bmcl.2014.10.020 BindingDB Entry DOI: 10.7270/Q2NK3GNT
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 1A (Homo sapiens (Human))	BDBM50175479 (7-methyl-3-[2-(4-quinolin-8-yl-piperazin-1-yl)-eth...) Show SMILES CN1CCc2c(C1)sc1ncn(CCN3CCN(CC3)c3cccc4cccnc34)c(=O)c21 Show InChI InChI=1S/C25H28N6OS/c1-28-9-7-19-21(16-28)33-24-22(19)25(32)31(17-27-24)15-12-29-10-13-30(14-11-29)20-6-2-4-18-5-3-8-26-23(18)20/h2-6,8,17H,7,9-16H2,1H3	PDB UniProtKB/SwissProt 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
Abbott GmbH & Co. KG Curated by ChEMBL					Assay Description Displacement of [35S]GTPgammaS from human recombinant 5HT1A receptor				Bioorg Med Chem Lett 15: 5567-73 (2005) Article DOI: 10.1016/j.bmcl.2005.04.077 BindingDB Entry DOI: 10.7270/Q2CR5SX4
					More data for this Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK (Homo sapiens (Human))	BDBM50022940 (CHEMBL3298373) Show SMILES CC1(C)CCc2c(C1)[nH]nc2C(=O)Nc1cnn(c1)[C@@H](C1CCNCC1)c1ccccc1 |r| Show InChI InChI=1S/C25H32N6O/c1-25(2)11-8-20-21(14-25)29-30-22(20)24(32)28-19-15-27-31(16-19)23(17-6-4-3-5-7-17)18-9-12-26-13-10-18/h3-7,15-16,18,23,26H,8-14H2,1-2H3,(H,28,32)(H,29,30)/t23-/m1/s1	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
Genentech Inc. Curated by ChEMBL					Assay Description Inhibition of GST-tagged full length ITK (unknown origin) using BLK peptide as substrate after 35 mins				J Med Chem 57: 5714-27 (2014) Article DOI: 10.1021/jm500550e BindingDB Entry DOI: 10.7270/Q2ZK5J7T
					More data for this Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK (Homo sapiens (Human))	BDBM50037066 (CHEMBL3355728) Show SMILES Cc1cnc(Nc2cc(cc(N[C@H]3CC[C@H](O)CC3)n2)S(=O)(=O)c2ccccc2)s1 |r,wU:12.11,wD:15.15,(26,-11.56,;24.47,-11.4,;23.69,-10.07,;22.19,-10.39,;22.03,-11.92,;20.69,-12.69,;20.7,-14.23,;19.37,-15,;19.37,-16.55,;20.7,-17.32,;22.04,-16.55,;23.37,-17.31,;23.38,-18.85,;24.71,-19.61,;24.7,-21.15,;23.37,-21.92,;23.37,-23.46,;22.04,-21.15,;22.04,-19.62,;22.03,-15,;18.03,-17.31,;18.79,-18.64,;17.26,-18.64,;16.7,-16.54,;16.71,-15,;15.38,-14.23,;14.04,-15,;14.05,-16.55,;15.38,-17.31,;23.44,-12.55,)| Show InChI InChI=1S/C21H24N4O3S2/c1-14-13-22-21(29-14)25-20-12-18(30(27,28)17-5-3-2-4-6-17)11-19(24-20)23-15-7-9-16(26)10-8-15/h2-6,11-13,15-16,26H,7-10H2,1H3,(H2,22,23,24,25)/t15-,16-	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	0.270	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Evotec UK Ltd Curated by ChEMBL					Assay Description Inhibition of GST-tagged full-length ITK (unknown origin) using Ac-EFPIYDFLPAKKK-NH2 as substrate after 35 mins by LC/MS analysis				Bioorg Med Chem Lett 24: 5818-23 (2014) Article DOI: 10.1016/j.bmcl.2014.10.020 BindingDB Entry DOI: 10.7270/Q2NK3GNT
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 1A (Homo sapiens (Human))	BDBM50175484 (3-[2-(4-isoquinolin-8-yl-piperazin-1-yl)-ethyl]-7-...) Show SMILES CN1CCc2c(C1)sc1ncn(CCN3CCN(CC3)c3cccc4ccncc34)c(=O)c21 Show InChI InChI=1S/C25H28N6OS/c1-28-8-6-19-22(16-28)33-24-23(19)25(32)31(17-27-24)14-11-29-9-12-30(13-10-29)21-4-2-3-18-5-7-26-15-20(18)21/h2-5,7,15,17H,6,8-14,16H2,1H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL 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
Abbott GmbH & Co. KG Curated by ChEMBL					Assay Description Displacement of [35S]GTPgammaS from human recombinant 5HT1A receptor				Bioorg Med Chem Lett 15: 5567-73 (2005) Article DOI: 10.1016/j.bmcl.2005.04.077 BindingDB Entry DOI: 10.7270/Q2CR5SX4
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 1B (Homo sapiens (Human))	BDBM50175479 (7-methyl-3-[2-(4-quinolin-8-yl-piperazin-1-yl)-eth...) Show SMILES CN1CCc2c(C1)sc1ncn(CCN3CCN(CC3)c3cccc4cccnc34)c(=O)c21 Show InChI InChI=1S/C25H28N6OS/c1-28-9-7-19-21(16-28)33-24-22(19)25(32)31(17-27-24)15-12-29-10-13-30(14-11-29)20-6-2-4-18-5-3-8-26-23(18)20/h2-6,8,17H,7,9-16H2,1H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL 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
Abbott GmbH & Co. KG Curated by ChEMBL					Assay Description Inhibitory activity against human recombinant 5HT1B receptor co-expressed with G-protein chimera Gqo5 in HEK293 cells by FLIPR				Bioorg Med Chem Lett 15: 5567-73 (2005) Article DOI: 10.1016/j.bmcl.2005.04.077 BindingDB Entry DOI: 10.7270/Q2CR5SX4
					More data for this Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK (Homo sapiens (Human))	BDBM50037077 (CHEMBL3355738) Show SMILES O[C@H]1CC[C@@H](CC1)Nc1cc(cc(Nc2cc([nH]n2)C2CCCCC2)n1)S(=O)(=O)c1ccccc1 |r,wU:4.7,wD:1.0,(26.39,-31.95,;26.39,-30.41,;27.73,-29.64,;27.73,-28.09,;26.4,-27.34,;25.06,-28.1,;25.06,-29.63,;26.4,-25.8,;25.06,-25.03,;23.73,-25.8,;22.39,-25.03,;22.39,-23.48,;23.72,-22.71,;23.72,-21.17,;25.05,-20.4,;26.46,-21.03,;27.49,-19.88,;26.71,-18.55,;25.21,-18.88,;29.01,-20.04,;29.64,-21.44,;31.16,-21.6,;32.07,-20.36,;31.44,-18.95,;29.91,-18.79,;25.06,-23.48,;21.05,-25.79,;21.81,-27.12,;20.28,-27.12,;19.72,-25.03,;19.73,-23.49,;18.4,-22.72,;17.07,-23.49,;17.07,-25.03,;18.4,-25.8,)| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.380	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Evotec UK Ltd Curated by ChEMBL					Assay Description Inhibition of GST-tagged full-length ITK (unknown origin) using Ac-EFPIYDFLPAKKK-NH2 as substrate after 35 mins by LC/MS analysis				Bioorg Med Chem Lett 24: 5818-23 (2014) Article DOI: 10.1016/j.bmcl.2014.10.020 BindingDB Entry DOI: 10.7270/Q2NK3GNT
					More data for this Ligand-Target Pair
Cell division cycle 7-related protein kinase (Homo sapiens (Human))	BDBM185854 (US9163007, 185) Show SMILES CN(C)c1ccc(cc1)-c1c(nnn1Cc1ccccc1)-c1ccc2[nH]nc(N)c2c1 Show InChI InChI=1S/C24H23N7/c1-30(2)19-11-8-17(9-12-19)23-22(18-10-13-21-20(14-18)24(25)28-26-21)27-29-31(23)15-16-6-4-3-5-7-16/h3-14H,15H2,1-2H3,(H3,25,26,28)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	0.400	n/a	n/a	n/a	n/a	n/a	n/a	7.5	n/a
AbbVie Inc. US Patent					Assay Description 11 data point. Cdc7 kinase assays were carried out in 25 mM HEPES, pH 7.5, 1 mM DTT, 10 mM MgCl2, 100 μM Na3VO4, and 0.075 mg/ml Triton X-100 u...				US Patent US9163007 (2015) BindingDB Entry DOI: 10.7270/Q2KW5DTG
					More data for this Ligand-Target Pair
Cell division cycle 7-related protein kinase (Homo sapiens (Human))	BDBM50388878 (CHEMBL1999931 | US9163007, 73) Show SMILES O=C(Nc1n[nH]c2ccc(cc12)-c1cn(Cc2ccccc2)nn1)c1ccccc1 Show InChI InChI=1S/C23H18N6O/c30-23(17-9-5-2-6-10-17)24-22-19-13-18(11-12-20(19)25-27-22)21-15-29(28-26-21)14-16-7-3-1-4-8-16/h1-13,15H,14H2,(H2,24,25,27,30)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	US Patent	0.400	n/a	n/a	n/a	n/a	n/a	n/a	7.5	n/a
AbbVie Inc. US Patent					Assay Description 6 data point. Cdc7 kinase assays were carried out in 25 mM HEPES, pH 7.5, 1 mM DTT, 10 mM MgCl2, 100 μM Na3VO4, and 0.075 mg/ml Triton X-100 us...				US Patent US9163007 (2015) BindingDB Entry DOI: 10.7270/Q2KW5DTG
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 1A (Homo sapiens (Human))	BDBM50175485 (3-[2-(4-benzo[b]thiophen-7-yl-piperazin-1-yl)-ethy...) Show SMILES CN1CCc2c(C1)sc1ncn(CCN3CCN(CC3)c3cccc4ccsc34)c(=O)c21 Show InChI InChI=1S/C24H27N5OS2/c1-26-7-5-18-20(15-26)32-23-21(18)24(30)29(16-25-23)13-10-27-8-11-28(12-9-27)19-4-2-3-17-6-14-31-22(17)19/h2-4,6,14,16H,5,7-13,15H2,1H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.400	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Abbott GmbH & Co. KG Curated by ChEMBL					Assay Description Displacement of [35S]GTPgammaS from human recombinant 5HT1A receptor				Bioorg Med Chem Lett 15: 5567-73 (2005) Article DOI: 10.1016/j.bmcl.2005.04.077 BindingDB Entry DOI: 10.7270/Q2CR5SX4
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 1B (Homo sapiens (Human))	BDBM50175485 (3-[2-(4-benzo[b]thiophen-7-yl-piperazin-1-yl)-ethy...) Show SMILES CN1CCc2c(C1)sc1ncn(CCN3CCN(CC3)c3cccc4ccsc34)c(=O)c21 Show InChI InChI=1S/C24H27N5OS2/c1-26-7-5-18-20(15-26)32-23-21(18)24(30)29(16-25-23)13-10-27-8-11-28(12-9-27)19-4-2-3-17-6-14-31-22(17)19/h2-4,6,14,16H,5,7-13,15H2,1H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.400	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Abbott GmbH & Co. KG Curated by ChEMBL					Assay Description Inhibitory activity against human recombinant 5HT1B receptor co-expressed with G-protein chimera Gqo5 in HEK293 cells by FLIPR				Bioorg Med Chem Lett 15: 5567-73 (2005) Article DOI: 10.1016/j.bmcl.2005.04.077 BindingDB Entry DOI: 10.7270/Q2CR5SX4
					More data for this Ligand-Target Pair
Cell division cycle 7-related protein kinase (Homo sapiens (Human))	BDBM185901 (US9163007, 408) Show SMILES Cc1n[nH]c2ccc(cc12)-c1nnn(Cc2ccccc2)c1-c1ccc(F)cc1 Show InChI InChI=1S/C23H18FN5/c1-15-20-13-18(9-12-21(20)26-25-15)22-23(17-7-10-19(24)11-8-17)29(28-27-22)14-16-5-3-2-4-6-16/h2-13H,14H2,1H3,(H,25,26)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	0.428	n/a	n/a	n/a	n/a	n/a	n/a	7.5	n/a
AbbVie Inc. US Patent					Assay Description 11 data point. Cdc7 kinase assays were carried out in 25 mM HEPES, pH 7.5, 1 mM DTT, 10 mM MgCl2, 100 μM Na3VO4, and 0.075 mg/ml Triton X-100 u...				US Patent US9163007 (2015) BindingDB Entry DOI: 10.7270/Q2KW5DTG
					More data for this Ligand-Target Pair
Rho-associated protein kinase 2 (Homo sapiens (Human))	BDBM217096 (US9302989, 391) Show SMILES CN1CCN(Cc2ccc3CN(Cc3c2)C(=O)Nc2ccc(cc2)-c2c[nH]c(=O)c3ccccc23)CC1 Show InChI InChI=1S/C30H31N5O2/c1-33-12-14-34(15-13-33)18-21-6-7-23-19-35(20-24(23)16-21)30(37)32-25-10-8-22(9-11-25)28-17-31-29(36)27-5-3-2-4-26(27)28/h2-11,16-17H,12-15,18-20H2,1H3,(H,31,36)(H,32,37)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.490	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AbbVie Inc. US Patent					Assay Description HTRF assay: This assay used the CisBio HTRF KinEASE kit (kit 62ST2PEZ) and the kinase reaction containing 0.2 uM biotinylated substrate peptide (S2, ...				US Patent US9302989 (2016) BindingDB Entry DOI: 10.7270/Q2HH6HX1
					More data for this Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK (Homo sapiens (Human))	BDBM50443182 (CHEMBL3086538) Show SMILES CCN(CC)Cc1cc(ccc1OC)[C@H]1C[C@@H]1C(=O)Nc1nc2ccc(cc2s1)-c1cn[nH]c1 |r| Show InChI InChI=1S/C26H29N5O2S/c1-4-31(5-2)15-18-10-17(7-9-23(18)33-3)20-12-21(20)25(32)30-26-29-22-8-6-16(11-24(22)34-26)19-13-27-28-14-19/h6-11,13-14,20-21H,4-5,12,15H2,1-3H3,(H,27,28)(H,29,30,32)/t20-,21+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL 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
Evotec (UK) Ltd Curated by ChEMBL					Assay Description Inhibition of full length GST-tagged ITK (unknown origin) using Ac-EFPIYDFLPAKKK-NH2 as substrate after 35 mins by LC/MS analysis				Bioorg Med Chem Lett 23: 6331-5 (2013) Article DOI: 10.1016/j.bmcl.2013.09.069 BindingDB Entry DOI: 10.7270/Q2GX4D16
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 1B (Homo sapiens (Human))	BDBM50175463 (3-{2-[4-(3-chloro-2-methoxy-phenyl)-piperazin-1-yl...) Show SMILES COc1c(Cl)cccc1N1CCN(CCn2cnc3sc4CN(C)CCc4c3c2=O)CC1 Show InChI InChI=1S/C23H28ClN5O2S/c1-26-7-6-16-19(14-26)32-22-20(16)23(30)29(15-25-22)13-10-27-8-11-28(12-9-27)18-5-3-4-17(24)21(18)31-2/h3-5,15H,6-14H2,1-2H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL 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
Abbott GmbH & Co. KG Curated by ChEMBL					Assay Description Inhibitory activity against human recombinant 5HT1B receptor co-expressed with G-protein chimera Gqo5 in HEK293 cells by FLIPR				Bioorg Med Chem Lett 15: 5567-73 (2005) Article DOI: 10.1016/j.bmcl.2005.04.077 BindingDB Entry DOI: 10.7270/Q2CR5SX4
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 1B (Homo sapiens (Human))	BDBM50175467 (3-[2-(4-isoquinolin-1-yl-piperazin-1-yl)-ethyl]-7-...) Show SMILES CN1CCc2c(C1)sc1ncn(CCN3CCN(CC3)c3nccc4ccccc34)c(=O)c21 Show InChI InChI=1S/C25H28N6OS/c1-28-9-7-20-21(16-28)33-24-22(20)25(32)31(17-27-24)15-12-29-10-13-30(14-11-29)23-19-5-3-2-4-18(19)6-8-26-23/h2-6,8,17H,7,9-16H2,1H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL 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
Abbott GmbH & Co. KG Curated by ChEMBL					Assay Description Inhibitory activity against human recombinant 5HT1B receptor co-expressed with G-protein chimera Gqo5 in HEK293 cells by FLIPR				Bioorg Med Chem Lett 15: 5567-73 (2005) Article DOI: 10.1016/j.bmcl.2005.04.077 BindingDB Entry DOI: 10.7270/Q2CR5SX4
					More data for this Ligand-Target Pair
Cell division cycle 7-related protein kinase (Homo sapiens (Human))	BDBM185899 (US9163007, 406) Show SMILES Nc1n[nH]c2ccc(cc12)-c1nnn(Cc2ccccc2)c1-c1cccs1 Show InChI InChI=1S/C20H16N6S/c21-20-15-11-14(8-9-16(15)22-24-20)18-19(17-7-4-10-27-17)26(25-23-18)12-13-5-2-1-3-6-13/h1-11H,12H2,(H3,21,22,24)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.5	n/a	n/a	n/a	n/a	n/a	n/a	7.5	n/a
AbbVie Inc. US Patent					Assay Description 11 data point. Cdc7 kinase assays were carried out in 25 mM HEPES, pH 7.5, 1 mM DTT, 10 mM MgCl2, 100 μM Na3VO4, and 0.075 mg/ml Triton X-100 u...				US Patent US9163007 (2015) BindingDB Entry DOI: 10.7270/Q2KW5DTG
					More data for this Ligand-Target Pair
Cell division cycle 7-related protein kinase (Homo sapiens (Human))	BDBM185888 (US9163007, 395) Show SMILES Fc1cccc(c1)C(=O)Nc1n[nH]c2ccc(cc12)-c1cn(Cc2ccccc2)nn1 Show InChI InChI=1S/C23H17FN6O/c24-18-8-4-7-17(11-18)23(31)25-22-19-12-16(9-10-20(19)26-28-22)21-14-30(29-27-21)13-15-5-2-1-3-6-15/h1-12,14H,13H2,(H2,25,26,28,31)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	0.5	n/a	n/a	n/a	n/a	n/a	n/a	7.5	n/a
AbbVie Inc. US Patent					Assay Description 11 data point. Cdc7 kinase assays were carried out in 25 mM HEPES, pH 7.5, 1 mM DTT, 10 mM MgCl2, 100 μM Na3VO4, and 0.075 mg/ml Triton X-100 u...				US Patent US9163007 (2015) BindingDB Entry DOI: 10.7270/Q2KW5DTG
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 1B (Homo sapiens (Human))	BDBM50175489 (7-methyl-3-[2-(4-naphthalen-1-yl-piperazin-1-yl)-e...) Show SMILES CN1CCc2c(C1)sc1ncn(CCN3CCN(CC3)c3cccc4ccccc34)c(=O)c21 Show InChI InChI=1S/C26H29N5OS/c1-28-10-9-21-23(17-28)33-25-24(21)26(32)31(18-27-25)16-13-29-11-14-30(15-12-29)22-8-4-6-19-5-2-3-7-20(19)22/h2-8,18H,9-17H2,1H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL 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
Abbott GmbH & Co. KG Curated by ChEMBL					Assay Description Inhibitory activity against human recombinant 5HT1B receptor co-expressed with G-protein chimera Gqo5 in HEK293 cells by FLIPR				Bioorg Med Chem Lett 15: 5567-73 (2005) Article DOI: 10.1016/j.bmcl.2005.04.077 BindingDB Entry DOI: 10.7270/Q2CR5SX4
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 1B (Homo sapiens (Human))	BDBM50175477 (3-{2-[4-(2,3-dihydro-benzofuran-7-yl)-piperazin-1-...) Show SMILES CN1CCc2c(C1)sc1ncn(CCN3CCN(CC3)c3cccc4CCOc34)c(=O)c21 Show InChI InChI=1S/C24H29N5O2S/c1-26-7-5-18-20(15-26)32-23-21(18)24(30)29(16-25-23)13-10-27-8-11-28(12-9-27)19-4-2-3-17-6-14-31-22(17)19/h2-4,16H,5-15H2,1H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL 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
Abbott GmbH & Co. KG Curated by ChEMBL					Assay Description Inhibitory activity against human recombinant 5HT1B receptor co-expressed with G-protein chimera Gqo5 in HEK293 cells by FLIPR				Bioorg Med Chem Lett 15: 5567-73 (2005) Article DOI: 10.1016/j.bmcl.2005.04.077 BindingDB Entry DOI: 10.7270/Q2CR5SX4
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 1A (Homo sapiens (Human))	BDBM50175477 (3-{2-[4-(2,3-dihydro-benzofuran-7-yl)-piperazin-1-...) Show SMILES CN1CCc2c(C1)sc1ncn(CCN3CCN(CC3)c3cccc4CCOc34)c(=O)c21 Show InChI InChI=1S/C24H29N5O2S/c1-26-7-5-18-20(15-26)32-23-21(18)24(30)29(16-25-23)13-10-27-8-11-28(12-9-27)19-4-2-3-17-6-14-31-22(17)19/h2-4,16H,5-15H2,1H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL 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
Abbott GmbH & Co. KG Curated by ChEMBL					Assay Description Displacement of [35S]GTPgammaS from human recombinant 5HT1A receptor				Bioorg Med Chem Lett 15: 5567-73 (2005) Article DOI: 10.1016/j.bmcl.2005.04.077 BindingDB Entry DOI: 10.7270/Q2CR5SX4
					More data for this Ligand-Target Pair
Cell division cycle 7-related protein kinase (Homo sapiens (Human))	BDBM50388878 (CHEMBL1999931 | US9163007, 73) Show SMILES O=C(Nc1n[nH]c2ccc(cc12)-c1cn(Cc2ccccc2)nn1)c1ccccc1 Show InChI InChI=1S/C23H18N6O/c30-23(17-9-5-2-6-10-17)24-22-19-13-18(11-12-20(19)25-27-22)21-15-29(28-26-21)14-16-7-3-1-4-8-16/h1-13,15H,14H2,(H2,24,25,27,30)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	US Patent	0.600	n/a	n/a	n/a	n/a	n/a	n/a	7.5	n/a
AbbVie Inc. US Patent					Assay Description 11 data point. Cdc7 kinase assays were carried out in 25 mM HEPES, pH 7.5, 1 mM DTT, 10 mM MgCl2, 100 μM Na3VO4, and 0.075 mg/ml Triton X-100 u...				US Patent US9163007 (2015) BindingDB Entry DOI: 10.7270/Q2KW5DTG
					More data for this Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK (Homo sapiens (Human))	BDBM50443181 (CHEMBL3086535) Show SMILES CN(C)Cc1ccc(cc1)C1CC1C(=O)Nc1nc2ccc(cc2s1)-c1cn[nH]c1 Show InChI InChI=1S/C23H23N5OS/c1-28(2)13-14-3-5-15(6-4-14)18-10-19(18)22(29)27-23-26-20-8-7-16(9-21(20)30-23)17-11-24-25-12-17/h3-9,11-12,18-19H,10,13H2,1-2H3,(H,24,25)(H,26,27,29)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	0.600	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Evotec (UK) Ltd Curated by ChEMBL					Assay Description Inhibition of full length GST-tagged ITK (unknown origin) using Ac-EFPIYDFLPAKKK-NH2 as substrate after 35 mins by LC/MS analysis				Bioorg Med Chem Lett 23: 6331-5 (2013) Article DOI: 10.1016/j.bmcl.2013.09.069 BindingDB Entry DOI: 10.7270/Q2GX4D16
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cell division cycle 7-related protein kinase (Homo sapiens (Human))	BDBM185839 (US9163007, 87) Show SMILES C(c1ccccc1)n1nnc(c1-c1ccccc1)-c1ccc2[nH]ncc2c1 Show InChI InChI=1S/C22H17N5/c1-3-7-16(8-4-1)15-27-22(17-9-5-2-6-10-17)21(25-26-27)18-11-12-20-19(13-18)14-23-24-20/h1-14H,15H2,(H,23,24)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	0.601	n/a	n/a	n/a	n/a	n/a	n/a	7.5	n/a
AbbVie Inc. US Patent					Assay Description 11 data point. Cdc7 kinase assays were carried out in 25 mM HEPES, pH 7.5, 1 mM DTT, 10 mM MgCl2, 100 μM Na3VO4, and 0.075 mg/ml Triton X-100 u...				US Patent US9163007 (2015) BindingDB Entry DOI: 10.7270/Q2KW5DTG
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 1A (Homo sapiens (Human))	BDBM50175486 (3-{2-[4-(2-methoxy-phenyl)-piperazin-1-yl]-ethyl}-...) Show SMILES COc1ccccc1N1CCN(CCn2cnc3sc4CN(C)CCc4c3c2=O)CC1 Show InChI InChI=1S/C23H29N5O2S/c1-25-8-7-17-20(15-25)31-22-21(17)23(29)28(16-24-22)14-11-26-9-12-27(13-10-26)18-5-3-4-6-19(18)30-2/h3-6,16H,7-15H2,1-2H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL 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
Abbott GmbH & Co. KG Curated by ChEMBL					Assay Description Displacement of [35S]GTPgammaS from human recombinant 5HT1A receptor				Bioorg Med Chem Lett 15: 5567-73 (2005) Article DOI: 10.1016/j.bmcl.2005.04.077 BindingDB Entry DOI: 10.7270/Q2CR5SX4
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 1A (Homo sapiens (Human))	BDBM50175460 (3-{2-[4-(2-isopropoxy-phenyl)-piperazin-1-yl]-ethy...) Show SMILES CC(C)Oc1ccccc1N1CCN(CCn2cnc3sc4CN(C)CCc4c3c2=O)CC1 Show InChI InChI=1S/C25H33N5O2S/c1-18(2)32-21-7-5-4-6-20(21)29-13-10-28(11-14-29)12-15-30-17-26-24-23(25(30)31)19-8-9-27(3)16-22(19)33-24/h4-7,17-18H,8-16H2,1-3H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL 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
Abbott GmbH & Co. KG Curated by ChEMBL					Assay Description Displacement of [35S]GTPgammaS from human recombinant 5HT1A receptor				Bioorg Med Chem Lett 15: 5567-73 (2005) Article DOI: 10.1016/j.bmcl.2005.04.077 BindingDB Entry DOI: 10.7270/Q2CR5SX4
					More data for this Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK (Homo sapiens (Human))	BDBM50022934 (CHEMBL3298375) Show SMILES CN(C)CC[C@@H](c1cccc(C)c1)n1cc(NC(=O)c2n[nH]c3CC(C)(C)CCc23)cn1 |r| Show InChI InChI=1S/C25H34N6O/c1-17-7-6-8-18(13-17)22(10-12-30(4)5)31-16-19(15-26-31)27-24(32)23-20-9-11-25(2,3)14-21(20)28-29-23/h6-8,13,15-16,22H,9-12,14H2,1-5H3,(H,27,32)(H,28,29)/t22-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL 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 Inc. Curated by ChEMBL					Assay Description Inhibition of GST-tagged full length ITK (unknown origin) using BLK peptide as substrate after 35 mins				J Med Chem 57: 5714-27 (2014) Article DOI: 10.1021/jm500550e BindingDB Entry DOI: 10.7270/Q2ZK5J7T
					More data for this Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK (Homo sapiens (Human))	BDBM50022932 (CHEMBL3298371) Show SMILES CN(C)CC[C@@H](c1ccccc1)n1cc(NC(=O)c2n[nH]c3CC(C)(C)CCc23)cn1 |r| Show InChI InChI=1S/C24H32N6O/c1-24(2)12-10-19-20(14-24)27-28-22(19)23(31)26-18-15-25-30(16-18)21(11-13-29(3)4)17-8-6-5-7-9-17/h5-9,15-16,21H,10-14H2,1-4H3,(H,26,31)(H,27,28)/t21-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	0.700	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Genentech Inc. Curated by ChEMBL					Assay Description Inhibition of GST-tagged full length ITK (unknown origin) using BLK peptide as substrate after 35 mins				J Med Chem 57: 5714-27 (2014) Article DOI: 10.1021/jm500550e BindingDB Entry DOI: 10.7270/Q2ZK5J7T
					More data for this Ligand-Target Pair				3D Structure (crystal)
5-hydroxytryptamine receptor 1A (Homo sapiens (Human))	BDBM50175467 (3-[2-(4-isoquinolin-1-yl-piperazin-1-yl)-ethyl]-7-...) Show SMILES CN1CCc2c(C1)sc1ncn(CCN3CCN(CC3)c3nccc4ccccc34)c(=O)c21 Show InChI InChI=1S/C25H28N6OS/c1-28-9-7-20-21(16-28)33-24-22(20)25(32)31(17-27-24)15-12-29-10-13-30(14-11-29)23-19-5-3-2-4-18(19)6-8-26-23/h2-6,8,17H,7,9-16H2,1H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL 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
Abbott GmbH & Co. KG Curated by ChEMBL					Assay Description Displacement of [35S]GTPgammaS from human recombinant 5HT1A receptor				Bioorg Med Chem Lett 15: 5567-73 (2005) Article DOI: 10.1016/j.bmcl.2005.04.077 BindingDB Entry DOI: 10.7270/Q2CR5SX4
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 1A (Homo sapiens (Human))	BDBM50175489 (7-methyl-3-[2-(4-naphthalen-1-yl-piperazin-1-yl)-e...) Show SMILES CN1CCc2c(C1)sc1ncn(CCN3CCN(CC3)c3cccc4ccccc34)c(=O)c21 Show InChI InChI=1S/C26H29N5OS/c1-28-10-9-21-23(17-28)33-25-24(21)26(32)31(18-27-25)16-13-29-11-14-30(15-12-29)22-8-4-6-19-5-2-3-7-20(19)22/h2-8,18H,9-17H2,1H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL 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
Abbott GmbH & Co. KG Curated by ChEMBL					Assay Description Displacement of [35S]GTPgammaS from human recombinant 5HT1A receptor				Bioorg Med Chem Lett 15: 5567-73 (2005) Article DOI: 10.1016/j.bmcl.2005.04.077 BindingDB Entry DOI: 10.7270/Q2CR5SX4
					More data for this Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK (Homo sapiens (Human))	BDBM50443180 (CHEMBL3086536) Show SMILES CN(C)Cc1ccc(cc1)[C@H]1C[C@@H]1C(=O)Nc1nc2ccc(cc2s1)-c1cn[nH]c1 |r| Show InChI InChI=1S/C23H23N5OS/c1-28(2)13-14-3-5-15(6-4-14)18-10-19(18)22(29)27-23-26-20-8-7-16(9-21(20)30-23)17-11-24-25-12-17/h3-9,11-12,18-19H,10,13H2,1-2H3,(H,24,25)(H,26,27,29)/t18-,19+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	0.700	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Evotec (UK) Ltd Curated by ChEMBL					Assay Description Inhibition of full length GST-tagged ITK (unknown origin) using Ac-EFPIYDFLPAKKK-NH2 as substrate after 35 mins by LC/MS analysis				Bioorg Med Chem Lett 23: 6331-5 (2013) Article DOI: 10.1016/j.bmcl.2013.09.069 BindingDB Entry DOI: 10.7270/Q2GX4D16
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cell division cycle 7-related protein kinase (Homo sapiens (Human))	BDBM185858 (US9163007, 198) Show SMILES O=C(Nc1n[nH]c2ccc(cc12)-c1nnn(Cc2ccccc2)c1-c1ccccc1)c1ccccc1 Show InChI InChI=1S/C29H22N6O/c36-29(22-14-8-3-9-15-22)30-28-24-18-23(16-17-25(24)31-33-28)26-27(21-12-6-2-7-13-21)35(34-32-26)19-20-10-4-1-5-11-20/h1-18H,19H2,(H2,30,31,33,36)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	0.800	n/a	n/a	n/a	n/a	n/a	n/a	7.5	n/a
AbbVie Inc. US Patent					Assay Description 6 data point. Cdc7 kinase assays were carried out in 25 mM HEPES, pH 7.5, 1 mM DTT, 10 mM MgCl2, 100 μM Na3VO4, and 0.075 mg/ml Triton X-100 us...				US Patent US9163007 (2015) BindingDB Entry DOI: 10.7270/Q2KW5DTG
					More data for this Ligand-Target Pair
Cell division cycle 7-related protein kinase (Homo sapiens (Human))	BDBM185846 (US9163007, 151) Show SMILES Nc1n[nH]c2ccc(cc12)-c1nnn(Cc2ccccc2)c1-c1ccc(F)cc1 Show InChI InChI=1S/C22H17FN6/c23-17-9-6-15(7-10-17)21-20(16-8-11-19-18(12-16)22(24)27-25-19)26-28-29(21)13-14-4-2-1-3-5-14/h1-12H,13H2,(H3,24,25,27)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	0.800	n/a	n/a	n/a	n/a	n/a	n/a	7.5	n/a
AbbVie Inc. US Patent					Assay Description 11 data point. Cdc7 kinase assays were carried out in 25 mM HEPES, pH 7.5, 1 mM DTT, 10 mM MgCl2, 100 μM Na3VO4, and 0.075 mg/ml Triton X-100 u...				US Patent US9163007 (2015) BindingDB Entry DOI: 10.7270/Q2KW5DTG
					More data for this Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK (Homo sapiens (Human))	BDBM50022927 (CHEMBL3298370) Show SMILES CN(C)C[C@@H](c1ccccc1)n1cc(NC(=O)c2n[nH]c3CC(C)(C)CCc23)cn1 |r| Show InChI InChI=1S/C23H30N6O/c1-23(2)11-10-18-19(12-23)26-27-21(18)22(30)25-17-13-24-29(14-17)20(15-28(3)4)16-8-6-5-7-9-16/h5-9,13-14,20H,10-12,15H2,1-4H3,(H,25,30)(H,26,27)/t20-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL 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 Inc. Curated by ChEMBL					Assay Description Inhibition of GST-tagged full length ITK (unknown origin) using BLK peptide as substrate after 35 mins				J Med Chem 57: 5714-27 (2014) Article DOI: 10.1021/jm500550e BindingDB Entry DOI: 10.7270/Q2ZK5J7T
					More data for this Ligand-Target Pair
Cell division cycle 7-related protein kinase (Homo sapiens (Human))	BDBM185858 (US9163007, 198) Show SMILES O=C(Nc1n[nH]c2ccc(cc12)-c1nnn(Cc2ccccc2)c1-c1ccccc1)c1ccccc1 Show InChI InChI=1S/C29H22N6O/c36-29(22-14-8-3-9-15-22)30-28-24-18-23(16-17-25(24)31-33-28)26-27(21-12-6-2-7-13-21)35(34-32-26)19-20-10-4-1-5-11-20/h1-18H,19H2,(H2,30,31,33,36)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	0.900	n/a	n/a	n/a	n/a	n/a	n/a	7.5	n/a
AbbVie Inc. US Patent					Assay Description 11 data point. Cdc7 kinase assays were carried out in 25 mM HEPES, pH 7.5, 1 mM DTT, 10 mM MgCl2, 100 μM Na3VO4, and 0.075 mg/ml Triton X-100 u...				US Patent US9163007 (2015) BindingDB Entry DOI: 10.7270/Q2KW5DTG
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 1A (Homo sapiens (Human))	BDBM50175473 (3-[2-(4-isoquinolin-5-yl-piperazin-1-yl)-ethyl]-7-...) Show SMILES CN1CCc2c(C1)sc1ncn(CCN3CCN(CC3)c3cccc4cnccc34)c(=O)c21 Show InChI InChI=1S/C25H28N6OS/c1-28-8-6-20-22(16-28)33-24-23(20)25(32)31(17-27-24)14-11-29-9-12-30(13-10-29)21-4-2-3-18-15-26-7-5-19(18)21/h2-5,7,15,17H,6,8-14,16H2,1H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.900	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Abbott GmbH & Co. KG Curated by ChEMBL					Assay Description Displacement of [35S]GTPgammaS from human recombinant 5HT1A receptor				Bioorg Med Chem Lett 15: 5567-73 (2005) Article DOI: 10.1016/j.bmcl.2005.04.077 BindingDB Entry DOI: 10.7270/Q2CR5SX4
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 1A (Homo sapiens (Human))	BDBM50175470 (7-methyl-3-{2-[4-(2-phenoxy-phenyl)-piperazin-1-yl...) Show SMILES CN1CCc2c(C1)sc1ncn(CCN3CCN(CC3)c3ccccc3Oc3ccccc3)c(=O)c21 Show InChI InChI=1S/C28H31N5O2S/c1-30-12-11-22-25(19-30)36-27-26(22)28(34)33(20-29-27)18-15-31-13-16-32(17-14-31)23-9-5-6-10-24(23)35-21-7-3-2-4-8-21/h2-10,20H,11-19H2,1H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.900	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Abbott GmbH & Co. KG Curated by ChEMBL					Assay Description Displacement of [35S]GTPgammaS from human recombinant 5HT1A receptor				Bioorg Med Chem Lett 15: 5567-73 (2005) Article DOI: 10.1016/j.bmcl.2005.04.077 BindingDB Entry DOI: 10.7270/Q2CR5SX4
					More data for this Ligand-Target Pair
Cell division cycle 7-related protein kinase (Homo sapiens (Human))	BDBM185863 (US9163007, 205) Show SMILES Fc1cccc(c1)C(=O)Nc1n[nH]c2ccc(cc12)-c1nnn(Cc2ccccc2)c1C1CC1 Show InChI InChI=1S/C26H21FN6O/c27-20-8-4-7-19(13-20)26(34)28-25-21-14-18(11-12-22(21)29-31-25)23-24(17-9-10-17)33(32-30-23)15-16-5-2-1-3-6-16/h1-8,11-14,17H,9-10,15H2,(H2,28,29,31,34)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	0.900	n/a	n/a	n/a	n/a	n/a	n/a	7.5	n/a
AbbVie Inc. US Patent					Assay Description 6 data point. Cdc7 kinase assays were carried out in 25 mM HEPES, pH 7.5, 1 mM DTT, 10 mM MgCl2, 100 μM Na3VO4, and 0.075 mg/ml Triton X-100 us...				US Patent US9163007 (2015) BindingDB Entry DOI: 10.7270/Q2KW5DTG
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 1B (Homo sapiens (Human))	BDBM50175473 (3-[2-(4-isoquinolin-5-yl-piperazin-1-yl)-ethyl]-7-...) Show SMILES CN1CCc2c(C1)sc1ncn(CCN3CCN(CC3)c3cccc4cnccc34)c(=O)c21 Show InChI InChI=1S/C25H28N6OS/c1-28-8-6-20-22(16-28)33-24-23(20)25(32)31(17-27-24)14-11-29-9-12-30(13-10-29)21-4-2-3-18-15-26-7-5-19(18)21/h2-5,7,15,17H,6,8-14,16H2,1H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.900	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Abbott GmbH & Co. KG Curated by ChEMBL					Assay Description Inhibitory activity against human recombinant 5HT1B receptor co-expressed with G-protein chimera Gqo5 in HEK293 cells by FLIPR				Bioorg Med Chem Lett 15: 5567-73 (2005) Article DOI: 10.1016/j.bmcl.2005.04.077 BindingDB Entry DOI: 10.7270/Q2CR5SX4
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 5A (Homo sapiens (Human))	BDBM50175465 (7-methyl-3-[2-(4-quinolin-4-yl-piperazin-1-yl)-eth...) Show SMILES CN1CCc2c(C1)sc1ncn(CCN3CCN(CC3)c3ccnc4ccccc34)c(=O)c21 Show InChI InChI=1S/C25H28N6OS/c1-28-9-7-19-22(16-28)33-24-23(19)25(32)31(17-27-24)15-12-29-10-13-30(14-11-29)21-6-8-26-20-5-3-2-4-18(20)21/h2-6,8,17H,7,9-16H2,1H3	PDB KEGG UniProtKB/SwissProt 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
Abbott GmbH & Co. KG Curated by ChEMBL					Assay Description Inhibitory activity against 5HT5A receptor				Bioorg Med Chem Lett 15: 5567-73 (2005) Article DOI: 10.1016/j.bmcl.2005.04.077 BindingDB Entry DOI: 10.7270/Q2CR5SX4
					More data for this Ligand-Target Pair
Cell division cycle 7-related protein kinase (Homo sapiens (Human))	BDBM185888 (US9163007, 395) Show SMILES Fc1cccc(c1)C(=O)Nc1n[nH]c2ccc(cc12)-c1cn(Cc2ccccc2)nn1 Show InChI InChI=1S/C23H17FN6O/c24-18-8-4-7-17(11-18)23(31)25-22-19-12-16(9-10-20(19)26-28-22)21-14-30(29-27-21)13-15-5-2-1-3-6-15/h1-12,14H,13H2,(H2,25,26,28,31)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	1	n/a	n/a	n/a	n/a	n/a	n/a	7.5	n/a
AbbVie Inc. US Patent					Assay Description 6 data point. Cdc7 kinase assays were carried out in 25 mM HEPES, pH 7.5, 1 mM DTT, 10 mM MgCl2, 100 μM Na3VO4, and 0.075 mg/ml Triton X-100 us...				US Patent US9163007 (2015) BindingDB Entry DOI: 10.7270/Q2KW5DTG
					More data for this Ligand-Target Pair
Cell division cycle 7-related protein kinase (Homo sapiens (Human))	BDBM185850 (US9163007, 167) Show SMILES Fc1ccc(cc1)-c1c(nnn1CC1CCOCC1)-c1ccc2[nH]ncc2c1 Show InChI InChI=1S/C21H20FN5O/c22-18-4-1-15(2-5-18)21-20(16-3-6-19-17(11-16)12-23-24-19)25-26-27(21)13-14-7-9-28-10-8-14/h1-6,11-12,14H,7-10,13H2,(H,23,24)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	1.05	n/a	n/a	n/a	n/a	n/a	n/a	7.5	n/a
AbbVie Inc. US Patent					Assay Description 11 data point. Cdc7 kinase assays were carried out in 25 mM HEPES, pH 7.5, 1 mM DTT, 10 mM MgCl2, 100 μM Na3VO4, and 0.075 mg/ml Triton X-100 u...				US Patent US9163007 (2015) BindingDB Entry DOI: 10.7270/Q2KW5DTG
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 1B (Homo sapiens (Human))	BDBM50175470 (7-methyl-3-{2-[4-(2-phenoxy-phenyl)-piperazin-1-yl...) Show SMILES CN1CCc2c(C1)sc1ncn(CCN3CCN(CC3)c3ccccc3Oc3ccccc3)c(=O)c21 Show InChI InChI=1S/C28H31N5O2S/c1-30-12-11-22-25(19-30)36-27-26(22)28(34)33(20-29-27)18-15-31-13-16-32(17-14-31)23-9-5-6-10-24(23)35-21-7-3-2-4-8-21/h2-10,20H,11-19H2,1H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia 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
Abbott GmbH & Co. KG Curated by ChEMBL					Assay Description Inhibitory activity against human recombinant 5HT1B receptor co-expressed with G-protein chimera Gqo5 in HEK293 cells by FLIPR				Bioorg Med Chem Lett 15: 5567-73 (2005) Article DOI: 10.1016/j.bmcl.2005.04.077 BindingDB Entry DOI: 10.7270/Q2CR5SX4
					More data for this Ligand-Target Pair
Cell division cycle 7-related protein kinase (Homo sapiens (Human))	BDBM185898 (US9163007, 405) Show SMILES Nc1n[nH]c2ccc(cc12)-c1nnn(Cc2ccccc2)c1Cc1ccccc1 Show InChI InChI=1S/C23H20N6/c24-23-19-14-18(11-12-20(19)25-27-23)22-21(13-16-7-3-1-4-8-16)29(28-26-22)15-17-9-5-2-6-10-17/h1-12,14H,13,15H2,(H3,24,25,27)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	1.10	n/a	n/a	n/a	n/a	n/a	n/a	7.5	n/a
AbbVie Inc. US Patent					Assay Description 11 data point. Cdc7 kinase assays were carried out in 25 mM HEPES, pH 7.5, 1 mM DTT, 10 mM MgCl2, 100 μM Na3VO4, and 0.075 mg/ml Triton X-100 u...				US Patent US9163007 (2015) BindingDB Entry DOI: 10.7270/Q2KW5DTG
					More data for this Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK (Homo sapiens (Human))	BDBM50015271 (CHEMBL3263036) Show SMILES O=C(Nc1cnn(Cc2cccc(c2)C#N)c1)c1n[nH]c2cc(ccc12)-c1cn[nH]c1 Show InChI InChI=1S/C22H16N8O/c23-8-14-2-1-3-15(6-14)12-30-13-18(11-26-30)27-22(31)21-19-5-4-16(7-20(19)28-29-21)17-9-24-25-10-17/h1-7,9-11,13H,12H2,(H,24,25)(H,27,31)(H,28,29)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	1.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Genentech Inc. Curated by ChEMBL					Assay Description Inhibition of GST-tagged full length ITK (unknown origin) using BLK peptide as substrate after 35 mins				J Med Chem 57: 5714-27 (2014) Article DOI: 10.1021/jm500550e BindingDB Entry DOI: 10.7270/Q2ZK5J7T
					More data for this Ligand-Target Pair				3D Structure (crystal)
5-hydroxytryptamine receptor 1B (Homo sapiens (Human))	BDBM50175471 (3-[2-(4-biphenyl-2-yl-piperazin-1-yl)-ethyl]-7-met...) Show SMILES CN1CCc2c(C1)sc1ncn(CCN3CCN(CC3)c3ccccc3-c3ccccc3)c(=O)c21 Show InChI InChI=1S/C28H31N5OS/c1-30-12-11-23-25(19-30)35-27-26(23)28(34)33(20-29-27)18-15-31-13-16-32(17-14-31)24-10-6-5-9-22(24)21-7-3-2-4-8-21/h2-10,20H,11-19H2,1H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia 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
Abbott GmbH & Co. KG Curated by ChEMBL					Assay Description Inhibitory activity against human recombinant 5HT1B receptor co-expressed with G-protein chimera Gqo5 in HEK293 cells by FLIPR				Bioorg Med Chem Lett 15: 5567-73 (2005) Article DOI: 10.1016/j.bmcl.2005.04.077 BindingDB Entry DOI: 10.7270/Q2CR5SX4
					More data for this Ligand-Target Pair
D(3) dopamine receptor (Homo sapiens (Human))	BDBM50175461 (3-[2-(4-isoquinolin-4-yl-piperazin-1-yl)-ethyl]-7-...) Show SMILES CN1CCc2c(C1)sc1ncn(CCN3CCN(CC3)c3cncc4ccccc34)c(=O)c21 Show InChI InChI=1S/C25H28N6OS/c1-28-7-6-20-22(16-28)33-24-23(20)25(32)31(17-27-24)13-10-29-8-11-30(12-9-29)21-15-26-14-18-4-2-3-5-19(18)21/h2-5,14-15,17H,6-13,16H2,1H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.18	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Abbott GmbH & Co. KG Curated by ChEMBL					Assay Description Inhibitory activity against dopamine D3 receptor				Bioorg Med Chem Lett 15: 5567-73 (2005) Article DOI: 10.1016/j.bmcl.2005.04.077 BindingDB Entry DOI: 10.7270/Q2CR5SX4
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 1B (Homo sapiens (Human))	BDBM50175464 (3-{2-[4-(2-benzyloxy-phenyl)-piperazin-1-yl]-ethyl...) Show SMILES CN1CCc2c(C1)sc1ncn(CCN3CCN(CC3)c3ccccc3OCc3ccccc3)c(=O)c21 Show InChI InChI=1S/C29H33N5O2S/c1-31-12-11-23-26(19-31)37-28-27(23)29(35)34(21-30-28)18-15-32-13-16-33(17-14-32)24-9-5-6-10-25(24)36-20-22-7-3-2-4-8-22/h2-10,21H,11-20H2,1H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Abbott GmbH & Co. KG Curated by ChEMBL					Assay Description Inhibitory activity against human recombinant 5HT1B receptor co-expressed with G-protein chimera Gqo5 in HEK293 cells by FLIPR				Bioorg Med Chem Lett 15: 5567-73 (2005) Article DOI: 10.1016/j.bmcl.2005.04.077 BindingDB Entry DOI: 10.7270/Q2CR5SX4
					More data for this Ligand-Target Pair

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