Compile Data Set for Download or QSAR

Found 554 hits with Last Name = 'shibata' and Initial = 'y'   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kJ/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Nociceptin receptor (Homo sapiens (Human))	BDBM50244370 ((7R,9S)-7-((4-(2,6-dichlorophenyl)piperidin-1-yl)m...) Show SMILES O[C@H]1C[C@H](CN2CCC(CC2)c2c(Cl)cccc2Cl)CCc2cccnc12 |r| Show InChI InChI=1S/C22H26Cl2N2O/c23-18-4-1-5-19(24)21(18)16-8-11-26(12-9-16)14-15-6-7-17-3-2-10-25-22(17)20(27)13-15/h1-5,10,15-16,20,27H,6-9,11-14H2/t15-,20+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.470	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Tsukuba Research Institute Curated by ChEMBL					Assay Description Displacement of [125I][Tyr14]nociceptin from human ORL1 expressed in CHO cells				J Med Chem 51: 4021-9 (2008) Article DOI: 10.1021/jm701590h BindingDB Entry DOI: 10.7270/Q2KW5FTW
					More data for this Ligand-Target Pair
Nociceptin receptor (Homo sapiens (Human))	BDBM50244371 ((7R,9S)-7-((4-(2-chlorophenyl)piperidin-1-yl)methy...) Show SMILES O[C@H]1C[C@H](CN2CCC(CC2)c2ccccc2Cl)CCc2cccnc12 |r| Show InChI InChI=1S/C22H27ClN2O/c23-20-6-2-1-5-19(20)17-9-12-25(13-10-17)15-16-7-8-18-4-3-11-24-22(18)21(26)14-16/h1-6,11,16-17,21,26H,7-10,12-15H2/t16-,21+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD 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
Tsukuba Research Institute Curated by ChEMBL					Assay Description Displacement of [125I][Tyr14]nociceptin from human ORL1 expressed in CHO cells				J Med Chem 51: 4021-9 (2008) Article DOI: 10.1021/jm701590h BindingDB Entry DOI: 10.7270/Q2KW5FTW
					More data for this Ligand-Target Pair
Nociceptin receptor (Homo sapiens (Human))	BDBM50243726 ((7R,9S)-7-(((3S,4R)-3-methyl-4-o-tolylpiperidin-1-...) Show SMILES C[C@@H]1CN(C[C@@H]2CCc3cccnc3[C@@H](O)C2)CC[C@H]1c1ccccc1C |r| Show InChI InChI=1S/C24H32N2O/c1-17-6-3-4-8-21(17)22-11-13-26(15-18(22)2)16-19-9-10-20-7-5-12-25-24(20)23(27)14-19/h3-8,12,18-19,22-23,27H,9-11,13-16H2,1-2H3/t18-,19-,22-,23+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	3.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Tsukuba Research Institute Curated by ChEMBL					Assay Description Displacement of [125I][Tyr14]nociceptin from human ORL1 expressed in CHO cells				J Med Chem 51: 4021-9 (2008) Article DOI: 10.1021/jm701590h BindingDB Entry DOI: 10.7270/Q2KW5FTW
					More data for this Ligand-Target Pair
Nociceptin receptor (Homo sapiens (Human))	BDBM50243729 ((7R,9S)-7-(((3S,4S)-4-(4-fluoro-2-methylphenyl)-3-...) Show SMILES Cc1cc(F)ccc1[C@@H]1CCN(C[C@@H]2CCc3cccnc3[C@@H](O)C2)C[C@H]1O |r| Show InChI InChI=1S/C23H29FN2O2/c1-15-11-18(24)6-7-19(15)20-8-10-26(14-22(20)28)13-16-4-5-17-3-2-9-25-23(17)21(27)12-16/h2-3,6-7,9,11,16,20-22,27-28H,4-5,8,10,12-14H2,1H3/t16-,20+,21+,22-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	3.70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Tsukuba Research Institute Curated by ChEMBL					Assay Description Displacement of [125I][Tyr14]nociceptin from human ORL1 expressed in CHO cells				J Med Chem 51: 4021-9 (2008) Article DOI: 10.1021/jm701590h BindingDB Entry DOI: 10.7270/Q2KW5FTW
					More data for this Ligand-Target Pair
Nociceptin receptor (Homo sapiens (Human))	BDBM50243727 ((7R,9S)-7-(((3S,4R)-3-(hydroxymethyl)-4-o-tolylpip...) Show SMILES Cc1ccccc1[C@@H]1CCN(C[C@@H]2CCc3cccnc3[C@@H](O)C2)C[C@H]1CO |r| Show InChI InChI=1S/C24H32N2O2/c1-17-5-2-3-7-21(17)22-10-12-26(15-20(22)16-27)14-18-8-9-19-6-4-11-25-24(19)23(28)13-18/h2-7,11,18,20,22-23,27-28H,8-10,12-16H2,1H3/t18-,20+,22-,23+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	4.30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Tsukuba Research Institute Curated by ChEMBL					Assay Description Displacement of [125I][Tyr14]nociceptin from human ORL1 expressed in CHO cells				J Med Chem 51: 4021-9 (2008) Article DOI: 10.1021/jm701590h BindingDB Entry DOI: 10.7270/Q2KW5FTW
					More data for this Ligand-Target Pair
Nociceptin receptor (Homo sapiens (Human))	BDBM50243730 ((7R,9S)-7-(((3R,4R)-4-(2-chloro-4-fluorophenyl)-3-...) Show SMILES O[C@H]1CN(C[C@@H]2CCc3cccnc3[C@@H](O)C2)CC[C@@H]1c1ccc(F)cc1Cl |r| Show InChI InChI=1S/C22H26ClFN2O2/c23-19-11-16(24)5-6-17(19)18-7-9-26(13-21(18)28)12-14-3-4-15-2-1-8-25-22(15)20(27)10-14/h1-2,5-6,8,11,14,18,20-21,27-28H,3-4,7,9-10,12-13H2/t14-,18-,20+,21+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	4.40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Tsukuba Research Institute Curated by ChEMBL					Assay Description Displacement of [125I][Tyr14]nociceptin from human ORL1 expressed in CHO cells				J Med Chem 51: 4021-9 (2008) Article DOI: 10.1021/jm701590h BindingDB Entry DOI: 10.7270/Q2KW5FTW
					More data for this Ligand-Target Pair
Nociceptin receptor (Homo sapiens (Human))	BDBM50244297 (CHEMBL513585 | cis-1-methyl-7-((4-o-tolylpiperidin...) Show SMILES Cc1ccccc1C1CCN(C[C@@H]2CCc3c(C)cccc3[C@@H](O)C2)CC1 |r| Show InChI InChI=1S/C25H33NO/c1-18-6-3-4-8-22(18)21-12-14-26(15-13-21)17-20-10-11-23-19(2)7-5-9-24(23)25(27)16-20/h3-9,20-21,25,27H,10-17H2,1-2H3/t20-,25+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	6	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Tsukuba Research Institute Curated by ChEMBL					Assay Description Displacement of [125I][Tyr14]nociceptin from human ORL1 expressed in CHO cells				J Med Chem 51: 4021-9 (2008) Article DOI: 10.1021/jm701590h BindingDB Entry DOI: 10.7270/Q2KW5FTW
					More data for this Ligand-Target Pair
Nociceptin receptor (Homo sapiens (Human))	BDBM50243728 ((7R,9S)-7-(((3S,4S)-3-hydroxy-4-o-tolylpiperidin-1...) Show SMILES Cc1ccccc1[C@@H]1CCN(C[C@@H]2CCc3cccnc3[C@@H](O)C2)C[C@H]1O |r| Show InChI InChI=1S/C23H30N2O2/c1-16-5-2-3-7-19(16)20-10-12-25(15-22(20)27)14-17-8-9-18-6-4-11-24-23(18)21(26)13-17/h2-7,11,17,20-22,26-27H,8-10,12-15H2,1H3/t17-,20+,21+,22-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Tsukuba Research Institute Curated by ChEMBL					Assay Description Displacement of [125I][Tyr14]nociceptin from human ORL1 expressed in CHO cells				J Med Chem 51: 4021-9 (2008) Article DOI: 10.1021/jm701590h BindingDB Entry DOI: 10.7270/Q2KW5FTW
					More data for this Ligand-Target Pair
Nociceptin receptor (Homo sapiens (Human))	BDBM50243887 ((-)-(3R,4R)-4-(2-Chloro-4-fluorophenyl)-3-hydroxy-...) Show SMILES O[C@H]1CN(C[C@H]2C[C@H](O)c3ncccc3C2)CC[C@@H]1c1ccc(F)cc1Cl |r| Show InChI InChI=1S/C21H24ClFN2O2/c22-18-10-15(23)3-4-16(18)17-5-7-25(12-20(17)27)11-13-8-14-2-1-6-24-21(14)19(26)9-13/h1-4,6,10,13,17,19-20,26-27H,5,7-9,11-12H2/t13-,17-,19+,20+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	11	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Tsukuba Research Institute Curated by ChEMBL					Assay Description Displacement of [125I][Tyr14]nociceptin from human ORL1 expressed in CHO cells				J Med Chem 51: 4021-9 (2008) Article DOI: 10.1021/jm701590h BindingDB Entry DOI: 10.7270/Q2KW5FTW
					More data for this Ligand-Target Pair
Nociceptin receptor (Homo sapiens (Human))	BDBM50244336 ((6R,8S)-6-((4-o-tolylpiperidin-1-yl)methyl)-5,6,7,...) Show SMILES Cc1ccccc1C1CCN(C[C@H]2C[C@H](O)c3ncccc3C2)CC1 |r| Show InChI InChI=1S/C22H28N2O/c1-16-5-2-3-7-20(16)18-8-11-24(12-9-18)15-17-13-19-6-4-10-23-22(19)21(25)14-17/h2-7,10,17-18,21,25H,8-9,11-15H2,1H3/t17-,21+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	11	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Tsukuba Research Institute Curated by ChEMBL					Assay Description Displacement of [125I][Tyr14]nociceptin from human ORL1 expressed in CHO cells				J Med Chem 51: 4021-9 (2008) Article DOI: 10.1021/jm701590h BindingDB Entry DOI: 10.7270/Q2KW5FTW
					More data for this Ligand-Target Pair
Nociceptin receptor (Homo sapiens (Human))	BDBM50244334 ((7R)-9-methyl-7-((4-o-tolylpiperidin-1-yl)methyl)-...) Show SMILES Cc1ccccc1C1CCN(C[C@@H]2CCc3cccnc3C(C)(O)C2)CC1 |r| Show InChI InChI=1S/C24H32N2O/c1-18-6-3-4-8-22(18)20-11-14-26(15-12-20)17-19-9-10-21-7-5-13-25-23(21)24(2,27)16-19/h3-8,13,19-20,27H,9-12,14-17H2,1-2H3/t19-,24?/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia 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
Tsukuba Research Institute Curated by ChEMBL					Assay Description Displacement of [125I][Tyr14]nociceptin from human ORL1 expressed in CHO cells				J Med Chem 51: 4021-9 (2008) Article DOI: 10.1021/jm701590h BindingDB Entry DOI: 10.7270/Q2KW5FTW
					More data for this Ligand-Target Pair
Nociceptin receptor (Homo sapiens (Human))	BDBM50244334 ((7R)-9-methyl-7-((4-o-tolylpiperidin-1-yl)methyl)-...) Show SMILES Cc1ccccc1C1CCN(C[C@@H]2CCc3cccnc3C(C)(O)C2)CC1 |r| Show InChI InChI=1S/C24H32N2O/c1-18-6-3-4-8-22(18)20-11-14-26(15-12-20)17-19-9-10-21-7-5-13-25-23(21)24(2,27)16-19/h3-8,13,19-20,27H,9-12,14-17H2,1-2H3/t19-,24?/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia 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
Tsukuba Research Institute Curated by ChEMBL					Assay Description Displacement of [125I][Tyr14]nociceptin from human ORL1 expressed in CHO cells				J Med Chem 51: 4021-9 (2008) Article DOI: 10.1021/jm701590h BindingDB Entry DOI: 10.7270/Q2KW5FTW
					More data for this Ligand-Target Pair
Nociceptin receptor (Homo sapiens (Human))	BDBM50244295 ((-)-7-((4-o-tolylpiperidin-1-yl)methyl)-6,7,8,9-te...) Show SMILES Cc1ccccc1C1CCN(C[C@H]2CCc3cccnc3[C@@H](O)C2)CC1 |r| Show InChI InChI=1S/C23H30N2O/c1-17-5-2-3-7-21(17)19-10-13-25(14-11-19)16-18-8-9-20-6-4-12-24-23(20)22(26)15-18/h2-7,12,18-19,22,26H,8-11,13-16H2,1H3/t18-,22-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	18	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Tsukuba Research Institute Curated by ChEMBL					Assay Description Displacement of [125I][Tyr14]nociceptin from human ORL1 expressed in CHO cells				J Med Chem 51: 4021-9 (2008) Article DOI: 10.1021/jm701590h BindingDB Entry DOI: 10.7270/Q2KW5FTW
					More data for this Ligand-Target Pair
Nociceptin receptor (Homo sapiens (Human))	BDBM50244295 ((-)-7-((4-o-tolylpiperidin-1-yl)methyl)-6,7,8,9-te...) Show SMILES Cc1ccccc1C1CCN(C[C@H]2CCc3cccnc3[C@@H](O)C2)CC1 |r| Show InChI InChI=1S/C23H30N2O/c1-17-5-2-3-7-21(17)19-10-13-25(14-11-19)16-18-8-9-20-6-4-12-24-23(20)22(26)15-18/h2-7,12,18-19,22,26H,8-11,13-16H2,1H3/t18-,22-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	18	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Tsukuba Research Institute Curated by ChEMBL					Assay Description Displacement of [125I][Tyr14]nociceptin from human ORL1 expressed in CHO cells				J Med Chem 51: 4021-9 (2008) Article DOI: 10.1021/jm701590h BindingDB Entry DOI: 10.7270/Q2KW5FTW
					More data for this Ligand-Target Pair
Nociceptin receptor (Homo sapiens (Human))	BDBM50244372 ((7R,9S)-7-((4-o-tolylpiperazin-1-yl)methyl)-6,7,8,...) Show SMILES Cc1ccccc1N1CCN(C[C@@H]2CCc3cccnc3[C@@H](O)C2)CC1 |r| Show InChI InChI=1S/C22H29N3O/c1-17-5-2-3-7-20(17)25-13-11-24(12-14-25)16-18-8-9-19-6-4-10-23-22(19)21(26)15-18/h2-7,10,18,21,26H,8-9,11-16H2,1H3/t18-,21+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Tsukuba Research Institute Curated by ChEMBL					Assay Description Displacement of [125I][Tyr14]nociceptin from human ORL1 expressed in CHO cells				J Med Chem 51: 4021-9 (2008) Article DOI: 10.1021/jm701590h BindingDB Entry DOI: 10.7270/Q2KW5FTW
					More data for this Ligand-Target Pair
Nociceptin receptor (Homo sapiens (Human))	BDBM50243886 ((6R,8S)-6-(((3R,4R)-4-(4-fluoro-2-methylphenyl)-3-...) Show SMILES Cc1cc(F)ccc1[C@H]1CCN(C[C@H]2C[C@H](O)c3ncccc3C2)C[C@@H]1O |r| Show InChI InChI=1S/C22H27FN2O2/c1-14-9-17(23)4-5-18(14)19-6-8-25(13-21(19)27)12-15-10-16-3-2-7-24-22(16)20(26)11-15/h2-5,7,9,15,19-21,26-27H,6,8,10-13H2,1H3/t15-,19-,20+,21+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia 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
Tsukuba Research Institute Curated by ChEMBL					Assay Description Displacement of [125I][Tyr14]nociceptin from human ORL1 expressed in CHO cells				J Med Chem 51: 4021-9 (2008) Article DOI: 10.1021/jm701590h BindingDB Entry DOI: 10.7270/Q2KW5FTW
					More data for this Ligand-Target Pair
Nociceptin receptor (Homo sapiens (Human))	BDBM50244335 ((3R)-3-{[4-(2-methylphenyl)piperidin-1-yl]methyl}-...) Show SMILES Cc1ccccc1C1CCN(C[C@@H]2CCc3cccnc3C3(C2)OCCO3)CC1 |r| Show InChI InChI=1S/C25H32N2O2/c1-19-5-2-3-7-23(19)21-10-13-27(14-11-21)18-20-8-9-22-6-4-12-26-24(22)25(17-20)28-15-16-29-25/h2-7,12,20-21H,8-11,13-18H2,1H3/t20-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	25	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Tsukuba Research Institute Curated by ChEMBL					Assay Description Displacement of [125I][Tyr14]nociceptin from human ORL1 expressed in CHO cells				J Med Chem 51: 4021-9 (2008) Article DOI: 10.1021/jm701590h BindingDB Entry DOI: 10.7270/Q2KW5FTW
					More data for this Ligand-Target Pair
Nociceptin receptor (Homo sapiens (Human))	BDBM50244373 ((7R,9S)-7-((4-phenylpiperidin-1-yl)methyl)-6,7,8,9...) Show SMILES O[C@H]1C[C@H](CN2CCC(CC2)c2ccccc2)CCc2cccnc12 |r| Show InChI InChI=1S/C22H28N2O/c25-21-15-17(8-9-20-7-4-12-23-22(20)21)16-24-13-10-19(11-14-24)18-5-2-1-3-6-18/h1-7,12,17,19,21,25H,8-11,13-16H2/t17-,21+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Tsukuba Research Institute Curated by ChEMBL					Assay Description Displacement of [125I][Tyr14]nociceptin from human ORL1 expressed in CHO cells				J Med Chem 51: 4021-9 (2008) Article DOI: 10.1021/jm701590h BindingDB Entry DOI: 10.7270/Q2KW5FTW
					More data for this Ligand-Target Pair
Nociceptin receptor (Homo sapiens (Human))	BDBM50244333 ((R)-7-((4-o-tolylpiperidin-1-yl)methyl)-5,6,7,8-te...) Show SMILES Cc1ccccc1C1CCN(C[C@@H]2CCc3cccnc3C(=O)C2)CC1 |r| Show InChI InChI=1S/C23H28N2O/c1-17-5-2-3-7-21(17)19-10-13-25(14-11-19)16-18-8-9-20-6-4-12-24-23(20)22(26)15-18/h2-7,12,18-19H,8-11,13-16H2,1H3/t18-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	49	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Tsukuba Research Institute Curated by ChEMBL					Assay Description Displacement of [125I][Tyr14]nociceptin from human ORL1 expressed in CHO cells				J Med Chem 51: 4021-9 (2008) Article DOI: 10.1021/jm701590h BindingDB Entry DOI: 10.7270/Q2KW5FTW
					More data for this Ligand-Target Pair
Nociceptin receptor (Homo sapiens (Human))	BDBM50243797 ((6R,8S)-6-(((3R,4R)-3-hydroxy-4-o-tolylpiperidin-1...) Show SMILES Cc1ccccc1[C@H]1CCN(C[C@H]2C[C@H](O)c3ncccc3C2)C[C@@H]1O |r| Show InChI InChI=1S/C22H28N2O2/c1-15-5-2-3-7-18(15)19-8-10-24(14-21(19)26)13-16-11-17-6-4-9-23-22(17)20(25)12-16/h2-7,9,16,19-21,25-26H,8,10-14H2,1H3/t16-,19-,20+,21+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	51	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Tsukuba Research Institute Curated by ChEMBL					Assay Description Displacement of [125I][Tyr14]nociceptin from human ORL1 expressed in CHO cells				J Med Chem 51: 4021-9 (2008) Article DOI: 10.1021/jm701590h BindingDB Entry DOI: 10.7270/Q2KW5FTW
					More data for this Ligand-Target Pair
Nociceptin receptor (Homo sapiens (Human))	BDBM50244374 ((7R,9S)-7-((4-methyl-4-phenylpiperidin-1-yl)methyl...) Show SMILES CC1(CCN(C[C@@H]2CCc3cccnc3[C@@H](O)C2)CC1)c1ccccc1 |r| Show InChI InChI=1S/C23H30N2O/c1-23(20-7-3-2-4-8-20)11-14-25(15-12-23)17-18-9-10-19-6-5-13-24-22(19)21(26)16-18/h2-8,13,18,21,26H,9-12,14-17H2,1H3/t18-,21+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	58	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Tsukuba Research Institute Curated by ChEMBL					Assay Description Displacement of [125I][Tyr14]nociceptin from human ORL1 expressed in CHO cells				J Med Chem 51: 4021-9 (2008) Article DOI: 10.1021/jm701590h BindingDB Entry DOI: 10.7270/Q2KW5FTW
					More data for this Ligand-Target Pair
Nociceptin receptor (Homo sapiens (Human))	BDBM50244296 ((-)-(7R,9S)-7-{[4-(2-Methylphenyl)piperidin-1-yl]m...) Show SMILES Cc1ccccc1C1CCN(C[C@@H]2CCc3cccnc3[C@@H](O)C2)CC1 |r| Show InChI InChI=1S/C23H30N2O/c1-17-5-2-3-7-21(17)19-10-13-25(14-11-19)16-18-8-9-20-6-4-12-24-23(20)22(26)15-18/h2-7,12,18-19,22,26H,8-11,13-16H2,1H3/t18-,22+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	280	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Tsukuba Research Institute Curated by ChEMBL					Assay Description Displacement of [125I][Tyr14]nociceptin from human ORL1 expressed in CHO cells				J Med Chem 51: 4021-9 (2008) Article DOI: 10.1021/jm701590h BindingDB Entry DOI: 10.7270/Q2KW5FTW
					More data for this Ligand-Target Pair
Squalene synthase (Rattus norvegicus)	BDBM50442114 (CHEMBL2441090) Show SMILES CCc1c(OC)cccc1[C@H]1O[C@H](CC(O)=O)c2nnc(n2-c2ccc(Cl)cc12)C(F)(F)F |r| Show InChI InChI=1S/C22H19ClF3N3O4/c1-3-12-13(5-4-6-16(12)32-2)19-14-9-11(23)7-8-15(14)29-20(17(33-19)10-18(30)31)27-28-21(29)22(24,25)26/h4-9,17,19H,3,10H2,1-2H3,(H,30,31)/t17-,19-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.360	n/a	n/a	n/a	n/a	n/a	n/a
Daiichi Sankyo Co., Ltd. Curated by ChEMBL					Assay Description Inhibition of rat hepatic microsomal squalene synthase using [3H]FPP as substrate after by scintillation spectrophotometry				ACS Med Chem Lett 4: 932-6 (2013) Article DOI: 10.1021/ml400151c BindingDB Entry DOI: 10.7270/Q2J67JCV
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK [C481S] (Homo sapiens (Human))	BDBM499813 ((2-chloro-4-phenoxyphenyl)(4- (((3R,6R)-6-(hydroxy...) Show SMILES OC[C@H]1CC[C@H](CO1)Nc1ncnc2[nH]cc(C(=O)c3ccc(Oc4ccccc4)cc3Cl)c12 |r| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.370	n/a	n/a	n/a	n/a	n/a	n/a
ArQule, Inc. US Patent					Assay Description Enzyme assay using full length recombinant active form of wild-type BTK and BTK-C481S was measured as described previously (Anastassiadis T, et al., ...				US Patent US11020398 (2021) BindingDB Entry DOI: 10.7270/Q2DZ0CFC
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK [C481S] (Homo sapiens (Human))	BDBM499811 (US11020398, Compound I-123 | US20230364079, Exampl...) Show SMILES OC[C@@H]1CC[C@H](CO1)Nc1ncnc2[nH]cc(C(=O)c3ccc(Oc4ccccc4)cc3Cl)c12 |r| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	PDB US Patent	n/a	n/a	0.390	n/a	n/a	n/a	n/a	n/a	n/a
ArQule, Inc. US Patent					Assay Description Enzyme assay using full length recombinant active form of wild-type BTK and BTK-C481S was measured as described previously (Anastassiadis T, et al., ...				US Patent US11020398 (2021) BindingDB Entry DOI: 10.7270/Q2DZ0CFC
					More data for this Ligand-Target Pair				3D Structure (crystal)
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM50614182 (CHEMBL5291403) Show SMILES Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	UniChem		n/a	n/a	0.400	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Tyrosine-protein kinase Fer (Homo sapiens (Human))	BDBM50501949 (CHEMBL4461851) Show SMILES Cc1cccc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)c(C#N)c3cn[nH]c(=O)c23)c1 |r| Show InChI InChI=1S/C21H23N7O/c1-12-5-4-6-13(9-12)25-20-18-15(11-24-28-21(18)29)14(10-22)19(27-20)26-17-8-3-2-7-16(17)23/h4-6,9,11,16-17H,2-3,7-8,23H2,1H3,(H,28,29)(H2,25,26,27)/t16-,17+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.490	n/a	n/a	n/a	n/a	n/a	n/a
Daiichi Sankyo Co., Ltd. Curated by ChEMBL					Assay Description Inhibition of recombinant N-terminal His-tagged human FER (SH2 domain to C-terminal) expressed in Escherichia coli assessed as decrease in FL-Peptide...				ACS Med Chem Lett 10: 737-742 (2019) Article DOI: 10.1021/acsmedchemlett.8b00631 BindingDB Entry DOI: 10.7270/Q2WS8XG3
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM499813 ((2-chloro-4-phenoxyphenyl)(4- (((3R,6R)-6-(hydroxy...) Show SMILES OC[C@H]1CC[C@H](CO1)Nc1ncnc2[nH]cc(C(=O)c3ccc(Oc4ccccc4)cc3Cl)c12 |r| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.560	n/a	n/a	n/a	n/a	n/a	n/a
ArQule, Inc. US Patent					Assay Description Enzyme assay using full length recombinant active form of wild-type BTK and BTK-C481S was measured as described previously (Anastassiadis T, et al., ...				US Patent US11020398 (2021) BindingDB Entry DOI: 10.7270/Q2DZ0CFC
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM499813 ((2-chloro-4-phenoxyphenyl)(4- (((3R,6R)-6-(hydroxy...) Show SMILES OC[C@H]1CC[C@H](CO1)Nc1ncnc2[nH]cc(C(=O)c3ccc(Oc4ccccc4)cc3Cl)c12 |r| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.560	n/a	n/a	n/a	n/a	n/a	n/a
ArQule, Inc. US Patent					Assay Description Enzyme assay using full length recombinant active form of wild-type BTK and BTK-C481S was measured as described previously (Anastassiadis T, et al., ...				US Patent US11020398 (2021) BindingDB Entry DOI: 10.7270/Q2DZ0CFC
					More data for this Ligand-Target Pair
Squalene synthase (Rattus norvegicus)	BDBM50442115 (CHEMBL2440128) Show SMILES COc1cccc([C@H]2O[C@H](CC(O)=O)c3nnc(n3-c3ccc(Cl)cc23)C(F)(F)F)c1OC(F)(F)F |r| Show InChI InChI=1S/C21H14ClF6N3O5/c1-34-13-4-2-3-10(17(13)36-21(26,27)28)16-11-7-9(22)5-6-12(11)31-18(14(35-16)8-15(32)33)29-30-19(31)20(23,24)25/h2-7,14,16H,8H2,1H3,(H,32,33)/t14-,16-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.700	n/a	n/a	n/a	n/a	n/a	n/a
Daiichi Sankyo Co., Ltd. Curated by ChEMBL					Assay Description Inhibition of rat hepatic microsomal squalene synthase using [3H]FPP as substrate after by scintillation spectrophotometry				ACS Med Chem Lett 4: 932-6 (2013) Article DOI: 10.1021/ml400151c BindingDB Entry DOI: 10.7270/Q2J67JCV
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM499810 (N-((S)-1-((2S,5R)-5-((5-(2-chloro-4- phenoxybenzoy...) Show SMILES C[C@H](NC(C)=O)[C@@H]1CC[C@H](CO1)Nc1ncnc2[nH]cc(C(=O)c3ccc(Oc4ccccc4)cc3Cl)c12 |r| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.770	n/a	n/a	n/a	n/a	n/a	n/a
ArQule, Inc. US Patent					Assay Description Full length unphosphorylated form of BTK expressed in Sf9 cells was employed to test inhibitory activity in the inactive BTK assay. The assay was mea...				US Patent US11020398 (2021) BindingDB Entry DOI: 10.7270/Q2DZ0CFC
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK [C481S] (Homo sapiens (Human))	BDBM499814 ((2-chloro-4-phenoxyphenyl)(4- (((3S,6S)-6-(hydroxy...) Show SMILES OC[C@@H]1CC[C@@H](CO1)Nc1ncnc2[nH]cc(C(=O)c3ccc(Oc4ccccc4)cc3Cl)c12 |r| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.790	n/a	n/a	n/a	n/a	n/a	n/a
ArQule, Inc. US Patent					Assay Description Enzyme assay using full length recombinant active form of wild-type BTK and BTK-C481S was measured as described previously (Anastassiadis T, et al., ...				US Patent US11020398 (2021) BindingDB Entry DOI: 10.7270/Q2DZ0CFC
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM499811 (US11020398, Compound I-123 | US20230364079, Exampl...) Show SMILES OC[C@@H]1CC[C@H](CO1)Nc1ncnc2[nH]cc(C(=O)c3ccc(Oc4ccccc4)cc3Cl)c12 |r| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	PDB US Patent	n/a	n/a	0.850	n/a	n/a	n/a	n/a	n/a	n/a
ArQule, Inc. US Patent					Assay Description Enzyme assay using full length recombinant active form of wild-type BTK and BTK-C481S was measured as described previously (Anastassiadis T, et al., ...				US Patent US11020398 (2021) BindingDB Entry DOI: 10.7270/Q2DZ0CFC
					More data for this Ligand-Target Pair				3D Structure (crystal)
Squalene synthase (Rattus norvegicus)	BDBM50442113 (CHEMBL2441083) Show SMILES COc1cccc([C@H]2O[C@H](CC(O)=O)c3nnc(n3-c3ccc(Cl)cc23)C(F)(F)F)c1C |r| Show InChI InChI=1S/C21H17ClF3N3O4/c1-10-12(4-3-5-15(10)31-2)18-13-8-11(22)6-7-14(13)28-19(16(32-18)9-17(29)30)26-27-20(28)21(23,24)25/h3-8,16,18H,9H2,1-2H3,(H,29,30)/t16-,18-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.850	n/a	n/a	n/a	n/a	n/a	n/a
Daiichi Sankyo Co., Ltd. Curated by ChEMBL					Assay Description Inhibition of rat hepatic microsomal squalene synthase using [3H]FPP as substrate after by scintillation spectrophotometry				ACS Med Chem Lett 4: 932-6 (2013) Article DOI: 10.1021/ml400151c BindingDB Entry DOI: 10.7270/Q2J67JCV
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM499811 (US11020398, Compound I-123 | US20230364079, Exampl...) Show SMILES OC[C@@H]1CC[C@H](CO1)Nc1ncnc2[nH]cc(C(=O)c3ccc(Oc4ccccc4)cc3Cl)c12 |r| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	PDB US Patent	n/a	n/a	0.850	n/a	n/a	n/a	n/a	n/a	n/a
ArQule, Inc. US Patent					Assay Description Enzyme assay using full length recombinant active form of wild-type BTK and BTK-C481S was measured as described previously (Anastassiadis T, et al., ...				US Patent US11020398 (2021) BindingDB Entry DOI: 10.7270/Q2DZ0CFC
					More data for this Ligand-Target Pair				3D Structure (crystal)
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM499838 ((2-chloro-4-phenoxyphenyl)(4- (((3R,6S)-6-((R)-1- ...) Show SMILES C[C@@H](O)[C@@H]1CC[C@H](CO1)Nc1ncnc2[nH]cc(C(=O)c3ccc(Oc4ccccc4)cc3Cl)c12 |r| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.930	n/a	n/a	n/a	n/a	n/a	n/a
ArQule, Inc. US Patent					Assay Description Full length unphosphorylated form of BTK expressed in Sf9 cells was employed to test inhibitory activity in the inactive BTK assay. The assay was mea...				US Patent US11020398 (2021) BindingDB Entry DOI: 10.7270/Q2DZ0CFC
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM499976 ((racemic)-1-(2-(((5-(2-chloro-4- phenoxybenzoyl)-7...) Show SMILES Clc1cc(Oc2ccccc2)ccc1C(=O)c1c[nH]c2ncnc(NCC3CCCN3C(=O)C=C)c12 |w:25.27| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.980	n/a	n/a	n/a	n/a	n/a	n/a
ArQule, Inc. US Patent					Assay Description Purified full-length inactive BTK (wild type and C481 mutant, N-terminal 6XHIS tagged BTK, Mwt=78.2 kDa) were activated using soluble inositol hexaki...				US Patent US11020398 (2021) BindingDB Entry DOI: 10.7270/Q2DZ0CFC
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM499924 (N-(4-chloro-3-(4-(((3R,6S)-6- (hydroxymethyl)tetra...) Show SMILES OC[C@@H]1CC[C@H](CO1)Nc1ncnc2[nH]cc(C(=O)c3cc(NC(=O)c4cc5CCCCc5cn4)ccc3Cl)c12 |r| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.980	n/a	n/a	n/a	n/a	n/a	n/a
ArQule, Inc. US Patent					Assay Description Purified full-length inactive BTK (wild type and C481 mutant, N-terminal 6XHIS tagged BTK, Mwt=78.2 kDa) were activated using soluble inositol hexaki...				US Patent US11020398 (2021) BindingDB Entry DOI: 10.7270/Q2DZ0CFC
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM499974 ((racemic)-1-(2-(((5-(2-chloro-4- phenoxybenzoyl)-7...) Show SMILES CC#CC(=O)N1CCCC1CNc1ncnc2[nH]cc(C(=O)c3ccc(Oc4ccccc4)cc3Cl)c12 |w:10.10| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.980	n/a	n/a	n/a	n/a	n/a	n/a
ArQule, Inc. US Patent					Assay Description Purified full-length inactive BTK (wild type and C481 mutant, N-terminal 6XHIS tagged BTK, Mwt=78.2 kDa) were activated using soluble inositol hexaki...				US Patent US11020398 (2021) BindingDB Entry DOI: 10.7270/Q2DZ0CFC
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM499869 (N-(cis-4-((5-(2-chloro-4- phenoxybenzoyl)-7H-pyrro...) Show SMILES CN(C)CC(=O)N[C@H]1CC[C@H](CC1)Nc1ncnc2[nH]cc(C(=O)c3ccc(Oc4ccccc4)cc3Cl)c12 |r,wU:7.6,10.13,(-11.74,3.85,;-10.41,3.08,;-10.41,1.54,;-9.07,3.85,;-7.74,3.08,;-7.74,1.54,;-6.41,3.85,;-5.07,3.08,;-3.74,3.85,;-2.41,3.08,;-2.41,1.54,;-3.74,.77,;-5.07,1.54,;-1.07,.77,;-1.07,-.77,;-2.41,-1.54,;-2.41,-3.08,;-1.07,-3.85,;.26,-3.08,;1.73,-3.56,;2.63,-2.31,;1.73,-1.06,;2.13,.42,;1.04,1.51,;3.61,.82,;4.7,-.27,;6.19,.13,;6.59,1.62,;8.08,2.02,;9.16,.93,;8.77,-.56,;9.85,-1.65,;11.34,-1.25,;11.74,.24,;10.65,1.33,;5.5,2.71,;4.01,2.31,;2.92,3.4,;.26,-1.54,)| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.980	n/a	n/a	n/a	n/a	n/a	n/a
ArQule, Inc. US Patent					Assay Description The active BTK assay consisted of phosphorylated form of full length BTK. The assay was performed in a buffer solution utilized in the inactive BTK a...				US Patent US11020398 (2021) BindingDB Entry DOI: 10.7270/Q2DZ0CFC
					More data for this Ligand-Target Pair
Fibroblast growth factor receptor 2 (Homo sapiens (Human))	BDBM161389 (US10124003, Ref. Ex. Compound 3 | US10835536, Ex. ...) Show SMILES COc1cc(OC)cc(c1)C#Cc1nn([C@H]2CCN(C2)C(=O)C=C)c2ncnc(N)c12 |r| Show InChI InChI=1S/C22H22N6O3/c1-4-19(29)27-8-7-15(12-27)28-22-20(21(23)24-13-25-22)18(26-28)6-5-14-9-16(30-2)11-17(10-14)31-3/h4,9-11,13,15H,1,7-8,12H2,2-3H3,(H2,23,24,25)/t15-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem Similars	PDB	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair				3D Structure (crystal)
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM499890 ((S)-2-hydroxy-N-(cis-4-((5-(4- phenoxybenzoyl)-7H-...) Show SMILES C[C@H](O)C(=O)N[C@H]1CC[C@H](CC1)Nc1ncnc2[nH]cc(C(=O)c3ccc(Oc4ccccc4)cc3)c12 |r,wU:6.5,9.12,1.1,(-9.74,4.62,;-9.74,3.08,;-11.07,2.31,;-8.41,2.31,;-8.41,.77,;-7.07,3.08,;-5.74,2.31,;-4.41,3.08,;-3.07,2.31,;-3.07,.77,;-4.41,,;-5.74,.77,;-1.74,,;-1.74,-1.54,;-3.07,-2.31,;-3.07,-3.85,;-1.74,-4.62,;-.4,-3.85,;1.06,-4.33,;1.97,-3.08,;1.06,-1.83,;1.46,-.35,;.37,.74,;2.95,.05,;4.03,-1.04,;5.52,-.64,;5.92,.85,;7.41,1.25,;8.5,.16,;8.1,-1.33,;9.19,-2.42,;10.68,-2.02,;11.07,-.53,;9.99,.56,;4.83,1.94,;3.34,1.54,;-.4,-2.31,)| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
ArQule, Inc. US Patent					Assay Description The active BTK assay consisted of phosphorylated form of full length BTK. The assay was performed in a buffer solution utilized in the inactive BTK a...				US Patent US11020398 (2021) BindingDB Entry DOI: 10.7270/Q2DZ0CFC
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM499991 (US11020398, Compound I-360e | racemic-cis-(2-chlor...) Show SMILES CN1[C@H](CO)CCC[C@@H]1CNc1ncnc2[nH]cc(C(=O)c3ccc(Oc4ccccc4)cc3Cl)c12 |r| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.07	n/a	n/a	n/a	n/a	n/a	n/a
ArQule, Inc. US Patent					Assay Description Purified full-length inactive BTK (wild type and C481 mutant, N-terminal 6XHIS tagged BTK, Mwt=78.2 kDa) were activated using soluble inositol hexaki...				US Patent US11020398 (2021) BindingDB Entry DOI: 10.7270/Q2DZ0CFC
					More data for this Ligand-Target Pair
Squalene synthase (Rattus norvegicus)	BDBM50442112 (CHEMBL2441084) Show SMILES COc1cccc([C@H]2O[C@H](CC(O)=O)c3nnc(n3-c3ccc(Cl)cc23)C(F)(F)F)c1Cl |r| Show InChI InChI=1S/C20H14Cl2F3N3O4/c1-31-13-4-2-3-10(16(13)22)17-11-7-9(21)5-6-12(11)28-18(14(32-17)8-15(29)30)26-27-19(28)20(23,24)25/h2-7,14,17H,8H2,1H3,(H,29,30)/t14-,17-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.10	n/a	n/a	n/a	n/a	n/a	n/a
Daiichi Sankyo Co., Ltd. Curated by ChEMBL					Assay Description Inhibition of rat hepatic microsomal squalene synthase using [3H]FPP as substrate after by scintillation spectrophotometry				ACS Med Chem Lett 4: 932-6 (2013) Article DOI: 10.1021/ml400151c BindingDB Entry DOI: 10.7270/Q2J67JCV
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM499892 (N-((S)-1-((2S,5R)-5-((5-(2-methyl-4- phenoxybenzoy...) Show SMILES C[C@H](NC(C)=O)[C@@H]1CC[C@H](CO1)Nc1ncnc2[nH]cc(C(=O)c3ccc(Oc4ccccc4)cc3C)c12 |r| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.10	n/a	n/a	n/a	n/a	n/a	n/a
ArQule, Inc. US Patent					Assay Description The active BTK assay consisted of phosphorylated form of full length BTK. The assay was performed in a buffer solution utilized in the inactive BTK a...				US Patent US11020398 (2021) BindingDB Entry DOI: 10.7270/Q2DZ0CFC
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM499854 ((4-(((3R,6S)-6-((S)-1- aminoethyl)tetrahydro-2H-py...) Show SMILES C[C@H](N)[C@@H]1CC[C@H](CO1)Nc1ncnc2[nH]cc(C(=O)c3ccc(Oc4ccccc4)cc3Cl)c12 |r| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.10	n/a	n/a	n/a	n/a	n/a	n/a
ArQule, Inc. US Patent					Assay Description Full length unphosphorylated form of BTK expressed in Sf9 cells was employed to test inhibitory activity in the inactive BTK assay. The assay was mea...				US Patent US11020398 (2021) BindingDB Entry DOI: 10.7270/Q2DZ0CFC
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM50614181 (CHEMBL5265881) Show SMILES Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	UniChem		n/a	n/a	1.20	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM499881 ((S)-N-(cis-4-((5-(2-chloro-4- phenoxybenzoyl)-7H-p...) Show SMILES C[C@H](O)C(=O)N[C@H]1CC[C@H](CC1)Nc1ncnc2[nH]cc(C(=O)c3ccc(Oc4ccccc4)cc3Cl)c12 |r,wU:9.12,6.5,1.1,(-9.05,4.07,;-9.05,2.53,;-10.38,1.76,;-7.72,1.76,;-7.72,.22,;-6.38,2.53,;-5.05,1.76,;-3.72,2.53,;-2.38,1.76,;-2.38,.22,;-3.72,-.55,;-5.05,.22,;-1.05,-.55,;-1.05,-2.09,;-2.38,-2.86,;-2.38,-4.4,;-1.05,-5.17,;.29,-4.4,;1.75,-4.87,;2.66,-3.63,;1.75,-2.38,;2.15,-.89,;1.06,.2,;3.64,-.49,;4.03,.99,;5.52,1.39,;6.61,.3,;8.1,.7,;8.5,2.19,;9.99,2.59,;10.38,4.08,;9.29,5.17,;7.81,4.77,;7.41,3.28,;6.21,-1.18,;4.73,-1.58,;4.33,-3.07,;.29,-2.86,)| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.20	n/a	n/a	n/a	n/a	n/a	n/a
ArQule, Inc. US Patent					Assay Description The active BTK assay consisted of phosphorylated form of full length BTK. The assay was performed in a buffer solution utilized in the inactive BTK a...				US Patent US11020398 (2021) BindingDB Entry DOI: 10.7270/Q2DZ0CFC
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM499839 (N-(cis-4-((5-(2-chloro-4- phenoxybenzoyl)-7H-pyrro...) Show SMILES CC(=O)N[C@H]1CC[C@H](CC1)Nc1ncnc2[nH]cc(C(=O)c3ccc(Oc4ccccc4)cc3Cl)c12 |r,wU:4.3,7.10,(-10.41,3.85,;-9.07,3.08,;-9.07,1.54,;-7.74,3.85,;-6.41,3.08,;-5.07,3.85,;-3.74,3.08,;-3.74,1.54,;-5.07,.77,;-6.41,1.54,;-2.41,.77,;-2.41,-.77,;-3.74,-1.54,;-3.74,-3.08,;-2.41,-3.85,;-1.07,-3.08,;.39,-3.56,;1.3,-2.31,;.39,-1.06,;.79,.42,;-.3,1.51,;2.28,.82,;3.37,-.27,;4.86,.13,;5.25,1.62,;6.74,2.02,;7.83,.93,;7.43,-.56,;8.52,-1.65,;10.01,-1.25,;10.41,.24,;9.32,1.33,;4.17,2.71,;2.68,2.31,;1.59,3.4,;-1.07,-1.54,)| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.30	n/a	n/a	n/a	n/a	n/a	n/a
ArQule, Inc. US Patent					Assay Description Full length unphosphorylated form of BTK expressed in Sf9 cells was employed to test inhibitory activity in the inactive BTK assay. The assay was mea...				US Patent US11020398 (2021) BindingDB Entry DOI: 10.7270/Q2DZ0CFC
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM499891 (2-hydroxy-2-methyl-N-(cis-4-((5-(4- phenoxybenzoyl...) Show SMILES CC(C)(O)C(=O)N[C@H]1CC[C@H](CC1)Nc1ncnc2[nH]cc(C(=O)c3ccc(Oc4ccccc4)cc3)c12 |r,wU:7.6,10.13,(-10.51,4.52,;-9.74,3.18,;-8.97,4.52,;-11.07,2.41,;-8.41,2.41,;-8.41,.87,;-7.07,3.18,;-5.74,2.41,;-4.41,3.18,;-3.07,2.41,;-3.07,.87,;-4.41,.1,;-5.74,.87,;-1.74,.1,;-1.74,-1.44,;-3.07,-2.21,;-3.07,-3.75,;-1.74,-4.52,;-.4,-3.75,;1.06,-4.22,;1.97,-2.98,;1.06,-1.73,;1.46,-.24,;.37,.85,;2.95,.16,;4.03,-.93,;5.52,-.54,;5.92,.95,;7.41,1.35,;8.5,.26,;8.1,-1.23,;9.19,-2.31,;10.68,-1.92,;11.07,-.43,;9.99,.66,;4.83,2.04,;3.34,1.64,;-.4,-2.21,)| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.40	n/a	n/a	n/a	n/a	n/a	n/a
ArQule, Inc. US Patent					Assay Description The active BTK assay consisted of phosphorylated form of full length BTK. The assay was performed in a buffer solution utilized in the inactive BTK a...				US Patent US11020398 (2021) BindingDB Entry DOI: 10.7270/Q2DZ0CFC
					More data for this Ligand-Target Pair

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