Compile Data Set for Download or QSAR

Found 443 hits with Last Name = 'matsumura' and Initial = 'k'   

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
Microtubule-associated protein tau (Homo sapiens (Human))	BDBM50384537 (CHEMBL2036430) Show SMILES CN(C)c1ccc(cc1)\N=N\c1nc2ccc(I)cc2s1 Show InChI InChI=1S/C15H13IN4S/c1-20(2)12-6-4-11(5-7-12)18-19-15-17-13-8-3-10(16)9-14(13)21-15/h3-9H,1-2H3/b19-18+	PDB KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.480	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Displacement of Thioflavin S from recombinant human tau expressed in Escherichia coli after 30 mins by fluorescence assay				ACS Med Chem Lett 3: 58-62 (2012) Article DOI: 10.1021/ml200230e BindingDB Entry DOI: 10.7270/Q2PR7X1P
					More data for this Ligand-Target Pair
Amyloid-beta precursor protein (Homo sapiens (Human))	BDBM50492526 (CHEMBL2407616) Show SMILES CN(C)c1ccc(cc1)-c1cnc2cc(OCCF)ccc2n1 Show InChI InChI=1S/C18H18FN3O/c1-22(2)14-5-3-13(4-6-14)18-12-20-17-11-15(23-10-9-19)7-8-16(17)21-18/h3-8,11-12H,9-10H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.895	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Kyoto University Curated by ChEMBL					Assay Description Displacement of [125I]IMPY from amyloid beta (1 to 42) (unknown origin) after 3 hrs by gamma counting				ACS Med Chem Lett 4: 596-600 (2013) Article DOI: 10.1021/ml4000707 BindingDB Entry DOI: 10.7270/Q2RX9G0Z
					More data for this Ligand-Target Pair
Amyloid-beta precursor protein (Homo sapiens (Human))	BDBM50492522 (CHEMBL2407622) Show SMILES CN(C)c1ccc(cc1)-c1cnc2cc(OCC[18F])ccc2n1 Show InChI InChI=1S/C18H18FN3O/c1-22(2)14-5-3-13(4-6-14)18-12-20-17-11-15(23-10-9-19)7-8-16(17)21-18/h3-8,11-12H,9-10H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.895	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Kyoto University Curated by ChEMBL					Assay Description Binding affinity to beta-amyloid plaque in Alzheimer's disease patient brain cortex after 1 hr by thioflavin-S based autoradiography				ACS Med Chem Lett 4: 596-600 (2013) Article DOI: 10.1021/ml4000707 BindingDB Entry DOI: 10.7270/Q2RX9G0Z
					More data for this Ligand-Target Pair
Amyloid-beta precursor protein (Homo sapiens (Human))	BDBM50122787 (2-(4'-dimethylaminophenyl)-6-iodoimidazo[1,2-a]pyr...) Show SMILES CN(C)c1ccc(cc1)-c1cn2cc(I)ccc2n1 Show InChI InChI=1S/C15H14IN3/c1-18(2)13-6-3-11(4-7-13)14-10-19-9-12(16)5-8-15(19)17-14/h3-10H,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	7.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Kyoto University Curated by ChEMBL					Assay Description Displacement of [125I]IMPY from amyloid beta (1 to 42) (unknown origin) after 3 hrs by gamma counting				ACS Med Chem Lett 4: 596-600 (2013) Article DOI: 10.1021/ml4000707 BindingDB Entry DOI: 10.7270/Q2RX9G0Z
					More data for this Ligand-Target Pair
Microtubule-associated protein tau (Homo sapiens (Human))	BDBM50384538 (CHEMBL2036419 | CHEMBL2036420) Show SMILES CN(C)c1ccc(cc1)\N=N\c1nc2ccc(OCCOCCOCCF)cc2s1 Show InChI InChI=1S/C21H25FN4O3S/c1-26(2)17-5-3-16(4-6-17)24-25-21-23-19-8-7-18(15-20(19)30-21)29-14-13-28-12-11-27-10-9-22/h3-8,15H,9-14H2,1-2H3/b25-24+	PDB KEGG UniProtKB/SwissProt DrugBank 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
TBA Curated by ChEMBL					Assay Description Displacement of Thioflavin S from recombinant human tau expressed in Escherichia coli after 30 mins by fluorescence assay				ACS Med Chem Lett 3: 58-62 (2012) Article DOI: 10.1021/ml200230e BindingDB Entry DOI: 10.7270/Q2PR7X1P
					More data for this Ligand-Target Pair
Amyloid-beta precursor protein (Homo sapiens (Human))	BDBM50492518 (Florbetapir | US10906900, AV45) Show SMILES CNc1ccc(\C=C\c2ccc(OCCOCCOCCF)nc2)cc1 Show InChI InChI=1S/C20H25FN2O3/c1-22-19-7-4-17(5-8-19)2-3-18-6-9-20(23-16-18)26-15-14-25-13-12-24-11-10-21/h2-9,16,22H,10-15H2,1H3/b3-2+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	13	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Kyoto University Curated by ChEMBL					Assay Description Displacement of [125I]IMPY from amyloid beta (1 to 42) (unknown origin) after 3 hrs by gamma counting				ACS Med Chem Lett 4: 596-600 (2013) Article DOI: 10.1021/ml4000707 BindingDB Entry DOI: 10.7270/Q2RX9G0Z
					More data for this Ligand-Target Pair
Amyloid-beta precursor protein (Homo sapiens (Human))	BDBM50492516 (CHEMBL2407621) Show SMILES CNc1ccc(cc1)-c1cnc2cc(OCC[18F])ccc2n1 Show InChI InChI=1S/C17H16FN3O/c1-19-13-4-2-12(3-5-13)17-11-20-16-10-14(22-9-8-18)6-7-15(16)21-17/h2-7,10-11,19H,8-9H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	16	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Kyoto University Curated by ChEMBL					Assay Description Binding affinity to beta-amyloid plaque in Alzheimer's disease patient brain cortex after 1 hr by thioflavin-S based autoradiography				ACS Med Chem Lett 4: 596-600 (2013) Article DOI: 10.1021/ml4000707 BindingDB Entry DOI: 10.7270/Q2RX9G0Z
					More data for this Ligand-Target Pair
Amyloid-beta precursor protein (Homo sapiens (Human))	BDBM50492519 (CHEMBL2407615) Show SMILES CNc1ccc(cc1)-c1cnc2cc(OCCF)ccc2n1 Show InChI InChI=1S/C17H16FN3O/c1-19-13-4-2-12(3-5-13)17-11-20-16-10-14(22-9-8-18)6-7-15(16)21-17/h2-7,10-11,19H,8-9H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	16	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Kyoto University Curated by ChEMBL					Assay Description Displacement of [125I]IMPY from amyloid beta (1 to 42) (unknown origin) after 3 hrs by gamma counting				ACS Med Chem Lett 4: 596-600 (2013) Article DOI: 10.1021/ml4000707 BindingDB Entry DOI: 10.7270/Q2RX9G0Z
					More data for this Ligand-Target Pair
Microtubule-associated protein tau (Homo sapiens (Human))	BDBM50390102 (CHEMBL2069433) Show SMILES CN(C)c1ccc(\C=C2/Nc3ccc(I)cc3C2=O)cc1 Show InChI InChI=1S/C17H15IN2O/c1-20(2)13-6-3-11(4-7-13)9-16-17(21)14-10-12(18)5-8-15(14)19-16/h3-10,19H,1-2H3/b16-9-	PDB KEGG UniProtKB/SwissProt DrugBank 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
Kyoto University Curated by ChEMBL					Assay Description Binding affinity to human Tau aggregates after 30 mins by Thioflavin-S-based fluorescence assay				Bioorg Med Chem Lett 22: 5700-3 (2012) Article DOI: 10.1016/j.bmcl.2012.06.086 BindingDB Entry DOI: 10.7270/Q2TQ62K1
					More data for this Ligand-Target Pair
Amyloid-beta precursor protein (Homo sapiens (Human))	BDBM50492523 (CHEMBL2407623) Show SMILES CN(C)c1ccc(cc1)-c1cnc2ccc(OCCF)cc2n1 Show InChI InChI=1S/C18H18FN3O/c1-22(2)14-5-3-13(4-6-14)18-12-20-16-8-7-15(23-10-9-19)11-17(16)21-18/h3-8,11-12H,9-10H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	111	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Kyoto University Curated by ChEMBL					Assay Description Displacement of [125I]IMPY from amyloid beta (1 to 42) (unknown origin) after 3 hrs by gamma counting				ACS Med Chem Lett 4: 596-600 (2013) Article DOI: 10.1021/ml4000707 BindingDB Entry DOI: 10.7270/Q2RX9G0Z
					More data for this Ligand-Target Pair
Amyloid-beta precursor protein (Homo sapiens (Human))	BDBM50492523 (CHEMBL2407623) Show SMILES CN(C)c1ccc(cc1)-c1cnc2ccc(OCCF)cc2n1 Show InChI InChI=1S/C18H18FN3O/c1-22(2)14-5-3-13(4-6-14)18-12-20-16-8-7-15(23-10-9-19)11-17(16)21-18/h3-8,11-12H,9-10H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	111	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Kyoto University Curated by ChEMBL					Assay Description Binding affinity to beta-amyloid plaque in Alzheimer's disease patient brain cortex after 1 hr by thioflavin-S based autoradiography				ACS Med Chem Lett 4: 596-600 (2013) Article DOI: 10.1021/ml4000707 BindingDB Entry DOI: 10.7270/Q2RX9G0Z
					More data for this Ligand-Target Pair
Microtubule-associated protein tau (Homo sapiens (Human))	BDBM50390103 (CHEMBL2069432) Show SMILES CNc1ccc(C=C2Nc3ccc(I)cc3C2=O)cc1 |w:6.5| Show InChI InChI=1S/C16H13IN2O/c1-18-12-5-2-10(3-6-12)8-15-16(20)13-9-11(17)4-7-14(13)19-15/h2-9,18-19H,1H3	PDB KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	112	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Kyoto University Curated by ChEMBL					Assay Description Binding affinity to human Tau aggregates after 30 mins by Thioflavin-S-based fluorescence assay				Bioorg Med Chem Lett 22: 5700-3 (2012) Article DOI: 10.1016/j.bmcl.2012.06.086 BindingDB Entry DOI: 10.7270/Q2TQ62K1
					More data for this Ligand-Target Pair
Amyloid-beta precursor protein (Homo sapiens (Human))	BDBM50492521 (CHEMBL2407617) Show SMILES Nc1ccc(cc1)-c1cnc2ccc(OCC[18F])cc2n1 Show InChI InChI=1S/C16H14FN3O/c17-7-8-21-13-5-6-14-15(9-13)20-16(10-19-14)11-1-3-12(18)4-2-11/h1-6,9-10H,7-8,18H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	>242	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Kyoto University Curated by ChEMBL					Assay Description Binding affinity to beta-amyloid plaque in Alzheimer's disease patient brain cortex after 1 hr by thioflavin-S based autoradiography				ACS Med Chem Lett 4: 596-600 (2013) Article DOI: 10.1021/ml4000707 BindingDB Entry DOI: 10.7270/Q2RX9G0Z
					More data for this Ligand-Target Pair
Amyloid-beta precursor protein (Homo sapiens (Human))	BDBM50492520 (CHEMBL2407624) Show SMILES Nc1ccc(cc1)-c1cnc2cc(OCCF)ccc2n1 Show InChI InChI=1S/C16H14FN3O/c17-7-8-21-13-5-6-14-15(9-13)19-10-16(20-14)11-1-3-12(18)4-2-11/h1-6,9-10H,7-8,18H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	242	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Kyoto University Curated by ChEMBL					Assay Description Displacement of [125I]IMPY from amyloid beta (1 to 42) (unknown origin) after 3 hrs by gamma counting				ACS Med Chem Lett 4: 596-600 (2013) Article DOI: 10.1021/ml4000707 BindingDB Entry DOI: 10.7270/Q2RX9G0Z
					More data for this Ligand-Target Pair
Amyloid-beta precursor protein (Homo sapiens (Human))	BDBM50492517 (CHEMBL2407618) Show SMILES CNc1ccc(cc1)-c1cnc2ccc(OCC[18F])cc2n1 Show InChI InChI=1S/C17H16FN3O/c1-19-13-4-2-12(3-5-13)17-11-20-15-7-6-14(22-9-8-18)10-16(15)21-17/h2-7,10-11,19H,8-9H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	>242	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Kyoto University Curated by ChEMBL					Assay Description Binding affinity to beta-amyloid plaque in Alzheimer's disease patient brain cortex after 1 hr by thioflavin-S based autoradiography				ACS Med Chem Lett 4: 596-600 (2013) Article DOI: 10.1021/ml4000707 BindingDB Entry DOI: 10.7270/Q2RX9G0Z
					More data for this Ligand-Target Pair
Amyloid-beta precursor protein (Homo sapiens (Human))	BDBM50492520 (CHEMBL2407624) Show SMILES Nc1ccc(cc1)-c1cnc2cc(OCCF)ccc2n1 Show InChI InChI=1S/C16H14FN3O/c17-7-8-21-13-5-6-14-15(9-13)19-10-16(20-14)11-1-3-12(18)4-2-11/h1-6,9-10H,7-8,18H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	>242	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Kyoto University Curated by ChEMBL					Assay Description Binding affinity to beta-amyloid plaque in Alzheimer's disease patient brain cortex after 1 hr by thioflavin-S based autoradiography				ACS Med Chem Lett 4: 596-600 (2013) Article DOI: 10.1021/ml4000707 BindingDB Entry DOI: 10.7270/Q2RX9G0Z
					More data for this Ligand-Target Pair
Microtubule-associated protein tau (Homo sapiens (Human))	BDBM50390104 (CHEMBL2069431) Show SMILES CN(C)c1ccc(C=C2C(=O)Nc3ccc(I)cc23)cc1 Show InChI InChI=1S/C17H15IN2O/c1-20(2)13-6-3-11(4-7-13)9-15-14-10-12(18)5-8-16(14)19-17(15)21/h3-10H,1-2H3,(H,19,21)	PDB KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	599	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Kyoto University Curated by ChEMBL					Assay Description Binding affinity to human Tau aggregates after 30 mins by Thioflavin-S-based fluorescence assay				Bioorg Med Chem Lett 22: 5700-3 (2012) Article DOI: 10.1016/j.bmcl.2012.06.086 BindingDB Entry DOI: 10.7270/Q2TQ62K1
					More data for this Ligand-Target Pair
Amyloid-beta precursor protein (Homo sapiens (Human))	BDBM50492524 (CHEMBL2407625) Show SMILES CNc1ccc(cc1)-c1cnc2ccc(OCCF)cc2n1 Show InChI InChI=1S/C17H16FN3O/c1-19-13-4-2-12(3-5-13)17-11-20-15-7-6-14(22-9-8-18)10-16(15)21-17/h2-7,10-11,19H,8-9H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	758	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Kyoto University Curated by ChEMBL					Assay Description Displacement of [125I]IMPY from amyloid beta (1 to 42) (unknown origin) after 3 hrs by gamma counting				ACS Med Chem Lett 4: 596-600 (2013) Article DOI: 10.1021/ml4000707 BindingDB Entry DOI: 10.7270/Q2RX9G0Z
					More data for this Ligand-Target Pair
Amyloid-beta precursor protein (Homo sapiens (Human))	BDBM50492525 (CHEMBL2407626) Show SMILES Nc1ccc(cc1)-c1cnc2ccc(OCCF)cc2n1 Show InChI InChI=1S/C16H14FN3O/c17-7-8-21-13-5-6-14-15(9-13)20-16(10-19-14)11-1-3-12(18)4-2-11/h1-6,9-10H,7-8,18H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.18E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Kyoto University Curated by ChEMBL					Assay Description Displacement of [125I]IMPY from amyloid beta (1 to 42) (unknown origin) after 3 hrs by gamma counting				ACS Med Chem Lett 4: 596-600 (2013) Article DOI: 10.1021/ml4000707 BindingDB Entry DOI: 10.7270/Q2RX9G0Z
					More data for this Ligand-Target Pair
Microtubule-associated protein tau (Homo sapiens (Human))	BDBM50390105 (CHEMBL2069430) Show SMILES CNc1ccc(C=C2C(=O)Nc3ccc(I)cc23)cc1 Show InChI InChI=1S/C16H13IN2O/c1-18-12-5-2-10(3-6-12)8-14-13-9-11(17)4-7-15(13)19-16(14)20/h2-9,18H,1H3,(H,19,20)	PDB KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.43E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Kyoto University Curated by ChEMBL					Assay Description Binding affinity to human Tau aggregates after 30 mins by Thioflavin-S-based fluorescence assay				Bioorg Med Chem Lett 22: 5700-3 (2012) Article DOI: 10.1016/j.bmcl.2012.06.086 BindingDB Entry DOI: 10.7270/Q2TQ62K1
					More data for this Ligand-Target Pair
Endothelin-1 receptor (RAT)	BDBM50112678 ((R)-2-Benzo[1,3]dioxol-5-yl-6-isopropoxy-4-(4-meth...) Show SMILES COc1ccc(cc1)C1=C([C@H](Oc2ccc(OC(C)C)cc12)c1ccc2OCOc2c1)C(O)=O |t:9| Show InChI InChI=1S/C27H24O7/c1-15(2)33-19-9-11-21-20(13-19)24(16-4-7-18(30-3)8-5-16)25(27(28)29)26(34-21)17-6-10-22-23(12-17)32-14-31-22/h4-13,15,26H,14H2,1-3H3,(H,28,29)/t26-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	0.190	n/a	n/a	n/a	n/a	n/a	n/a
Shionogi & Co., Ltd. Curated by ChEMBL					Assay Description Binding affinity for endothelin A receptor by inhibition of [125I]-ET-1 binding in rat aorta smooth muscle cells				J Med Chem 45: 2041-55 (2002) BindingDB Entry DOI: 10.7270/Q24J0DGM
					More data for this Ligand-Target Pair
Endothelin-1 receptor (RAT)	BDBM50112738 (2-Benzo[1,3]dioxol-5-yl-6-isopropoxy-4-(4-methoxy-...) Show SMILES COc1ccc(OC2=C(C(Oc3ccc(OC(C)C)cc23)c2ccc3OCOc3c2)C(O)=O)cc1 |t:7| Show InChI InChI=1S/C27H24O8/c1-15(2)33-19-9-11-21-20(13-19)26(34-18-7-5-17(30-3)6-8-18)24(27(28)29)25(35-21)16-4-10-22-23(12-16)32-14-31-22/h4-13,15,25H,14H2,1-3H3,(H,28,29)	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	0.210	n/a	n/a	n/a	n/a	n/a	n/a
Shionogi & Co., Ltd. Curated by ChEMBL					Assay Description Binding affinity for endothelin A receptor by inhibition of [125I]-ET-1 binding in rat aorta smooth muscle cells				J Med Chem 45: 2041-55 (2002) BindingDB Entry DOI: 10.7270/Q24J0DGM
					More data for this Ligand-Target Pair
Endothelin-1 receptor (RAT)	BDBM50112662 (2-Benzo[1,3]dioxol-5-yl-4-butylsulfanyl-6-isopropo...) Show SMILES CCCCSC1=C(C(Oc2ccc(OC(C)C)cc12)c1ccc2OCOc2c1)C(O)=O |t:5| Show InChI InChI=1S/C24H26O6S/c1-4-5-10-31-23-17-12-16(29-14(2)3)7-9-18(17)30-22(21(23)24(25)26)15-6-8-19-20(11-15)28-13-27-19/h6-9,11-12,14,22H,4-5,10,13H2,1-3H3,(H,25,26)	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents	PubMed	n/a	n/a	0.270	n/a	n/a	n/a	n/a	n/a	n/a
Shionogi & Co., Ltd. Curated by ChEMBL					Assay Description Binding affinity for endothelin A receptor by inhibition of [125I]-ET-1 binding in rat aorta smooth muscle cells				J Med Chem 45: 2041-55 (2002) BindingDB Entry DOI: 10.7270/Q24J0DGM
					More data for this Ligand-Target Pair
Endothelin-1 receptor (RAT)	BDBM50112694 (2-Benzo[1,3]dioxol-5-yl-6-isopropoxy-4-pentyl-2H-c...) Show SMILES CCCCCC1=C(C(Oc2ccc(OC(C)C)cc12)c1ccc2OCOc2c1)C(O)=O |t:5| Show InChI InChI=1S/C25H28O6/c1-4-5-6-7-18-19-13-17(30-15(2)3)9-11-20(19)31-24(23(18)25(26)27)16-8-10-21-22(12-16)29-14-28-21/h8-13,15,24H,4-7,14H2,1-3H3,(H,26,27)	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	0.320	n/a	n/a	n/a	n/a	n/a	n/a
Shionogi & Co., Ltd. Curated by ChEMBL					Assay Description Binding affinity for endothelin A receptor by inhibition of [125I]-ET-1 binding in rat aorta smooth muscle cells				J Med Chem 45: 2041-55 (2002) BindingDB Entry DOI: 10.7270/Q24J0DGM
					More data for this Ligand-Target Pair
Endothelin-1 receptor (RAT)	BDBM50112667 (2-Benzo[1,3]dioxol-5-yl-6-isopropoxy-4-pent-4-enyl...) Show SMILES CC(C)Oc1ccc2OC(C(C(O)=O)=C(OCCCC=C)c2c1)c1ccc2OCOc2c1 |t:13| Show InChI InChI=1S/C25H26O7/c1-4-5-6-11-28-24-18-13-17(31-15(2)3)8-10-19(18)32-23(22(24)25(26)27)16-7-9-20-21(12-16)30-14-29-20/h4,7-10,12-13,15,23H,1,5-6,11,14H2,2-3H3,(H,26,27)	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	0.330	n/a	n/a	n/a	n/a	n/a	n/a
Shionogi & Co., Ltd. Curated by ChEMBL					Assay Description Binding affinity for endothelin A receptor by inhibition of [125I]-ET-1 binding in rat aorta smooth muscle cells				J Med Chem 45: 2041-55 (2002) BindingDB Entry DOI: 10.7270/Q24J0DGM
					More data for this Ligand-Target Pair
Endothelin-1 receptor (RAT)	BDBM50112660 (2-Benzo[1,3]dioxol-5-yl-4-butoxy-6-isopropoxy-2H-c...) Show SMILES CCCCOC1=C(C(Oc2ccc(OC(C)C)cc12)c1ccc2OCOc2c1)C(O)=O |t:5| Show InChI InChI=1S/C24H26O7/c1-4-5-10-27-23-17-12-16(30-14(2)3)7-9-18(17)31-22(21(23)24(25)26)15-6-8-19-20(11-15)29-13-28-19/h6-9,11-12,14,22H,4-5,10,13H2,1-3H3,(H,25,26)	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	0.410	n/a	n/a	n/a	n/a	n/a	n/a
Shionogi & Co., Ltd. Curated by ChEMBL					Assay Description Binding affinity for endothelin A receptor by inhibition of [125I]-ET-1 binding in rat aorta smooth muscle cells				J Med Chem 45: 2041-55 (2002) BindingDB Entry DOI: 10.7270/Q24J0DGM
					More data for this Ligand-Target Pair
Endothelin-1 receptor (RAT)	BDBM50112748 ((R)-2-Benzo[1,3]dioxol-5-yl-4-butyl-6-isopropoxy-2...) Show SMILES CCCCC1=C([C@H](Oc2ccc(OC(C)C)cc12)c1ccc2OCOc2c1)C(O)=O |t:4| Show InChI InChI=1S/C24H26O6/c1-4-5-6-17-18-12-16(29-14(2)3)8-10-19(18)30-23(22(17)24(25)26)15-7-9-20-21(11-15)28-13-27-20/h7-12,14,23H,4-6,13H2,1-3H3,(H,25,26)/t23-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	0.420	n/a	n/a	n/a	n/a	n/a	n/a
Shionogi & Co., Ltd. Curated by ChEMBL					Assay Description Binding affinity for endothelin A receptor by inhibition of [125I]-ET-1 binding in rat aorta smooth muscle cells				J Med Chem 45: 2041-55 (2002) BindingDB Entry DOI: 10.7270/Q24J0DGM
					More data for this Ligand-Target Pair
Endothelin-1 receptor (Homo sapiens (Human))	BDBM50112678 ((R)-2-Benzo[1,3]dioxol-5-yl-6-isopropoxy-4-(4-meth...) Show SMILES COc1ccc(cc1)C1=C([C@H](Oc2ccc(OC(C)C)cc12)c1ccc2OCOc2c1)C(O)=O |t:9| Show InChI InChI=1S/C27H24O7/c1-15(2)33-19-9-11-21-20(13-19)24(16-4-7-18(30-3)8-5-16)25(27(28)29)26(34-21)17-6-10-22-23(12-17)32-14-31-22/h4-13,15,26H,14H2,1-3H3,(H,28,29)/t26-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	0.450	n/a	n/a	n/a	n/a	n/a	n/a
Shionogi & Co., Ltd. Curated by ChEMBL					Assay Description Binding affinity at human Endothelin A receptor				J Med Chem 45: 2041-55 (2002) BindingDB Entry DOI: 10.7270/Q24J0DGM
					More data for this Ligand-Target Pair
Endothelin-1 receptor (RAT)	BDBM50112751 (2-Benzo[1,3]dioxol-5-yl-6-isopropoxy-4-pentyloxy-2...) Show SMILES CCCCCOC1=C(C(Oc2ccc(OC(C)C)cc12)c1ccc2OCOc2c1)C(O)=O |t:6| Show InChI InChI=1S/C25H28O7/c1-4-5-6-11-28-24-18-13-17(31-15(2)3)8-10-19(18)32-23(22(24)25(26)27)16-7-9-20-21(12-16)30-14-29-20/h7-10,12-13,15,23H,4-6,11,14H2,1-3H3,(H,26,27)	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	0.480	n/a	n/a	n/a	n/a	n/a	n/a
Shionogi & Co., Ltd. Curated by ChEMBL					Assay Description Binding affinity for endothelin A receptor by inhibition of [125I]-ET-1 binding in rat aorta smooth muscle cells				J Med Chem 45: 2041-55 (2002) BindingDB Entry DOI: 10.7270/Q24J0DGM
					More data for this Ligand-Target Pair
Endothelin-1 receptor (RAT)	BDBM50112666 (2-Benzo[1,3]dioxol-5-yl-6-isopropoxy-4-(4-methoxy-...) Show SMILES COc1ccc(cc1)C1=C(C(Oc2ccc(OC(C)C)cc12)c1ccc2OCOc2c1)C(O)=O |t:9| Show InChI InChI=1S/C27H24O7/c1-15(2)33-19-9-11-21-20(13-19)24(16-4-7-18(30-3)8-5-16)25(27(28)29)26(34-21)17-6-10-22-23(12-17)32-14-31-22/h4-13,15,26H,14H2,1-3H3,(H,28,29)	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	0.510	n/a	n/a	n/a	n/a	n/a	n/a
Shionogi & Co., Ltd. Curated by ChEMBL					Assay Description Binding affinity for endothelin A receptor by inhibition of [125I]-ET-1 binding in rat aorta smooth muscle cells				J Med Chem 45: 2041-55 (2002) BindingDB Entry DOI: 10.7270/Q24J0DGM
					More data for this Ligand-Target Pair
Endothelin-1 receptor (RAT)	BDBM50112700 (2-Benzo[1,3]dioxol-5-yl-6-isopropoxy-4-(4-methoxy-...) Show SMILES COc1ccc(CC2=C(C(Oc3ccc(OC(C)C)cc23)c2ccc3OCOc3c2)C(O)=O)cc1 |t:7| Show InChI InChI=1S/C28H26O7/c1-16(2)34-20-9-11-23-21(14-20)22(12-17-4-7-19(31-3)8-5-17)26(28(29)30)27(35-23)18-6-10-24-25(13-18)33-15-32-24/h4-11,13-14,16,27H,12,15H2,1-3H3,(H,29,30)	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	0.520	n/a	n/a	n/a	n/a	n/a	n/a
Shionogi & Co., Ltd. Curated by ChEMBL					Assay Description Binding affinity for endothelin A receptor by inhibition of [125I]-ET-1 binding in rat aorta smooth muscle cells				J Med Chem 45: 2041-55 (2002) BindingDB Entry DOI: 10.7270/Q24J0DGM
					More data for this Ligand-Target Pair
Endothelin-1 receptor (RAT)	BDBM50112675 (2-Benzo[1,3]dioxol-5-yl-4-cyclopentyl-6-isopropoxy...) Show SMILES CC(C)Oc1ccc2OC(C(C(O)=O)=C(C3CCCC3)c2c1)c1ccc2OCOc2c1 |t:13| Show InChI InChI=1S/C25H26O6/c1-14(2)30-17-8-10-19-18(12-17)22(15-5-3-4-6-15)23(25(26)27)24(31-19)16-7-9-20-21(11-16)29-13-28-20/h7-12,14-15,24H,3-6,13H2,1-2H3,(H,26,27)	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	0.530	n/a	n/a	n/a	n/a	n/a	n/a
Shionogi & Co., Ltd. Curated by ChEMBL					Assay Description Binding affinity for endothelin A receptor by inhibition of [125I]-ET-1 binding in rat aorta smooth muscle cells				J Med Chem 45: 2041-55 (2002) BindingDB Entry DOI: 10.7270/Q24J0DGM
					More data for this Ligand-Target Pair
Endothelin-1 receptor (RAT)	BDBM50112725 (2-Benzo[1,3]dioxol-5-yl-4-cyclohexylmethyl-6-isopr...) Show SMILES CC(C)Oc1ccc2OC(C(C(O)=O)=C(CC3CCCCC3)c2c1)c1ccc2OCOc2c1 |t:13| Show InChI InChI=1S/C27H30O6/c1-16(2)32-19-9-11-22-20(14-19)21(12-17-6-4-3-5-7-17)25(27(28)29)26(33-22)18-8-10-23-24(13-18)31-15-30-23/h8-11,13-14,16-17,26H,3-7,12,15H2,1-2H3,(H,28,29)	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	0.580	n/a	n/a	n/a	n/a	n/a	n/a
Shionogi & Co., Ltd. Curated by ChEMBL					Assay Description Binding affinity for endothelin A receptor by inhibition of [125I]-ET-1 binding in rat aorta smooth muscle cells				J Med Chem 45: 2041-55 (2002) BindingDB Entry DOI: 10.7270/Q24J0DGM
					More data for this Ligand-Target Pair
Endothelin-1 receptor (RAT)	BDBM50112737 (2-Benzo[1,3]dioxol-5-yl-4-hexyl-6-isopropoxy-2H-ch...) Show SMILES CCCCCCC1=C(C(Oc2ccc(OC(C)C)cc12)c1ccc2OCOc2c1)C(O)=O |t:6| Show InChI InChI=1S/C26H30O6/c1-4-5-6-7-8-19-20-14-18(31-16(2)3)10-12-21(20)32-25(24(19)26(27)28)17-9-11-22-23(13-17)30-15-29-22/h9-14,16,25H,4-8,15H2,1-3H3,(H,27,28)	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	0.620	n/a	n/a	n/a	n/a	n/a	n/a
Shionogi & Co., Ltd. Curated by ChEMBL					Assay Description Binding affinity for endothelin A receptor by inhibition of [125I]-ET-1 binding in rat aorta smooth muscle cells				J Med Chem 45: 2041-55 (2002) BindingDB Entry DOI: 10.7270/Q24J0DGM
					More data for this Ligand-Target Pair
Endothelin-1 receptor (RAT)	BDBM50112732 (2-Benzo[1,3]dioxol-5-yl-6-isopropoxy-4-isopropyl-2...) Show SMILES CC(C)Oc1ccc2OC(C(C(O)=O)=C(C(C)C)c2c1)c1ccc2OCOc2c1 |t:13| Show InChI InChI=1S/C23H24O6/c1-12(2)20-16-10-15(28-13(3)4)6-8-17(16)29-22(21(20)23(24)25)14-5-7-18-19(9-14)27-11-26-18/h5-10,12-13,22H,11H2,1-4H3,(H,24,25)	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	0.630	n/a	n/a	n/a	n/a	n/a	n/a
Shionogi & Co., Ltd. Curated by ChEMBL					Assay Description Binding affinity for endothelin A receptor by inhibition of [125I]-ET-1 binding in rat aorta smooth muscle cells				J Med Chem 45: 2041-55 (2002) BindingDB Entry DOI: 10.7270/Q24J0DGM
					More data for this Ligand-Target Pair
Endothelin-1 receptor (RAT)	BDBM50112663 (2-Benzo[1,3]dioxol-5-yl-4-hexyloxy-6-isopropoxy-2H...) Show SMILES CCCCCCOC1=C(C(Oc2ccc(OC(C)C)cc12)c1ccc2OCOc2c1)C(O)=O |t:7| Show InChI InChI=1S/C26H30O7/c1-4-5-6-7-12-29-25-19-14-18(32-16(2)3)9-11-20(19)33-24(23(25)26(27)28)17-8-10-21-22(13-17)31-15-30-21/h8-11,13-14,16,24H,4-7,12,15H2,1-3H3,(H,27,28)	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	0.670	n/a	n/a	n/a	n/a	n/a	n/a
Shionogi & Co., Ltd. Curated by ChEMBL					Assay Description Binding affinity for endothelin A receptor by inhibition of [125I]-ET-1 binding in rat aorta smooth muscle cells				J Med Chem 45: 2041-55 (2002) BindingDB Entry DOI: 10.7270/Q24J0DGM
					More data for this Ligand-Target Pair
Endothelin-1 receptor (RAT)	BDBM50112691 (2-Benzo[1,3]dioxol-5-yl-4-butyl-6-isopropoxy-2H-ch...) Show SMILES CCCCC1=C(C(Oc2ccc(OC(C)C)cc12)c1ccc2OCOc2c1)C(O)=O |t:4| Show InChI InChI=1S/C24H26O6/c1-4-5-6-17-18-12-16(29-14(2)3)8-10-19(18)30-23(22(17)24(25)26)15-7-9-20-21(11-15)28-13-27-20/h7-12,14,23H,4-6,13H2,1-3H3,(H,25,26)	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	0.730	n/a	n/a	n/a	n/a	n/a	n/a
Shionogi & Co., Ltd. Curated by ChEMBL					Assay Description Binding affinity for endothelin A receptor by inhibition of [125I]-ET-1 binding in rat aorta smooth muscle cells				J Med Chem 45: 2041-55 (2002) BindingDB Entry DOI: 10.7270/Q24J0DGM
					More data for this Ligand-Target Pair
Endothelin-1 receptor (RAT)	BDBM50112682 (2-Benzo[1,3]dioxol-5-yl-4,6-diisopropoxy-2H-chrome...) Show SMILES CC(C)OC1=C(C(Oc2ccc(OC(C)C)cc12)c1ccc2OCOc2c1)C(O)=O |t:4| Show InChI InChI=1S/C23H24O7/c1-12(2)28-15-6-8-17-16(10-15)22(29-13(3)4)20(23(24)25)21(30-17)14-5-7-18-19(9-14)27-11-26-18/h5-10,12-13,21H,11H2,1-4H3,(H,24,25)	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	0.810	n/a	n/a	n/a	n/a	n/a	n/a
Shionogi & Co., Ltd. Curated by ChEMBL					Assay Description Binding affinity for endothelin A receptor by inhibition of [125I]-ET-1 binding in rat aorta smooth muscle cells				J Med Chem 45: 2041-55 (2002) BindingDB Entry DOI: 10.7270/Q24J0DGM
					More data for this Ligand-Target Pair
Endothelin-1 receptor (RAT)	BDBM50112720 (2-Benzo[1,3]dioxol-5-yl-4-(5-hydroxy-pentyloxy)-6-...) Show SMILES CC(C)Oc1ccc2OC(C(C(O)=O)=C(OCCCCCO)c2c1)c1ccc2OCOc2c1 |t:13| Show InChI InChI=1S/C25H28O8/c1-15(2)32-17-7-9-19-18(13-17)24(29-11-5-3-4-10-26)22(25(27)28)23(33-19)16-6-8-20-21(12-16)31-14-30-20/h6-9,12-13,15,23,26H,3-5,10-11,14H2,1-2H3,(H,27,28)	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	0.950	n/a	n/a	n/a	n/a	n/a	n/a
Shionogi & Co., Ltd. Curated by ChEMBL					Assay Description Binding affinity for endothelin A receptor by inhibition of [125I]-ET-1 binding in rat aorta smooth muscle cells				J Med Chem 45: 2041-55 (2002) BindingDB Entry DOI: 10.7270/Q24J0DGM
					More data for this Ligand-Target Pair
Integrase (Human immunodeficiency virus 1)	BDBM50484379 (CHEMBL1917873) Show SMILES CC(C)n1c2cccnc2c(O)c(C(=O)NCc2ccc(F)cc2)c1=O Show InChI InChI=1S/C19H18FN3O3/c1-11(2)23-14-4-3-9-21-16(14)17(24)15(19(23)26)18(25)22-10-12-5-7-13(20)8-6-12/h3-9,11,24H,10H2,1-2H3,(H,22,25)	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Research & Development Curated by ChEMBL					Assay Description Inhibition of HIV1 integrase strand transfer by biochemical assay				Bioorg Med Chem Lett 21: 6461-4 (2011) Article DOI: 10.1016/j.bmcl.2011.08.082 BindingDB Entry DOI: 10.7270/Q22Z18CH
					More data for this Ligand-Target Pair
Endothelin-1 receptor (RAT)	BDBM50112718 (2-Benzo[1,3]dioxol-5-yl-6-isopropoxy-4-(5-methyl-t...) Show SMILES CC(C)Oc1ccc2OC(C(C(O)=O)=C(c3ccc(C)s3)c2c1)c1ccc2OCOc2c1 |t:13| Show InChI InChI=1S/C25H22O6S/c1-13(2)30-16-6-8-18-17(11-16)22(21-9-4-14(3)32-21)23(25(26)27)24(31-18)15-5-7-19-20(10-15)29-12-28-19/h4-11,13,24H,12H2,1-3H3,(H,26,27)	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents	PubMed	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
Shionogi & Co., Ltd. Curated by ChEMBL					Assay Description Binding affinity for endothelin A receptor by inhibition of [125I]-ET-1 binding in rat aorta smooth muscle cells				J Med Chem 45: 2041-55 (2002) BindingDB Entry DOI: 10.7270/Q24J0DGM
					More data for this Ligand-Target Pair
Endothelin-1 receptor (RAT)	BDBM50112661 ((2S,3S,4R)-2-Benzo[1,3]dioxol-5-yl-6-isopropoxy-4-...) Show SMILES COc1ccc(cc1)[C@H]1[C@@H]([C@H](Oc2ccc(OC(C)C)cc12)c1ccc2OCOc2c1)C(O)=O Show InChI InChI=1S/C27H26O7/c1-15(2)33-19-9-11-21-20(13-19)24(16-4-7-18(30-3)8-5-16)25(27(28)29)26(34-21)17-6-10-22-23(12-17)32-14-31-22/h4-13,15,24-26H,14H2,1-3H3,(H,28,29)/t24-,25+,26-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1.30	n/a	n/a	n/a	n/a	n/a	n/a
Shionogi & Co., Ltd. Curated by ChEMBL					Assay Description Binding affinity for endothelin A receptor by inhibition of [125I]-ET-1 binding in rat aorta smooth muscle cells				J Med Chem 45: 2041-55 (2002) BindingDB Entry DOI: 10.7270/Q24J0DGM
					More data for this Ligand-Target Pair
Endothelin-1 receptor (RAT)	BDBM50112736 (2-Benzo[1,3]dioxol-5-yl-6-isopropoxy-4-propoxy-2H-...) Show SMILES CCCOC1=C(C(Oc2ccc(OC(C)C)cc12)c1ccc2OCOc2c1)C(O)=O |t:4| Show InChI InChI=1S/C23H24O7/c1-4-9-26-22-16-11-15(29-13(2)3)6-8-17(16)30-21(20(22)23(24)25)14-5-7-18-19(10-14)28-12-27-18/h5-8,10-11,13,21H,4,9,12H2,1-3H3,(H,24,25)	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1.5	n/a	n/a	n/a	n/a	n/a	n/a
Shionogi & Co., Ltd. Curated by ChEMBL					Assay Description Binding affinity for endothelin A receptor by inhibition of [125I]-ET-1 binding in rat aorta smooth muscle cells				J Med Chem 45: 2041-55 (2002) BindingDB Entry DOI: 10.7270/Q24J0DGM
					More data for this Ligand-Target Pair
Endothelin-1 receptor (RAT)	BDBM50112669 (2-Benzo[1,3]dioxol-5-yl-6-isopropoxy-4-(3-methoxy-...) Show SMILES COc1cccc(c1)C1=C(C(Oc2ccc(OC(C)C)cc12)c1ccc2OCOc2c1)C(O)=O |t:9| Show InChI InChI=1S/C27H24O7/c1-15(2)33-19-8-10-21-20(13-19)24(16-5-4-6-18(11-16)30-3)25(27(28)29)26(34-21)17-7-9-22-23(12-17)32-14-31-22/h4-13,15,26H,14H2,1-3H3,(H,28,29)	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1.60	n/a	n/a	n/a	n/a	n/a	n/a
Shionogi & Co., Ltd. Curated by ChEMBL					Assay Description Binding affinity for endothelin A receptor by inhibition of [125I]-ET-1 binding in rat aorta smooth muscle cells				J Med Chem 45: 2041-55 (2002) BindingDB Entry DOI: 10.7270/Q24J0DGM
					More data for this Ligand-Target Pair
Endothelin-1 receptor (RAT)	BDBM50112715 (CHEMBL62578 | N-[2-Benzo[1,3]dioxol-5-yl-6-isoprop...) Show SMILES COc1ccc(cc1)C1=C(C(Oc2ccc(OC(C)C)cc12)c1ccc2OCOc2c1)C(=O)NS(C)(=O)=O |t:9| Show InChI InChI=1S/C28H27NO8S/c1-16(2)36-20-10-12-22-21(14-20)25(17-5-8-19(33-3)9-6-17)26(28(30)29-38(4,31)32)27(37-22)18-7-11-23-24(13-18)35-15-34-23/h5-14,16,27H,15H2,1-4H3,(H,29,30)	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1.80	n/a	n/a	n/a	n/a	n/a	n/a
Shionogi & Co., Ltd. Curated by ChEMBL					Assay Description Binding affinity for endothelin A receptor by inhibition of [125I]-ET-1 binding in rat aorta smooth muscle cells				J Med Chem 45: 2041-55 (2002) BindingDB Entry DOI: 10.7270/Q24J0DGM
					More data for this Ligand-Target Pair
Endothelin-1 receptor (RAT)	BDBM50112727 (2-Benzo[1,3]dioxol-5-yl-6-isopropoxy-4-(3-methoxy-...) Show SMILES COCCCC1=C(C(Oc2ccc(OC(C)C)cc12)c1ccc2OCOc2c1)C(O)=O |t:5| Show InChI InChI=1S/C24H26O7/c1-14(2)30-16-7-9-19-18(12-16)17(5-4-10-27-3)22(24(25)26)23(31-19)15-6-8-20-21(11-15)29-13-28-20/h6-9,11-12,14,23H,4-5,10,13H2,1-3H3,(H,25,26)	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1.80	n/a	n/a	n/a	n/a	n/a	n/a
Shionogi & Co., Ltd. Curated by ChEMBL					Assay Description Binding affinity for endothelin A receptor by inhibition of [125I]-ET-1 binding in rat aorta smooth muscle cells				J Med Chem 45: 2041-55 (2002) BindingDB Entry DOI: 10.7270/Q24J0DGM
					More data for this Ligand-Target Pair
Endothelin-1 receptor (RAT)	BDBM50112745 (2-Benzo[1,3]dioxol-5-yl-6-isopropoxy-4-(3-methyl-b...) Show SMILES CC(C)CCC1=C(C(Oc2ccc(OC(C)C)cc12)c1ccc2OCOc2c1)C(O)=O |t:5| Show InChI InChI=1S/C25H28O6/c1-14(2)5-8-18-19-12-17(30-15(3)4)7-10-20(19)31-24(23(18)25(26)27)16-6-9-21-22(11-16)29-13-28-21/h6-7,9-12,14-15,24H,5,8,13H2,1-4H3,(H,26,27)	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1.90	n/a	n/a	n/a	n/a	n/a	n/a
Shionogi & Co., Ltd. Curated by ChEMBL					Assay Description Binding affinity for endothelin A receptor by inhibition of [125I]-ET-1 binding in rat aorta smooth muscle cells				J Med Chem 45: 2041-55 (2002) BindingDB Entry DOI: 10.7270/Q24J0DGM
					More data for this Ligand-Target Pair
Endothelin-1 receptor (RAT)	BDBM50112698 (2-Benzo[1,3]dioxol-5-yl-4-butoxy-6-propoxy-2H-chro...) Show SMILES CCCCOC1=C(C(Oc2ccc(OCCC)cc12)c1ccc2OCOc2c1)C(O)=O |t:5| Show InChI InChI=1S/C24H26O7/c1-3-5-11-28-23-17-13-16(27-10-4-2)7-9-18(17)31-22(21(23)24(25)26)15-6-8-19-20(12-15)30-14-29-19/h6-9,12-13,22H,3-5,10-11,14H2,1-2H3,(H,25,26)	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
Shionogi & Co., Ltd. Curated by ChEMBL					Assay Description Binding affinity for endothelin A receptor by inhibition of [125I]-ET-1 binding in rat aorta smooth muscle cells				J Med Chem 45: 2041-55 (2002) BindingDB Entry DOI: 10.7270/Q24J0DGM
					More data for this Ligand-Target Pair
Endothelin-1 receptor (RAT)	BDBM50112685 (2-Benzo[1,3]dioxol-5-yl-4-ethoxy-6-isopropoxy-2H-c...) Show SMILES CCOC1=C(C(Oc2ccc(OC(C)C)cc12)c1ccc2OCOc2c1)C(O)=O |t:3| Show InChI InChI=1S/C22H22O7/c1-4-25-21-15-10-14(28-12(2)3)6-8-16(15)29-20(19(21)22(23)24)13-5-7-17-18(9-13)27-11-26-17/h5-10,12,20H,4,11H2,1-3H3,(H,23,24)	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	2.20	n/a	n/a	n/a	n/a	n/a	n/a
Shionogi & Co., Ltd. Curated by ChEMBL					Assay Description Binding affinity for endothelin A receptor by inhibition of [125I]-ET-1 binding in rat aorta smooth muscle cells				J Med Chem 45: 2041-55 (2002) BindingDB Entry DOI: 10.7270/Q24J0DGM
					More data for this Ligand-Target Pair
Endothelin-1 receptor (RAT)	BDBM50112696 (2-Benzo[1,3]dioxol-5-yl-4-(4-hydroxy-butyl)-6-isop...) Show SMILES CC(C)Oc1ccc2OC(C(C(O)=O)=C(CCCCO)c2c1)c1ccc2OCOc2c1 |t:13| Show InChI InChI=1S/C24H26O7/c1-14(2)30-16-7-9-19-18(12-16)17(5-3-4-10-25)22(24(26)27)23(31-19)15-6-8-20-21(11-15)29-13-28-20/h6-9,11-12,14,23,25H,3-5,10,13H2,1-2H3,(H,26,27)	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	2.30	n/a	n/a	n/a	n/a	n/a	n/a
Shionogi & Co., Ltd. Curated by ChEMBL					Assay Description Binding affinity for endothelin A receptor by inhibition of [125I]-ET-1 binding in rat aorta smooth muscle cells				J Med Chem 45: 2041-55 (2002) BindingDB Entry DOI: 10.7270/Q24J0DGM
					More data for this Ligand-Target Pair

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