Compile Data Set for Download or QSAR

Found 501 hits with Last Name = 'andersson' and Initial = 'm'   

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
5-hydroxytryptamine receptor 2A (Homo sapiens (Human))	BDBM50232153 ((1-(4-fluorophenethyl)piperidin-4-yl)(2,3-dimethox...) Show SMILES COc1cccc(C(O)C2CCN(CCc3ccc(F)cc3)CC2)c1OC Show InChI InChI=1S/C22H28FNO3/c1-26-20-5-3-4-19(22(20)27-2)21(25)17-11-14-24(15-12-17)13-10-16-6-8-18(23)9-7-16/h3-9,17,21,25H,10-15H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.0300	-55.8	n/a	n/a	n/a	n/a	n/a	n/a	4
ACADIA Pharmaceuticals Inc.					Assay Description For the membrane binding, NIH-3T3 cells were grown to 70% confluence in 15-cm2 dishes and transfected with 10 ug of receptor plasmid DNA using Polyfe...				J Pharmacol Exp Ther 317: 910-8 (2006) Article DOI: 10.1124/jpet.105.097006 BindingDB Entry DOI: 10.7270/Q269728N
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2A (Homo sapiens (Human))	BDBM139371 (eplivanserin) Show SMILES [#6]-[#7](-[#6])-[#6]-[#6]-[#8]-[#7]\[#6](=[#6]\[#6]=[#6]-1\[#6]=[#6]-[#6](=O)-[#6]=[#6]-1)-c1ccccc1F |c:11,15| Show InChI InChI=1S/C19H21FN2O2/c1-22(2)13-14-24-21-19(17-5-3-4-6-18(17)20)12-9-15-7-10-16(23)11-8-15/h3-12,21H,13-14H2,1-2H3/b19-12+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	0.0460	-54.8	n/a	n/a	n/a	n/a	n/a	n/a	4
ACADIA Pharmaceuticals Inc.					Assay Description For the membrane binding, NIH-3T3 cells were grown to 70% confluence in 15-cm2 dishes and transfected with 10 ug of receptor plasmid DNA using Polyfe...				J Pharmacol Exp Ther 317: 910-8 (2006) Article DOI: 10.1124/jpet.105.097006 BindingDB Entry DOI: 10.7270/Q269728N
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2A (Homo sapiens (Human))	BDBM50001775 ((ritanserin)6-(2-{4-[Bis-(4-fluoro-phenyl)-methyle...) Show SMILES [#6]-c1nc2sccn2c(=O)c1-[#6]-[#6]-[#7]-1-[#6]-[#6]\[#6](-[#6]-[#6]-1)=[#6](\c1ccc(F)cc1)-c1ccc(F)cc1 Show InChI InChI=1S/C27H25F2N3OS/c1-18-24(26(33)32-16-17-34-27(32)30-18)12-15-31-13-10-21(11-14-31)25(19-2-6-22(28)7-3-19)20-4-8-23(29)9-5-20/h2-9,16-17H,10-15H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	Article PubMed	0.0830	-53.5	n/a	n/a	n/a	n/a	n/a	n/a	4
ACADIA Pharmaceuticals Inc.					Assay Description For the membrane binding, NIH-3T3 cells were grown to 70% confluence in 15-cm2 dishes and transfected with 10 ug of receptor plasmid DNA using Polyfe...				J Pharmacol Exp Ther 317: 910-8 (2006) Article DOI: 10.1124/jpet.105.097006 BindingDB Entry DOI: 10.7270/Q269728N
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2C (Homo sapiens (Human))	BDBM50001775 ((ritanserin)6-(2-{4-[Bis-(4-fluoro-phenyl)-methyle...) Show SMILES [#6]-c1nc2sccn2c(=O)c1-[#6]-[#6]-[#7]-1-[#6]-[#6]\[#6](-[#6]-[#6]-1)=[#6](\c1ccc(F)cc1)-c1ccc(F)cc1 Show InChI InChI=1S/C27H25F2N3OS/c1-18-24(26(33)32-16-17-34-27(32)30-18)12-15-31-13-10-21(11-14-31)25(19-2-6-22(28)7-3-19)20-4-8-23(29)9-5-20/h2-9,16-17H,10-15H2,1H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	Article PubMed	0.440	-49.6	n/a	n/a	n/a	n/a	n/a	n/a	4
ACADIA Pharmaceuticals Inc.					Assay Description For the membrane binding, NIH-3T3 cells were grown to 70% confluence in 15-cm2 dishes and transfected with 10 ug of receptor plasmid DNA using Polyfe...				J Pharmacol Exp Ther 317: 910-8 (2006) Article DOI: 10.1124/jpet.105.097006 BindingDB Entry DOI: 10.7270/Q269728N
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2A (Homo sapiens (Human))	BDBM139370 (ACP-103 | Nuplazid | Pimavanserin | Pimavanserin h...) Show SMILES CC(C)COc1ccc(CNC(=O)N(Cc2ccc(F)cc2)C2CCN(C)CC2)cc1 Show InChI InChI=1S/C25H34FN3O2/c1-19(2)18-31-24-10-6-20(7-11-24)16-27-25(30)29(23-12-14-28(3)15-13-23)17-21-4-8-22(26)9-5-21/h4-11,19,23H,12-18H2,1-3H3,(H,27,30)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE PC cid PC sid UniChem	Article PubMed	0.5	-49.3	n/a	n/a	n/a	n/a	n/a	n/a	4
ACADIA Pharmaceuticals Inc.					Assay Description For the membrane binding, NIH-3T3 cells were grown to 70% confluence in 15-cm2 dishes and transfected with 10 ug of receptor plasmid DNA using Polyfe...				J Pharmacol Exp Ther 317: 910-8 (2006) Article DOI: 10.1124/jpet.105.097006 BindingDB Entry DOI: 10.7270/Q269728N
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2A (Homo sapiens (Human))	BDBM22869 (6-chloro-10-(4-methylpiperazin-1-yl)-2,9-diazatric...) Show SMILES CN1CCN(CC1)C1=c2ccccc2=Nc2ccc(Cl)cc2N1 |c:8,15| Show InChI InChI=1S/C18H19ClN4/c1-22-8-10-23(11-9-22)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,21H,8-11H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Patents Similars	Article PubMed	0.550	-49.1	n/a	n/a	n/a	n/a	n/a	n/a	4
ACADIA Pharmaceuticals Inc.					Assay Description For the membrane binding, NIH-3T3 cells were grown to 70% confluence in 15-cm2 dishes and transfected with 10 ug of receptor plasmid DNA using Polyfe...				J Pharmacol Exp Ther 317: 910-8 (2006) Article DOI: 10.1124/jpet.105.097006 BindingDB Entry DOI: 10.7270/Q269728N
					More data for this Ligand-Target Pair
D(2) dopamine receptor (Homo sapiens (Human))	BDBM21398 (4-[4-(4-Chloro-phenyl)-4-hydroxy-piperidin-1-yl]-1...) Show SMILES OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1 Show InChI InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	DrugBank Article PubMed	0.700	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
ACADIA Pharmaceuticals, Inc., Curated by PDSP Ki Database									J Pharmacol Exp Ther 310: 943-51 (2004) Article DOI: 10.1124/jpet.104.066688 BindingDB Entry DOI: 10.7270/Q28S4NH4
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2A (Homo sapiens (Human))	BDBM22869 (6-chloro-10-(4-methylpiperazin-1-yl)-2,9-diazatric...) Show SMILES CN1CCN(CC1)C1=c2ccccc2=Nc2ccc(Cl)cc2N1 |c:8,15| Show InChI InChI=1S/C18H19ClN4/c1-22-8-10-23(11-9-22)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,21H,8-11H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Patents Similars	Article PubMed	1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
ACADIA Pharmaceuticals, Inc., Curated by PDSP Ki Database									J Pharmacol Exp Ther 310: 943-51 (2004) Article DOI: 10.1124/jpet.104.066688 BindingDB Entry DOI: 10.7270/Q28S4NH4
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2C (Homo sapiens (Human))	BDBM139371 (eplivanserin) Show SMILES [#6]-[#7](-[#6])-[#6]-[#6]-[#8]-[#7]\[#6](=[#6]\[#6]=[#6]-1\[#6]=[#6]-[#6](=O)-[#6]=[#6]-1)-c1ccccc1F |c:11,15| Show InChI InChI=1S/C19H21FN2O2/c1-22(2)13-14-24-21-19(17-5-3-4-6-18(17)20)12-9-15-7-10-16(23)11-8-15/h3-12,21H,13-14H2,1-2H3/b19-12+	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	1.30	-47.1	n/a	n/a	n/a	n/a	n/a	n/a	4
ACADIA Pharmaceuticals Inc.					Assay Description For the membrane binding, NIH-3T3 cells were grown to 70% confluence in 15-cm2 dishes and transfected with 10 ug of receptor plasmid DNA using Polyfe...				J Pharmacol Exp Ther 317: 910-8 (2006) Article DOI: 10.1124/jpet.105.097006 BindingDB Entry DOI: 10.7270/Q269728N
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2C (Homo sapiens (Human))	BDBM22869 (6-chloro-10-(4-methylpiperazin-1-yl)-2,9-diazatric...) Show SMILES CN1CCN(CC1)C1=c2ccccc2=Nc2ccc(Cl)cc2N1 |c:8,15| Show InChI InChI=1S/C18H19ClN4/c1-22-8-10-23(11-9-22)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,21H,8-11H2,1H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Patents Similars	Article PubMed	1.30	-47.1	n/a	n/a	n/a	n/a	n/a	n/a	4
ACADIA Pharmaceuticals Inc.					Assay Description For the membrane binding, NIH-3T3 cells were grown to 70% confluence in 15-cm2 dishes and transfected with 10 ug of receptor plasmid DNA using Polyfe...				J Pharmacol Exp Ther 317: 910-8 (2006) Article DOI: 10.1124/jpet.105.097006 BindingDB Entry DOI: 10.7270/Q269728N
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2C (Homo sapiens (Human))	BDBM139370 (ACP-103 | Nuplazid | Pimavanserin | Pimavanserin h...) Show SMILES CC(C)COc1ccc(CNC(=O)N(Cc2ccc(F)cc2)C2CCN(C)CC2)cc1 Show InChI InChI=1S/C25H34FN3O2/c1-19(2)18-31-24-10-6-20(7-11-24)16-27-25(30)29(23-12-14-28(3)15-13-23)17-21-4-8-22(26)9-5-21/h4-11,19,23H,12-18H2,1-3H3,(H,27,30)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE PC cid PC sid UniChem	Article PubMed	1.60	-46.7	n/a	n/a	n/a	n/a	n/a	n/a	4
ACADIA Pharmaceuticals Inc.					Assay Description For the membrane binding, NIH-3T3 cells were grown to 70% confluence in 15-cm2 dishes and transfected with 10 ug of receptor plasmid DNA using Polyfe...				J Pharmacol Exp Ther 317: 910-8 (2006) Article DOI: 10.1124/jpet.105.097006 BindingDB Entry DOI: 10.7270/Q269728N
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2C (Homo sapiens (Human))	BDBM22869 (6-chloro-10-(4-methylpiperazin-1-yl)-2,9-diazatric...) Show SMILES CN1CCN(CC1)C1=c2ccccc2=Nc2ccc(Cl)cc2N1 |c:8,15| Show InChI InChI=1S/C18H19ClN4/c1-22-8-10-23(11-9-22)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,21H,8-11H2,1H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Patents Similars	Article PubMed	1.80	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
ACADIA Pharmaceuticals, Inc., Curated by PDSP Ki Database									J Pharmacol Exp Ther 310: 943-51 (2004) Article DOI: 10.1124/jpet.104.066688 BindingDB Entry DOI: 10.7270/Q28S4NH4
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2C (Homo sapiens (Human))	BDBM86496 (AC-90179 | N-(4-Methylbenzyl)-N-(1-methyl-4-piperi...) Show SMILES COc1ccc(CC(=O)N(Cc2ccc(C)cc2)C2CCN(C)CC2)cc1 Show InChI InChI=1S/C23H30N2O2/c1-18-4-6-20(7-5-18)17-25(21-12-14-24(2)15-13-21)23(26)16-19-8-10-22(27-3)11-9-19/h4-11,21H,12-17H2,1-3H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Similars	Article PubMed	2.90	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
ACADIA Pharmaceuticals, Inc., Curated by PDSP Ki Database									J Pharmacol Exp Ther 310: 943-51 (2004) Article DOI: 10.1124/jpet.104.066688 BindingDB Entry DOI: 10.7270/Q28S4NH4
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2C (Homo sapiens (Human))	BDBM50232153 ((1-(4-fluorophenethyl)piperidin-4-yl)(2,3-dimethox...) Show SMILES COc1cccc(C(O)C2CCN(CCc3ccc(F)cc3)CC2)c1OC Show InChI InChI=1S/C22H28FNO3/c1-26-20-5-3-4-19(22(20)27-2)21(25)17-11-14-24(15-12-17)13-10-16-6-8-18(23)9-7-16/h3-9,17,21,25H,10-15H2,1-2H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	3.80	-44.7	n/a	n/a	n/a	n/a	n/a	n/a	4
ACADIA Pharmaceuticals Inc.					Assay Description For the membrane binding, NIH-3T3 cells were grown to 70% confluence in 15-cm2 dishes and transfected with 10 ug of receptor plasmid DNA using Polyfe...				J Pharmacol Exp Ther 317: 910-8 (2006) Article DOI: 10.1124/jpet.105.097006 BindingDB Entry DOI: 10.7270/Q269728N
					More data for this Ligand-Target Pair
Histamine H4 receptor (Homo sapiens (Human))	BDBM50315314 (8-chloro-4-(4-methylpiperazin-1-yl)benzofuro[3,2-d...) Show SMILES CN1CCN(CC1)c1ncnc2c3cc(Cl)ccc3oc12 Show InChI InChI=1S/C15H15ClN4O/c1-19-4-6-20(7-5-19)15-14-13(17-9-18-15)11-8-10(16)2-3-12(11)21-14/h2-3,8-9H,4-7H2,1H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	19	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Argenta Discovery Ltd. Curated by ChEMBL					Assay Description Displacement of [3H]histamine human recombinant histamine H4 receptor				Bioorg Med Chem Lett 20: 2516-9 (2010) Article DOI: 10.1016/j.bmcl.2010.02.097 BindingDB Entry DOI: 10.7270/Q2CN74V3
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2A (Homo sapiens (Human))	BDBM50093777 (CHEMBL81377 | N-Cyclooctyl-N-{1-[3-(4-fluoro-pheno...) Show SMILES CCC(=O)N(C1CCN(CCCOc2ccc(F)cc2)CC1)C1CCCCCCC1 Show InChI InChI=1S/C25H39FN2O2/c1-2-25(29)28(22-9-6-4-3-5-7-10-22)23-15-18-27(19-16-23)17-8-20-30-24-13-11-21(26)12-14-24/h11-14,22-23H,2-10,15-20H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
ACADIA Pharmaceuticals A/S Curated by ChEMBL					Assay Description Compound was evaluated for its binding against 5-hydroxytryptamine 2A receptor				Bioorg Med Chem Lett 10: 2435-9 (2001) BindingDB Entry DOI: 10.7270/Q2V69HTT
					More data for this Ligand-Target Pair
Histamine H4 receptor (Homo sapiens (Human))	BDBM22914 (CHEMBL260374 | N-cyclohexyl-4-(1H-imidazol-5-yl)pi...) Show SMILES S=C(NC1CCCCC1)N1CCC(CC1)c1cnc[nH]1 Show InChI InChI=1S/C15H24N4S/c20-15(18-13-4-2-1-3-5-13)19-8-6-12(7-9-19)14-10-16-11-17-14/h10-13H,1-9H2,(H,16,17)(H,18,20)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	27	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Argenta Discovery Ltd. Curated by ChEMBL					Assay Description Displacement of [3H]histamine human recombinant histamine H4 receptor				Bioorg Med Chem Lett 20: 2516-9 (2010) Article DOI: 10.1016/j.bmcl.2010.02.097 BindingDB Entry DOI: 10.7270/Q2CN74V3
					More data for this Ligand-Target Pair
Histamine H4 receptor (Homo sapiens (Human))	BDBM22566 (5-chloro-2-[(4-methylpiperazin-1-yl)carbonyl]-1H-i...) Show SMILES CN1CCN(CC1)C(=O)c1cc2cc(Cl)ccc2[nH]1 Show InChI InChI=1S/C14H16ClN3O/c1-17-4-6-18(7-5-17)14(19)13-9-10-8-11(15)2-3-12(10)16-13/h2-3,8-9,16H,4-7H2,1H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	38	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Argenta Discovery Ltd. Curated by ChEMBL					Assay Description Displacement of [3H]histamine human recombinant histamine H4 receptor				Bioorg Med Chem Lett 20: 2516-9 (2010) Article DOI: 10.1016/j.bmcl.2010.02.097 BindingDB Entry DOI: 10.7270/Q2CN74V3
					More data for this Ligand-Target Pair
D(2) dopamine receptor (Homo sapiens (Human))	BDBM22869 (6-chloro-10-(4-methylpiperazin-1-yl)-2,9-diazatric...) Show SMILES CN1CCN(CC1)C1=c2ccccc2=Nc2ccc(Cl)cc2N1 |c:8,15| Show InChI InChI=1S/C18H19ClN4/c1-22-8-10-23(11-9-22)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,21H,8-11H2,1H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Patents Similars	Article PubMed	49.9	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
ACADIA Pharmaceuticals, Inc., Curated by PDSP Ki Database									J Pharmacol Exp Ther 310: 943-51 (2004) Article DOI: 10.1124/jpet.104.066688 BindingDB Entry DOI: 10.7270/Q28S4NH4
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2A (Homo sapiens (Human))	BDBM21398 (4-[4-(4-Chloro-phenyl)-4-hydroxy-piperidin-1-yl]-1...) Show SMILES OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1 Show InChI InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	Article PubMed	70.2	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
ACADIA Pharmaceuticals, Inc., Curated by PDSP Ki Database									J Pharmacol Exp Ther 310: 943-51 (2004) Article DOI: 10.1124/jpet.104.066688 BindingDB Entry DOI: 10.7270/Q28S4NH4
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2A (Homo sapiens (Human))	BDBM50001775 ((ritanserin)6-(2-{4-[Bis-(4-fluoro-phenyl)-methyle...) Show SMILES [#6]-c1nc2sccn2c(=O)c1-[#6]-[#6]-[#7]-1-[#6]-[#6]\[#6](-[#6]-[#6]-1)=[#6](\c1ccc(F)cc1)-c1ccc(F)cc1 Show InChI InChI=1S/C27H25F2N3OS/c1-18-24(26(33)32-16-17-34-27(32)30-18)12-15-31-13-10-21(11-14-31)25(19-2-6-22(28)7-3-19)20-4-8-23(29)9-5-20/h2-9,16-17H,10-15H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	0.0690	n/a	n/a	n/a	n/a	n/a	n/a
ACADIA Pharmaceuticals Inc.					Assay Description R-SAT assays were performed as described previously (Weiner et al., 2001), with the following modifications. In brief, NIH-3T3 cells were grown to 80...				J Pharmacol Exp Ther 317: 910-8 (2006) Article DOI: 10.1124/jpet.105.097006 BindingDB Entry DOI: 10.7270/Q269728N
					More data for this Ligand-Target Pair
Oxidized purine nucleoside triphosphate hydrolase (Homo sapiens (Human))	BDBM50255598 (CHEMBL4064004) Show SMILES CCNC(=O)c1cc2c(ccnc2[nH]1)N1CCCC1c1cccnc1 Show InChI InChI=1S/C19H21N5O/c1-2-21-19(25)15-11-14-17(7-9-22-18(14)23-15)24-10-4-6-16(24)13-5-3-8-20-12-13/h3,5,7-9,11-12,16H,2,4,6,10H2,1H3,(H,21,25)(H,22,23)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	<0.100	n/a	n/a	n/a	n/a	n/a	n/a
Sprint Bioscience AB, Novum , 14157 Huddinge , Sweden. Curated by ChEMBL					Assay Description Binding affinity to recombinant human full length N-terminal His tagged-MTH1 expressed in Escherichia coli at 3 mM by isothermal titration calorimetr...				J Med Chem 61: 2533-2551 (2018) Article DOI: 10.1021/acs.jmedchem.7b01884 BindingDB Entry DOI: 10.7270/Q25D8V9Q
					More data for this Ligand-Target Pair
Oxidized purine nucleoside triphosphate hydrolase (Homo sapiens (Human))	BDBM50255603 (CHEMBL4083992) Show SMILES O=C(NC1COC1)c1cc2c(ccnc2[nH]1)N1CCCC1c1cccnc1 Show InChI InChI=1S/C20H21N5O2/c26-20(23-14-11-27-12-14)16-9-15-18(5-7-22-19(15)24-16)25-8-2-4-17(25)13-3-1-6-21-10-13/h1,3,5-7,9-10,14,17H,2,4,8,11-12H2,(H,22,24)(H,23,26)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.100	n/a	n/a	n/a	n/a	n/a	n/a
Sprint Bioscience AB, Novum , 14157 Huddinge , Sweden. Curated by ChEMBL					Assay Description Binding affinity to recombinant human full length N-terminal His tagged-MTH1 expressed in Escherichia coli at 3 mM by isothermal titration calorimetr...				J Med Chem 61: 2533-2551 (2018) Article DOI: 10.1021/acs.jmedchem.7b01884 BindingDB Entry DOI: 10.7270/Q25D8V9Q
					More data for this Ligand-Target Pair
Oxidized purine nucleoside triphosphate hydrolase (Homo sapiens (Human))	BDBM50255621 (CHEMBL4070624) Show SMILES CCNC(=O)c1cc2c(ccnc2[nH]1)N1CCOCC1C1CC1 Show InChI InChI=1S/C17H22N4O2/c1-2-18-17(22)13-9-12-14(5-6-19-16(12)20-13)21-7-8-23-10-15(21)11-3-4-11/h5-6,9,11,15H,2-4,7-8,10H2,1H3,(H,18,22)(H,19,20)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.100	n/a	n/a	n/a	n/a	n/a	n/a
Sprint Bioscience AB, Novum , 14157 Huddinge , Sweden. Curated by ChEMBL					Assay Description Binding affinity to recombinant human full length N-terminal His tagged-MTH1 expressed in Escherichia coli at 3 mM by isothermal titration calorimetr...				J Med Chem 61: 2533-2551 (2018) Article DOI: 10.1021/acs.jmedchem.7b01884 BindingDB Entry DOI: 10.7270/Q25D8V9Q
					More data for this Ligand-Target Pair
Oxidized purine nucleoside triphosphate hydrolase (Homo sapiens (Human))	BDBM50255622 (CHEMBL4067896) Show SMILES CCNC(=O)c1cc2c(ccnc2[nH]1)N1CCCC1C(C)(C)OC Show InChI InChI=1S/C18H26N4O2/c1-5-19-17(23)13-11-12-14(8-9-20-16(12)21-13)22-10-6-7-15(22)18(2,3)24-4/h8-9,11,15H,5-7,10H2,1-4H3,(H,19,23)(H,20,21)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	<0.100	n/a	n/a	n/a	n/a	n/a	n/a
Sprint Bioscience AB, Novum , 14157 Huddinge , Sweden. Curated by ChEMBL					Assay Description Binding affinity to recombinant human full length N-terminal His tagged-MTH1 expressed in Escherichia coli at 3 mM by isothermal titration calorimetr...				J Med Chem 61: 2533-2551 (2018) Article DOI: 10.1021/acs.jmedchem.7b01884 BindingDB Entry DOI: 10.7270/Q25D8V9Q
					More data for this Ligand-Target Pair
Oxidized purine nucleoside triphosphate hydrolase (Homo sapiens (Human))	BDBM50255581 (CHEMBL4073623) Show SMILES O=C(NC1CC1)c1cc2c(ccnc2[nH]1)N1CCCC1c1ccccn1 Show InChI InChI=1S/C20H21N5O/c26-20(23-13-6-7-13)16-12-14-17(8-10-22-19(14)24-16)25-11-3-5-18(25)15-4-1-2-9-21-15/h1-2,4,8-10,12-13,18H,3,5-7,11H2,(H,22,24)(H,23,26)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	<0.100	n/a	n/a	n/a	n/a	n/a	n/a
Sprint Bioscience AB, Novum , 14157 Huddinge , Sweden. Curated by ChEMBL					Assay Description Inhibition of human full length MTH1 using 8-Oxo-2-dGTP as substrate preincubated for 15 mins followed substrate addition measured after 1 hr by PPil...				J Med Chem 61: 2533-2551 (2018) Article DOI: 10.1021/acs.jmedchem.7b01884 BindingDB Entry DOI: 10.7270/Q25D8V9Q
					More data for this Ligand-Target Pair
Oxidized purine nucleoside triphosphate hydrolase (Homo sapiens (Human))	BDBM50255568 (CHEMBL4091768) Show SMILES CCNC(=O)c1cc2c(ccnc2[nH]1)N1CCCC1c1ccccc1 Show InChI InChI=1S/C20H22N4O/c1-2-21-20(25)16-13-15-18(10-11-22-19(15)23-16)24-12-6-9-17(24)14-7-4-3-5-8-14/h3-5,7-8,10-11,13,17H,2,6,9,12H2,1H3,(H,21,25)(H,22,23)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	<0.100	n/a	n/a	n/a	n/a	n/a	n/a
Sprint Bioscience AB, Novum , 14157 Huddinge , Sweden. Curated by ChEMBL					Assay Description Inhibition of human full length MTH1 using 8-Oxo-2-dGTP as substrate preincubated for 15 mins followed substrate addition measured after 1 hr by PPil...				J Med Chem 61: 2533-2551 (2018) Article DOI: 10.1021/acs.jmedchem.7b01884 BindingDB Entry DOI: 10.7270/Q25D8V9Q
					More data for this Ligand-Target Pair
Oxidized purine nucleoside triphosphate hydrolase (Homo sapiens (Human))	BDBM50255566 (CHEMBL4094252) Show SMILES O=C(NC1COC1)c1cc2c(ccnc2[nH]1)N1CCCC1c1ccccn1 Show InChI InChI=1S/C20H21N5O2/c26-20(23-13-11-27-12-13)16-10-14-17(6-8-22-19(14)24-16)25-9-3-5-18(25)15-4-1-2-7-21-15/h1-2,4,6-8,10,13,18H,3,5,9,11-12H2,(H,22,24)(H,23,26)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	<0.100	n/a	n/a	n/a	n/a	n/a	n/a
Sprint Bioscience AB, Novum , 14157 Huddinge , Sweden. Curated by ChEMBL					Assay Description Binding affinity to recombinant human full length N-terminal His tagged-MTH1 expressed in Escherichia coli at 3 mM by isothermal titration calorimetr...				J Med Chem 61: 2533-2551 (2018) Article DOI: 10.1021/acs.jmedchem.7b01884 BindingDB Entry DOI: 10.7270/Q25D8V9Q
					More data for this Ligand-Target Pair
Oxidized purine nucleoside triphosphate hydrolase (Homo sapiens (Human))	BDBM50255624 (CHEMBL4101983) Show SMILES CCNC(=O)c1cc2c(ccnc2[nH]1)N1CCCC1c1ccccn1 Show InChI InChI=1S/C19H21N5O/c1-2-20-19(25)15-12-13-16(8-10-22-18(13)23-15)24-11-5-7-17(24)14-6-3-4-9-21-14/h3-4,6,8-10,12,17H,2,5,7,11H2,1H3,(H,20,25)(H,22,23)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	<0.100	n/a	n/a	n/a	n/a	n/a	n/a
Sprint Bioscience AB, Novum , 14157 Huddinge , Sweden. Curated by ChEMBL					Assay Description Binding affinity to recombinant human full length N-terminal His tagged-MTH1 expressed in Escherichia coli at 3 mM by isothermal titration calorimetr...				J Med Chem 61: 2533-2551 (2018) Article DOI: 10.1021/acs.jmedchem.7b01884 BindingDB Entry DOI: 10.7270/Q25D8V9Q
					More data for this Ligand-Target Pair
Oxidized purine nucleoside triphosphate hydrolase (Homo sapiens (Human))	BDBM50255582 (CHEMBL4078783) Show SMILES CCNC(=O)c1cc2c(ccnc2[nH]1)N1CCOCC1c1ccccc1 Show InChI InChI=1S/C20H22N4O2/c1-2-21-20(25)16-12-15-17(8-9-22-19(15)23-16)24-10-11-26-13-18(24)14-6-4-3-5-7-14/h3-9,12,18H,2,10-11,13H2,1H3,(H,21,25)(H,22,23)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	<0.100	n/a	n/a	n/a	n/a	n/a	n/a
Sprint Bioscience AB, Novum , 14157 Huddinge , Sweden. Curated by ChEMBL					Assay Description Binding affinity to recombinant human full length N-terminal His tagged-MTH1 expressed in Escherichia coli at 3 mM by isothermal titration calorimetr...				J Med Chem 61: 2533-2551 (2018) Article DOI: 10.1021/acs.jmedchem.7b01884 BindingDB Entry DOI: 10.7270/Q25D8V9Q
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2A (Homo sapiens (Human))	BDBM86525 (AMI-193 | CAS_77445 | CHEMBL79834 | NSC_77445) Show SMILES Fc1ccc(OCCCN2CCC3(CC2)N(CNC3=O)c2ccccc2)cc1 Show InChI InChI=1S/C22H26FN3O2/c23-18-7-9-20(10-8-18)28-16-4-13-25-14-11-22(12-15-25)21(27)24-17-26(22)19-5-2-1-3-6-19/h1-3,5-10H,4,11-17H2,(H,24,27)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	PubMed	n/a	n/a	0.316	n/a	n/a	n/a	n/a	n/a	n/a
ACADIA Pharmaceuticals A/S Curated by ChEMBL					Assay Description Compound was evaluated for its inverse agonist activity against 5-hydroxytryptamine 2A receptor				Bioorg Med Chem Lett 10: 2435-9 (2001) BindingDB Entry DOI: 10.7270/Q2V69HTT
					More data for this Ligand-Target Pair
Oxidized purine nucleoside triphosphate hydrolase (Homo sapiens (Human))	BDBM50255583 (CHEMBL4096813) Show SMILES CCNC(=O)c1cc2c(ccnc2[nH]1)N1CCOC[C@@H]1C |r| Show InChI InChI=1S/C15H20N4O2/c1-3-16-15(20)12-8-11-13(4-5-17-14(11)18-12)19-6-7-21-9-10(19)2/h4-5,8,10H,3,6-7,9H2,1-2H3,(H,16,20)(H,17,18)/t10-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	0.800	n/a	n/a	n/a	n/a	n/a	n/a
Sprint Bioscience AB, Novum , 14157 Huddinge , Sweden. Curated by ChEMBL					Assay Description Binding affinity to recombinant human full length N-terminal His tagged-MTH1 expressed in Escherichia coli at 3 mM by isothermal titration calorimetr...				J Med Chem 61: 2533-2551 (2018) Article DOI: 10.1021/acs.jmedchem.7b01884 BindingDB Entry DOI: 10.7270/Q25D8V9Q
					More data for this Ligand-Target Pair				3D Structure (crystal)
5-hydroxytryptamine receptor 2A (Homo sapiens (Human))	BDBM139371 (eplivanserin) Show SMILES [#6]-[#7](-[#6])-[#6]-[#6]-[#8]-[#7]\[#6](=[#6]\[#6]=[#6]-1\[#6]=[#6]-[#6](=O)-[#6]=[#6]-1)-c1ccccc1F |c:11,15| Show InChI InChI=1S/C19H21FN2O2/c1-22(2)13-14-24-21-19(17-5-3-4-6-18(17)20)12-9-15-7-10-16(23)11-8-15/h3-12,21H,13-14H2,1-2H3/b19-12+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
ACADIA Pharmaceuticals Inc.					Assay Description R-SAT assays were performed as described previously (Weiner et al., 2001), with the following modifications. In brief, NIH-3T3 cells were grown to 80...				J Pharmacol Exp Ther 317: 910-8 (2006) Article DOI: 10.1124/jpet.105.097006 BindingDB Entry DOI: 10.7270/Q269728N
					More data for this Ligand-Target Pair
Phosphatidylinositol 3-kinase catalytic subunit type 3 (Homo sapiens (Human))	BDBM528011 (US11179399, Example 44_1) Show SMILES COc1cccc(c1)[C@@H]1CCCCN1c1cc(cc(=O)[nH]1)N1CCOC[C@H]1C |r| Show InChI	PDB MMDB 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
TBA					Assay Description Dilution series of compounds of the invention were prepared in DMSO at 100 times the final assay concentration (n1=n0/3 in 10 points). The compounds ...				Citation and Details BindingDB Entry DOI: 10.7270/Q2891926
					More data for this Ligand-Target Pair
Histamine H4 receptor (Homo sapiens (Human))	BDBM50315348 ((R)-8-chloro-4-(3-(methylamino)pyrrolidin-1-yl)ben...) Show SMILES CN[C@@H]1CCN(C1)c1nc(N)nc2c3cc(Cl)ccc3oc12 |r| Show InChI InChI=1S/C15H16ClN5O/c1-18-9-4-5-21(7-9)14-13-12(19-15(17)20-14)10-6-8(16)2-3-11(10)22-13/h2-3,6,9,18H,4-5,7H2,1H3,(H2,17,19,20)/t9-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
Argenta Discovery Ltd. Curated by ChEMBL					Assay Description Displacement of [3H]histamine dihydrochloride from human histamine H4 receptor after 2.5 hrs by scintillation proximity assay				Bioorg Med Chem Lett 20: 2516-9 (2010) Article DOI: 10.1016/j.bmcl.2010.02.097 BindingDB Entry DOI: 10.7270/Q2CN74V3
					More data for this Ligand-Target Pair
Oxidized purine nucleoside triphosphate hydrolase (Homo sapiens (Human))	BDBM50255623 (CHEMBL4072758) Show SMILES C1CC(N(C1)c1ccnc2[nH]ncc12)c1ccccc1 Show InChI InChI=1S/C16H16N4/c1-2-5-12(6-3-1)14-7-4-10-20(14)15-8-9-17-16-13(15)11-18-19-16/h1-3,5-6,8-9,11,14H,4,7,10H2,(H,17,18,19)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
Sprint Bioscience AB, Novum , 14157 Huddinge , Sweden. Curated by ChEMBL					Assay Description Binding affinity to recombinant human full length N-terminal His tagged-MTH1 expressed in Escherichia coli at 3 mM by isothermal titration calorimetr...				J Med Chem 61: 2533-2551 (2018) Article DOI: 10.1021/acs.jmedchem.7b01884 BindingDB Entry DOI: 10.7270/Q25D8V9Q
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2A (Homo sapiens (Human))	BDBM50232153 ((1-(4-fluorophenethyl)piperidin-4-yl)(2,3-dimethox...) Show SMILES COc1cccc(C(O)C2CCN(CCc3ccc(F)cc3)CC2)c1OC Show InChI InChI=1S/C22H28FNO3/c1-26-20-5-3-4-19(22(20)27-2)21(25)17-11-14-24(15-12-17)13-10-16-6-8-18(23)9-7-16/h3-9,17,21,25H,10-15H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	1.10	n/a	n/a	n/a	n/a	n/a	n/a
ACADIA Pharmaceuticals Inc.					Assay Description R-SAT assays were performed as described previously (Weiner et al., 2001), with the following modifications. In brief, NIH-3T3 cells were grown to 80...				J Pharmacol Exp Ther 317: 910-8 (2006) Article DOI: 10.1124/jpet.105.097006 BindingDB Entry DOI: 10.7270/Q269728N
					More data for this Ligand-Target Pair
Dihydroorotate dehydrogenase (quinone), mitochondrial (Homo sapiens (Human))	BDBM50281169 (CHEMBL4173846) Show SMILES Oc1nn2ccccc2c1C(=O)Nc1c(F)c(F)c(-c2ccccc2)c(F)c1F Show InChI InChI=1S/C20H11F4N3O2/c21-14-12(10-6-2-1-3-7-10)15(22)17(24)18(16(14)23)25-19(28)13-11-8-4-5-9-27(11)26-20(13)29/h1-9H,(H,25,28)(H,26,29)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	1.20	n/a	n/a	n/a	n/a	n/a	n/a
University of Turin Curated by ChEMBL					Assay Description Inhibition of recombinant N-terminal GST-tagged human DHODH (31 to 395 residues) expressed in Escherichia coli BL21(DE3) assessed as inhibition of DC...				J Med Chem 61: 6034-6055 (2018) Article DOI: 10.1021/acs.jmedchem.8b00373 BindingDB Entry DOI: 10.7270/Q24X5BBP
					More data for this Ligand-Target Pair				3D Structure (crystal)
Kappa-type opioid receptor (Homo sapiens (Human))	BDBM50108452 (3-(5-Chloro-2-methoxy-phenyl)-1-(1-phenyl-2-pyrrol...) Show SMILES COc1ccc(Cl)cc1-c1cccn(C(CN2CCCC2)c2ccccc2)c1=O Show InChI InChI=1S/C24H25ClN2O2/c1-29-23-12-11-19(25)16-21(23)20-10-7-15-27(24(20)28)22(17-26-13-5-6-14-26)18-8-3-2-4-9-18/h2-4,7-12,15-16,22H,5-6,13-14,17H2,1H3	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia 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
AstraZeneca R&D Mölndal Curated by ChEMBL					Assay Description Binding affinity towards kappa opioid receptor by the displacement of [125I]-(D-Pro10)-Dynorphin A				Bioorg Med Chem Lett 12: 197-200 (2001) BindingDB Entry DOI: 10.7270/Q28051XH
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Homo sapiens (Human))	BDBM15339 (6-fluoro-2-[4-(2-fluorophenyl)phenyl]-3-methyl-qui...) Show SMILES Cc1c(nc2ccc(F)cc2c1C(O)=O)-c1ccc(cc1)-c1ccccc1F Show InChI InChI=1S/C23H15F2NO2/c1-13-21(23(27)28)18-12-16(24)10-11-20(18)26-22(13)15-8-6-14(7-9-15)17-4-2-3-5-19(17)25/h2-12H,1H3,(H,27,28)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	1.80	n/a	n/a	n/a	n/a	n/a	n/a
University of Torino Curated by ChEMBL					Assay Description Inhibition of recombinant human N-terminal truncated GST-tagged DHFR (31 to 395 residues) expressed in Escherichia coli BL21(DE3) pyrD using DHO as s...				Eur J Med Chem 129: 287-302 (2017) Article DOI: 10.1016/j.ejmech.2017.02.017 BindingDB Entry DOI: 10.7270/Q2KD215F
					More data for this Ligand-Target Pair
Dihydroorotate dehydrogenase (quinone), mitochondrial (Homo sapiens (Human))	BDBM15339 (6-fluoro-2-[4-(2-fluorophenyl)phenyl]-3-methyl-qui...) Show SMILES Cc1c(nc2ccc(F)cc2c1C(O)=O)-c1ccc(cc1)-c1ccccc1F Show InChI InChI=1S/C23H15F2NO2/c1-13-21(23(27)28)18-12-16(24)10-11-20(18)26-22(13)15-8-6-14(7-9-15)17-4-2-3-5-19(17)25/h2-12H,1H3,(H,27,28)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	n/a	n/a	1.80	n/a	n/a	n/a	n/a	n/a	n/a
University of Turin Curated by ChEMBL					Assay Description Inhibition of recombinant N-terminal GST-tagged human DHODH (31 to 395 residues) expressed in Escherichia coli BL21(DE3) assessed as inhibition of DC...				J Med Chem 61: 6034-6055 (2018) Article DOI: 10.1021/acs.jmedchem.8b00373 BindingDB Entry DOI: 10.7270/Q24X5BBP
					More data for this Ligand-Target Pair				3D Structure (crystal)
5-hydroxytryptamine receptor 2A (Homo sapiens (Human))	BDBM139370 (ACP-103 | Nuplazid | Pimavanserin | Pimavanserin h...) Show SMILES CC(C)COc1ccc(CNC(=O)N(Cc2ccc(F)cc2)C2CCN(C)CC2)cc1 Show InChI InChI=1S/C25H34FN3O2/c1-19(2)18-31-24-10-6-20(7-11-24)16-27-25(30)29(23-12-14-28(3)15-13-23)17-21-4-8-22(26)9-5-21/h4-11,19,23H,12-18H2,1-3H3,(H,27,30)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.90	n/a	n/a	n/a	n/a	n/a	n/a
ACADIA Pharmaceuticals Inc.					Assay Description R-SAT assays were performed as described previously (Weiner et al., 2001), with the following modifications. In brief, NIH-3T3 cells were grown to 80...				J Pharmacol Exp Ther 317: 910-8 (2006) Article DOI: 10.1124/jpet.105.097006 BindingDB Entry DOI: 10.7270/Q269728N
					More data for this Ligand-Target Pair
Oxidized purine nucleoside triphosphate hydrolase (Homo sapiens (Human))	BDBM50255585 (CHEMBL4094381) Show SMILES C1CN(C(CO1)c1ccccc1)c1ccnc2[nH]ncc12 Show InChI InChI=1S/C16H16N4O/c1-2-4-12(5-3-1)15-11-21-9-8-20(15)14-6-7-17-16-13(14)10-18-19-16/h1-7,10,15H,8-9,11H2,(H,17,18,19)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
Sprint Bioscience AB, Novum , 14157 Huddinge , Sweden. Curated by ChEMBL					Assay Description Binding affinity to recombinant human full length N-terminal His tagged-MTH1 expressed in Escherichia coli at 3 mM by isothermal titration calorimetr...				J Med Chem 61: 2533-2551 (2018) Article DOI: 10.1021/acs.jmedchem.7b01884 BindingDB Entry DOI: 10.7270/Q25D8V9Q
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Homo sapiens (Human))	BDBM21130 (N-methyl-2-phenyl-N-[(5R,7S,8S)-7-(pyrrolidin-1-yl...) Show SMILES CN([C@H]1CC[C@@]2(CCCO2)C[C@@H]1N1CCCC1)C(=O)Cc1ccccc1 Show InChI InChI=1S/C22H32N2O2/c1-23(21(25)16-18-8-3-2-4-9-18)19-10-12-22(11-7-15-26-22)17-20(19)24-13-5-6-14-24/h2-4,8-9,19-20H,5-7,10-17H2,1H3/t19-,20-,22-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca R&D Curated by ChEMBL					Assay Description Binding affinity for 5-HT3 receptor of NG108-15 cells using [3H]-GR-65,630				Bioorg Med Chem Lett 13: 1141-5 (2003) BindingDB Entry DOI: 10.7270/Q24J0DH2
					More data for this Ligand-Target Pair
Phosphatidylinositol 3-kinase catalytic subunit type 3 (Homo sapiens (Human))	BDBM527982 (US11179399, Example 25_1) Show SMILES C[C@@H]1COCCN1c1cc([nH]c(=O)c1)N1CCCC[C@H]1C(F)(F)F |r| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Dilution series of compounds of the invention were prepared in DMSO at 100 times the final assay concentration (n1=n0/3 in 10 points). The compounds ...				Citation and Details BindingDB Entry DOI: 10.7270/Q2891926
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Homo sapiens (Human))	BDBM21130 (N-methyl-2-phenyl-N-[(5R,7S,8S)-7-(pyrrolidin-1-yl...) Show SMILES CN([C@H]1CC[C@@]2(CCCO2)C[C@@H]1N1CCCC1)C(=O)Cc1ccccc1 Show InChI InChI=1S/C22H32N2O2/c1-23(21(25)16-18-8-3-2-4-9-18)19-10-12-22(11-7-15-26-22)17-20(19)24-13-5-6-14-24/h2-4,8-9,19-20H,5-7,10-17H2,1H3/t19-,20-,22-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca R&D Mölndal Curated by ChEMBL					Assay Description Binding affinity towards Opioid receptor kappa 1 by the displacement of [125I]-(D-Pro10)-Dynorphin A				Bioorg Med Chem Lett 12: 197-200 (2001) BindingDB Entry DOI: 10.7270/Q28051XH
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Homo sapiens (Human))	BDBM50108437 (3-(3-Nitro-phenyl)-1-(1-phenyl-2-pyrrolidin-1-yl-e...) Show SMILES [O-][N+](=O)c1cccc(c1)-c1cccn(C(CN2CCCC2)c2ccccc2)c1=O Show InChI InChI=1S/C23H23N3O3/c27-23-21(19-10-6-11-20(16-19)26(28)29)12-7-15-25(23)22(17-24-13-4-5-14-24)18-8-2-1-3-9-18/h1-3,6-12,15-16,22H,4-5,13-14,17H2	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia 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
AstraZeneca R&D Mölndal Curated by ChEMBL					Assay Description Binding affinity towards kappa opioid receptor by the displacement of [125I]-(D-Pro10)-Dynorphin A				Bioorg Med Chem Lett 12: 197-200 (2001) BindingDB Entry DOI: 10.7270/Q28051XH
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Homo sapiens (Human))	BDBM50108436 (3-(3,4-Dichloro-phenyl)-1-(1-phenyl-2-pyrrolidin-1...) Show SMILES Clc1ccc(cc1Cl)-c1cccn(C(CN2CCCC2)c2ccccc2)c1=O Show InChI InChI=1S/C23H22Cl2N2O/c24-20-11-10-18(15-21(20)25)19-9-6-14-27(23(19)28)22(16-26-12-4-5-13-26)17-7-2-1-3-8-17/h1-3,6-11,14-15,22H,4-5,12-13,16H2	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia 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
AstraZeneca R&D Mölndal Curated by ChEMBL					Assay Description Binding affinity towards kappa opioid receptor by the displacement of [125I]-(D-Pro10)-Dynorphin A				Bioorg Med Chem Lett 12: 197-200 (2001) BindingDB Entry DOI: 10.7270/Q28051XH
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Homo sapiens (Human))	BDBM50125449 (3-(2,4-Dichloro-phenyl)-1-(1-phenyl-2-pyrrolidin-1...) Show SMILES Clc1ccc(c(Cl)c1)-c1cccn(C(CN2CCCC2)c2ccccc2)c1=O Show InChI InChI=1S/C23H22Cl2N2O/c24-18-10-11-19(21(25)15-18)20-9-6-14-27(23(20)28)22(16-26-12-4-5-13-26)17-7-2-1-3-8-17/h1-3,6-11,14-15,22H,4-5,12-13,16H2	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia 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
AstraZeneca R&D Curated by ChEMBL					Assay Description Inhibition of [125I]-(D-Pro10)-Dynorphin A binding to human kappa opioid receptor from membranes of HEK293 cells				Bioorg Med Chem Lett 13: 1141-5 (2003) BindingDB Entry DOI: 10.7270/Q24J0DH2
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Homo sapiens (Human))	BDBM50108450 (3-(3-Chloro-phenyl)-1-(1-phenyl-2-pyrrolidin-1-yl-...) Show SMILES Clc1cccc(c1)-c1cccn(C(CN2CCCC2)c2ccccc2)c1=O Show InChI InChI=1S/C23H23ClN2O/c24-20-11-6-10-19(16-20)21-12-7-15-26(23(21)27)22(17-25-13-4-5-14-25)18-8-2-1-3-9-18/h1-3,6-12,15-16,22H,4-5,13-14,17H2	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	2.40	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca R&D Mölndal Curated by ChEMBL					Assay Description Binding affinity towards kappa opioid receptor by the displacement of [125I]-(D-Pro10)-Dynorphin A				Bioorg Med Chem Lett 12: 197-200 (2001) BindingDB Entry DOI: 10.7270/Q28051XH
					More data for this Ligand-Target Pair

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