Compile Data Set for Download or QSAR

Found 293 hits with Last Name = 'llamas' and Initial = 'l'   

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 2C (Homo sapiens (Human))	BDBM50188136 ((3aS,8R,8aS)-6,7-dichloro-8-methyl-1,2,3,3a,8,8a-h...) Show SMILES C[C@@H]1[C@@H]2CNC[C@@H]2c2ccc(Cl)c(Cl)c12 Show InChI InChI=1S/C12H13Cl2N/c1-6-8-4-15-5-9(8)7-2-3-10(13)12(14)11(6)7/h2-3,6,8-9,15H,4-5H2,1H3/t6-,8+,9-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Athersys, Inc. Curated by ChEMBL					Assay Description Binding affinity to 5HT2C				Bioorg Med Chem Lett 16: 4130-4 (2006) Article DOI: 10.1016/j.bmcl.2006.04.070 BindingDB Entry DOI: 10.7270/Q23T9GTS
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2C (Homo sapiens (Human))	BDBM50188139 ((3aS,8R,8aS)-6-chloro-5-methoxy-8-methyl-1,2,3,3a,...) Show SMILES COc1cc2[C@H]3CNC[C@H]3[C@@H](C)c2cc1Cl Show InChI InChI=1S/C13H16ClNO/c1-7-8-3-12(14)13(16-2)4-9(8)11-6-15-5-10(7)11/h3-4,7,10-11,15H,5-6H2,1-2H3/t7-,10-,11+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	14	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Athersys, Inc. Curated by ChEMBL					Assay Description Binding affinity to 5HT2C				Bioorg Med Chem Lett 16: 4130-4 (2006) Article DOI: 10.1016/j.bmcl.2006.04.070 BindingDB Entry DOI: 10.7270/Q23T9GTS
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2C (Homo sapiens (Human))	BDBM50188140 ((3aS,8R,8aS)-6-chloro-8-methyl-1,2,3,3a,8,8a-hexah...) Show SMILES C[C@@H]1[C@@H]2CNC[C@@H]2c2cc(O)c(Cl)cc12 Show InChI InChI=1S/C12H14ClNO/c1-6-7-2-11(13)12(15)3-8(7)10-5-14-4-9(6)10/h2-3,6,9-10,14-15H,4-5H2,1H3/t6-,9-,10+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	27	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Athersys, Inc. Curated by ChEMBL					Assay Description Binding affinity to 5HT2C				Bioorg Med Chem Lett 16: 4130-4 (2006) Article DOI: 10.1016/j.bmcl.2006.04.070 BindingDB Entry DOI: 10.7270/Q23T9GTS
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2C (Homo sapiens (Human))	BDBM50188144 ((3aS,8R,8aS)-6-bromo-5-methoxy-8-methyl-1,2,3,3a,8...) Show SMILES COc1cc2[C@H]3CNC[C@H]3[C@@H](C)c2cc1Br Show InChI InChI=1S/C13H16BrNO/c1-7-8-3-12(14)13(16-2)4-9(8)11-6-15-5-10(7)11/h3-4,7,10-11,15H,5-6H2,1-2H3/t7-,10-,11+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	27	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Athersys, Inc. Curated by ChEMBL					Assay Description Binding affinity to 5HT2C				Bioorg Med Chem Lett 16: 4130-4 (2006) Article DOI: 10.1016/j.bmcl.2006.04.070 BindingDB Entry DOI: 10.7270/Q23T9GTS
					More data for this Ligand-Target Pair
3-dehydroquinate dehydratase (Mycobacterium tuberculosis)	BDBM50303445 (CHEMBL567563 | Sodium(1R,4S,5R)-1,4,5-Trihydroxy-3...) Show SMILES O[C@@H]1C[C@@](O)(C=C(OCc2cc3ccccc3s2)[C@H]1O)C([O-])=O |r,t:5| Show InChI InChI=1S/C16H16O6S/c17-11-6-16(21,15(19)20)7-12(14(11)18)22-8-10-5-9-3-1-2-4-13(9)23-10/h1-5,7,11,14,17-18,21H,6,8H2,(H,19,20)/p-1/t11-,14+,16-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	28	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universidad de Santiago de Compostela Curated by ChEMBL					Assay Description Competitive inhibition of Mycobacterium tuberculosis DHQ2				J Med Chem 54: 6063-84 (2011) Article DOI: 10.1021/jm2006063 BindingDB Entry DOI: 10.7270/Q2XS5VSG
					More data for this Ligand-Target Pair
3-dehydroquinate dehydratase (Mycobacterium tuberculosis)	BDBM50303446 (CHEMBL576247 | Sodium(1R,4S,5R)-1,4,5-Trihydroxy-3...) Show SMILES O[C@@H]1C[C@@](O)(C=C(OCc2ccc3sccc3c2)[C@H]1O)C([O-])=O |r,t:5| Show InChI InChI=1S/C16H16O6S/c17-11-6-16(21,15(19)20)7-12(14(11)18)22-8-9-1-2-13-10(5-9)3-4-23-13/h1-5,7,11,14,17-18,21H,6,8H2,(H,19,20)/p-1/t11-,14+,16-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	31	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universidad de Santiago de Compostela Curated by ChEMBL					Assay Description Competitive inhibition of Mycobacterium tuberculosis DHQ2				J Med Chem 54: 6063-84 (2011) Article DOI: 10.1021/jm2006063 BindingDB Entry DOI: 10.7270/Q2XS5VSG
					More data for this Ligand-Target Pair
3-dehydroquinate dehydratase (Mycobacterium tuberculosis)	BDBM50352031 (CHEMBL1823560) Show SMILES O[C@@H]1C[C@@](O)(C=C(OCc2cc3ccc(Cl)cc3s2)[C@H]1O)C([O-])=O |r,t:5| Show InChI InChI=1S/C16H15ClO6S/c17-9-2-1-8-3-10(24-13(8)4-9)7-23-12-6-16(22,15(20)21)5-11(18)14(12)19/h1-4,6,11,14,18-19,22H,5,7H2,(H,20,21)/p-1/t11-,14+,16-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	35	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universidad de Santiago de Compostela Curated by ChEMBL					Assay Description Competitive inhibition of Mycobacterium tuberculosis DHQ2				J Med Chem 54: 6063-84 (2011) Article DOI: 10.1021/jm2006063 BindingDB Entry DOI: 10.7270/Q2XS5VSG
					More data for this Ligand-Target Pair
3-dehydroquinate dehydratase (Mycobacterium tuberculosis)	BDBM50352032 (CHEMBL1823561) Show SMILES O[C@@H]1C[C@@](O)(C=C(OCc2ccc3ccccc3c2)[C@H]1O)C([O-])=O |r,t:5| Show InChI InChI=1S/C18H18O6/c19-14-8-18(23,17(21)22)9-15(16(14)20)24-10-11-5-6-12-3-1-2-4-13(12)7-11/h1-7,9,14,16,19-20,23H,8,10H2,(H,21,22)/p-1/t14-,16+,18-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	35	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universidad de Santiago de Compostela Curated by ChEMBL					Assay Description Competitive inhibition of Mycobacterium tuberculosis DHQ2				J Med Chem 54: 6063-84 (2011) Article DOI: 10.1021/jm2006063 BindingDB Entry DOI: 10.7270/Q2XS5VSG
					More data for this Ligand-Target Pair
3-dehydroquinate dehydratase (Mycobacterium tuberculosis)	BDBM50352030 (CHEMBL1823559) Show SMILES O[C@@H]1C[C@@](O)(C=C([C@H]1O)c1cn(nn1)-c1ccccc1)C(O)=O |r,c:5| Show InChI InChI=1S/C15H15N3O5/c19-12-7-15(23,14(21)22)6-10(13(12)20)11-8-18(17-16-11)9-4-2-1-3-5-9/h1-6,8,12-13,19-20,23H,7H2,(H,21,22)/t12-,13-,15+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	39	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universidad de Santiago de Compostela Curated by ChEMBL					Assay Description Competitive inhibition of Mycobacterium tuberculosis DHQ2				J Med Chem 54: 6063-84 (2011) Article DOI: 10.1021/jm2006063 BindingDB Entry DOI: 10.7270/Q2XS5VSG
					More data for this Ligand-Target Pair
3-dehydroquinate dehydratase (Mycobacterium tuberculosis)	BDBM50352033 (CHEMBL1823562) Show SMILES O[C@@H]1C[C@](O)(C([O-])=O)C(Cc2cc3ccccc3s2)=C(OCc2cc3ccccc3s2)[C@H]1O |r,t:20| Show InChI InChI=1S/C25H22O6S2/c26-19-12-25(30,24(28)29)18(11-16-9-14-5-1-3-7-20(14)32-16)23(22(19)27)31-13-17-10-15-6-2-4-8-21(15)33-17/h1-10,19,22,26-27,30H,11-13H2,(H,28,29)/p-1/t19-,22+,25-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universidad de Santiago de Compostela Curated by ChEMBL					Assay Description Competitive inhibition of Mycobacterium tuberculosis DHQ2				J Med Chem 54: 6063-84 (2011) Article DOI: 10.1021/jm2006063 BindingDB Entry DOI: 10.7270/Q2XS5VSG
					More data for this Ligand-Target Pair
3-dehydroquinate dehydratase (Mycobacterium tuberculosis)	BDBM50303444 (CHEMBL567564 | Sodium(1R,4S,5R)-1,4,5-Trihydroxy-3...) Show SMILES Cc1ccc2sc(COC3=C[C@](O)(C[C@@H](O)[C@@H]3O)C([O-])=O)cc2c1 |r,t:9| Show InChI InChI=1S/C17H18O6S/c1-9-2-3-14-10(4-9)5-11(24-14)8-23-13-7-17(22,16(20)21)6-12(18)15(13)19/h2-5,7,12,15,18-19,22H,6,8H2,1H3,(H,20,21)/p-1/t12-,15+,17-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	42.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universidad de Santiago de Compostela Curated by ChEMBL					Assay Description Competitive inhibition of Mycobacterium tuberculosis DHQ2				J Med Chem 54: 6063-84 (2011) Article DOI: 10.1021/jm2006063 BindingDB Entry DOI: 10.7270/Q2XS5VSG
					More data for this Ligand-Target Pair
3-dehydroquinate dehydratase (Helicobacter pylori)	BDBM50352020 (CHEMBL1823563) Show SMILES Cc1ccc2sc(COC3=C(Cc4cc5cc(C)ccc5s4)[C@](O)(C[C@@H](O)[C@@H]3O)C([O-])=O)cc2c1 |r,c:9| Show InChI InChI=1S/C27H26O6S2/c1-14-3-5-22-16(7-14)9-18(34-22)11-20-25(24(29)21(28)12-27(20,32)26(30)31)33-13-19-10-17-8-15(2)4-6-23(17)35-19/h3-10,21,24,28-29,32H,11-13H2,1-2H3,(H,30,31)/p-1/t21-,24+,27-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	50	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universidad de Santiago de Compostela Curated by ChEMBL					Assay Description Competitive inhibition of Helicobacter pylori DHQ2				J Med Chem 54: 6063-84 (2011) Article DOI: 10.1021/jm2006063 BindingDB Entry DOI: 10.7270/Q2XS5VSG
					More data for this Ligand-Target Pair
3-dehydroquinate dehydratase (Mycobacterium tuberculosis)	BDBM50170809 ((1R,4R,5R)-1,4,5-Trihydroxy-3-(3-nitro-phenyl)-cyc...) Show SMILES O[C@@H]1C[C@@](O)(C=C([C@H]1O)c1cccc(c1)[N+]([O-])=O)C(O)=O |c:5| Show InChI InChI=1S/C13H13NO7/c15-10-6-13(19,12(17)18)5-9(11(10)16)7-2-1-3-8(4-7)14(20)21/h1-5,10-11,15-16,19H,6H2,(H,17,18)/t10-,11-,13+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	54	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universidad de Santiago de Compostela Curated by ChEMBL					Assay Description Competitive inhibition of Mycobacterium tuberculosis DHQ2				J Med Chem 54: 6063-84 (2011) Article DOI: 10.1021/jm2006063 BindingDB Entry DOI: 10.7270/Q2XS5VSG
					More data for this Ligand-Target Pair
3-dehydroquinate dehydratase (Mycobacterium tuberculosis)	BDBM50352027 (CHEMBL1823571) Show SMILES O[C@@H]1C[C@](O)(C([O-])=O)C(Cc2ccc3sccc3c2)=C(OCc2cccs2)[C@H]1O |r,t:20| Show InChI InChI=1S/C21H20O6S2/c22-16-10-21(26,20(24)25)15(9-12-3-4-17-13(8-12)5-7-29-17)19(18(16)23)27-11-14-2-1-6-28-14/h1-8,16,18,22-23,26H,9-11H2,(H,24,25)/p-1/t16-,18+,21-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	59	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universidad de Santiago de Compostela Curated by ChEMBL					Assay Description Competitive inhibition of Mycobacterium tuberculosis DHQ2				J Med Chem 54: 6063-84 (2011) Article DOI: 10.1021/jm2006063 BindingDB Entry DOI: 10.7270/Q2XS5VSG
					More data for this Ligand-Target Pair
3-dehydroquinate dehydratase (Helicobacter pylori)	BDBM50352033 (CHEMBL1823562) Show SMILES O[C@@H]1C[C@](O)(C([O-])=O)C(Cc2cc3ccccc3s2)=C(OCc2cc3ccccc3s2)[C@H]1O |r,t:20| Show InChI InChI=1S/C25H22O6S2/c26-19-12-25(30,24(28)29)18(11-16-9-14-5-1-3-7-20(14)32-16)23(22(19)27)31-13-17-10-15-6-2-4-8-21(15)33-17/h1-10,19,22,26-27,30H,11-13H2,(H,28,29)/p-1/t19-,22+,25-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	97	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universidad de Santiago de Compostela Curated by ChEMBL					Assay Description Competitive inhibition of Helicobacter pylori DHQ2				J Med Chem 54: 6063-84 (2011) Article DOI: 10.1021/jm2006063 BindingDB Entry DOI: 10.7270/Q2XS5VSG
					More data for this Ligand-Target Pair
3-dehydroquinate dehydratase (Helicobacter pylori)	BDBM50352027 (CHEMBL1823571) Show SMILES O[C@@H]1C[C@](O)(C([O-])=O)C(Cc2ccc3sccc3c2)=C(OCc2cccs2)[C@H]1O |r,t:20| Show InChI InChI=1S/C21H20O6S2/c22-16-10-21(26,20(24)25)15(9-12-3-4-17-13(8-12)5-7-29-17)19(18(16)23)27-11-14-2-1-6-28-14/h1-8,16,18,22-23,26H,9-11H2,(H,24,25)/p-1/t16-,18+,21-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universidad de Santiago de Compostela Curated by ChEMBL					Assay Description Competitive inhibition of Helicobacter pylori DHQ2				J Med Chem 54: 6063-84 (2011) Article DOI: 10.1021/jm2006063 BindingDB Entry DOI: 10.7270/Q2XS5VSG
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2C (Homo sapiens (Human))	BDBM50188143 ((+/-)-(3aS,8aS)-5,6-dichloro-8-methyl-1,2,3,3a,8,8...) Show SMILES CC1[C@@H]2CNC[C@@H]2c2cc(Cl)c(Cl)cc12 Show InChI InChI=1S/C12H13Cl2N/c1-6-7-2-11(13)12(14)3-8(7)10-5-15-4-9(6)10/h2-3,6,9-10,15H,4-5H2,1H3/t6?,9-,10+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	103	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Athersys, Inc. Curated by ChEMBL					Assay Description Binding affinity to 5HT2C				Bioorg Med Chem Lett 16: 4130-4 (2006) Article DOI: 10.1016/j.bmcl.2006.04.070 BindingDB Entry DOI: 10.7270/Q23T9GTS
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2C (Homo sapiens (Human))	BDBM50188134 ((+/-)-(3aS,8aS)-6-chloro-5,8-dimethyl-1,2,3,3a,8,8...) Show SMILES CC1[C@@H]2CNC[C@@H]2c2cc(C)c(Cl)cc12 Show InChI InChI=1S/C13H16ClN/c1-7-3-10-9(4-13(7)14)8(2)11-5-15-6-12(10)11/h3-4,8,11-12,15H,5-6H2,1-2H3/t8?,11-,12+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	107	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Athersys, Inc. Curated by ChEMBL					Assay Description Binding affinity to 5HT2C				Bioorg Med Chem Lett 16: 4130-4 (2006) Article DOI: 10.1016/j.bmcl.2006.04.070 BindingDB Entry DOI: 10.7270/Q23T9GTS
					More data for this Ligand-Target Pair
3-dehydroquinate dehydratase (Mycobacterium tuberculosis)	BDBM50352029 (CHEMBL1823558) Show SMILES O[C@@H]1C[C@@](O)(C=C(\C=C\COc2ccc(F)cc2)[C@H]1O)C(O)=O |r,t:5| Show InChI InChI=1S/C16H17FO6/c17-11-3-5-12(6-4-11)23-7-1-2-10-8-16(22,15(20)21)9-13(18)14(10)19/h1-6,8,13-14,18-19,22H,7,9H2,(H,20,21)/b2-1+/t13-,14-,16+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	120	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universidad de Santiago de Compostela Curated by ChEMBL					Assay Description Competitive inhibition of Mycobacterium tuberculosis DHQ2				J Med Chem 54: 6063-84 (2011) Article DOI: 10.1021/jm2006063 BindingDB Entry DOI: 10.7270/Q2XS5VSG
					More data for this Ligand-Target Pair				3D Structure (docked)
3-dehydroquinate dehydratase (Helicobacter pylori)	BDBM50303444 (CHEMBL567564 | Sodium(1R,4S,5R)-1,4,5-Trihydroxy-3...) Show SMILES Cc1ccc2sc(COC3=C[C@](O)(C[C@@H](O)[C@@H]3O)C([O-])=O)cc2c1 |r,t:9| Show InChI InChI=1S/C17H18O6S/c1-9-2-3-14-10(4-9)5-11(24-14)8-23-13-7-17(22,16(20)21)6-12(18)15(13)19/h2-5,7,12,15,18-19,22H,6,8H2,1H3,(H,20,21)/p-1/t12-,15+,17-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	130	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universidad de Santiago de Compostela Curated by ChEMBL					Assay Description Inhibition of Helicobacter pylori DHQ2 by UV spectroscopy				J Med Chem 53: 191-200 (2010) Article DOI: 10.1021/jm9010466 BindingDB Entry DOI: 10.7270/Q2Q52PQ9
					More data for this Ligand-Target Pair
3-dehydroquinate dehydratase (Helicobacter pylori)	BDBM50303445 (CHEMBL567563 | Sodium(1R,4S,5R)-1,4,5-Trihydroxy-3...) Show SMILES O[C@@H]1C[C@@](O)(C=C(OCc2cc3ccccc3s2)[C@H]1O)C([O-])=O |r,t:5| Show InChI InChI=1S/C16H16O6S/c17-11-6-16(21,15(19)20)7-12(14(11)18)22-8-10-5-9-3-1-2-4-13(9)23-10/h1-5,7,11,14,17-18,21H,6,8H2,(H,19,20)/p-1/t11-,14+,16-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	132	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universidad de Santiago de Compostela Curated by ChEMBL					Assay Description Inhibition of Helicobacter pylori DHQ2 by UV spectroscopy				J Med Chem 53: 191-200 (2010) Article DOI: 10.1021/jm9010466 BindingDB Entry DOI: 10.7270/Q2Q52PQ9
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2C (Homo sapiens (Human))	BDBM50188127 ((3aS,8R,8aS)-5-chloro-6,8-dimethyl-1,2,3,3a,8,8a-h...) Show SMILES C[C@@H]1[C@@H]2CNC[C@@H]2c2cc(Cl)c(C)cc12 Show InChI InChI=1S/C13H16ClN/c1-7-3-9-8(2)11-5-15-6-12(11)10(9)4-13(7)14/h3-4,8,11-12,15H,5-6H2,1-2H3/t8-,11-,12+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	134	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Athersys, Inc. Curated by ChEMBL					Assay Description Binding affinity to 5HT2C				Bioorg Med Chem Lett 16: 4130-4 (2006) Article DOI: 10.1016/j.bmcl.2006.04.070 BindingDB Entry DOI: 10.7270/Q23T9GTS
					More data for this Ligand-Target Pair
3-dehydroquinate dehydratase (Helicobacter pylori)	BDBM50352021 (CHEMBL1823565) Show SMILES O[C@@H]1C[C@](O)(C([O-])=O)C(Cc2ccc3sccc3c2)=C(OCc2ccc3sccc3c2)[C@H]1O |r,t:20| Show InChI InChI=1S/C25H22O6S2/c26-19-12-25(30,24(28)29)18(11-14-1-3-20-16(9-14)5-7-32-20)23(22(19)27)31-13-15-2-4-21-17(10-15)6-8-33-21/h1-10,19,22,26-27,30H,11-13H2,(H,28,29)/p-1/t19-,22+,25-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	140	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universidad de Santiago de Compostela Curated by ChEMBL					Assay Description Competitive inhibition of Helicobacter pylori DHQ2				J Med Chem 54: 6063-84 (2011) Article DOI: 10.1021/jm2006063 BindingDB Entry DOI: 10.7270/Q2XS5VSG
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2C (Homo sapiens (Human))	BDBM50188129 ((3aS,8R,8aS)-5,6-dichloro-8-methyl-1,2,3,3a,8,8a-h...) Show SMILES C[C@@H]1[C@@H]2CNC[C@@H]2c2cc(Cl)c(Cl)cc12 Show InChI InChI=1S/C12H13Cl2N/c1-6-7-2-11(13)12(14)3-8(7)10-5-15-4-9(6)10/h2-3,6,9-10,15H,4-5H2,1H3/t6-,9-,10+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	155	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Athersys, Inc. Curated by ChEMBL					Assay Description Binding affinity to 5HT2C				Bioorg Med Chem Lett 16: 4130-4 (2006) Article DOI: 10.1016/j.bmcl.2006.04.070 BindingDB Entry DOI: 10.7270/Q23T9GTS
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2C (Homo sapiens (Human))	BDBM50188137 ((3aS,8R,8aS)-6-chloro-5,8-dimethyl-1,2,3,3a,8,8a-h...) Show SMILES C[C@@H]1[C@@H]2CNC[C@@H]2c2cc(C)c(Cl)cc12 Show InChI InChI=1S/C13H16ClN/c1-7-3-10-9(4-13(7)14)8(2)11-5-15-6-12(10)11/h3-4,8,11-12,15H,5-6H2,1-2H3/t8-,11-,12+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	155	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Athersys, Inc. Curated by ChEMBL					Assay Description Binding affinity to 5HT2C				Bioorg Med Chem Lett 16: 4130-4 (2006) Article DOI: 10.1016/j.bmcl.2006.04.070 BindingDB Entry DOI: 10.7270/Q23T9GTS
					More data for this Ligand-Target Pair
3-dehydroquinate dehydratase (Helicobacter pylori)	BDBM50303446 (CHEMBL576247 | Sodium(1R,4S,5R)-1,4,5-Trihydroxy-3...) Show SMILES O[C@@H]1C[C@@](O)(C=C(OCc2ccc3sccc3c2)[C@H]1O)C([O-])=O |r,t:5| Show InChI InChI=1S/C16H16O6S/c17-11-6-16(21,15(19)20)7-12(14(11)18)22-8-9-1-2-13-10(5-9)3-4-23-13/h1-5,7,11,14,17-18,21H,6,8H2,(H,19,20)/p-1/t11-,14+,16-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	166	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universidad de Santiago de Compostela Curated by ChEMBL					Assay Description Inhibition of Helicobacter pylori DHQ2 by UV spectroscopy				J Med Chem 53: 191-200 (2010) Article DOI: 10.1021/jm9010466 BindingDB Entry DOI: 10.7270/Q2Q52PQ9
					More data for this Ligand-Target Pair
3-dehydroquinate dehydratase (Mycobacterium tuberculosis)	BDBM50352020 (CHEMBL1823563) Show SMILES Cc1ccc2sc(COC3=C(Cc4cc5cc(C)ccc5s4)[C@](O)(C[C@@H](O)[C@@H]3O)C([O-])=O)cc2c1 |r,c:9| Show InChI InChI=1S/C27H26O6S2/c1-14-3-5-22-16(7-14)9-18(34-22)11-20-25(24(29)21(28)12-27(20,32)26(30)31)33-13-19-10-17-8-15(2)4-6-23(17)35-19/h3-10,21,24,28-29,32H,11-13H2,1-2H3,(H,30,31)/p-1/t21-,24+,27-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	188	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universidad de Santiago de Compostela Curated by ChEMBL					Assay Description Competitive inhibition of Mycobacterium tuberculosis DHQ2				J Med Chem 54: 6063-84 (2011) Article DOI: 10.1021/jm2006063 BindingDB Entry DOI: 10.7270/Q2XS5VSG
					More data for this Ligand-Target Pair
3-dehydroquinate dehydratase (Helicobacter pylori)	BDBM50352031 (CHEMBL1823560) Show SMILES O[C@@H]1C[C@@](O)(C=C(OCc2cc3ccc(Cl)cc3s2)[C@H]1O)C([O-])=O |r,t:5| Show InChI InChI=1S/C16H15ClO6S/c17-9-2-1-8-3-10(24-13(8)4-9)7-23-12-6-16(22,15(20)21)5-11(18)14(12)19/h1-4,6,11,14,18-19,22H,5,7H2,(H,20,21)/p-1/t11-,14+,16-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	205	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universidad de Santiago de Compostela Curated by ChEMBL					Assay Description Competitive inhibition of Helicobacter pylori DHQ2				J Med Chem 54: 6063-84 (2011) Article DOI: 10.1021/jm2006063 BindingDB Entry DOI: 10.7270/Q2XS5VSG
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2C (Homo sapiens (Human))	BDBM50188142 ((+/-)-(3aS,8aS)-5-bromo-6,8-dimethyl-1,2,3,3a,8,8a...) Show SMILES CC1[C@@H]2CNC[C@@H]2c2cc(Br)c(C)cc12 Show InChI InChI=1S/C13H16BrN/c1-7-3-9-8(2)11-5-15-6-12(11)10(9)4-13(7)14/h3-4,8,11-12,15H,5-6H2,1-2H3/t8?,11-,12+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	207	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Athersys, Inc. Curated by ChEMBL					Assay Description Binding affinity to 5HT2C				Bioorg Med Chem Lett 16: 4130-4 (2006) Article DOI: 10.1016/j.bmcl.2006.04.070 BindingDB Entry DOI: 10.7270/Q23T9GTS
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2C (Homo sapiens (Human))	BDBM50188146 ((3aS,8R,8aS)-6-chloro-5-ethoxy-8-methyl-1,2,3,3a,8...) Show SMILES CCOc1cc2[C@H]3CNC[C@H]3[C@@H](C)c2cc1Cl Show InChI InChI=1S/C14H18ClNO/c1-3-17-14-5-10-9(4-13(14)15)8(2)11-6-16-7-12(10)11/h4-5,8,11-12,16H,3,6-7H2,1-2H3/t8-,11-,12+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	231	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Athersys, Inc. Curated by ChEMBL					Assay Description Binding affinity to 5HT2C				Bioorg Med Chem Lett 16: 4130-4 (2006) Article DOI: 10.1016/j.bmcl.2006.04.070 BindingDB Entry DOI: 10.7270/Q23T9GTS
					More data for this Ligand-Target Pair
3-dehydroquinate dehydratase (Mycobacterium tuberculosis)	BDBM50303443 (CHEMBL567136 | Sodium(1R,4S,5R)-1,4-Dihydroxy-3-(t...) Show SMILES O[C@@H]1C[C@@](O)(C=C(OCc2cccs2)[C@H]1O)C([O-])=O |r,t:5| Show InChI InChI=1S/C12H14O6S/c13-8-4-12(17,11(15)16)5-9(10(8)14)18-6-7-2-1-3-19-7/h1-3,5,8,10,13-14,17H,4,6H2,(H,15,16)/p-1/t8-,10+,12-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	235	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universidad de Santiago de Compostela Curated by ChEMBL					Assay Description Competitive inhibition of Mycobacterium tuberculosis DHQ2				J Med Chem 54: 6063-84 (2011) Article DOI: 10.1021/jm2006063 BindingDB Entry DOI: 10.7270/Q2XS5VSG
					More data for this Ligand-Target Pair
3-dehydroquinate dehydratase (Mycobacterium tuberculosis)	BDBM50352028 (CHEMBL1823557) Show SMILES O[C@@H]1C[C@@](O)(C=C([C@H]1O)c1cccs1)C(O)=O |r,c:5| Show InChI InChI=1S/C11H12O5S/c12-7-5-11(16,10(14)15)4-6(9(7)13)8-2-1-3-17-8/h1-4,7,9,12-13,16H,5H2,(H,14,15)/t7-,9-,11+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	250	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universidad de Santiago de Compostela Curated by ChEMBL					Assay Description Competitive inhibition of Mycobacterium tuberculosis DHQ2				J Med Chem 54: 6063-84 (2011) Article DOI: 10.1021/jm2006063 BindingDB Entry DOI: 10.7270/Q2XS5VSG
					More data for this Ligand-Target Pair
3-dehydroquinate dehydratase (Mycobacterium tuberculosis)	BDBM50352025 (CHEMBL1823569) Show SMILES O[C@@H]1C[C@](O)(C([O-])=O)C(Cc2cccs2)=C(OCc2cc3ccccc3s2)[C@H]1O |r,t:15| Show InChI InChI=1S/C21H20O6S2/c22-16-10-21(26,20(24)25)15(9-13-5-3-7-28-13)19(18(16)23)27-11-14-8-12-4-1-2-6-17(12)29-14/h1-8,16,18,22-23,26H,9-11H2,(H,24,25)/p-1/t16-,18+,21-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	250	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universidad de Santiago de Compostela Curated by ChEMBL					Assay Description Competitive inhibition of Mycobacterium tuberculosis DHQ2				J Med Chem 54: 6063-84 (2011) Article DOI: 10.1021/jm2006063 BindingDB Entry DOI: 10.7270/Q2XS5VSG
					More data for this Ligand-Target Pair
3-dehydroquinate dehydratase (Helicobacter pylori)	BDBM50352022 (CHEMBL1823566) Show SMILES O[C@@H]1C[C@](O)(C([O-])=O)C(Cc2ccc3ccccc3c2)=C(OCc2ccc3ccccc3c2)[C@H]1O |r,t:21| Show InChI InChI=1S/C29H26O6/c30-25-16-29(34,28(32)33)24(15-18-9-11-20-5-1-3-7-22(20)13-18)27(26(25)31)35-17-19-10-12-21-6-2-4-8-23(21)14-19/h1-14,25-26,30-31,34H,15-17H2,(H,32,33)/p-1/t25-,26+,29-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	260	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universidad de Santiago de Compostela Curated by ChEMBL					Assay Description Competitive inhibition of Helicobacter pylori DHQ2				J Med Chem 54: 6063-84 (2011) Article DOI: 10.1021/jm2006063 BindingDB Entry DOI: 10.7270/Q2XS5VSG
					More data for this Ligand-Target Pair
3-dehydroquinate dehydratase (Helicobacter pylori)	BDBM50352026 (CHEMBL1823570) Show SMILES Cc1ccc2sc(CC3=C(OCc4cccs4)[C@@H](O)[C@H](O)C[C@]3(O)C([O-])=O)cc2c1 |r,c:8| Show InChI InChI=1S/C22H22O6S2/c1-12-4-5-18-13(7-12)8-15(30-18)9-16-20(28-11-14-3-2-6-29-14)19(24)17(23)10-22(16,27)21(25)26/h2-8,17,19,23-24,27H,9-11H2,1H3,(H,25,26)/p-1/t17-,19+,22-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	279	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universidad de Santiago de Compostela Curated by ChEMBL					Assay Description Competitive inhibition of Helicobacter pylori DHQ2				J Med Chem 54: 6063-84 (2011) Article DOI: 10.1021/jm2006063 BindingDB Entry DOI: 10.7270/Q2XS5VSG
					More data for this Ligand-Target Pair
3-dehydroquinate dehydratase (Helicobacter pylori)	BDBM50352025 (CHEMBL1823569) Show SMILES O[C@@H]1C[C@](O)(C([O-])=O)C(Cc2cccs2)=C(OCc2cc3ccccc3s2)[C@H]1O |r,t:15| Show InChI InChI=1S/C21H20O6S2/c22-16-10-21(26,20(24)25)15(9-13-5-3-7-28-13)19(18(16)23)27-11-14-8-12-4-1-2-6-17(12)29-14/h1-8,16,18,22-23,26H,9-11H2,(H,24,25)/p-1/t16-,18+,21-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	280	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universidad de Santiago de Compostela Curated by ChEMBL					Assay Description Competitive inhibition of Helicobacter pylori DHQ2				J Med Chem 54: 6063-84 (2011) Article DOI: 10.1021/jm2006063 BindingDB Entry DOI: 10.7270/Q2XS5VSG
					More data for this Ligand-Target Pair
3-dehydroquinate dehydratase (Helicobacter pylori)	BDBM50352032 (CHEMBL1823561) Show SMILES O[C@@H]1C[C@@](O)(C=C(OCc2ccc3ccccc3c2)[C@H]1O)C([O-])=O |r,t:5| Show InChI InChI=1S/C18H18O6/c19-14-8-18(23,17(21)22)9-15(16(14)20)24-10-11-5-6-12-3-1-2-4-13(12)7-11/h1-7,9,14,16,19-20,23H,8,10H2,(H,21,22)/p-1/t14-,16+,18-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	310	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universidad de Santiago de Compostela Curated by ChEMBL					Assay Description Competitive inhibition of Helicobacter pylori DHQ2				J Med Chem 54: 6063-84 (2011) Article DOI: 10.1021/jm2006063 BindingDB Entry DOI: 10.7270/Q2XS5VSG
					More data for this Ligand-Target Pair
3-dehydroquinate dehydratase (Mycobacterium tuberculosis)	BDBM50352021 (CHEMBL1823565) Show SMILES O[C@@H]1C[C@](O)(C([O-])=O)C(Cc2ccc3sccc3c2)=C(OCc2ccc3sccc3c2)[C@H]1O |r,t:20| Show InChI InChI=1S/C25H22O6S2/c26-19-12-25(30,24(28)29)18(11-14-1-3-20-16(9-14)5-7-32-20)23(22(19)27)31-13-15-2-4-21-17(10-15)6-8-33-21/h1-10,19,22,26-27,30H,11-13H2,(H,28,29)/p-1/t19-,22+,25-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	440	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universidad de Santiago de Compostela Curated by ChEMBL					Assay Description Competitive inhibition of Mycobacterium tuberculosis DHQ2				J Med Chem 54: 6063-84 (2011) Article DOI: 10.1021/jm2006063 BindingDB Entry DOI: 10.7270/Q2XS5VSG
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2C (Homo sapiens (Human))	BDBM50188130 ((+/-)-(3aS,8aS)-6-bromo-5,8-dimethyl-1,2,3,3a,8,8a...) Show SMILES CC1[C@@H]2CNC[C@@H]2c2cc(C)c(Br)cc12 Show InChI InChI=1S/C13H16BrN/c1-7-3-10-9(4-13(7)14)8(2)11-5-15-6-12(10)11/h3-4,8,11-12,15H,5-6H2,1-2H3/t8?,11-,12+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	463	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Athersys, Inc. Curated by ChEMBL					Assay Description Binding affinity to 5HT2C				Bioorg Med Chem Lett 16: 4130-4 (2006) Article DOI: 10.1016/j.bmcl.2006.04.070 BindingDB Entry DOI: 10.7270/Q23T9GTS
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2C (Homo sapiens (Human))	BDBM50188128 ((+/-)-(3aS,8aS)-5-chloro-6,8-dimethyl-1,2,3,3a,8,8...) Show SMILES CC1[C@@H]2CNC[C@@H]2c2cc(Cl)c(C)cc12 Show InChI InChI=1S/C13H16ClN/c1-7-3-9-8(2)11-5-15-6-12(11)10(9)4-13(7)14/h3-4,8,11-12,15H,5-6H2,1-2H3/t8?,11-,12+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	465	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Athersys, Inc. Curated by ChEMBL					Assay Description Binding affinity to 5HT2C				Bioorg Med Chem Lett 16: 4130-4 (2006) Article DOI: 10.1016/j.bmcl.2006.04.070 BindingDB Entry DOI: 10.7270/Q23T9GTS
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2C (Homo sapiens (Human))	BDBM50188135 ((+/-)-(3aS,8aS)-6-chloro-5-methoxy-8-methyl-1,2,3,...) Show SMILES COc1cc2[C@H]3CNC[C@H]3C(C)c2cc1Cl Show InChI InChI=1S/C13H16ClNO/c1-7-8-3-12(14)13(16-2)4-9(8)11-6-15-5-10(7)11/h3-4,7,10-11,15H,5-6H2,1-2H3/t7?,10-,11+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	530	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Athersys, Inc. Curated by ChEMBL					Assay Description Binding affinity to 5HT2C				Bioorg Med Chem Lett 16: 4130-4 (2006) Article DOI: 10.1016/j.bmcl.2006.04.070 BindingDB Entry DOI: 10.7270/Q23T9GTS
					More data for this Ligand-Target Pair
3-dehydroquinate dehydratase (Mycobacterium tuberculosis)	BDBM50352026 (CHEMBL1823570) Show SMILES Cc1ccc2sc(CC3=C(OCc4cccs4)[C@@H](O)[C@H](O)C[C@]3(O)C([O-])=O)cc2c1 |r,c:8| Show InChI InChI=1S/C22H22O6S2/c1-12-4-5-18-13(7-12)8-15(30-18)9-16-20(28-11-14-3-2-6-29-14)19(24)17(23)10-22(16,27)21(25)26/h2-8,17,19,23-24,27H,9-11H2,1H3,(H,25,26)/p-1/t17-,19+,22-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	870	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universidad de Santiago de Compostela Curated by ChEMBL					Assay Description Competitive inhibition of Mycobacterium tuberculosis DHQ2				J Med Chem 54: 6063-84 (2011) Article DOI: 10.1021/jm2006063 BindingDB Entry DOI: 10.7270/Q2XS5VSG
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2C (Homo sapiens (Human))	BDBM50188125 ((3aS,8R,8aS)-6-chloro-8-methyl-1,2,3,3a,8,8a-hexah...) Show SMILES C[C@@H]1[C@@H]2CNC[C@@H]2c2ccc(Cl)cc12 Show InChI InChI=1S/C12H14ClN/c1-7-10-4-8(13)2-3-9(10)12-6-14-5-11(7)12/h2-4,7,11-12,14H,5-6H2,1H3/t7-,11-,12+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	911	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Athersys, Inc. Curated by ChEMBL					Assay Description Binding affinity to 5HT2C				Bioorg Med Chem Lett 16: 4130-4 (2006) Article DOI: 10.1016/j.bmcl.2006.04.070 BindingDB Entry DOI: 10.7270/Q23T9GTS
					More data for this Ligand-Target Pair
3-dehydroquinate dehydratase (Helicobacter pylori)	BDBM50303443 (CHEMBL567136 | Sodium(1R,4S,5R)-1,4-Dihydroxy-3-(t...) Show SMILES O[C@@H]1C[C@@](O)(C=C(OCc2cccs2)[C@H]1O)C([O-])=O |r,t:5| Show InChI InChI=1S/C12H14O6S/c13-8-4-12(17,11(15)16)5-9(10(8)14)18-6-7-2-1-3-19-7/h1-3,5,8,10,13-14,17H,4,6H2,(H,15,16)/p-1/t8-,10+,12-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	920	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universidad de Santiago de Compostela Curated by ChEMBL					Assay Description Inhibition of Helicobacter pylori DHQ2 by UV spectroscopy				J Med Chem 53: 191-200 (2010) Article DOI: 10.1021/jm9010466 BindingDB Entry DOI: 10.7270/Q2Q52PQ9
					More data for this Ligand-Target Pair
3-dehydroquinate dehydratase (Helicobacter pylori)	BDBM50352024 (CHEMBL1823568) Show SMILES O[C@@H]1C[C@](O)(C([O-])=O)C(CC=C)=C(OCc2cc3ccccc3s2)[C@H]1O |r,t:11| Show InChI InChI=1S/C19H20O6S/c1-2-5-13-17(16(21)14(20)9-19(13,24)18(22)23)25-10-12-8-11-6-3-4-7-15(11)26-12/h2-4,6-8,14,16,20-21,24H,1,5,9-10H2,(H,22,23)/p-1/t14-,16+,19-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.10E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universidad de Santiago de Compostela Curated by ChEMBL					Assay Description Competitive inhibition of Helicobacter pylori DHQ2				J Med Chem 54: 6063-84 (2011) Article DOI: 10.1021/jm2006063 BindingDB Entry DOI: 10.7270/Q2XS5VSG
					More data for this Ligand-Target Pair
3-dehydroquinate dehydratase (Mycobacterium tuberculosis)	BDBM50352034 (CHEMBL1823564) Show SMILES O[C@@H]1C[C@](O)(C([O-])=O)C(Cc2cc3ccc(Cl)cc3s2)=C(OCc2cc3ccc(Cl)cc3s2)[C@H]1O |r,t:21| Show InChI InChI=1S/C25H20Cl2O6S2/c26-14-3-1-12-5-16(34-20(12)7-14)9-18-23(22(29)19(28)10-25(18,32)24(30)31)33-11-17-6-13-2-4-15(27)8-21(13)35-17/h1-8,19,22,28-29,32H,9-11H2,(H,30,31)/p-1/t19-,22+,25-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.10E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universidad de Santiago de Compostela Curated by ChEMBL					Assay Description Competitive inhibition of Mycobacterium tuberculosis DHQ2				J Med Chem 54: 6063-84 (2011) Article DOI: 10.1021/jm2006063 BindingDB Entry DOI: 10.7270/Q2XS5VSG
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2C (Homo sapiens (Human))	BDBM50188132 ((3aS,8S,8aS)-5,6-dichloro-8-methyl-1,2,3,3a,8,8a-h...) Show SMILES C[C@H]1[C@@H]2CNC[C@@H]2c2cc(Cl)c(Cl)cc12 Show InChI InChI=1S/C12H13Cl2N/c1-6-7-2-11(13)12(14)3-8(7)10-5-15-4-9(6)10/h2-3,6,9-10,15H,4-5H2,1H3/t6-,9+,10-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.14E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Athersys, Inc. Curated by ChEMBL					Assay Description Binding affinity to 5HT2C				Bioorg Med Chem Lett 16: 4130-4 (2006) Article DOI: 10.1016/j.bmcl.2006.04.070 BindingDB Entry DOI: 10.7270/Q23T9GTS
					More data for this Ligand-Target Pair
3-dehydroquinate dehydratase (Mycobacterium tuberculosis)	BDBM50352024 (CHEMBL1823568) Show SMILES O[C@@H]1C[C@](O)(C([O-])=O)C(CC=C)=C(OCc2cc3ccccc3s2)[C@H]1O |r,t:11| Show InChI InChI=1S/C19H20O6S/c1-2-5-13-17(16(21)14(20)9-19(13,24)18(22)23)25-10-12-8-11-6-3-4-7-15(11)26-12/h2-4,6-8,14,16,20-21,24H,1,5,9-10H2,(H,22,23)/p-1/t14-,16+,19-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.24E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universidad de Santiago de Compostela Curated by ChEMBL					Assay Description Competitive inhibition of Mycobacterium tuberculosis DHQ2				J Med Chem 54: 6063-84 (2011) Article DOI: 10.1021/jm2006063 BindingDB Entry DOI: 10.7270/Q2XS5VSG
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2C (Homo sapiens (Human))	BDBM50188147 ((+/-)-(3aS,8aS)-6,8-dimethyl-1,2,3,3a,8,8a-hexahyd...) Show SMILES CC1[C@@H]2CNC[C@@H]2c2ccc(C)cc12 Show InChI InChI=1S/C13H17N/c1-8-3-4-10-11(5-8)9(2)12-6-14-7-13(10)12/h3-5,9,12-14H,6-7H2,1-2H3/t9?,12-,13+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.70E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Athersys, Inc. Curated by ChEMBL					Assay Description Binding affinity to 5HT2C				Bioorg Med Chem Lett 16: 4130-4 (2006) Article DOI: 10.1016/j.bmcl.2006.04.070 BindingDB Entry DOI: 10.7270/Q23T9GTS
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2C (Homo sapiens (Human))	BDBM50188141 ((+/-)-(3aS,8aS)-4,8-dimethyl-1,2,3,3a,8,8a-hexahyd...) Show SMILES CC1[C@@H]2CNC[C@@H]2c2c1cccc2C Show InChI InChI=1S/C13H17N/c1-8-4-3-5-10-9(2)11-6-14-7-12(11)13(8)10/h3-5,9,11-12,14H,6-7H2,1-2H3/t9?,11-,12-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.85E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Athersys, Inc. Curated by ChEMBL					Assay Description Binding affinity to 5HT2C				Bioorg Med Chem Lett 16: 4130-4 (2006) Article DOI: 10.1016/j.bmcl.2006.04.070 BindingDB Entry DOI: 10.7270/Q23T9GTS
					More data for this Ligand-Target Pair

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