Compile Data Set for Download or QSAR

Found 35 hits with Last Name = 'lui' and Initial = 'a'   

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
Genome polyprotein (Hepatitis C virus (HCV))	BDBM50301911 (CHEMBL583269 | N-{3-[(S)-5-tert-Butyl-1-(4-fluoro-...) Show SMILES CC(C)(C)[C@@H]1N(Cc2ccc(F)cc2)C(=O)C(C1=O)C1=Nc2ccc(NS(C)(=O)=O)cc2S(=O)(=O)C1Cl |r,t:21| Show InChI InChI=1S/C24H25ClFN3O6S2/c1-24(2,3)21-20(30)18(23(31)29(21)12-13-5-7-14(26)8-6-13)19-22(25)37(34,35)17-11-15(28-36(4,32)33)9-10-16(17)27-19/h5-11,18,21-22,28H,12H2,1-4H3/t18?,21-,22?/m1/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL 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
Roche Palo Alto LLC Curated by ChEMBL					Assay Description Inhibition of HSV 1b con1 NS5B polymerase assessed as [3H]UTP incorporation into acid insoluble RNA product				Bioorg Med Chem Lett 19: 5648-51 (2009) Article DOI: 10.1016/j.bmcl.2009.08.023 BindingDB Entry DOI: 10.7270/Q2T72HJM
					More data for this Ligand-Target Pair
Genome polyprotein (Hepatitis C virus (HCV))	BDBM50301902 (CHEMBL571825 | N-{3-[(S)-5-tert-Butyl-1-(4-fluoro-...) Show SMILES Cc1cc(CN2[C@H](C(=O)C(C2=O)C2=Nc3ccc(NS(C)(=O)=O)cc3S(=O)(=O)C2)C(C)(C)C)ccc1F |r,t:13| Show InChI InChI=1S/C25H28FN3O6S2/c1-14-10-15(6-8-17(14)26)12-29-23(25(2,3)4)22(30)21(24(29)31)19-13-37(34,35)20-11-16(28-36(5,32)33)7-9-18(20)27-19/h6-11,21,23,28H,12-13H2,1-5H3/t21?,23-/m1/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	n/a
Roche Palo Alto LLC Curated by ChEMBL					Assay Description Inhibition of HSV 1b con1 NS5B polymerase assessed as [3H]UTP incorporation into acid insoluble RNA product				Bioorg Med Chem Lett 19: 5648-51 (2009) Article DOI: 10.1016/j.bmcl.2009.08.023 BindingDB Entry DOI: 10.7270/Q2T72HJM
					More data for this Ligand-Target Pair
Genome polyprotein (Hepatitis C virus (HCV))	BDBM50301903 (CHEMBL569120 | N-{3-[(S)-5-tert-Butyl-1-(4-fluoro-...) Show SMILES COc1cc(CN2[C@H](C(=O)C(C2=O)C2=Nc3ccc(NS(C)(=O)=O)cc3S(=O)(=O)C2)C(C)(C)C)ccc1F |r,t:14| Show InChI InChI=1S/C25H28FN3O7S2/c1-25(2,3)23-22(30)21(24(31)29(23)12-14-6-8-16(26)19(10-14)36-4)18-13-38(34,35)20-11-15(28-37(5,32)33)7-9-17(20)27-18/h6-11,21,23,28H,12-13H2,1-5H3/t21?,23-/m1/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
Roche Palo Alto LLC Curated by ChEMBL					Assay Description Inhibition of HSV 1b con1 NS5B polymerase assessed as [3H]UTP incorporation into acid insoluble RNA product				Bioorg Med Chem Lett 19: 5648-51 (2009) Article DOI: 10.1016/j.bmcl.2009.08.023 BindingDB Entry DOI: 10.7270/Q2T72HJM
					More data for this Ligand-Target Pair
Genome polyprotein (Hepatitis C virus (HCV))	BDBM50301914 (CHEMBL570249 | N-{2-Acetyl-3-[(S)-5-tert-butyl-1-(...) Show SMILES CC(=O)C1C(=Nc2ccc(NS(C)(=O)=O)cc2S1(=O)=O)C1C(=O)[C@@H](N(Cc2ccc(F)cc2)C1=O)C(C)(C)C |r,c:4| Show InChI InChI=1S/C26H28FN3O7S2/c1-14(31)23-21(28-18-11-10-17(29-38(5,34)35)12-19(18)39(23,36)37)20-22(32)24(26(2,3)4)30(25(20)33)13-15-6-8-16(27)9-7-15/h6-12,20,23-24,29H,13H2,1-5H3/t20?,23?,24-/m1/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
Roche Palo Alto LLC Curated by ChEMBL					Assay Description Inhibition of HSV 1b con1 NS5B polymerase assessed as [3H]UTP incorporation into acid insoluble RNA product				Bioorg Med Chem Lett 19: 5648-51 (2009) Article DOI: 10.1016/j.bmcl.2009.08.023 BindingDB Entry DOI: 10.7270/Q2T72HJM
					More data for this Ligand-Target Pair
Genome polyprotein (Hepatitis C virus (HCV))	BDBM50301901 (CHEMBL570934 | N-{3-[(S)-5-tert-Butyl-1-(3-chloro-...) Show SMILES CC(C)(C)[C@@H]1N(Cc2ccc(F)c(Cl)c2)C(=O)C(C1=O)C1=Nc2ccc(NS(C)(=O)=O)cc2S(=O)(=O)C1 |r,t:22| Show InChI InChI=1S/C24H25ClFN3O6S2/c1-24(2,3)22-21(30)20(23(31)29(22)11-13-5-7-16(26)15(25)9-13)18-12-37(34,35)19-10-14(28-36(4,32)33)6-8-17(19)27-18/h5-10,20,22,28H,11-12H2,1-4H3/t20?,22-/m1/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5	n/a	n/a	n/a	n/a	n/a	n/a
Roche Palo Alto LLC Curated by ChEMBL					Assay Description Inhibition of HSV 1b con1 NS5B polymerase assessed as [3H]UTP incorporation into acid insoluble RNA product				Bioorg Med Chem Lett 19: 5648-51 (2009) Article DOI: 10.1016/j.bmcl.2009.08.023 BindingDB Entry DOI: 10.7270/Q2T72HJM
					More data for this Ligand-Target Pair
Genome polyprotein (Hepatitis C virus (HCV))	BDBM50301906 (CHEMBL571606 | N-{3-[(S)-5-tert-Butyl-4-hydroxy-1-...) Show SMILES CC(C)CCN1[C@H](C(=O)C(C1=O)C1=Nc2ccc(NS(C)(=O)=O)cc2S(=O)(=O)C1)C(C)(C)C |r,t:13| Show InChI InChI=1S/C22H31N3O6S2/c1-13(2)9-10-25-20(22(3,4)5)19(26)18(21(25)27)16-12-33(30,31)17-11-14(24-32(6,28)29)7-8-15(17)23-16/h7-8,11,13,18,20,24H,9-10,12H2,1-6H3/t18?,20-/m1/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5	n/a	n/a	n/a	n/a	n/a	n/a
Roche Palo Alto LLC Curated by ChEMBL					Assay Description Inhibition of HSV 1b con1 NS5B polymerase assessed as [3H]UTP incorporation into acid insoluble RNA product				Bioorg Med Chem Lett 19: 5648-51 (2009) Article DOI: 10.1016/j.bmcl.2009.08.023 BindingDB Entry DOI: 10.7270/Q2T72HJM
					More data for this Ligand-Target Pair
Genome polyprotein (Hepatitis C virus (HCV))	BDBM50301913 (CHEMBL571564 | N-{3-[(S)-5-tert-Butyl-1-(4-fluoro-...) Show SMILES CC(C)(C)[C@@H]1N(Cc2ccc(F)cc2)C(=O)C(C1=O)C1=Nc2ccc(NS(C)(=O)=O)cc2S(=O)(=O)C1C#N |r,t:21| Show InChI InChI=1S/C25H25FN4O6S2/c1-25(2,3)23-22(31)20(24(32)30(23)13-14-5-7-15(26)8-6-14)21-19(12-27)38(35,36)18-11-16(29-37(4,33)34)9-10-17(18)28-21/h5-11,19-20,23,29H,13H2,1-4H3/t19?,20?,23-/m1/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6	n/a	n/a	n/a	n/a	n/a	n/a
Roche Palo Alto LLC Curated by ChEMBL					Assay Description Inhibition of HSV 1b con1 NS5B polymerase assessed as [3H]UTP incorporation into acid insoluble RNA product				Bioorg Med Chem Lett 19: 5648-51 (2009) Article DOI: 10.1016/j.bmcl.2009.08.023 BindingDB Entry DOI: 10.7270/Q2T72HJM
					More data for this Ligand-Target Pair
Genome polyprotein (Hepatitis C virus (HCV))	BDBM50301900 (CHEMBL568894 | N-{3-[(S)-5-tert-Butyl-1-(4-fluoro-...) Show SMILES CC(C)(C)[C@@H]1N(Cc2ccc(F)cc2)C(=O)C(C1=O)C1=Nc2ccc(NS(C)(=O)=O)cc2S(=O)(=O)C1 |r,t:21| Show InChI InChI=1S/C24H26FN3O6S2/c1-24(2,3)22-21(29)20(23(30)28(22)12-14-5-7-15(25)8-6-14)18-13-36(33,34)19-11-16(27-35(4,31)32)9-10-17(19)26-18/h5-11,20,22,27H,12-13H2,1-4H3/t20?,22-/m1/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	7	n/a	n/a	n/a	n/a	n/a	n/a
Roche Palo Alto LLC Curated by ChEMBL					Assay Description Inhibition of HSV 1b con1 NS5B polymerase assessed as [3H]UTP incorporation into acid insoluble RNA product				Bioorg Med Chem Lett 19: 5648-51 (2009) Article DOI: 10.1016/j.bmcl.2009.08.023 BindingDB Entry DOI: 10.7270/Q2T72HJM
					More data for this Ligand-Target Pair
Genome polyprotein (Hepatitis C virus (HCV))	BDBM50301899 (CHEMBL585384 | N-[3-((S)-1-Benzyl-5-tert-butyl-4-h...) Show SMILES CC(C)(C)[C@@H]1N(Cc2ccccc2)C(=O)C(C1=O)C1=Nc2ccc(NS(C)(=O)=O)cc2S(=O)(=O)C1 |r,t:20| Show InChI InChI=1S/C24H27N3O6S2/c1-24(2,3)22-21(28)20(23(29)27(22)13-15-8-6-5-7-9-15)18-14-35(32,33)19-12-16(26-34(4,30)31)10-11-17(19)25-18/h5-12,20,22,26H,13-14H2,1-4H3/t20?,22-/m1/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	8	n/a	n/a	n/a	n/a	n/a	n/a
Roche Palo Alto LLC Curated by ChEMBL					Assay Description Inhibition of HSV 1b con1 NS5B polymerase assessed as [3H]UTP incorporation into acid insoluble RNA product				Bioorg Med Chem Lett 19: 5648-51 (2009) Article DOI: 10.1016/j.bmcl.2009.08.023 BindingDB Entry DOI: 10.7270/Q2T72HJM
					More data for this Ligand-Target Pair
Genome polyprotein (Hepatitis C virus (HCV))	BDBM50301907 (CHEMBL572246 | N-{3-[(S)-5-tert-Butyl-1-(3,3-dimet...) Show SMILES CC(C)(C)CCN1[C@H](C(=O)C(C1=O)C1=Nc2ccc(NS(C)(=O)=O)cc2S(=O)(=O)C1)C(C)(C)C |r,t:14| Show InChI InChI=1S/C23H33N3O6S2/c1-22(2,3)10-11-26-20(23(4,5)6)19(27)18(21(26)28)16-13-34(31,32)17-12-14(25-33(7,29)30)8-9-15(17)24-16/h8-9,12,18,20,25H,10-11,13H2,1-7H3/t18?,20-/m1/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	8	n/a	n/a	n/a	n/a	n/a	n/a
Roche Palo Alto LLC Curated by ChEMBL					Assay Description Inhibition of HSV 1b con1 NS5B polymerase assessed as [3H]UTP incorporation into acid insoluble RNA product				Bioorg Med Chem Lett 19: 5648-51 (2009) Article DOI: 10.1016/j.bmcl.2009.08.023 BindingDB Entry DOI: 10.7270/Q2T72HJM
					More data for this Ligand-Target Pair
Genome polyprotein (Hepatitis C virus (HCV))	BDBM50301916 (CHEMBL585715 | N-{3-[(S)-5-tert-Butyl-1-(4-fluoro-...) Show SMILES CC(C)(C)[C@@H]1N(Cc2ccc(F)cc2)C(=O)C(C1=O)C1=Nc2c(F)cc(NS(C)(=O)=O)cc2S(=O)(=O)C1 |r,t:21| Show InChI InChI=1S/C24H25F2N3O6S2/c1-24(2,3)22-21(30)19(23(31)29(22)11-13-5-7-14(25)8-6-13)17-12-37(34,35)18-10-15(28-36(4,32)33)9-16(26)20(18)27-17/h5-10,19,22,28H,11-12H2,1-4H3/t19?,22-/m1/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	9	n/a	n/a	n/a	n/a	n/a	n/a
Roche Palo Alto LLC Curated by ChEMBL					Assay Description Inhibition of HSV 1b con1 NS5B polymerase assessed as [3H]UTP incorporation into acid insoluble RNA product				Bioorg Med Chem Lett 19: 5648-51 (2009) Article DOI: 10.1016/j.bmcl.2009.08.023 BindingDB Entry DOI: 10.7270/Q2T72HJM
					More data for this Ligand-Target Pair
Genome polyprotein (Hepatitis C virus (HCV))	BDBM50301912 (CHEMBL584537 | N-{3-[(S)-5-tert-Butyl-1-(4-fluoro-...) Show SMILES CC1C(=Nc2ccc(NS(C)(=O)=O)cc2S1(=O)=O)C1C(=O)[C@@H](N(Cc2ccc(F)cc2)C1=O)C(C)(C)C |r,c:2| Show InChI InChI=1S/C25H28FN3O6S2/c1-14-21(27-18-11-10-17(28-36(5,32)33)12-19(18)37(14,34)35)20-22(30)23(25(2,3)4)29(24(20)31)13-15-6-8-16(26)9-7-15/h6-12,14,20,23,28H,13H2,1-5H3/t14?,20?,23-/m1/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
Roche Palo Alto LLC Curated by ChEMBL					Assay Description Inhibition of HSV 1b con1 NS5B polymerase assessed as [3H]UTP incorporation into acid insoluble RNA product				Bioorg Med Chem Lett 19: 5648-51 (2009) Article DOI: 10.1016/j.bmcl.2009.08.023 BindingDB Entry DOI: 10.7270/Q2T72HJM
					More data for this Ligand-Target Pair
Genome polyprotein (Hepatitis C virus (HCV))	BDBM50301915 (3-[(S)-5-tert-Butyl-1-(4-fluoro-benzyl)-4-hydroxy-...) Show SMILES CC(C)(C)[C@@H]1N(Cc2ccc(F)cc2)C(=O)C(C1=O)C1=Nc2ccc(NS(C)(=O)=O)cc2S(=O)(=O)C1C(N)=O |r,t:21| Show InChI InChI=1S/C25H27FN4O7S2/c1-25(2,3)22-20(31)18(24(33)30(22)12-13-5-7-14(26)8-6-13)19-21(23(27)32)39(36,37)17-11-15(29-38(4,34)35)9-10-16(17)28-19/h5-11,18,21-22,29H,12H2,1-4H3,(H2,27,32)/t18?,21?,22-/m1/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	11	n/a	n/a	n/a	n/a	n/a	n/a
Roche Palo Alto LLC Curated by ChEMBL					Assay Description Inhibition of HSV 1b con1 NS5B polymerase assessed as [3H]UTP incorporation into acid insoluble RNA product				Bioorg Med Chem Lett 19: 5648-51 (2009) Article DOI: 10.1016/j.bmcl.2009.08.023 BindingDB Entry DOI: 10.7270/Q2T72HJM
					More data for this Ligand-Target Pair
Genome polyprotein (Hepatitis C virus (HCV))	BDBM50301904 (CHEMBL569360 | N-{3-[(S)-5-tert-Butyl-1-(2,4-diflu...) Show SMILES CC(C)(C)[C@@H]1N(Cc2ccc(F)cc2F)C(=O)C(C1=O)C1=Nc2ccc(NS(C)(=O)=O)cc2S(=O)(=O)C1 |r,t:22| Show InChI InChI=1S/C24H25F2N3O6S2/c1-24(2,3)22-21(30)20(23(31)29(22)11-13-5-6-14(25)9-16(13)26)18-12-37(34,35)19-10-15(28-36(4,32)33)7-8-17(19)27-18/h5-10,20,22,28H,11-12H2,1-4H3/t20?,22-/m1/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	13	n/a	n/a	n/a	n/a	n/a	n/a
Roche Palo Alto LLC Curated by ChEMBL					Assay Description Inhibition of HSV 1b con1 NS5B polymerase assessed as [3H]UTP incorporation into acid insoluble RNA product				Bioorg Med Chem Lett 19: 5648-51 (2009) Article DOI: 10.1016/j.bmcl.2009.08.023 BindingDB Entry DOI: 10.7270/Q2T72HJM
					More data for this Ligand-Target Pair
Genome polyprotein (Hepatitis C virus (HCV))	BDBM50301917 (CHEMBL585383 | N-{3-[(5S)-5-(1,1-dimethylpropyl)-1...) Show SMILES CCC(C)(C)[C@@H]1N(Cc2ccc(F)c(C)c2)C(=O)C(C1=O)C1=Nc2ccc(NS(C)(=O)=O)cc2S(=O)(=O)C1 |r,t:23| Show InChI InChI=1S/C26H30FN3O6S2/c1-6-26(3,4)24-23(31)22(25(32)30(24)13-16-7-9-18(27)15(2)11-16)20-14-38(35,36)21-12-17(29-37(5,33)34)8-10-19(21)28-20/h7-12,22,24,29H,6,13-14H2,1-5H3/t22?,24-/m1/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	13	n/a	n/a	n/a	n/a	n/a	n/a
Roche Palo Alto LLC Curated by ChEMBL					Assay Description Inhibition of HSV 1b con1 NS5B polymerase assessed as [3H]UTP incorporation into acid insoluble RNA product				Bioorg Med Chem Lett 19: 5648-51 (2009) Article DOI: 10.1016/j.bmcl.2009.08.023 BindingDB Entry DOI: 10.7270/Q2T72HJM
					More data for this Ligand-Target Pair
Genome polyprotein (Hepatitis C virus (HCV))	BDBM50301905 (CHEMBL569361 | N-{3-[(S)-5-tert-Butyl-1-(5-fluoro-...) Show SMILES CC(C)(C)[C@@H]1N(Cc2ccc(F)cn2)C(=O)C(C1=O)C1=Nc2ccc(NS(C)(=O)=O)cc2S(=O)(=O)C1 |r,t:21| Show InChI InChI=1S/C23H25FN4O6S2/c1-23(2,3)21-20(29)19(22(30)28(21)11-15-6-5-13(24)10-25-15)17-12-36(33,34)18-9-14(27-35(4,31)32)7-8-16(18)26-17/h5-10,19,21,27H,11-12H2,1-4H3/t19?,21-/m1/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	42	n/a	n/a	n/a	n/a	n/a	n/a
Roche Palo Alto LLC Curated by ChEMBL					Assay Description Inhibition of HSV 1b con1 NS5B polymerase assessed as [3H]UTP incorporation into acid insoluble RNA product				Bioorg Med Chem Lett 19: 5648-51 (2009) Article DOI: 10.1016/j.bmcl.2009.08.023 BindingDB Entry DOI: 10.7270/Q2T72HJM
					More data for this Ligand-Target Pair
Genome polyprotein (Hepatitis C virus (HCV))	BDBM50301908 ((S)-5-tert-Butyl-1-(4-fluoro-benzyl)-3-(7-fluoro-1...) Show SMILES CC(C)(C)[C@@H]1N(Cc2ccc(F)cc2)C(=O)C(C1=O)C1=Nc2ccc(F)cc2S(=O)(=O)C1 |r,t:21| Show InChI InChI=1S/C23H22F2N2O4S/c1-23(2,3)21-20(28)19(22(29)27(21)11-13-4-6-14(24)7-5-13)17-12-32(30,31)18-10-15(25)8-9-16(18)26-17/h4-10,19,21H,11-12H2,1-3H3/t19?,21-/m1/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	338	n/a	n/a	n/a	n/a	n/a	n/a
Roche Palo Alto LLC Curated by ChEMBL					Assay Description Inhibition of HSV 1b con1 NS5B polymerase assessed as [3H]UTP incorporation into acid insoluble RNA product				Bioorg Med Chem Lett 19: 5648-51 (2009) Article DOI: 10.1016/j.bmcl.2009.08.023 BindingDB Entry DOI: 10.7270/Q2T72HJM
					More data for this Ligand-Target Pair
Genome polyprotein (Hepatitis C virus (HCV))	BDBM50301909 (3-[(S)-5-tert-Butyl-1-(4-fluoro-benzyl)-4-hydroxy-...) Show SMILES CC(C)(C)[C@@H]1N(Cc2ccc(F)cc2)C(=O)C(C1=O)C1=Nc2ccc(cc2S(=O)(=O)C1)C#N |r,t:21| Show InChI InChI=1S/C24H22FN3O4S/c1-24(2,3)22-21(29)20(23(30)28(22)12-14-4-7-16(25)8-5-14)18-13-33(31,32)19-10-15(11-26)6-9-17(19)27-18/h4-10,20,22H,12-13H2,1-3H3/t20?,22-/m1/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.20E+3	n/a	n/a	n/a	n/a	n/a	n/a
Roche Palo Alto LLC Curated by ChEMBL					Assay Description Inhibition of HSV 1b con1 NS5B polymerase assessed as [3H]UTP incorporation into acid insoluble RNA product				Bioorg Med Chem Lett 19: 5648-51 (2009) Article DOI: 10.1016/j.bmcl.2009.08.023 BindingDB Entry DOI: 10.7270/Q2T72HJM
					More data for this Ligand-Target Pair
Genome polyprotein (Hepatitis C virus (HCV))	BDBM50301910 ((S)-5-tert-Butyl-1-(4-fluoro-benzyl)-4-hydroxy-3-(...) Show SMILES CC(C)(C)[C@@H]1N(Cc2ccc(F)cc2)C(=O)C(C1=O)C1=Nc2ccc(cc2S(=O)(=O)C1)[N+]([O-])=O |r,t:21| Show InChI InChI=1S/C23H22FN3O6S/c1-23(2,3)21-20(28)19(22(29)26(21)11-13-4-6-14(24)7-5-13)17-12-34(32,33)18-10-15(27(30)31)8-9-16(18)25-17/h4-10,19,21H,11-12H2,1-3H3/t19?,21-/m1/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.80E+3	n/a	n/a	n/a	n/a	n/a	n/a
Roche Palo Alto LLC Curated by ChEMBL					Assay Description Inhibition of HSV 1b con1 NS5B polymerase assessed as [3H]UTP incorporation into acid insoluble RNA product				Bioorg Med Chem Lett 19: 5648-51 (2009) Article DOI: 10.1016/j.bmcl.2009.08.023 BindingDB Entry DOI: 10.7270/Q2T72HJM
					More data for this Ligand-Target Pair
Cytochrome P450 2C19 (Homo sapiens (Human))	BDBM50441246 (CHEMBL2431456) Show SMILES COc1c(CCc2ccc(NS(C)(=O)=O)cc2)cc(cc1C(C)(C)C)-c1ccc[nH]c1=O Show InChI InChI=1S/C25H30N2O4S/c1-25(2,3)22-16-19(21-7-6-14-26-24(21)28)15-18(23(22)31-4)11-8-17-9-12-20(13-10-17)27-32(5,29)30/h6-7,9-10,12-16,27H,8,11H2,1-5H3,(H,26,28)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	>5.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc. Curated by ChEMBL					Assay Description Inhibition of CYP2C19 (unknown origin)				J Med Chem 56: 8163-82 (2013) Article DOI: 10.1021/jm401266k BindingDB Entry DOI: 10.7270/Q2WQ0574
					More data for this Ligand-Target Pair
Cytochrome P450 2C9 (Homo sapiens (Human))	BDBM50441246 (CHEMBL2431456) Show SMILES COc1c(CCc2ccc(NS(C)(=O)=O)cc2)cc(cc1C(C)(C)C)-c1ccc[nH]c1=O Show InChI InChI=1S/C25H30N2O4S/c1-25(2,3)22-16-19(21-7-6-14-26-24(21)28)15-18(23(22)31-4)11-8-17-9-12-20(13-10-17)27-32(5,29)30/h6-7,9-10,12-16,27H,8,11H2,1-5H3,(H,26,28)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	>5.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc. Curated by ChEMBL					Assay Description Inhibition of CYP2C9 (unknown origin)				J Med Chem 56: 8163-82 (2013) Article DOI: 10.1021/jm401266k BindingDB Entry DOI: 10.7270/Q2WQ0574
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50441246 (CHEMBL2431456) Show SMILES COc1c(CCc2ccc(NS(C)(=O)=O)cc2)cc(cc1C(C)(C)C)-c1ccc[nH]c1=O Show InChI InChI=1S/C25H30N2O4S/c1-25(2,3)22-16-19(21-7-6-14-26-24(21)28)15-18(23(22)31-4)11-8-17-9-12-20(13-10-17)27-32(5,29)30/h6-7,9-10,12-16,27H,8,11H2,1-5H3,(H,26,28)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	>5.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc. Curated by ChEMBL					Assay Description Inhibition of CYP2D6 (unknown origin)				J Med Chem 56: 8163-82 (2013) Article DOI: 10.1021/jm401266k BindingDB Entry DOI: 10.7270/Q2WQ0574
					More data for this Ligand-Target Pair
Beta-2-microglobulin (Homo sapiens (Human))	BDBM52947 ((2Z,4S,4aR,5S,5aR,6R,12aS)-2-[amino(hydroxy)methyl...) Show SMILES C[C@@H]1[C@H]2[C@H](O)[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C2C(=O)c2c(O)cccc12 Show InChI InChI=1S/C22H24N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-7,10,12-15,17,25,27,32H,1-3H3,(H2,23,31)/t7-,10+,12?,13?,14+,15-,17-,22-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4.70E+4	n/a	n/a	n/a	n/a	7.4	37
University of Pavia					Assay Description Inhibition of wild type beta-m fibrillogenesis tetracycline congeners and was follow by thioflavin fluorescence assay.				J Biol Chem 286: 2121-31 (2011) Article DOI: 10.1074/jbc.M110.178376 BindingDB Entry DOI: 10.7270/Q2542M6F
					More data for this Ligand-Target Pair
Beta-2-microglobulin (Homo sapiens (Human))	BDBM92397 (4-epi-oxytetracycline) Show SMILES CN(C)[C@@H]1C2C(O)C3C(C(=O)c4c(O)cccc4[C@@]3(C)O)C(=O)[C@]2(O)C(=O)C(C(N)=O)C1=O Show InChI InChI=1S/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,10-14,17,25,28,32-33H,1-3H3,(H2,23,31)/t10?,11?,12?,13?,14-,17?,21-,22+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4.90E+4	n/a	n/a	n/a	n/a	7.4	37
University of Pavia					Assay Description Inhibition of wild type beta-m fibrillogenesis tetracycline congeners and was follow by thioflavin fluorescence assay.				J Biol Chem 286: 2121-31 (2011) Article DOI: 10.1074/jbc.M110.178376 BindingDB Entry DOI: 10.7270/Q2542M6F
					More data for this Ligand-Target Pair
Cytochrome P450 2C19 (Homo sapiens (Human))	BDBM50441245 (CHEMBL2431365) Show SMILES COc1c(\C=C\c2ccc(NS(C)(=O)=O)cc2)cc(cc1C(C)(C)C)-c1cc(F)c[nH]c1=O Show InChI InChI=1S/C25H27FN2O4S/c1-25(2,3)22-13-18(21-14-19(26)15-27-24(21)29)12-17(23(22)32-4)9-6-16-7-10-20(11-8-16)28-33(5,30)31/h6-15,28H,1-5H3,(H,27,29)/b9-6+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	>5.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc. Curated by ChEMBL					Assay Description Inhibition of CYP2C19 (unknown origin)				J Med Chem 56: 8163-82 (2013) Article DOI: 10.1021/jm401266k BindingDB Entry DOI: 10.7270/Q2WQ0574
					More data for this Ligand-Target Pair
Cytochrome P450 2C9 (Homo sapiens (Human))	BDBM50441245 (CHEMBL2431365) Show SMILES COc1c(\C=C\c2ccc(NS(C)(=O)=O)cc2)cc(cc1C(C)(C)C)-c1cc(F)c[nH]c1=O Show InChI InChI=1S/C25H27FN2O4S/c1-25(2,3)22-13-18(21-14-19(26)15-27-24(21)29)12-17(23(22)32-4)9-6-16-7-10-20(11-8-16)28-33(5,30)31/h6-15,28H,1-5H3,(H,27,29)/b9-6+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	>5.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc. Curated by ChEMBL					Assay Description Inhibition of CYP2C9 (unknown origin)				J Med Chem 56: 8163-82 (2013) Article DOI: 10.1021/jm401266k BindingDB Entry DOI: 10.7270/Q2WQ0574
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50441245 (CHEMBL2431365) Show SMILES COc1c(\C=C\c2ccc(NS(C)(=O)=O)cc2)cc(cc1C(C)(C)C)-c1cc(F)c[nH]c1=O Show InChI InChI=1S/C25H27FN2O4S/c1-25(2,3)22-13-18(21-14-19(26)15-27-24(21)29)12-17(23(22)32-4)9-6-16-7-10-20(11-8-16)28-33(5,30)31/h6-15,28H,1-5H3,(H,27,29)/b9-6+	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	>5.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc. Curated by ChEMBL					Assay Description Inhibition of CYP2D6 (unknown origin)				J Med Chem 56: 8163-82 (2013) Article DOI: 10.1021/jm401266k BindingDB Entry DOI: 10.7270/Q2WQ0574
					More data for this Ligand-Target Pair
Beta-2-microglobulin (Homo sapiens (Human))	BDBM37536 ((2E,4S,4aR,5S,5aR,6S,12aS)-2-[amino(hydroxy)methyl...) Show SMILES CN(C)[C@H]1[C@@H]2[C@@H](O)[C@H]3C(C(=O)c4c(O)cccc4[C@@]3(C)O)C(=O)[C@]2(O)C(=O)C(C(N)=O)C1=O Show InChI InChI=1S/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,10-14,17,25,28,32-33H,1-3H3,(H2,23,31)/t10?,11?,12-,13-,14+,17+,21-,22+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6.30E+4	n/a	n/a	n/a	n/a	7.4	37
University of Pavia					Assay Description Inhibition of wild type beta-m fibrillogenesis tetracycline congeners and was follow by thioflavin fluorescence assay.				J Biol Chem 286: 2121-31 (2011) Article DOI: 10.1074/jbc.M110.178376 BindingDB Entry DOI: 10.7270/Q2542M6F
					More data for this Ligand-Target Pair
Beta-2-microglobulin (Homo sapiens (Human))	BDBM55038 ((2E,4S,4aR,5S,5aR,12aS)-2-[amino(hydroxy)methylene...) Show SMILES CN(C)[C@H]1[C@@H]2[C@@H](O)[C@H]3C(C(=O)c4c(O)cccc4C3=C)C(=O)[C@]2(O)C(=O)C(C(N)=O)C1=O Show InChI InChI=1S/C22H22N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-6,10,12-15,17,25,27,32H,1H2,2-3H3,(H2,23,31)/t10-,12?,13?,14-,15+,17+,22+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6.90E+4	n/a	n/a	n/a	n/a	7.4	37
University of Pavia					Assay Description Inhibition of wild type beta-m fibrillogenesis tetracycline congeners and was follow by thioflavin fluorescence assay.				J Biol Chem 286: 2121-31 (2011) Article DOI: 10.1074/jbc.M110.178376 BindingDB Entry DOI: 10.7270/Q2542M6F
					More data for this Ligand-Target Pair
Beta-2-microglobulin (Homo sapiens (Human))	BDBM92395 (Meclocycline) Show SMILES CN(C)[C@H]1[C@@H]2[C@@H](O)[C@H]3C(C(=O)c4c(O)ccc(Cl)c4C3=C)C(=O)[C@]2(O)C(=O)C(C(N)=O)C1=O Show InChI InChI=1S/C22H21ClN2O8/c1-6-9-7(23)4-5-8(26)11(9)16(27)12-10(6)17(28)14-15(25(2)3)18(29)13(21(24)32)20(31)22(14,33)19(12)30/h4-5,10,12-15,17,26,28,33H,1H2,2-3H3,(H2,24,32)/t10-,12?,13?,14-,15+,17+,22+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	9.80E+4	n/a	n/a	n/a	n/a	7.4	37
University of Pavia					Assay Description Inhibition of wild type beta-m fibrillogenesis tetracycline congeners and was follow by thioflavin fluorescence assay.				J Biol Chem 286: 2121-31 (2011) Article DOI: 10.1074/jbc.M110.178376 BindingDB Entry DOI: 10.7270/Q2542M6F
					More data for this Ligand-Target Pair
Beta-2-microglobulin (Homo sapiens (Human))	BDBM92398 (Rolitetracycline) Show SMILES CN(C)[C@H]1[C@@H]2C[C@H]3C(C(=O)c4c(O)cccc4[C@@]3(C)O)C(=O)[C@]2(O)C(=O)C(C(=O)NCN2CCCC2)C1=O Show InChI InChI=1S/C27H33N3O8/c1-26(37)13-7-6-8-16(31)17(13)21(32)18-14(26)11-15-20(29(2)3)22(33)19(24(35)27(15,38)23(18)34)25(36)28-12-30-9-4-5-10-30/h6-8,14-15,18-20,31,37-38H,4-5,9-12H2,1-3H3,(H,28,36)/t14-,15-,18?,19?,20-,26+,27-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.36E+5	n/a	n/a	n/a	n/a	7.4	37
University of Pavia					Assay Description Inhibition of wild type beta-m fibrillogenesis tetracycline congeners and was follow by thioflavin fluorescence assay.				J Biol Chem 286: 2121-31 (2011) Article DOI: 10.1074/jbc.M110.178376 BindingDB Entry DOI: 10.7270/Q2542M6F
					More data for this Ligand-Target Pair
Beta-2-microglobulin (Homo sapiens (Human))	BDBM92399 (Anhydrochlortetracycline) Show SMILES CN(C)[C@H]1[C@@H]2Cc3c(C)c4c(Cl)ccc(O)c4c(O)c3C(=O)[C@]2(O)C(=O)C(C(N)=O)C1=O Show InChI InChI=1S/C22H21ClN2O7/c1-7-8-6-9-16(25(2)3)18(28)15(21(24)31)20(30)22(9,32)19(29)13(8)17(27)14-11(26)5-4-10(23)12(7)14/h4-5,9,15-16,26-27,32H,6H2,1-3H3,(H2,24,31)/t9-,15?,16-,22-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.36E+5	n/a	n/a	n/a	n/a	7.4	37
University of Pavia					Assay Description Inhibition of wild type beta-m fibrillogenesis tetracycline congeners and was follow by thioflavin fluorescence assay.				J Biol Chem 286: 2121-31 (2011) Article DOI: 10.1074/jbc.M110.178376 BindingDB Entry DOI: 10.7270/Q2542M6F
					More data for this Ligand-Target Pair
NADPH oxidase organizer 1 (Homo sapiens)	BDBM50614675 (CHEMBL5271171) Show SMILES Show InChI	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	UniChem		n/a	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 5 (Homo sapiens (Human))	BDBM50503349 (CHEMBL4476817) Show SMILES NC(=N)Nc1cc(cc(c1)C(F)(F)F)C1CCNCC1 Show InChI InChI=1S/C13H17F3N4/c14-13(15,16)10-5-9(8-1-3-19-4-2-8)6-11(7-10)20-12(17)18/h5-8,19H,1-4H2,(H4,17,18,20)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	n/a	3.80E+4	n/a	n/a	n/a	n/a	n/a
Beckman Research Institute of the City of Hope Curated by ChEMBL					Assay Description Binding affinity to human 15N-labeled STEP PTP domain (281 to 563 residues) expressed in Escherichia coli OD2 by 1H,15N TROSY NMR spectral analysis				J Med Chem 62: 306-316 (2019) Article DOI: 10.1021/acs.jmedchem.8b00857 BindingDB Entry DOI: 10.7270/Q2K35XWN
					More data for this Ligand-Target Pair				3D Structure (crystal)
Tyrosine-protein phosphatase non-receptor type 5 (Homo sapiens (Human))	BDBM50503349 (CHEMBL4476817) Show SMILES NC(=N)Nc1cc(cc(c1)C(F)(F)F)C1CCNCC1 Show InChI InChI=1S/C13H17F3N4/c14-13(15,16)10-5-9(8-1-3-19-4-2-8)6-11(7-10)20-12(17)18/h5-8,19H,1-4H2,(H4,17,18,20)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	n/a	8.00E+5	n/a	n/a	n/a	n/a	n/a
Beckman Research Institute of the City of Hope Curated by ChEMBL					Assay Description Binding affinity to human STEP PTP domain (281 to 563 residues) expressed in Escherichia coli BL21(DE3) by ITC				J Med Chem 62: 306-316 (2019) Article DOI: 10.1021/acs.jmedchem.8b00857 BindingDB Entry DOI: 10.7270/Q2K35XWN
					More data for this Ligand-Target Pair				3D Structure (crystal)