Compile Data Set for Download or QSAR

Found 190 hits with Last Name = 'quintero' and Initial = 'jg'   

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
Toxin B (Peptoclostridium difficile)	BDBM50454459 (CHEMBL4215036) Show SMILES Cc1ccc(NC(=O)c2ccc(CN3[C@H](Cc4ccccn4)C(=O)Nc4cc(Cl)ccc4C3=O)cc2)nc1 |r| Show InChI InChI=1S/C29H24ClN5O3/c1-18-5-12-26(32-16-18)34-27(36)20-8-6-19(7-9-20)17-35-25(15-22-4-2-3-13-31-22)28(37)33-24-14-21(30)10-11-23(24)29(35)38/h2-14,16,25H,15,17H2,1H3,(H,33,37)(H,32,34,36)/t25-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
Venenum Biodesign Curated by ChEMBL					Assay Description Inhibition of Clostridium difficile toxin B transfected in CHO cells assessed as reduction in caspase 3/7 activation pre-incubated for 1 hr before Tc...				Bioorg Med Chem Lett 28: 3601-3605 (2018) Article DOI: 10.1016/j.bmcl.2018.10.047 BindingDB Entry DOI: 10.7270/Q2KP85FQ
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK3 (Homo sapiens (Human))	BDBM50311657 (1-(9-(8-fluorochroman-4-yl)-8-oxo-8,9-dihydro-7H-p...) Show SMILES Fc1cccc2[C@@H](CCOc12)n1c2nc(ncc2[nH]c1=O)-n1cnc2ccc(cc12)C#N |r| Show InChI InChI=1S/C22H14FN7O2/c23-14-3-1-2-13-17(6-7-32-19(13)14)30-20-16(27-22(30)31)10-25-21(28-20)29-11-26-15-5-4-12(9-24)8-18(15)29/h1-5,8,10-11,17H,6-7H2,(H,27,31)/t17-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL 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
Ligand Pharmaceuticals, Inc Curated by ChEMBL					Assay Description Inhibition of human JAK3 (508-1124) by time resolved fluorescence assay				Bioorg Med Chem Lett 19: 6788-92 (2009) Article DOI: 10.1016/j.bmcl.2009.09.080 BindingDB Entry DOI: 10.7270/Q24B31G4
					More data for this Ligand-Target Pair
Toxin B (Peptoclostridium difficile)	BDBM50454459 (CHEMBL4215036) Show SMILES Cc1ccc(NC(=O)c2ccc(CN3[C@H](Cc4ccccn4)C(=O)Nc4cc(Cl)ccc4C3=O)cc2)nc1 |r| Show InChI InChI=1S/C29H24ClN5O3/c1-18-5-12-26(32-16-18)34-27(36)20-8-6-19(7-9-20)17-35-25(15-22-4-2-3-13-31-22)28(37)33-24-14-21(30)10-11-23(24)29(35)38/h2-14,16,25H,15,17H2,1H3,(H,33,37)(H,32,34,36)/t25-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
Genesis Biotechnology Group Curated by ChEMBL					Assay Description Inhibition of C-terminal 6-His tagged recombinant Clostridium difficile toxin B catalytic fragment (Met1 to Leu543 residues) assessed as reduction in...				Bioorg Med Chem Lett 28: 756-761 (2018) Article DOI: 10.1016/j.bmcl.2018.01.005 BindingDB Entry DOI: 10.7270/Q2QR50RG
					More data for this Ligand-Target Pair
Toxin B (Peptoclostridium difficile)	BDBM50507130 (CHEMBL4452983) Show SMILES Clc1ccc2c(NC(=O)[C@@H](Cc3ccccn3)N(Cc3ccc(cc3)C(=O)c3c[nH]c4cccnc34)C2=O)c1 |r| Show InChI InChI=1S/C30H22ClN5O3/c31-20-10-11-22-25(14-20)35-29(38)26(15-21-4-1-2-12-32-21)36(30(22)39)17-18-6-8-19(9-7-18)28(37)23-16-34-24-5-3-13-33-27(23)24/h1-14,16,26,34H,15,17H2,(H,35,38)/t26-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
Venenum Biodesign Curated by ChEMBL					Assay Description Inhibition of C-terminal 6-His tagged recombinant Clostridium difficile toxin B glucosyltransferase domain assessed as reduction in UDP-glucose hydro...				Bioorg Med Chem Lett 28: 3601-3605 (2018) Article DOI: 10.1016/j.bmcl.2018.10.047 BindingDB Entry DOI: 10.7270/Q2KP85FQ
					More data for this Ligand-Target Pair
Toxin B (Peptoclostridium difficile)	BDBM50454498 (CHEMBL4215657) Show SMILES COc1ccc(NC(=O)c2ccc(CN3[C@H](Cc4ccccn4)C(=O)Nc4cc(Cl)ccc4C3=O)cc2)nc1 |r| Show InChI InChI=1S/C29H24ClN5O4/c1-39-22-10-12-26(32-16-22)34-27(36)19-7-5-18(6-8-19)17-35-25(15-21-4-2-3-13-31-21)28(37)33-24-14-20(30)9-11-23(24)29(35)38/h2-14,16,25H,15,17H2,1H3,(H,33,37)(H,32,34,36)/t25-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	n/a
Genesis Biotechnology Group Curated by ChEMBL					Assay Description Inhibition of C-terminal 6-His tagged recombinant Clostridium difficile toxin B catalytic fragment (Met1 to Leu543 residues) assessed as reduction in...				Bioorg Med Chem Lett 28: 756-761 (2018) Article DOI: 10.1016/j.bmcl.2018.01.005 BindingDB Entry DOI: 10.7270/Q2QR50RG
					More data for this Ligand-Target Pair
Toxin B (Peptoclostridium difficile)	BDBM50454497 (CHEMBL4214079) Show SMILES COc1cnc(NC(=O)c2ccc(CN3[C@H](Cc4ccccn4)C(=O)Nc4cc(Cl)ccc4C3=O)cc2)nc1 |r| Show InChI InChI=1S/C28H23ClN6O4/c1-39-21-14-31-28(32-15-21)34-25(36)18-7-5-17(6-8-18)16-35-24(13-20-4-2-3-11-30-20)26(37)33-23-12-19(29)9-10-22(23)27(35)38/h2-12,14-15,24H,13,16H2,1H3,(H,33,37)(H,31,32,34,36)/t24-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	n/a
Venenum Biodesign Curated by ChEMBL					Assay Description Inhibition of Clostridium difficile toxin B transfected in CHO cells assessed as reduction in caspase 3/7 activation pre-incubated for 1 hr before Tc...				Bioorg Med Chem Lett 28: 3601-3605 (2018) Article DOI: 10.1016/j.bmcl.2018.10.047 BindingDB Entry DOI: 10.7270/Q2KP85FQ
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK3 (Homo sapiens (Human))	BDBM50311656 (2-(6-fluoro-1H-benzo[d]imidazol-1-yl)-9-(8-fluoroc...) Show SMILES Fc1ccc2ncn(-c3ncc4[nH]c(=O)n([C@@H]5CCOc6c(F)cccc56)c4n3)c2c1 |r| Show InChI InChI=1S/C21H14F2N6O2/c22-11-4-5-14-17(8-11)28(10-25-14)20-24-9-15-19(27-20)29(21(30)26-15)16-6-7-31-18-12(16)2-1-3-13(18)23/h1-5,8-10,16H,6-7H2,(H,26,30)/t16-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	n/a
Ligand Pharmaceuticals, Inc Curated by ChEMBL					Assay Description Inhibition of human JAK3 (508-1124) by time resolved fluorescence assay				Bioorg Med Chem Lett 19: 6788-92 (2009) Article DOI: 10.1016/j.bmcl.2009.09.080 BindingDB Entry DOI: 10.7270/Q24B31G4
					More data for this Ligand-Target Pair
Toxin B (Peptoclostridium difficile)	BDBM50507108 (CHEMBL4529863) Show SMILES Cc1cc(CN2[C@H](Cc3ccccn3)C(=O)Nc3cc(Cl)ccc3C2=O)ccc1C(=O)Nc1ccc(cn1)C#N |r| Show InChI InChI=1S/C30H23ClN6O3/c1-18-12-19(5-8-23(18)28(38)36-27-10-6-20(15-32)16-34-27)17-37-26(14-22-4-2-3-11-33-22)29(39)35-25-13-21(31)7-9-24(25)30(37)40/h2-13,16,26H,14,17H2,1H3,(H,35,39)(H,34,36,38)/t26-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	n/a
Venenum Biodesign Curated by ChEMBL					Assay Description Inhibition of C-terminal 6-His tagged recombinant Clostridium difficile toxin B glucosyltransferase domain assessed as reduction in UDP-glucose hydro...				Bioorg Med Chem Lett 28: 3601-3605 (2018) Article DOI: 10.1016/j.bmcl.2018.10.047 BindingDB Entry DOI: 10.7270/Q2KP85FQ
					More data for this Ligand-Target Pair
Toxin B (Peptoclostridium difficile)	BDBM50454500 (CHEMBL4212258) Show SMILES Clc1ccc2c(NC(=O)[C@@H](Cc3ccccn3)N(Cc3ccc(cc3)C(=O)Nc3ccccn3)C2=O)c1 |r| Show InChI InChI=1S/C28H22ClN5O3/c29-20-11-12-22-23(15-20)32-27(36)24(16-21-5-1-3-13-30-21)34(28(22)37)17-18-7-9-19(10-8-18)26(35)33-25-6-2-4-14-31-25/h1-15,24H,16-17H2,(H,32,36)(H,31,33,35)/t24-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	n/a
Genesis Biotechnology Group Curated by ChEMBL					Assay Description Inhibition of C-terminal 6-His tagged recombinant Clostridium difficile toxin B catalytic fragment (Met1 to Leu543 residues) assessed as reduction in...				Bioorg Med Chem Lett 28: 756-761 (2018) Article DOI: 10.1016/j.bmcl.2018.01.005 BindingDB Entry DOI: 10.7270/Q2QR50RG
					More data for this Ligand-Target Pair
Toxin B (Peptoclostridium difficile)	BDBM50507107 (CHEMBL4473557) Show SMILES Fc1ccc(NC(=O)c2ccc(CN3[C@H](Cc4ccccn4)C(=O)Nc4cc(Cl)ccc4C3=O)cc2Cl)nc1 |r| Show InChI InChI=1S/C28H20Cl2FN5O3/c29-17-5-8-21-23(12-17)34-27(38)24(13-19-3-1-2-10-32-19)36(28(21)39)15-16-4-7-20(22(30)11-16)26(37)35-25-9-6-18(31)14-33-25/h1-12,14,24H,13,15H2,(H,34,38)(H,33,35,37)/t24-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
Venenum Biodesign Curated by ChEMBL					Assay Description Inhibition of C-terminal 6-His tagged recombinant Clostridium difficile toxin B glucosyltransferase domain assessed as reduction in UDP-glucose hydro...				Bioorg Med Chem Lett 28: 3601-3605 (2018) Article DOI: 10.1016/j.bmcl.2018.10.047 BindingDB Entry DOI: 10.7270/Q2KP85FQ
					More data for this Ligand-Target Pair
Toxin B (Peptoclostridium difficile)	BDBM50507115 (CHEMBL4520413) Show SMILES COc1cnc(NC(=O)c2ccc(CN3[C@H](Cc4ccccn4)C(=O)Nc4cc(Cl)ccc4C3=O)cc2Cl)nc1 |r| Show InChI InChI=1S/C28H22Cl2N6O4/c1-40-19-13-32-28(33-14-19)35-25(37)20-7-5-16(10-22(20)30)15-36-24(12-18-4-2-3-9-31-18)26(38)34-23-11-17(29)6-8-21(23)27(36)39/h2-11,13-14,24H,12,15H2,1H3,(H,34,38)(H,32,33,35,37)/t24-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
Venenum Biodesign Curated by ChEMBL					Assay Description Inhibition of C-terminal 6-His tagged recombinant Clostridium difficile toxin B glucosyltransferase domain assessed as reduction in UDP-glucose hydro...				Bioorg Med Chem Lett 28: 3601-3605 (2018) Article DOI: 10.1016/j.bmcl.2018.10.047 BindingDB Entry DOI: 10.7270/Q2KP85FQ
					More data for this Ligand-Target Pair
Toxin B (Peptoclostridium difficile)	BDBM50507128 (CHEMBL4451752) Show SMILES Cc1cnc(NC(=O)c2ccc(CN3[C@H](Cc4ccccn4)C(=O)Nc4cc(Cl)ccc4C3=O)cc2C)nc1 |r| Show InChI InChI=1S/C29H25ClN6O3/c1-17-14-32-29(33-15-17)35-26(37)22-8-6-19(11-18(22)2)16-36-25(13-21-5-3-4-10-31-21)27(38)34-24-12-20(30)7-9-23(24)28(36)39/h3-12,14-15,25H,13,16H2,1-2H3,(H,34,38)(H,32,33,35,37)/t25-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
Venenum Biodesign Curated by ChEMBL					Assay Description Inhibition of C-terminal 6-His tagged recombinant Clostridium difficile toxin B glucosyltransferase domain assessed as reduction in UDP-glucose hydro...				Bioorg Med Chem Lett 28: 3601-3605 (2018) Article DOI: 10.1016/j.bmcl.2018.10.047 BindingDB Entry DOI: 10.7270/Q2KP85FQ
					More data for this Ligand-Target Pair
Toxin B (Peptoclostridium difficile)	BDBM50507135 (CHEMBL4470638) Show SMILES COc1cnc(NC(=O)c2ccc(CN3[C@H](Cc4ccccn4)C(=O)Nc4cc(Cl)ccc4C3=O)cc2C)nc1 |r| Show InChI InChI=1S/C29H25ClN6O4/c1-17-11-18(6-8-22(17)26(37)35-29-32-14-21(40-2)15-33-29)16-36-25(13-20-5-3-4-10-31-20)27(38)34-24-12-19(30)7-9-23(24)28(36)39/h3-12,14-15,25H,13,16H2,1-2H3,(H,34,38)(H,32,33,35,37)/t25-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
Venenum Biodesign Curated by ChEMBL					Assay Description Inhibition of C-terminal 6-His tagged recombinant Clostridium difficile toxin B glucosyltransferase domain assessed as reduction in UDP-glucose hydro...				Bioorg Med Chem Lett 28: 3601-3605 (2018) Article DOI: 10.1016/j.bmcl.2018.10.047 BindingDB Entry DOI: 10.7270/Q2KP85FQ
					More data for this Ligand-Target Pair
Toxin B (Peptoclostridium difficile)	BDBM50507134 (CHEMBL4444965) Show SMILES Cc1cnc(NC(=O)c2ccc(CN3[C@H](Cc4ccccn4)C(=O)Nc4cc(Cl)ccc4C3=O)cc2Cl)nc1 |r| Show InChI InChI=1S/C28H22Cl2N6O3/c1-16-13-32-28(33-14-16)35-25(37)20-7-5-17(10-22(20)30)15-36-24(12-19-4-2-3-9-31-19)26(38)34-23-11-18(29)6-8-21(23)27(36)39/h2-11,13-14,24H,12,15H2,1H3,(H,34,38)(H,32,33,35,37)/t24-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
Venenum Biodesign Curated by ChEMBL					Assay Description Inhibition of C-terminal 6-His tagged recombinant Clostridium difficile toxin B glucosyltransferase domain assessed as reduction in UDP-glucose hydro...				Bioorg Med Chem Lett 28: 3601-3605 (2018) Article DOI: 10.1016/j.bmcl.2018.10.047 BindingDB Entry DOI: 10.7270/Q2KP85FQ
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK2 (Homo sapiens (Human))	BDBM50311657 (1-(9-(8-fluorochroman-4-yl)-8-oxo-8,9-dihydro-7H-p...) Show SMILES Fc1cccc2[C@@H](CCOc12)n1c2nc(ncc2[nH]c1=O)-n1cnc2ccc(cc12)C#N |r| Show InChI InChI=1S/C22H14FN7O2/c23-14-3-1-2-13-17(6-7-32-19(13)14)30-20-16(27-22(30)31)10-25-21(28-20)29-11-26-15-5-4-12(9-24)8-18(15)29/h1-5,8,10-11,17H,6-7H2,(H,27,31)/t17-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia 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
Ligand Pharmaceuticals, Inc Curated by ChEMBL					Assay Description Inhibition of human JAK2 (532-1132) by time resolved fluorescence assay				Bioorg Med Chem Lett 19: 6788-92 (2009) Article DOI: 10.1016/j.bmcl.2009.09.080 BindingDB Entry DOI: 10.7270/Q24B31G4
					More data for this Ligand-Target Pair
Toxin B (Peptoclostridium difficile)	BDBM50507127 (CHEMBL4476228) Show SMILES COc1ccc(NC(=O)c2ccc(CN3[C@H](Cc4ccccn4)C(=O)Nc4cc(Cl)ccc4C3=O)cc2Cl)nc1 |r| Show InChI InChI=1S/C29H23Cl2N5O4/c1-40-20-7-10-26(33-15-20)35-27(37)21-8-5-17(12-23(21)31)16-36-25(14-19-4-2-3-11-32-19)28(38)34-24-13-18(30)6-9-22(24)29(36)39/h2-13,15,25H,14,16H2,1H3,(H,34,38)(H,33,35,37)/t25-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	5	n/a	n/a	n/a	n/a	n/a	n/a
Venenum Biodesign Curated by ChEMBL					Assay Description Inhibition of C-terminal 6-His tagged recombinant Clostridium difficile toxin B glucosyltransferase domain assessed as reduction in UDP-glucose hydro...				Bioorg Med Chem Lett 28: 3601-3605 (2018) Article DOI: 10.1016/j.bmcl.2018.10.047 BindingDB Entry DOI: 10.7270/Q2KP85FQ
					More data for this Ligand-Target Pair
Toxin B (Peptoclostridium difficile)	BDBM50507120 (CHEMBL4473443) Show SMILES COc1ccc(NC(=O)c2ccc(CN3[C@H](Cc4ccccn4)C(=O)Nc4cc(Cl)ccc4C3=O)cc2OC)nc1 |r| Show InChI InChI=1S/C30H26ClN5O5/c1-40-21-8-11-27(33-16-21)35-28(37)23-9-6-18(13-26(23)41-2)17-36-25(15-20-5-3-4-12-32-20)29(38)34-24-14-19(31)7-10-22(24)30(36)39/h3-14,16,25H,15,17H2,1-2H3,(H,34,38)(H,33,35,37)/t25-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	5	n/a	n/a	n/a	n/a	n/a	n/a
Venenum Biodesign Curated by ChEMBL					Assay Description Inhibition of C-terminal 6-His tagged recombinant Clostridium difficile toxin B glucosyltransferase domain assessed as reduction in UDP-glucose hydro...				Bioorg Med Chem Lett 28: 3601-3605 (2018) Article DOI: 10.1016/j.bmcl.2018.10.047 BindingDB Entry DOI: 10.7270/Q2KP85FQ
					More data for this Ligand-Target Pair
Toxin B (Peptoclostridium difficile)	BDBM50507105 (CHEMBL4557223) Show SMILES Cc1ccc(NC(=O)c2ccc(CN3[C@H](Cc4ccccn4)C(=O)Nc4cc(Cl)ccc4C3=O)cc2Cl)nc1 |r| Show InChI InChI=1S/C29H23Cl2N5O3/c1-17-5-10-26(33-15-17)35-27(37)21-8-6-18(12-23(21)31)16-36-25(14-20-4-2-3-11-32-20)28(38)34-24-13-19(30)7-9-22(24)29(36)39/h2-13,15,25H,14,16H2,1H3,(H,34,38)(H,33,35,37)/t25-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	5	n/a	n/a	n/a	n/a	n/a	n/a
Venenum Biodesign Curated by ChEMBL					Assay Description Inhibition of C-terminal 6-His tagged recombinant Clostridium difficile toxin B glucosyltransferase domain assessed as reduction in UDP-glucose hydro...				Bioorg Med Chem Lett 28: 3601-3605 (2018) Article DOI: 10.1016/j.bmcl.2018.10.047 BindingDB Entry DOI: 10.7270/Q2KP85FQ
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK3 (Homo sapiens (Human))	BDBM50311644 (1-(9-(2,6-difluorobenzyl)-8-oxo-8,9-dihydro-7H-pur...) Show SMILES Fc1cccc(F)c1Cn1c2nc(ncc2[nH]c1=O)-n1cnc2ccc(cc12)C#N Show InChI InChI=1S/C20H11F2N7O/c21-13-2-1-3-14(22)12(13)9-28-18-16(26-20(28)30)8-24-19(27-18)29-10-25-15-5-4-11(7-23)6-17(15)29/h1-6,8,10H,9H2,(H,26,30)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	6	n/a	n/a	n/a	n/a	n/a	n/a
Ligand Pharmaceuticals, Inc Curated by ChEMBL					Assay Description Inhibition of human JAK3 (508-1124) by time resolved fluorescence assay				Bioorg Med Chem Lett 19: 6788-92 (2009) Article DOI: 10.1016/j.bmcl.2009.09.080 BindingDB Entry DOI: 10.7270/Q24B31G4
					More data for this Ligand-Target Pair
Toxin B (Peptoclostridium difficile)	BDBM50507133 (CHEMBL4461315) Show SMILES Cn1cc(C(=O)c2ccc(CN3[C@H](Cc4ccccn4)C(=O)Nc4cc(Cl)ccc4C3=O)cc2)c2ncccc12 |r| Show InChI InChI=1S/C31H24ClN5O3/c1-36-18-24(28-26(36)6-4-14-34-28)29(38)20-9-7-19(8-10-20)17-37-27(16-22-5-2-3-13-33-22)30(39)35-25-15-21(32)11-12-23(25)31(37)40/h2-15,18,27H,16-17H2,1H3,(H,35,39)/t27-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	6	n/a	n/a	n/a	n/a	n/a	n/a
Venenum Biodesign Curated by ChEMBL					Assay Description Inhibition of C-terminal 6-His tagged recombinant Clostridium difficile toxin B glucosyltransferase domain assessed as reduction in UDP-glucose hydro...				Bioorg Med Chem Lett 28: 3601-3605 (2018) Article DOI: 10.1016/j.bmcl.2018.10.047 BindingDB Entry DOI: 10.7270/Q2KP85FQ
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK3 (Homo sapiens (Human))	BDBM50311640 (1-(8-oxo-9-(tetrahydro-2H-pyran-4-yl)-8,9-dihydro-...) Show SMILES O=c1[nH]c2cnc(nc2n1C1CCOCC1)-n1cnc2ccc(cc12)C#N Show InChI InChI=1S/C18H15N7O2/c19-8-11-1-2-13-15(7-11)24(10-21-13)17-20-9-14-16(23-17)25(18(26)22-14)12-3-5-27-6-4-12/h1-2,7,9-10,12H,3-6H2,(H,22,26)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	7	n/a	n/a	n/a	n/a	n/a	n/a
Ligand Pharmaceuticals, Inc Curated by ChEMBL					Assay Description Inhibition of human JAK3 (508-1124) by time resolved fluorescence assay				Bioorg Med Chem Lett 19: 6788-92 (2009) Article DOI: 10.1016/j.bmcl.2009.09.080 BindingDB Entry DOI: 10.7270/Q24B31G4
					More data for this Ligand-Target Pair
Toxin B (Peptoclostridium difficile)	BDBM50507136 (CHEMBL4454294) Show SMILES Cc1ccc(NC(=O)c2ccc(CN3[C@H](Cc4ccccn4)C(=O)Nc4cc(Cl)ccc4C3=O)cc2C)nc1 |r| Show InChI InChI=1S/C30H26ClN5O3/c1-18-6-11-27(33-16-18)35-28(37)23-9-7-20(13-19(23)2)17-36-26(15-22-5-3-4-12-32-22)29(38)34-25-14-21(31)8-10-24(25)30(36)39/h3-14,16,26H,15,17H2,1-2H3,(H,34,38)(H,33,35,37)/t26-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	7	n/a	n/a	n/a	n/a	n/a	n/a
Venenum Biodesign Curated by ChEMBL					Assay Description Inhibition of C-terminal 6-His tagged recombinant Clostridium difficile toxin B glucosyltransferase domain assessed as reduction in UDP-glucose hydro...				Bioorg Med Chem Lett 28: 3601-3605 (2018) Article DOI: 10.1016/j.bmcl.2018.10.047 BindingDB Entry DOI: 10.7270/Q2KP85FQ
					More data for this Ligand-Target Pair
Toxin B (Peptoclostridium difficile)	BDBM50454497 (CHEMBL4214079) Show SMILES COc1cnc(NC(=O)c2ccc(CN3[C@H](Cc4ccccn4)C(=O)Nc4cc(Cl)ccc4C3=O)cc2)nc1 |r| Show InChI InChI=1S/C28H23ClN6O4/c1-39-21-14-31-28(32-15-21)34-25(36)18-7-5-17(6-8-18)16-35-24(13-20-4-2-3-11-30-20)26(37)33-23-12-19(29)9-10-22(23)27(35)38/h2-12,14-15,24H,13,16H2,1H3,(H,33,37)(H,31,32,34,36)/t24-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	7	n/a	n/a	n/a	n/a	n/a	n/a
Genesis Biotechnology Group Curated by ChEMBL					Assay Description Inhibition of C-terminal 6-His tagged recombinant Clostridium difficile toxin B catalytic fragment (Met1 to Leu543 residues) assessed as reduction in...				Bioorg Med Chem Lett 28: 756-761 (2018) Article DOI: 10.1016/j.bmcl.2018.01.005 BindingDB Entry DOI: 10.7270/Q2QR50RG
					More data for this Ligand-Target Pair
Toxin B (Peptoclostridium difficile)	BDBM50507126 (CHEMBL4483028) Show SMILES Clc1ccc2c(NC(=O)[C@@H](Cc3ccccn3)N(Cc3ccc(cc3)C(=O)c3cccn4ccnc34)C2=O)c1 |r| Show InChI InChI=1S/C30H22ClN5O3/c31-21-10-11-23-25(16-21)34-29(38)26(17-22-4-1-2-12-32-22)36(30(23)39)18-19-6-8-20(9-7-19)27(37)24-5-3-14-35-15-13-33-28(24)35/h1-16,26H,17-18H2,(H,34,38)/t26-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	8	n/a	n/a	n/a	n/a	n/a	n/a
Venenum Biodesign Curated by ChEMBL					Assay Description Inhibition of C-terminal 6-His tagged recombinant Clostridium difficile toxin B glucosyltransferase domain assessed as reduction in UDP-glucose hydro...				Bioorg Med Chem Lett 28: 3601-3605 (2018) Article DOI: 10.1016/j.bmcl.2018.10.047 BindingDB Entry DOI: 10.7270/Q2KP85FQ
					More data for this Ligand-Target Pair
Toxin B (Peptoclostridium difficile)	BDBM50507113 (CHEMBL4436890) Show SMILES Cc1cc(CN2[C@H](Cc3ccccn3)C(=O)Nc3cc(Cl)ccc3C2=O)ccc1C(=O)Nc1ccc(F)cn1 |r| Show InChI InChI=1S/C29H23ClFN5O3/c1-17-12-18(5-8-22(17)27(37)35-26-10-7-20(31)15-33-26)16-36-25(14-21-4-2-3-11-32-21)28(38)34-24-13-19(30)6-9-23(24)29(36)39/h2-13,15,25H,14,16H2,1H3,(H,34,38)(H,33,35,37)/t25-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	8	n/a	n/a	n/a	n/a	n/a	n/a
Venenum Biodesign Curated by ChEMBL					Assay Description Inhibition of C-terminal 6-His tagged recombinant Clostridium difficile toxin B glucosyltransferase domain assessed as reduction in UDP-glucose hydro...				Bioorg Med Chem Lett 28: 3601-3605 (2018) Article DOI: 10.1016/j.bmcl.2018.10.047 BindingDB Entry DOI: 10.7270/Q2KP85FQ
					More data for this Ligand-Target Pair
Toxin B (Peptoclostridium difficile)	BDBM50507114 (CHEMBL4553525) Show SMILES Clc1ccc2c(NC(=O)[C@@H](Cc3ccccn3)N(Cc3ccc(C(=O)Nc4ccc(cn4)C#N)c(Cl)c3)C2=O)c1 |r| Show InChI InChI=1S/C29H20Cl2N6O3/c30-19-6-8-22-24(12-19)35-28(39)25(13-20-3-1-2-10-33-20)37(29(22)40)16-17-4-7-21(23(31)11-17)27(38)36-26-9-5-18(14-32)15-34-26/h1-12,15,25H,13,16H2,(H,35,39)(H,34,36,38)/t25-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	8	n/a	n/a	n/a	n/a	n/a	n/a
Venenum Biodesign Curated by ChEMBL					Assay Description Inhibition of C-terminal 6-His tagged recombinant Clostridium difficile toxin B glucosyltransferase domain assessed as reduction in UDP-glucose hydro...				Bioorg Med Chem Lett 28: 3601-3605 (2018) Article DOI: 10.1016/j.bmcl.2018.10.047 BindingDB Entry DOI: 10.7270/Q2KP85FQ
					More data for this Ligand-Target Pair
Toxin B (Peptoclostridium difficile)	BDBM50507116 (CHEMBL4452876) Show SMILES Cc1cnc(NC(=O)c2ccc(CN3[C@H](Cc4ccccn4)C(=O)Nc4cc(Cl)ccc4C3=O)cc2Cl)cn1 |r| Show InChI InChI=1S/C28H22Cl2N6O3/c1-16-13-33-25(14-32-16)35-26(37)20-7-5-17(10-22(20)30)15-36-24(12-19-4-2-3-9-31-19)27(38)34-23-11-18(29)6-8-21(23)28(36)39/h2-11,13-14,24H,12,15H2,1H3,(H,34,38)(H,33,35,37)/t24-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	9	n/a	n/a	n/a	n/a	n/a	n/a
Venenum Biodesign Curated by ChEMBL					Assay Description Inhibition of C-terminal 6-His tagged recombinant Clostridium difficile toxin B glucosyltransferase domain assessed as reduction in UDP-glucose hydro...				Bioorg Med Chem Lett 28: 3601-3605 (2018) Article DOI: 10.1016/j.bmcl.2018.10.047 BindingDB Entry DOI: 10.7270/Q2KP85FQ
					More data for this Ligand-Target Pair
Toxin B (Peptoclostridium difficile)	BDBM50454486 (CHEMBL4203819) Show SMILES Clc1ccc2c(NC(=O)[C@@H](Cc3cccnc3)N(Cc3ccc(cc3)C(=O)Nc3ccccn3)C2=O)c1 |r| Show InChI InChI=1S/C28H22ClN5O3/c29-21-10-11-22-23(15-21)32-27(36)24(14-19-4-3-12-30-16-19)34(28(22)37)17-18-6-8-20(9-7-18)26(35)33-25-5-1-2-13-31-25/h1-13,15-16,24H,14,17H2,(H,32,36)(H,31,33,35)/t24-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	9	n/a	n/a	n/a	n/a	n/a	n/a
Genesis Biotechnology Group Curated by ChEMBL					Assay Description Inhibition of C-terminal 6-His tagged recombinant Clostridium difficile toxin B catalytic fragment (Met1 to Leu543 residues) assessed as reduction in...				Bioorg Med Chem Lett 28: 756-761 (2018) Article DOI: 10.1016/j.bmcl.2018.01.005 BindingDB Entry DOI: 10.7270/Q2QR50RG
					More data for this Ligand-Target Pair
Toxin B (Peptoclostridium difficile)	BDBM50507119 (CHEMBL4441033) Show SMILES COc1cc(CN2[C@H](Cc3ccccn3)C(=O)Nc3cc(Cl)ccc3C2=O)ccc1C(=O)Nc1ccc(C)cn1 |r| Show InChI InChI=1S/C30H26ClN5O4/c1-18-6-11-27(33-16-18)35-28(37)23-9-7-19(13-26(23)40-2)17-36-25(15-21-5-3-4-12-32-21)29(38)34-24-14-20(31)8-10-22(24)30(36)39/h3-14,16,25H,15,17H2,1-2H3,(H,34,38)(H,33,35,37)/t25-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	9	n/a	n/a	n/a	n/a	n/a	n/a
Venenum Biodesign Curated by ChEMBL					Assay Description Inhibition of C-terminal 6-His tagged recombinant Clostridium difficile toxin B glucosyltransferase domain assessed as reduction in UDP-glucose hydro...				Bioorg Med Chem Lett 28: 3601-3605 (2018) Article DOI: 10.1016/j.bmcl.2018.10.047 BindingDB Entry DOI: 10.7270/Q2KP85FQ
					More data for this Ligand-Target Pair
Toxin B (Peptoclostridium difficile)	BDBM50507106 (CHEMBL4472977) Show SMILES COc1ccc(NC(=O)c2ccc(CN3[C@H](Cc4ccccn4)C(=O)Nc4cc(Cl)ccc4C3=O)cc2C)nc1 |r| Show InChI InChI=1S/C30H26ClN5O4/c1-18-13-19(6-9-23(18)28(37)35-27-11-8-22(40-2)16-33-27)17-36-26(15-21-5-3-4-12-32-21)29(38)34-25-14-20(31)7-10-24(25)30(36)39/h3-14,16,26H,15,17H2,1-2H3,(H,34,38)(H,33,35,37)/t26-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
Venenum Biodesign Curated by ChEMBL					Assay Description Inhibition of C-terminal 6-His tagged recombinant Clostridium difficile toxin B glucosyltransferase domain assessed as reduction in UDP-glucose hydro...				Bioorg Med Chem Lett 28: 3601-3605 (2018) Article DOI: 10.1016/j.bmcl.2018.10.047 BindingDB Entry DOI: 10.7270/Q2KP85FQ
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK3 (Homo sapiens (Human))	BDBM50311639 (2-(6-chloro-1H-benzo[d]imidazol-1-yl)-9-(tetrahydr...) Show SMILES Clc1ccc2ncn(-c3ncc4[nH]c(=O)n(C5CCOCC5)c4n3)c2c1 Show InChI InChI=1S/C17H15ClN6O2/c18-10-1-2-12-14(7-10)23(9-20-12)16-19-8-13-15(22-16)24(17(25)21-13)11-3-5-26-6-4-11/h1-2,7-9,11H,3-6H2,(H,21,25)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	14	n/a	n/a	n/a	n/a	n/a	n/a
Ligand Pharmaceuticals, Inc Curated by ChEMBL					Assay Description Inhibition of human JAK3 (508-1124) by time resolved fluorescence assay				Bioorg Med Chem Lett 19: 6788-92 (2009) Article DOI: 10.1016/j.bmcl.2009.09.080 BindingDB Entry DOI: 10.7270/Q24B31G4
					More data for this Ligand-Target Pair
Toxin B (Peptoclostridium difficile)	BDBM50507129 (CHEMBL4456814) Show SMILES COc1cc(CN2[C@H](Cc3ccccn3)C(=O)Nc3cc(Cl)ccc3C2=O)ccc1C(=O)Nc1ccc(F)cn1 |r| Show InChI InChI=1S/C29H23ClFN5O4/c1-40-25-12-17(5-8-22(25)27(37)35-26-10-7-19(31)15-33-26)16-36-24(14-20-4-2-3-11-32-20)28(38)34-23-13-18(30)6-9-21(23)29(36)39/h2-13,15,24H,14,16H2,1H3,(H,34,38)(H,33,35,37)/t24-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	14	n/a	n/a	n/a	n/a	n/a	n/a
Venenum Biodesign Curated by ChEMBL					Assay Description Inhibition of C-terminal 6-His tagged recombinant Clostridium difficile toxin B glucosyltransferase domain assessed as reduction in UDP-glucose hydro...				Bioorg Med Chem Lett 28: 3601-3605 (2018) Article DOI: 10.1016/j.bmcl.2018.10.047 BindingDB Entry DOI: 10.7270/Q2KP85FQ
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK3 (Homo sapiens (Human))	BDBM50311655 (2-(6-chloro-1H-benzo[d]imidazol-1-yl)-9-(8-fluoroc...) Show SMILES Fc1cccc2[C@@H](CCOc12)n1c2nc(ncc2[nH]c1=O)-n1cnc2ccc(Cl)cc12 |r| Show InChI InChI=1S/C21H14ClFN6O2/c22-11-4-5-14-17(8-11)28(10-25-14)20-24-9-15-19(27-20)29(21(30)26-15)16-6-7-31-18-12(16)2-1-3-13(18)23/h1-5,8-10,16H,6-7H2,(H,26,30)/t16-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	15	n/a	n/a	n/a	n/a	n/a	n/a
Ligand Pharmaceuticals, Inc Curated by ChEMBL					Assay Description Inhibition of human JAK3 (508-1124) by time resolved fluorescence assay				Bioorg Med Chem Lett 19: 6788-92 (2009) Article DOI: 10.1016/j.bmcl.2009.09.080 BindingDB Entry DOI: 10.7270/Q24B31G4
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK3 (Homo sapiens (Human))	BDBM50311642 (1-(9-(2,3-difluorobenzyl)-8-oxo-8,9-dihydro-7H-pur...) Show SMILES Fc1cccc(Cn2c3nc(ncc3[nH]c2=O)-n2cnc3ccc(cc23)C#N)c1F Show InChI InChI=1S/C20H11F2N7O/c21-13-3-1-2-12(17(13)22)9-28-18-15(26-20(28)30)8-24-19(27-18)29-10-25-14-5-4-11(7-23)6-16(14)29/h1-6,8,10H,9H2,(H,26,30)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	17	n/a	n/a	n/a	n/a	n/a	n/a
Ligand Pharmaceuticals, Inc Curated by ChEMBL					Assay Description Inhibition of human JAK3 (508-1124) by time resolved fluorescence assay				Bioorg Med Chem Lett 19: 6788-92 (2009) Article DOI: 10.1016/j.bmcl.2009.09.080 BindingDB Entry DOI: 10.7270/Q24B31G4
					More data for this Ligand-Target Pair
Toxin B (Peptoclostridium difficile)	BDBM50454504 (CHEMBL4210388) Show SMILES Clc1ccc2c(NC(=O)[C@@H](Cc3cccnc3)N(Cc3ccc(cc3)C(=O)Nc3ncccn3)C2=O)c1 |r| Show InChI InChI=1S/C27H21ClN6O3/c28-20-8-9-21-22(14-20)32-25(36)23(13-18-3-1-10-29-15-18)34(26(21)37)16-17-4-6-19(7-5-17)24(35)33-27-30-11-2-12-31-27/h1-12,14-15,23H,13,16H2,(H,32,36)(H,30,31,33,35)/t23-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	18	n/a	n/a	n/a	n/a	n/a	n/a
Genesis Biotechnology Group Curated by ChEMBL					Assay Description Inhibition of C-terminal 6-His tagged recombinant Clostridium difficile toxin B catalytic fragment (Met1 to Leu543 residues) assessed as reduction in...				Bioorg Med Chem Lett 28: 756-761 (2018) Article DOI: 10.1016/j.bmcl.2018.01.005 BindingDB Entry DOI: 10.7270/Q2QR50RG
					More data for this Ligand-Target Pair
Toxin B (Peptoclostridium difficile)	BDBM50507112 (CHEMBL4547929) Show SMILES FC(F)(F)c1ccc(NC(=O)c2ccc(CN3[C@H](Cc4ccccn4)C(=O)Nc4cc(Cl)ccc4C3=O)cc2Cl)nc1 |r| Show InChI InChI=1S/C29H20Cl2F3N5O3/c30-18-6-8-21-23(12-18)37-27(41)24(13-19-3-1-2-10-35-19)39(28(21)42)15-16-4-7-20(22(31)11-16)26(40)38-25-9-5-17(14-36-25)29(32,33)34/h1-12,14,24H,13,15H2,(H,37,41)(H,36,38,40)/t24-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	18	n/a	n/a	n/a	n/a	n/a	n/a
Venenum Biodesign Curated by ChEMBL					Assay Description Inhibition of C-terminal 6-His tagged recombinant Clostridium difficile toxin B glucosyltransferase domain assessed as reduction in UDP-glucose hydro...				Bioorg Med Chem Lett 28: 3601-3605 (2018) Article DOI: 10.1016/j.bmcl.2018.10.047 BindingDB Entry DOI: 10.7270/Q2KP85FQ
					More data for this Ligand-Target Pair
Toxin B (Peptoclostridium difficile)	BDBM50507118 (CHEMBL4456808) Show SMILES Cc1cc(CN2[C@H](Cc3ccccn3)C(=O)Nc3cc(Cl)ccc3C2=O)ccc1C(=O)Nc1ccc(cn1)C(F)(F)F |r| Show InChI InChI=1S/C30H23ClF3N5O3/c1-17-12-18(5-8-22(17)27(40)38-26-10-6-19(15-36-26)30(32,33)34)16-39-25(14-21-4-2-3-11-35-21)28(41)37-24-13-20(31)7-9-23(24)29(39)42/h2-13,15,25H,14,16H2,1H3,(H,37,41)(H,36,38,40)/t25-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	20	n/a	n/a	n/a	n/a	n/a	n/a
Venenum Biodesign Curated by ChEMBL					Assay Description Inhibition of C-terminal 6-His tagged recombinant Clostridium difficile toxin B glucosyltransferase domain assessed as reduction in UDP-glucose hydro...				Bioorg Med Chem Lett 28: 3601-3605 (2018) Article DOI: 10.1016/j.bmcl.2018.10.047 BindingDB Entry DOI: 10.7270/Q2KP85FQ
					More data for this Ligand-Target Pair
Toxin B (Peptoclostridium difficile)	BDBM50507117 (CHEMBL4591470) Show SMILES COc1cnc(NC(=O)c2ccc(CN3[C@H](Cc4ccccn4)C(=O)Nc4cc(Cl)ccc4C3=O)cc2Cl)cn1 |r| Show InChI InChI=1S/C28H22Cl2N6O4/c1-40-25-14-32-24(13-33-25)35-26(37)19-7-5-16(10-21(19)30)15-36-23(12-18-4-2-3-9-31-18)27(38)34-22-11-17(29)6-8-20(22)28(36)39/h2-11,13-14,23H,12,15H2,1H3,(H,34,38)(H,32,35,37)/t23-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	21	n/a	n/a	n/a	n/a	n/a	n/a
Venenum Biodesign Curated by ChEMBL					Assay Description Inhibition of C-terminal 6-His tagged recombinant Clostridium difficile toxin B glucosyltransferase domain assessed as reduction in UDP-glucose hydro...				Bioorg Med Chem Lett 28: 3601-3605 (2018) Article DOI: 10.1016/j.bmcl.2018.10.047 BindingDB Entry DOI: 10.7270/Q2KP85FQ
					More data for this Ligand-Target Pair
Toxin B (Peptoclostridium difficile)	BDBM50507105 (CHEMBL4557223) Show SMILES Cc1ccc(NC(=O)c2ccc(CN3[C@H](Cc4ccccn4)C(=O)Nc4cc(Cl)ccc4C3=O)cc2Cl)nc1 |r| Show InChI InChI=1S/C29H23Cl2N5O3/c1-17-5-10-26(33-15-17)35-27(37)21-8-6-18(12-23(21)31)16-36-25(14-20-4-2-3-11-32-20)28(38)34-24-13-19(30)7-9-22(24)29(36)39/h2-13,15,25H,14,16H2,1H3,(H,34,38)(H,33,35,37)/t25-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	24	n/a	n/a	n/a	n/a	n/a	n/a
Venenum Biodesign Curated by ChEMBL					Assay Description Inhibition of Clostridium difficile toxin B transfected in CHO cells assessed as reduction in caspase 3/7 activation pre-incubated for 1 hr before Tc...				Bioorg Med Chem Lett 28: 3601-3605 (2018) Article DOI: 10.1016/j.bmcl.2018.10.047 BindingDB Entry DOI: 10.7270/Q2KP85FQ
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK2 (Homo sapiens (Human))	BDBM50311656 (2-(6-fluoro-1H-benzo[d]imidazol-1-yl)-9-(8-fluoroc...) Show SMILES Fc1ccc2ncn(-c3ncc4[nH]c(=O)n([C@@H]5CCOc6c(F)cccc56)c4n3)c2c1 |r| Show InChI InChI=1S/C21H14F2N6O2/c22-11-4-5-14-17(8-11)28(10-25-14)20-24-9-15-19(27-20)29(21(30)26-15)16-6-7-31-18-12(16)2-1-3-13(18)23/h1-5,8-10,16H,6-7H2,(H,26,30)/t16-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	26	n/a	n/a	n/a	n/a	n/a	n/a
Ligand Pharmaceuticals, Inc Curated by ChEMBL					Assay Description Inhibition of human JAK2 (532-1132) by time resolved fluorescence assay				Bioorg Med Chem Lett 19: 6788-92 (2009) Article DOI: 10.1016/j.bmcl.2009.09.080 BindingDB Entry DOI: 10.7270/Q24B31G4
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK2 (Homo sapiens (Human))	BDBM50311644 (1-(9-(2,6-difluorobenzyl)-8-oxo-8,9-dihydro-7H-pur...) Show SMILES Fc1cccc(F)c1Cn1c2nc(ncc2[nH]c1=O)-n1cnc2ccc(cc12)C#N Show InChI InChI=1S/C20H11F2N7O/c21-13-2-1-3-14(22)12(13)9-28-18-16(26-20(28)30)8-24-19(27-18)29-10-25-15-5-4-11(7-23)6-17(15)29/h1-6,8,10H,9H2,(H,26,30)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	28	n/a	n/a	n/a	n/a	n/a	n/a
Ligand Pharmaceuticals, Inc Curated by ChEMBL					Assay Description Inhibition of human JAK2 (532-1132) by time resolved fluorescence assay				Bioorg Med Chem Lett 19: 6788-92 (2009) Article DOI: 10.1016/j.bmcl.2009.09.080 BindingDB Entry DOI: 10.7270/Q24B31G4
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK3 (Homo sapiens (Human))	BDBM50311653 ((R)-2-(1H-benzo[d]imidazol-1-yl)-9-(8-fluorochroma...) Show SMILES Fc1cccc2[C@@H](CCOc12)n1c2nc(ncc2[nH]c1=O)-n1cnc2ccccc12 |r| Show InChI InChI=1S/C21H15FN6O2/c22-13-5-3-4-12-16(8-9-30-18(12)13)28-19-15(25-21(28)29)10-23-20(26-19)27-11-24-14-6-1-2-7-17(14)27/h1-7,10-11,16H,8-9H2,(H,25,29)/t16-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	28	n/a	n/a	n/a	n/a	n/a	n/a
Ligand Pharmaceuticals, Inc Curated by ChEMBL					Assay Description Inhibition of human JAK3 (508-1124) by time resolved fluorescence assay				Bioorg Med Chem Lett 19: 6788-92 (2009) Article DOI: 10.1016/j.bmcl.2009.09.080 BindingDB Entry DOI: 10.7270/Q24B31G4
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK3 (Homo sapiens (Human))	BDBM50311648 ((+/-)-2-(1H-benzo[d]imidazol-1-yl)-9-(6-fluorochro...) Show SMILES Fc1ccc2OCCC(c2c1)n1c2nc(ncc2[nH]c1=O)-n1cnc2ccccc12 Show InChI InChI=1S/C21H15FN6O2/c22-12-5-6-18-13(9-12)16(7-8-30-18)28-19-15(25-21(28)29)10-23-20(26-19)27-11-24-14-3-1-2-4-17(14)27/h1-6,9-11,16H,7-8H2,(H,25,29)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	28	n/a	n/a	n/a	n/a	n/a	n/a
Ligand Pharmaceuticals, Inc Curated by ChEMBL					Assay Description Inhibition of human JAK3 (508-1124) by time resolved fluorescence assay				Bioorg Med Chem Lett 19: 6788-92 (2009) Article DOI: 10.1016/j.bmcl.2009.09.080 BindingDB Entry DOI: 10.7270/Q24B31G4
					More data for this Ligand-Target Pair
Toxin B (Peptoclostridium difficile)	BDBM50507135 (CHEMBL4470638) Show SMILES COc1cnc(NC(=O)c2ccc(CN3[C@H](Cc4ccccn4)C(=O)Nc4cc(Cl)ccc4C3=O)cc2C)nc1 |r| Show InChI InChI=1S/C29H25ClN6O4/c1-17-11-18(6-8-22(17)26(37)35-29-32-14-21(40-2)15-33-29)16-36-25(13-20-5-3-4-10-31-20)27(38)34-24-12-19(30)7-9-23(24)28(36)39/h3-12,14-15,25H,13,16H2,1-2H3,(H,34,38)(H,32,33,35,37)/t25-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	29	n/a	n/a	n/a	n/a	n/a	n/a
Venenum Biodesign Curated by ChEMBL					Assay Description Inhibition of Clostridium difficile toxin B transfected in CHO cells assessed as reduction in caspase 3/7 activation pre-incubated for 1 hr before Tc...				Bioorg Med Chem Lett 28: 3601-3605 (2018) Article DOI: 10.1016/j.bmcl.2018.10.047 BindingDB Entry DOI: 10.7270/Q2KP85FQ
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK3 (Homo sapiens (Human))	BDBM50311651 ((+/-)-2-(1H-benzo[d]imidazol-1-yl)-9-(8-fluorochro...) Show SMILES Fc1cccc2C(CCOc12)n1c2nc(ncc2[nH]c1=O)-n1cnc2ccccc12 Show InChI InChI=1S/C21H15FN6O2/c22-13-5-3-4-12-16(8-9-30-18(12)13)28-19-15(25-21(28)29)10-23-20(26-19)27-11-24-14-6-1-2-7-17(14)27/h1-7,10-11,16H,8-9H2,(H,25,29)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	30	n/a	n/a	n/a	n/a	n/a	n/a
Ligand Pharmaceuticals, Inc Curated by ChEMBL					Assay Description Inhibition of human JAK3 (508-1124) by time resolved fluorescence assay				Bioorg Med Chem Lett 19: 6788-92 (2009) Article DOI: 10.1016/j.bmcl.2009.09.080 BindingDB Entry DOI: 10.7270/Q24B31G4
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK3 (Homo sapiens (Human))	BDBM50311638 (2-(6-fluoro-1H-benzo[d]imidazol-1-yl)-9-(tetrahydr...) Show SMILES Fc1ccc2ncn(-c3ncc4[nH]c(=O)n(C5CCOCC5)c4n3)c2c1 Show InChI InChI=1S/C17H15FN6O2/c18-10-1-2-12-14(7-10)23(9-20-12)16-19-8-13-15(22-16)24(17(25)21-13)11-3-5-26-6-4-11/h1-2,7-9,11H,3-6H2,(H,21,25)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	38	n/a	n/a	n/a	n/a	n/a	n/a
Ligand Pharmaceuticals, Inc Curated by ChEMBL					Assay Description Inhibition of human JAK3 (508-1124) by time resolved fluorescence assay				Bioorg Med Chem Lett 19: 6788-92 (2009) Article DOI: 10.1016/j.bmcl.2009.09.080 BindingDB Entry DOI: 10.7270/Q24B31G4
					More data for this Ligand-Target Pair
Toxin B (Peptoclostridium difficile)	BDBM50507109 (CHEMBL4530206) Show SMILES Cc1ccc(nc1)C(=O)c1ccc(CN2[C@H](Cc3ccccn3)C(=O)Nc3cc(Cl)ccc3C2=O)cc1 |r| Show InChI InChI=1S/C29H23ClN4O3/c1-18-5-12-24(32-16-18)27(35)20-8-6-19(7-9-20)17-34-26(15-22-4-2-3-13-31-22)28(36)33-25-14-21(30)10-11-23(25)29(34)37/h2-14,16,26H,15,17H2,1H3,(H,33,36)/t26-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	38	n/a	n/a	n/a	n/a	n/a	n/a
Venenum Biodesign Curated by ChEMBL					Assay Description Inhibition of C-terminal 6-His tagged recombinant Clostridium difficile toxin B glucosyltransferase domain assessed as reduction in UDP-glucose hydro...				Bioorg Med Chem Lett 28: 3601-3605 (2018) Article DOI: 10.1016/j.bmcl.2018.10.047 BindingDB Entry DOI: 10.7270/Q2KP85FQ
					More data for this Ligand-Target Pair
Toxin B (Peptoclostridium difficile)	BDBM50507121 (CHEMBL4589634) Show SMILES COc1cc(CN2[C@H](Cc3ccccn3)C(=O)Nc3cc(Cl)ccc3C2=O)ccc1C(=O)Nc1ccc(cn1)C(F)(F)F |r| Show InChI InChI=1S/C30H23ClF3N5O4/c1-43-25-12-17(5-8-22(25)27(40)38-26-10-6-18(15-36-26)30(32,33)34)16-39-24(14-20-4-2-3-11-35-20)28(41)37-23-13-19(31)7-9-21(23)29(39)42/h2-13,15,24H,14,16H2,1H3,(H,37,41)(H,36,38,40)/t24-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	41	n/a	n/a	n/a	n/a	n/a	n/a
Venenum Biodesign Curated by ChEMBL					Assay Description Inhibition of C-terminal 6-His tagged recombinant Clostridium difficile toxin B glucosyltransferase domain assessed as reduction in UDP-glucose hydro...				Bioorg Med Chem Lett 28: 3601-3605 (2018) Article DOI: 10.1016/j.bmcl.2018.10.047 BindingDB Entry DOI: 10.7270/Q2KP85FQ
					More data for this Ligand-Target Pair
Toxin B (Peptoclostridium difficile)	BDBM50454503 (CHEMBL4211420) Show SMILES Clc1ccc2c(NC(=O)[C@@H](Cc3cccnc3)N(Cc3ccc(cc3)C(=O)Nc3nccs3)C2=O)c1 |r| Show InChI InChI=1S/C26H20ClN5O3S/c27-19-7-8-20-21(13-19)30-24(34)22(12-17-2-1-9-28-14-17)32(25(20)35)15-16-3-5-18(6-4-16)23(33)31-26-29-10-11-36-26/h1-11,13-14,22H,12,15H2,(H,30,34)(H,29,31,33)/t22-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	42	n/a	n/a	n/a	n/a	n/a	n/a
Genesis Biotechnology Group Curated by ChEMBL					Assay Description Inhibition of C-terminal 6-His tagged recombinant Clostridium difficile toxin B catalytic fragment (Met1 to Leu543 residues) assessed as reduction in...				Bioorg Med Chem Lett 28: 756-761 (2018) Article DOI: 10.1016/j.bmcl.2018.01.005 BindingDB Entry DOI: 10.7270/Q2QR50RG
					More data for this Ligand-Target Pair
Toxin B (Peptoclostridium difficile)	BDBM50454498 (CHEMBL4215657) Show SMILES COc1ccc(NC(=O)c2ccc(CN3[C@H](Cc4ccccn4)C(=O)Nc4cc(Cl)ccc4C3=O)cc2)nc1 |r| Show InChI InChI=1S/C29H24ClN5O4/c1-39-22-10-12-26(32-16-22)34-27(36)19-7-5-18(6-8-19)17-35-25(15-21-4-2-3-13-31-21)28(37)33-24-14-20(30)9-11-23(24)29(35)38/h2-14,16,25H,15,17H2,1H3,(H,33,37)(H,32,34,36)/t25-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	43	n/a	n/a	n/a	n/a	n/a	n/a
Genesis Biotechnology Group Curated by ChEMBL					Assay Description Inhibition of Clostridium difficile toxin B transfected in CHO cells assessed as reduction in caspase 3/7 activation pre-incubated for 1 hr before Tc...				Bioorg Med Chem Lett 28: 756-761 (2018) Article DOI: 10.1016/j.bmcl.2018.01.005 BindingDB Entry DOI: 10.7270/Q2QR50RG
					More data for this Ligand-Target Pair

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