Compile Data Set for Download or QSAR

Found 195 hits with Last Name = 'stroke' and Initial = 'il'   

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
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)	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
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)	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)	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
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)	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)	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
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)	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)	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)	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
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)	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
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)	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)	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)	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)	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)	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
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
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)	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
Orexin receptor type 2 (Homo sapiens (Human))	BDBM50413094 (CHEMBL486116) Show SMILES COc1ccc(OCCN(CC(=O)NCc2ccccc2)Cc2ccc(F)c(F)c2)cc1OC Show InChI InChI=1S/C26H28F2N2O4/c1-32-24-11-9-21(15-25(24)33-2)34-13-12-30(17-20-8-10-22(27)23(28)14-20)18-26(31)29-16-19-6-4-3-5-7-19/h3-11,14-15H,12-13,16-18H2,1-2H3,(H,29,31)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	18.6	n/a	n/a	n/a	n/a	n/a	n/a
Pharmacopeia, Inc. Curated by ChEMBL					Assay Description Antagonist activity at human OX2 receptor expressed in HEK293 cells assessed as inhibition of human orexin-A-stimulated calcium release by FLIPR assa...				Bioorg Med Chem Lett 18: 5420-3 (2008) Article DOI: 10.1016/j.bmcl.2008.09.038 BindingDB Entry DOI: 10.7270/Q27082N5
					More data for this Ligand-Target Pair
Orexin receptor type 2 (Homo sapiens (Human))	BDBM50413093 (CHEMBL528990) Show SMILES COc1ccc(OCCN(CC(=O)NCc2ccccc2)Cc2ccc(F)cc2)cc1OC Show InChI InChI=1S/C26H29FN2O4/c1-31-24-13-12-23(16-25(24)32-2)33-15-14-29(18-21-8-10-22(27)11-9-21)19-26(30)28-17-20-6-4-3-5-7-20/h3-13,16H,14-15,17-19H2,1-2H3,(H,28,30)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	19.5	n/a	n/a	n/a	n/a	n/a	n/a
Pharmacopeia, Inc. Curated by ChEMBL					Assay Description Antagonist activity at human OX2 receptor expressed in HEK293 cells assessed as inhibition of human orexin-A-stimulated calcium release by FLIPR assa...				Bioorg Med Chem Lett 18: 5420-3 (2008) Article DOI: 10.1016/j.bmcl.2008.09.038 BindingDB Entry DOI: 10.7270/Q27082N5
					More data for this Ligand-Target Pair
C-X-C chemokine receptor type 3 (Homo sapiens (Human))	BDBM50175173 (4-(4-((2,4-dichlorophenethyl)carbamoyl)-2-(3-chlor...) Show SMILES CCNC(=O)N1CCCN(CC1)c1ccc(cc1NC(=O)c1cccc(Cl)c1)C(=O)NCCc1ccc(Cl)cc1Cl Show InChI InChI=1S/C30H32Cl3N5O3/c1-2-34-30(41)38-14-4-13-37(15-16-38)27-10-8-22(18-26(27)36-29(40)21-5-3-6-23(31)17-21)28(39)35-12-11-20-7-9-24(32)19-25(20)33/h3,5-10,17-19H,2,4,11-16H2,1H3,(H,34,41)(H,35,39)(H,36,40)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	20	n/a	n/a	n/a	n/a	n/a	n/a
Pharmacopeia Drug Discovery, Inc. Curated by ChEMBL					Assay Description Inhibition of CXCL10(IP-10)-stimulated calcium release in HEK293 cells expressing recombinant human CXCR3 and chimeric G protein Gqi5				Bioorg Med Chem Lett 16: 200-3 (2005) Article DOI: 10.1016/j.bmcl.2005.09.020 BindingDB Entry DOI: 10.7270/Q29Z94GD
					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
Orexin receptor type 2 (Homo sapiens (Human))	BDBM50413092 (CHEMBL519258) Show SMILES COc1ccc(OCCN(CC(=O)NCc2ccccc2)Cc2ccccc2)cc1OC Show InChI InChI=1S/C26H30N2O4/c1-30-24-14-13-23(17-25(24)31-2)32-16-15-28(19-22-11-7-4-8-12-22)20-26(29)27-18-21-9-5-3-6-10-21/h3-14,17H,15-16,18-20H2,1-2H3,(H,27,29)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	25.1	n/a	n/a	n/a	n/a	n/a	n/a
Pharmacopeia, Inc. Curated by ChEMBL					Assay Description Antagonist activity at human OX2 receptor expressed in HEK293 cells assessed as inhibition of human orexin-A-stimulated calcium release by FLIPR assa...				Bioorg Med Chem Lett 18: 5420-3 (2008) Article DOI: 10.1016/j.bmcl.2008.09.038 BindingDB Entry DOI: 10.7270/Q27082N5
					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
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
Toxin B (Peptoclostridium difficile)	BDBM50507110 (CHEMBL4545776) Show SMILES Clc1ccc2c(NC(=O)[C@@H](Cc3ccccn3)N(Cc3ccc(cc3)C(=O)c3ccccn3)C2=O)c1 |r| Show InChI InChI=1S/C28H21ClN4O3/c29-20-11-12-22-24(15-20)32-27(35)25(16-21-5-1-3-13-30-21)33(28(22)36)17-18-7-9-19(10-8-18)26(34)23-6-2-4-14-31-23/h1-15,25H,16-17H2,(H,32,35)/t25-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	45	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)	BDBM50454502 (CHEMBL4209041) Show SMILES Cc1cc(NC(=O)c2ccc(CN3[C@H](Cc4cccnc4)C(=O)Nc4cc(Cl)ccc4C3=O)cc2)no1 |r| Show InChI InChI=1S/C27H22ClN5O4/c1-16-11-24(32-37-16)31-25(34)19-6-4-17(5-7-19)15-33-23(12-18-3-2-10-29-14-18)26(35)30-22-13-20(28)8-9-21(22)27(33)36/h2-11,13-14,23H,12,15H2,1H3,(H,30,35)(H,31,32,34)/t23-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	50	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
C-X-C chemokine receptor type 3 (Homo sapiens (Human))	BDBM50175193 (4-(4-((2,4-dichlorophenethyl)carbamoyl)-2-(3-chlor...) Show SMILES CCCCNC(=O)N1CCCN(CC1)c1ccc(cc1NC(=O)c1cccc(Cl)c1)C(=O)NCCc1ccc(Cl)cc1Cl Show InChI InChI=1S/C32H36Cl3N5O3/c1-2-3-13-37-32(43)40-16-5-15-39(17-18-40)29-11-9-24(20-28(29)38-31(42)23-6-4-7-25(33)19-23)30(41)36-14-12-22-8-10-26(34)21-27(22)35/h4,6-11,19-21H,2-3,5,12-18H2,1H3,(H,36,41)(H,37,43)(H,38,42)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	50	n/a	n/a	n/a	n/a	n/a	n/a
Pharmacopeia Drug Discovery, Inc. Curated by ChEMBL					Assay Description Inhibition of CXCL11-stimulated calcium release in HEK293 cells expressing recombinant human CXCR3 and chimeric G protein Gqi5				Bioorg Med Chem Lett 16: 200-3 (2005) Article DOI: 10.1016/j.bmcl.2005.09.020 BindingDB Entry DOI: 10.7270/Q29Z94GD
					More data for this Ligand-Target Pair
Orexin receptor type 2 (Homo sapiens (Human))	BDBM50413100 (CHEMBL485915) Show SMILES COc1ccc(OCCCN(CC(=O)NCc2ccccc2)Cc2ccccc2)cc1OC Show InChI InChI=1S/C27H32N2O4/c1-31-25-15-14-24(18-26(25)32-2)33-17-9-16-29(20-23-12-7-4-8-13-23)21-27(30)28-19-22-10-5-3-6-11-22/h3-8,10-15,18H,9,16-17,19-21H2,1-2H3,(H,28,30)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	51.3	n/a	n/a	n/a	n/a	n/a	n/a
Pharmacopeia, Inc. Curated by ChEMBL					Assay Description Antagonist activity at human OX2 receptor expressed in HEK293 cells assessed as inhibition of human orexin-A-stimulated calcium release by FLIPR assa...				Bioorg Med Chem Lett 18: 5420-3 (2008) Article DOI: 10.1016/j.bmcl.2008.09.038 BindingDB Entry DOI: 10.7270/Q27082N5
					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	52	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
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	53	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
C-X-C chemokine receptor type 3 (Homo sapiens (Human))	BDBM50175183 (4-(4-((2,4-dichlorophenethyl)carbamoyl)-2-(3-chlor...) Show SMILES CCCNC(=O)N1CCCN(CC1)c1ccc(cc1NC(=O)c1cccc(Cl)c1)C(=O)NCCc1ccc(Cl)cc1Cl Show InChI InChI=1S/C31H34Cl3N5O3/c1-2-12-36-31(42)39-15-4-14-38(16-17-39)28-10-8-23(19-27(28)37-30(41)22-5-3-6-24(32)18-22)29(40)35-13-11-21-7-9-25(33)20-26(21)34/h3,5-10,18-20H,2,4,11-17H2,1H3,(H,35,40)(H,36,42)(H,37,41)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	60	n/a	n/a	n/a	n/a	n/a	n/a
Pharmacopeia Drug Discovery, Inc. Curated by ChEMBL					Assay Description Inhibition of CXCL11-stimulated calcium release in HEK293 cells expressing recombinant human CXCR3 and chimeric G protein Gqi5				Bioorg Med Chem Lett 16: 200-3 (2005) Article DOI: 10.1016/j.bmcl.2005.09.020 BindingDB Entry DOI: 10.7270/Q29Z94GD
					More data for this Ligand-Target Pair
C-X-C chemokine receptor type 3 (Homo sapiens (Human))	BDBM50175168 (4-(4-((2,4-dichlorophenethyl)carbamoyl)-2-(3-chlor...) Show SMILES CC(C)NC(=O)N1CCCN(CC1)c1ccc(cc1NC(=O)c1cccc(Cl)c1)C(=O)NCCc1ccc(Cl)cc1Cl Show InChI InChI=1S/C31H34Cl3N5O3/c1-20(2)36-31(42)39-14-4-13-38(15-16-39)28-10-8-23(18-27(28)37-30(41)22-5-3-6-24(32)17-22)29(40)35-12-11-21-7-9-25(33)19-26(21)34/h3,5-10,17-20H,4,11-16H2,1-2H3,(H,35,40)(H,36,42)(H,37,41)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	60	n/a	n/a	n/a	n/a	n/a	n/a
Pharmacopeia Drug Discovery, Inc. Curated by ChEMBL					Assay Description Inhibition of CXCL11-stimulated calcium release in HEK293 cells expressing recombinant human CXCR3 and chimeric G protein Gqi5				Bioorg Med Chem Lett 16: 200-3 (2005) Article DOI: 10.1016/j.bmcl.2005.09.020 BindingDB Entry DOI: 10.7270/Q29Z94GD
					More data for this Ligand-Target Pair
C-X-C chemokine receptor type 3 (Homo sapiens (Human))	BDBM50175176 (4-(4-((2,4-dichlorophenethyl)carbamoyl)-2-(3-fluor...) Show SMILES CCNC(=O)N1CCCN(CC1)c1ccc(cc1NC(=O)c1cccc(F)c1)C(=O)NCCc1ccc(Cl)cc1Cl Show InChI InChI=1S/C30H32Cl2FN5O3/c1-2-34-30(41)38-14-4-13-37(15-16-38)27-10-8-22(18-26(27)36-29(40)21-5-3-6-24(33)17-21)28(39)35-12-11-20-7-9-23(31)19-25(20)32/h3,5-10,17-19H,2,4,11-16H2,1H3,(H,34,41)(H,35,39)(H,36,40)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	60	n/a	n/a	n/a	n/a	n/a	n/a
Pharmacopeia Drug Discovery, Inc. Curated by ChEMBL					Assay Description Inhibition of CXCL11-stimulated calcium release in HEK293 cells expressing recombinant human CXCR3 and chimeric G protein Gqi5				Bioorg Med Chem Lett 16: 200-3 (2005) Article DOI: 10.1016/j.bmcl.2005.09.020 BindingDB Entry DOI: 10.7270/Q29Z94GD
					More data for this Ligand-Target Pair
C-X-C chemokine receptor type 3 (Homo sapiens (Human))	BDBM50175173 (4-(4-((2,4-dichlorophenethyl)carbamoyl)-2-(3-chlor...) Show SMILES CCNC(=O)N1CCCN(CC1)c1ccc(cc1NC(=O)c1cccc(Cl)c1)C(=O)NCCc1ccc(Cl)cc1Cl Show InChI InChI=1S/C30H32Cl3N5O3/c1-2-34-30(41)38-14-4-13-37(15-16-38)27-10-8-22(18-26(27)36-29(40)21-5-3-6-23(31)17-21)28(39)35-12-11-20-7-9-24(32)19-25(20)33/h3,5-10,17-19H,2,4,11-16H2,1H3,(H,34,41)(H,35,39)(H,36,40)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	60	n/a	n/a	n/a	n/a	n/a	n/a
Pharmacopeia Drug Discovery, Inc. Curated by ChEMBL					Assay Description Inhibition of CXCL11-stimulated calcium release in HEK293 cells expressing recombinant human CXCR3 and chimeric G protein Gqi5				Bioorg Med Chem Lett 16: 200-3 (2005) Article DOI: 10.1016/j.bmcl.2005.09.020 BindingDB Entry DOI: 10.7270/Q29Z94GD
					More data for this Ligand-Target Pair

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