Compile Data Set for Download or QSAR

Found 28 hits of ic50 for UniProtKB: P16154   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Toxin A (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	480	n/a	n/a	n/a	n/a	n/a	n/a
Venenum Biodesign Curated by ChEMBL					Assay Description Inhibition of Clostridium difficile toxin A 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 A (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	580	n/a	n/a	n/a	n/a	n/a	n/a
Venenum Biodesign Curated by ChEMBL					Assay Description Inhibition of Clostridium difficile toxin A 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 A (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	690	n/a	n/a	n/a	n/a	n/a	n/a
Venenum Biodesign Curated by ChEMBL					Assay Description Inhibition of Clostridium difficile toxin A 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 A (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	760	n/a	n/a	n/a	n/a	n/a	n/a
Venenum Biodesign Curated by ChEMBL					Assay Description Inhibition of Clostridium difficile toxin A 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 A (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	860	n/a	n/a	n/a	n/a	n/a	n/a
Venenum Biodesign Curated by ChEMBL					Assay Description Inhibition of Clostridium difficile toxin A 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 A (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	860	n/a	n/a	n/a	n/a	n/a	n/a
Venenum Biodesign Curated by ChEMBL					Assay Description Inhibition of Clostridium difficile toxin A 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 A (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	920	n/a	n/a	n/a	n/a	n/a	n/a
Venenum Biodesign Curated by ChEMBL					Assay Description Inhibition of Clostridium difficile toxin A 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 A (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	1.10E+3	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 A 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 A (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	1.10E+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 A 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 A (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	1.50E+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 A 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 A (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	1.80E+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 A 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 A (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	2.10E+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 A 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 A (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	2.40E+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 A 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 A (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	2.60E+3	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 A 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 A (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	3.00E+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 A 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 A (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	3.20E+3	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 A 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 A (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	3.40E+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 A 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 A (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	5.30E+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 A 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 A (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	6.30E+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 A 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 A (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	8.10E+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 A 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 A (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	1.10E+4	n/a	n/a	n/a	n/a	n/a	n/a
Venenum Biodesign Curated by ChEMBL					Assay Description Inhibition of Clostridium difficile toxin A 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 A (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	1.70E+4	n/a	n/a	n/a	n/a	n/a	n/a
Venenum Biodesign Curated by ChEMBL					Assay Description Inhibition of Clostridium difficile toxin A 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 A (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	1.80E+4	n/a	n/a	n/a	n/a	n/a	n/a
Venenum Biodesign Curated by ChEMBL					Assay Description Inhibition of Clostridium difficile toxin A 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 A (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	2.30E+4	n/a	n/a	n/a	n/a	n/a	n/a
Venenum Biodesign Curated by ChEMBL					Assay Description Inhibition of Clostridium difficile toxin A 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 A (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	3.10E+4	n/a	n/a	n/a	n/a	n/a	n/a
Venenum Biodesign Curated by ChEMBL					Assay Description Inhibition of Clostridium difficile toxin A 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 A (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	3.70E+4	n/a	n/a	n/a	n/a	n/a	n/a
Venenum Biodesign Curated by ChEMBL					Assay Description Inhibition of Clostridium difficile toxin A 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 A (Peptoclostridium difficile)	BDBM50507125 (CHEMBL4551502) Show SMILES Cn1cnc(c1)C(=O)c1ccc(CN2[C@H](Cc3ccccn3)C(=O)Nc3cc(Cl)ccc3C2=O)cc1 |r| Show InChI InChI=1S/C27H22ClN5O3/c1-32-15-23(30-16-32)25(34)18-7-5-17(6-8-18)14-33-24(13-20-4-2-3-11-29-20)26(35)31-22-12-19(28)9-10-21(22)27(33)36/h2-12,15-16,24H,13-14H2,1H3,(H,31,35)/t24-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Venenum Biodesign Curated by ChEMBL					Assay Description Inhibition of Clostridium difficile toxin A 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 A (Peptoclostridium difficile)	BDBM50507124 (CHEMBL4461295) Show SMILES Cn1ccnc1C(=O)c1ccc(CN2[C@H](Cc3ccccn3)C(=O)Nc3cc(Cl)ccc3C2=O)cc1 |r| Show InChI InChI=1S/C27H22ClN5O3/c1-32-13-12-30-25(32)24(34)18-7-5-17(6-8-18)16-33-23(15-20-4-2-3-11-29-20)26(35)31-22-14-19(28)9-10-21(22)27(33)36/h2-14,23H,15-16H2,1H3,(H,31,35)/t23-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Venenum Biodesign Curated by ChEMBL					Assay Description Inhibition of Clostridium difficile toxin A 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