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PubMed code 29331267

Compile data set for download or QSAR
Found 56 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)		LigandTarget/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		pHTemp
°C
Toxin B


(Peptoclostridium difficile)		BDBM50454459
PNG
(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
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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)		BDBM50454500
PNG
(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
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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
PNG
(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
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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
PNG
(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
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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)		BDBM50454486
PNG
(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
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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)		BDBM50454504
PNG
(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
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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)		BDBM50454503
PNG
(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
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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
PNG
(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
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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)		BDBM50454502
PNG
(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
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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)		BDBM50454501
PNG
(CHEMBL4214697)
Show SMILES Clc1ccc2c(NC(=O)[C@@H](Cc3cccnc3)N(Cc3ccc(cc3)C(=O)Nc3cnccn3)C2=O)c1 |r|
Show InChI InChI=1S/C27H21ClN6O3/c28-20-7-8-21-22(13-20)32-26(36)23(12-18-2-1-9-29-14-18)34(27(21)37)16-17-3-5-19(6-4-17)25(35)33-24-15-30-10-11-31-24/h1-11,13-15,23H,12,16H2,(H,32,36)(H,31,33,35)/t23-/m1/s1
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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
PNG
(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
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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)		BDBM50454500
PNG
(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
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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)		BDBM50454509
PNG
(CHEMBL4211292)
Show SMILES OC(=O)c1ccc(CN2[C@H](Cc3ccccn3)C(=O)Nc3cc(Cl)ccc3C2=O)cc1 |r|
Show InChI InChI=1S/C23H18ClN3O4/c24-16-8-9-18-19(11-16)26-21(28)20(12-17-3-1-2-10-25-17)27(22(18)29)13-14-4-6-15(7-5-14)23(30)31/h1-11,20H,12-13H2,(H,26,28)(H,30,31)/t20-/m1/s1
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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)		BDBM50454533
PNG
(CHEMBL4210773)
Show SMILES OC(=O)c1ccc(CN2[C@@H](Cc3ccccn3)C(=O)Nc3cc(Cl)ccc3C2=O)cc1 |r|
Show InChI InChI=1S/C23H18ClN3O4/c24-16-8-9-18-19(11-16)26-21(28)20(12-17-3-1-2-10-25-17)27(22(18)29)13-14-4-6-15(7-5-14)23(30)31/h1-11,20H,12-13H2,(H,26,28)(H,30,31)/t20-/m0/s1
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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
PNG
(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
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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)		BDBM50454530
PNG
(CHEMBL4215130)
Show SMILES OC(=O)c1ccc(CN2[C@H](Cc3cccnc3)C(=O)Nc3cc(Cl)ccc3C2=O)cc1 |r|
Show InChI InChI=1S/C23H18ClN3O4/c24-17-7-8-18-19(11-17)26-21(28)20(10-15-2-1-9-25-12-15)27(22(18)29)13-14-3-5-16(6-4-14)23(30)31/h1-9,11-12,20H,10,13H2,(H,26,28)(H,30,31)/t20-/m1/s1
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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 A


(Peptoclostridium difficile)		BDBM50454498
PNG
(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
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n/an/a 1.10E+3n/an/an/an/an/an/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 B


(Peptoclostridium difficile)		BDBM50454513
PNG
(CHEMBL4212998)
Show SMILES OC(=O)c1ccc(CN2[C@H](Cc3cccc(Cl)c3)C(=O)Nc3cc(Cl)ccc3C2=O)cc1 |r|
Show InChI InChI=1S/C24H18Cl2N2O4/c25-17-3-1-2-15(10-17)11-21-22(29)27-20-12-18(26)8-9-19(20)23(30)28(21)13-14-4-6-16(7-5-14)24(31)32/h1-10,12,21H,11,13H2,(H,27,29)(H,31,32)/t21-/m1/s1
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n/an/a 1.60E+3n/an/an/an/an/an/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)		BDBM50454538
PNG
(CHEMBL4210200)
Show SMILES OC(=O)c1ccc(CN2[C@H](Cc3ccc(O)cc3)C(=O)Nc3cc(Cl)ccc3C2=O)cc1 |r|
Show InChI InChI=1S/C24H19ClN2O5/c25-17-7-10-19-20(12-17)26-22(29)21(11-14-3-8-18(28)9-4-14)27(23(19)30)13-15-1-5-16(6-2-15)24(31)32/h1-10,12,21,28H,11,13H2,(H,26,29)(H,31,32)/t21-/m1/s1
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n/an/a 2.00E+3n/an/an/an/an/an/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)		BDBM50454522
PNG
(CHEMBL4205838)
Show SMILES OC(=O)c1ccc(CN2[C@@H](Cc3ccc(Cl)c(Cl)c3)C(=O)Nc3cc(Cl)ccc3C2=O)cc1 |r|
Show InChI InChI=1S/C24H17Cl3N2O4/c25-16-6-7-17-20(11-16)28-22(30)21(10-14-3-8-18(26)19(27)9-14)29(23(17)31)12-13-1-4-15(5-2-13)24(32)33/h1-9,11,21H,10,12H2,(H,28,30)(H,32,33)/t21-/m0/s1
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n/an/a 2.10E+3n/an/an/an/an/an/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)		BDBM50454487
PNG
(CHEMBL4213663)
Show SMILES OC(=O)c1ccc(CN2[C@H](Cc3ccc(Cl)c(Cl)c3)C(=O)Nc3ccccc3C2=O)cc1 |r|
Show InChI InChI=1S/C24H18Cl2N2O4/c25-18-10-7-15(11-19(18)26)12-21-22(29)27-20-4-2-1-3-17(20)23(30)28(21)13-14-5-8-16(9-6-14)24(31)32/h1-11,21H,12-13H2,(H,27,29)(H,31,32)/t21-/m1/s1
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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)		BDBM50454508
PNG
(CHEMBL4215727)
Show SMILES OC(=O)c1ccc(CN2[C@H](Cc3nccs3)C(=O)Nc3cc(Cl)ccc3C2=O)cc1 |r|
Show InChI InChI=1S/C21H16ClN3O4S/c22-14-5-6-15-16(9-14)24-19(26)17(10-18-23-7-8-30-18)25(20(15)27)11-12-1-3-13(4-2-12)21(28)29/h1-9,17H,10-11H2,(H,24,26)(H,28,29)/t17-/m1/s1
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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)		BDBM50454512
PNG
(CHEMBL4210702)
Show SMILES OC(=O)c1ccc(CN2[C@H](Cc3ccccc3Cl)C(=O)Nc3cc(Cl)ccc3C2=O)cc1 |r|
Show InChI InChI=1S/C24H18Cl2N2O4/c25-17-9-10-18-20(12-17)27-22(29)21(11-16-3-1-2-4-19(16)26)28(23(18)30)13-14-5-7-15(8-6-14)24(31)32/h1-10,12,21H,11,13H2,(H,27,29)(H,31,32)/t21-/m1/s1
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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)		BDBM50454519
PNG
(CHEMBL4216568)
Show SMILES COc1ccc2c(NC(=O)[C@@H](Cc3cccnc3)N(Cc3ccc(cc3)C(O)=O)C2=O)c1 |r|
Show InChI InChI=1S/C24H21N3O5/c1-32-18-8-9-19-20(12-18)26-22(28)21(11-16-3-2-10-25-13-16)27(23(19)29)14-15-4-6-17(7-5-15)24(30)31/h2-10,12-13,21H,11,14H2,1H3,(H,26,28)(H,30,31)/t21-/m1/s1
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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 A


(Peptoclostridium difficile)		BDBM50454497
PNG
(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
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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 B


(Peptoclostridium difficile)		BDBM50454507
PNG
(CHEMBL4214249)
Show SMILES OC(=O)c1ccc(CN2C(Cc3cnccn3)C(=O)Nc3cc(Cl)ccc3C2=O)cc1
Show InChI InChI=1S/C22H17ClN4O4/c23-15-5-6-17-18(9-15)26-20(28)19(10-16-11-24-7-8-25-16)27(21(17)29)12-13-1-3-14(4-2-13)22(30)31/h1-9,11,19H,10,12H2,(H,26,28)(H,30,31)
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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 A


(Peptoclostridium difficile)		BDBM50454459
PNG
(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
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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 B


(Peptoclostridium difficile)		BDBM50454534
PNG
(CHEMBL4210699)
Show SMILES Cc1ccccc1C[C@H]1N(Cc2ccc(cc2)C(O)=O)C(=O)c2ccc(Cl)cc2NC1=O |r|
Show InChI InChI=1S/C25H21ClN2O4/c1-15-4-2-3-5-18(15)12-22-23(29)27-21-13-19(26)10-11-20(21)24(30)28(22)14-16-6-8-17(9-7-16)25(31)32/h2-11,13,22H,12,14H2,1H3,(H,27,29)(H,31,32)/t22-/m1/s1
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n/an/a 3.90E+3n/an/an/an/an/an/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)		BDBM50454524
PNG
(CHEMBL4209117)
Show SMILES Cc1cccc(C[C@H]2N(Cc3ccc(cc3)C(O)=O)C(=O)c3ccc(Cl)cc3NC2=O)c1 |r|
Show InChI InChI=1S/C25H21ClN2O4/c1-15-3-2-4-17(11-15)12-22-23(29)27-21-13-19(26)9-10-20(21)24(30)28(22)14-16-5-7-18(8-6-16)25(31)32/h2-11,13,22H,12,14H2,1H3,(H,27,29)(H,31,32)/t22-/m1/s1
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n/an/a 4.40E+3n/an/an/an/an/an/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)		BDBM50454486
PNG
(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
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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)		BDBM50454539
PNG
(CHEMBL4206015)
Show SMILES OC(=O)c1ccc(CN2[C@H](Cc3cccc(c3)C#N)C(=O)Nc3cc(Cl)ccc3C2=O)cc1 |r|
Show InChI InChI=1S/C25H18ClN3O4/c26-19-8-9-20-21(12-19)28-23(30)22(11-16-2-1-3-17(10-16)13-27)29(24(20)31)14-15-4-6-18(7-5-15)25(32)33/h1-10,12,22H,11,14H2,(H,28,30)(H,32,33)/t22-/m1/s1
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n/an/a 6.20E+3n/an/an/an/an/an/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)		BDBM50454525
PNG
(CHEMBL4217895)
Show SMILES OC(=O)c1ccc(CN2[C@H](Cc3ccccc3)C(=O)Nc3cc(Cl)ccc3C2=O)cc1 |r|
Show InChI InChI=1S/C24H19ClN2O4/c25-18-10-11-19-20(13-18)26-22(28)21(12-15-4-2-1-3-5-15)27(23(19)29)14-16-6-8-17(9-7-16)24(30)31/h1-11,13,21H,12,14H2,(H,26,28)(H,30,31)/t21-/m1/s1
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n/an/a 6.30E+3n/an/an/an/an/an/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)		BDBM50454518
PNG
(CHEMBL4204748)
Show SMILES OC(=O)c1ccc(CN2[C@H](Cc3cccnc3)C(=O)Nc3cc(F)ccc3C2=O)cc1 |r|
Show InChI InChI=1S/C23H18FN3O4/c24-17-7-8-18-19(11-17)26-21(28)20(10-15-2-1-9-25-12-15)27(22(18)29)13-14-3-5-16(6-4-14)23(30)31/h1-9,11-12,20H,10,13H2,(H,26,28)(H,30,31)/t20-/m1/s1
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n/an/a 8.60E+3n/an/an/an/an/an/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)		BDBM50454489
PNG
(CHEMBL4208141)
Show SMILES Cc1ccc2c(NC(=O)[C@@H](Cc3ccc(Cl)c(Cl)c3)N(Cc3ccc(cc3)C(O)=O)C2=O)c1 |r|
Show InChI InChI=1S/C25H20Cl2N2O4/c1-14-2-8-18-21(10-14)28-23(30)22(12-16-5-9-19(26)20(27)11-16)29(24(18)31)13-15-3-6-17(7-4-15)25(32)33/h2-11,22H,12-13H2,1H3,(H,28,30)(H,32,33)/t22-/m1/s1
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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)		BDBM50454501
PNG
(CHEMBL4214697)
Show SMILES Clc1ccc2c(NC(=O)[C@@H](Cc3cccnc3)N(Cc3ccc(cc3)C(=O)Nc3cnccn3)C2=O)c1 |r|
Show InChI InChI=1S/C27H21ClN6O3/c28-20-7-8-21-22(13-20)32-26(36)23(12-18-2-1-9-29-14-18)34(27(21)37)16-17-3-5-19(6-4-17)25(35)33-24-15-30-10-11-31-24/h1-11,13-15,23H,12,16H2,(H,32,36)(H,31,33,35)/t23-/m1/s1
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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)		BDBM50454523
PNG
(CHEMBL4206338)
Show SMILES NC(=O)c1ccc(CN2[C@@H](Cc3ccc(Cl)c(Cl)c3)C(=O)Nc3cc(Cl)ccc3C2=O)cc1 |r|
Show InChI InChI=1S/C24H18Cl3N3O3/c25-16-6-7-17-20(11-16)29-23(32)21(10-14-3-8-18(26)19(27)9-14)30(24(17)33)12-13-1-4-15(5-2-13)22(28)31/h1-9,11,21H,10,12H2,(H2,28,31)(H,29,32)/t21-/m0/s1
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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)		BDBM50454496
PNG
(CHEMBL4210705)
Show SMILES OC(=O)c1ccc(CN2[C@@H](Cc3ccc(O)cc3)C(=O)Nc3cc(Cl)ccc3C2=O)cc1 |r|
Show InChI InChI=1S/C24H19ClN2O5/c25-17-7-10-19-20(12-17)26-22(29)21(11-14-3-8-18(28)9-4-14)27(23(19)30)13-15-1-5-16(6-2-15)24(31)32/h1-10,12,21,28H,11,13H2,(H,26,29)(H,31,32)/t21-/m0/s1
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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)		BDBM50454514
PNG
(CHEMBL4210480)
Show SMILES OC(=O)c1ccc(CN2[C@H](Cc3ccc(Cl)cc3)C(=O)Nc3cc(Cl)ccc3C2=O)cc1 |r|
Show InChI InChI=1S/C24H18Cl2N2O4/c25-17-7-3-14(4-8-17)11-21-22(29)27-20-12-18(26)9-10-19(20)23(30)28(21)13-15-1-5-16(6-2-15)24(31)32/h1-10,12,21H,11,13H2,(H,27,29)(H,31,32)/t21-/m1/s1
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n/an/a 1.70E+4n/an/an/an/an/an/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)		BDBM50454510
PNG
(CHEMBL4206401)
Show SMILES OC(=O)c1ccc(CN2[C@H](Cc3ccncc3)C(=O)Nc3cc(Cl)ccc3C2=O)cc1 |r|
Show InChI InChI=1S/C23H18ClN3O4/c24-17-5-6-18-19(12-17)26-21(28)20(11-14-7-9-25-10-8-14)27(22(18)29)13-15-1-3-16(4-2-15)23(30)31/h1-10,12,20H,11,13H2,(H,26,28)(H,30,31)/t20-/m1/s1
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n/an/a 1.80E+4n/an/an/an/an/an/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)		BDBM50454502
PNG
(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
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n/an/a 1.90E+4n/an/an/an/an/an/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)		BDBM50454503
PNG
(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
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n/an/a 2.00E+4n/an/an/an/an/an/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)		BDBM50454488
PNG
(CHEMBL4209456)
Show SMILES C[C@H]1N(Cc2ccc(cc2)C(O)=O)C(=O)c2ccc(Cl)cc2NC1=O |r|
Show InChI InChI=1S/C18H15ClN2O4/c1-10-16(22)20-15-8-13(19)6-7-14(15)17(23)21(10)9-11-2-4-12(5-3-11)18(24)25/h2-8,10H,9H2,1H3,(H,20,22)(H,24,25)/t10-/m1/s1
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n/an/a 2.10E+4n/an/an/an/an/an/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)		BDBM50454506
PNG
(CHEMBL4216021)
Show SMILES Clc1ccc2c(NC(=O)[C@@H](Cc3cccnc3)N(Cc3ccc(cc3)C(=O)Nc3ccccc3)C2=O)c1 |r|
Show InChI InChI=1S/C29H23ClN4O3/c30-22-12-13-24-25(16-22)33-28(36)26(15-20-5-4-14-31-17-20)34(29(24)37)18-19-8-10-21(11-9-19)27(35)32-23-6-2-1-3-7-23/h1-14,16-17,26H,15,18H2,(H,32,35)(H,33,36)/t26-/m1/s1
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n/an/a 2.20E+4n/an/an/an/an/an/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)		BDBM50454516
PNG
(CHEMBL4203465)
Show SMILES OC(=O)c1ccc(CN2[C@H](CCc3ccccc3)C(=O)Nc3cc(Cl)ccc3C2=O)cc1 |r|
Show InChI InChI=1S/C25H21ClN2O4/c26-19-11-12-20-21(14-19)27-23(29)22(13-8-16-4-2-1-3-5-16)28(24(20)30)15-17-6-9-18(10-7-17)25(31)32/h1-7,9-12,14,22H,8,13,15H2,(H,27,29)(H,31,32)/t22-/m1/s1
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n/an/a 2.30E+4n/an/an/an/an/an/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)		BDBM50454511
PNG
(CHEMBL4218726)
Show SMILES OC(=O)c1ccc(CN2[C@H](Cc3ccccc3F)C(=O)Nc3cc(Cl)ccc3C2=O)cc1 |r|
Show InChI InChI=1S/C24H18ClFN2O4/c25-17-9-10-18-20(12-17)27-22(29)21(11-16-3-1-2-4-19(16)26)28(23(18)30)13-14-5-7-15(8-6-14)24(31)32/h1-10,12,21H,11,13H2,(H,27,29)(H,31,32)/t21-/m1/s1
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n/an/a 3.00E+4n/an/an/an/an/an/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)		BDBM50454484
PNG
(CHEMBL4205823)
Show SMILES Cc1ccc(C[C@H]2N(Cc3ccc(cc3)C(O)=O)C(=O)c3ccc(Cl)cc3NC2=O)cc1 |r|
Show InChI InChI=1S/C25H21ClN2O4/c1-15-2-4-16(5-3-15)12-22-23(29)27-21-13-19(26)10-11-20(21)24(30)28(22)14-17-6-8-18(9-7-17)25(31)32/h2-11,13,22H,12,14H2,1H3,(H,27,29)(H,31,32)/t22-/m1/s1
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n/an/a 3.20E+4n/an/an/an/an/an/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)		BDBM50454537
PNG
(CHEMBL4210191)
Show SMILES OC(=O)c1ccc(CN2[C@H](Cc3cccnc3)C(=O)Nc3ccccc3C2=O)cc1 |r|
Show InChI InChI=1S/C23H19N3O4/c27-21-20(12-16-4-3-11-24-13-16)26(14-15-7-9-17(10-8-15)23(29)30)22(28)18-5-1-2-6-19(18)25-21/h1-11,13,20H,12,14H2,(H,25,27)(H,29,30)/t20-/m1/s1
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n/an/a 4.60E+4n/an/an/an/an/an/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)		BDBM50454485
PNG
(CHEMBL4206246)
Show SMILES OC(=O)c1ccc(CN2[C@H](Cc3cccnc3)C(=O)Nc3c(Cl)cccc3C2=O)cc1 |r|
Show InChI InChI=1S/C23H18ClN3O4/c24-18-5-1-4-17-20(18)26-21(28)19(11-15-3-2-10-25-12-15)27(22(17)29)13-14-6-8-16(9-7-14)23(30)31/h1-10,12,19H,11,13H2,(H,26,28)(H,30,31)/t19-/m1/s1
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n/an/a 6.90E+4n/an/an/an/an/an/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)		BDBM50454521
PNG
(CHEMBL4218048)
Show SMILES COC(=O)c1ccc(CN2[C@H](Cc3cccnc3)C(=O)Nc3cc(Cl)ccc3C2=O)cc1 |r|
Show InChI InChI=1S/C24H20ClN3O4/c1-32-24(31)17-6-4-15(5-7-17)14-28-21(11-16-3-2-10-26-13-16)22(29)27-20-12-18(25)8-9-19(20)23(28)30/h2-10,12-13,21H,11,14H2,1H3,(H,27,29)/t21-/m1/s1
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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)		BDBM50454535
PNG
(CHEMBL4205987)
Show SMILES CC(C)C[C@H]1N(Cc2ccc(cc2)C(O)=O)C(=O)c2ccc(Cl)cc2NC1=O |r|
Show InChI InChI=1S/C21H21ClN2O4/c1-12(2)9-18-19(25)23-17-10-15(22)7-8-16(17)20(26)24(18)11-13-3-5-14(6-4-13)21(27)28/h3-8,10,12,18H,9,11H2,1-2H3,(H,23,25)(H,27,28)/t18-/m1/s1
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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)		BDBM50454532
PNG
(CHEMBL4207045)
Show SMILES CN1c2cc(Cl)ccc2C(=O)N(Cc2ccc(cc2)C(O)=O)[C@H](Cc2cccnc2)C1=O |r|
Show InChI InChI=1S/C24H20ClN3O4/c1-27-20-12-18(25)8-9-19(20)22(29)28(14-15-4-6-17(7-5-15)24(31)32)21(23(27)30)11-16-3-2-10-26-13-16/h2-10,12-13,21H,11,14H2,1H3,(H,31,32)/t21-/m1/s1
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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)		BDBM50454483
PNG
(CHEMBL4203507)
Show SMILES Clc1ccc2c(NC(=O)[C@@H](Cc3cccnc3)N(Cc3ccc(cc3)C(=O)Nc3ccncc3)C2=O)c1 |r|
Show InChI InChI=1S/C28H22ClN5O3/c29-21-7-8-23-24(15-21)33-27(36)25(14-19-2-1-11-31-16-19)34(28(23)37)17-18-3-5-20(6-4-18)26(35)32-22-9-12-30-13-10-22/h1-13,15-16,25H,14,17H2,(H,33,36)(H,30,32,35)/t25-/m1/s1
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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)		BDBM50454520
PNG
(CHEMBL4212511)
Show SMILES OC(=O)c1ccc(CN2[C@H](Cc3cccnc3)C(=O)Nc3ccc(Cl)cc3C2=O)cc1 |r|
Show InChI InChI=1S/C23H18ClN3O4/c24-17-7-8-19-18(11-17)22(29)27(13-14-3-5-16(6-4-14)23(30)31)20(21(28)26-19)10-15-2-1-9-25-12-15/h1-9,11-12,20H,10,13H2,(H,26,28)(H,30,31)/t20-/m1/s1
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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)		BDBM50454505
PNG
(CHEMBL4204028)
Show SMILES Clc1ccc2c(NC(=O)[C@@H](Cc3cccnc3)N(Cc3ccc(cc3)C(=O)Nc3cccnc3)C2=O)c1 |r|
Show InChI InChI=1S/C28H22ClN5O3/c29-21-9-10-23-24(14-21)33-27(36)25(13-19-3-1-11-30-15-19)34(28(23)37)17-18-5-7-20(8-6-18)26(35)32-22-4-2-12-31-16-22/h1-12,14-16,25H,13,17H2,(H,32,35)(H,33,36)/t25-/m1/s1
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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)		BDBM50454536
PNG
(CHEMBL4204302)
Show SMILES OC(=O)c1ccc(CN2[C@H](c3ccccc3)C(=O)Nc3cc(Cl)ccc3C2=O)cc1 |r|
Show InChI InChI=1S/C23H17ClN2O4/c24-17-10-11-18-19(12-17)25-21(27)20(15-4-2-1-3-5-15)26(22(18)28)13-14-6-8-16(9-7-14)23(29)30/h1-12,20H,13H2,(H,25,27)(H,29,30)/t20-/m1/s1
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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)		BDBM50454515
PNG
(CHEMBL4213965)
Show SMILES OC(=O)c1ccc(CN2[C@H](CC3CCCCC3)C(=O)Nc3cc(Cl)ccc3C2=O)cc1 |r|
Show InChI InChI=1S/C24H25ClN2O4/c25-18-10-11-19-20(13-18)26-22(28)21(12-15-4-2-1-3-5-15)27(23(19)29)14-16-6-8-17(9-7-16)24(30)31/h6-11,13,15,21H,1-5,12,14H2,(H,26,28)(H,30,31)/t21-/m1/s1
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n/an/a 8.40E+4n/an/an/an/an/an/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
* indicates data uncertainty>20%