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Compile Data Set for Download or QSAR

Found 624 hits with Last Name = 'letourneau' and Initial = 'j'   
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
Vasopressin V1b receptor


(Homo sapiens (Human))		BDBM50299343
PNG
((2S,4R)-1-((R)-5-chloro-1-(2,4-dimethoxyphenylsulf...)
Show SMILES COc1ccc(c(OC)c1)S(=O)(=O)N1C(=O)[C@@](N2C[C@H](O)C[C@H]2C(=O)N(C)C)(c2cc(Cl)ccc12)c1ccccc1OC |r|
Show InChI InChI=1S/C30H32ClN3O8S/c1-32(2)28(36)24-15-19(35)17-33(24)30(21-8-6-7-9-25(21)41-4)22-14-18(31)10-12-23(22)34(29(30)37)43(38,39)27-13-11-20(40-3)16-26(27)42-5/h6-14,16,19,24,35H,15,17H2,1-5H3/t19-,24+,30+/m1/s1
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 0.600n/an/an/an/an/an/an/an/a



MSD

Curated by ChEMBL


Assay Description
Displacement of [3H]AVP from human vasopressin V1b receptor expressed in CHO cells by whole cell binding assay

Bioorg Med Chem Lett 21: 1871-5 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.081
BindingDB Entry DOI: 10.7270/Q2BR8SG4
More data for this
Ligand-Target Pair
Vasopressin V1b receptor


(RAT)		BDBM50299343
PNG
((2S,4R)-1-((R)-5-chloro-1-(2,4-dimethoxyphenylsulf...)
Show SMILES COc1ccc(c(OC)c1)S(=O)(=O)N1C(=O)[C@@](N2C[C@H](O)C[C@H]2C(=O)N(C)C)(c2cc(Cl)ccc12)c1ccccc1OC |r|
Show InChI InChI=1S/C30H32ClN3O8S/c1-32(2)28(36)24-15-19(35)17-33(24)30(21-8-6-7-9-25(21)41-4)22-14-18(31)10-12-23(22)34(29(30)37)43(38,39)27-13-11-20(40-3)16-26(27)42-5/h6-14,16,19,24,35H,15,17H2,1-5H3/t19-,24+,30+/m1/s1
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 1n/an/an/an/an/an/an/an/a



MSD

Curated by ChEMBL


Assay Description
Displacement of [3H]AVP from rat vasopressin V1b receptor expressed in CHO cells by whole cell binding assay

Bioorg Med Chem Lett 21: 1871-5 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.081
BindingDB Entry DOI: 10.7270/Q2BR8SG4
More data for this
Ligand-Target Pair
Oxytocin receptor


(Homo sapiens (Human))		BDBM50299343
PNG
((2S,4R)-1-((R)-5-chloro-1-(2,4-dimethoxyphenylsulf...)
Show SMILES COc1ccc(c(OC)c1)S(=O)(=O)N1C(=O)[C@@](N2C[C@H](O)C[C@H]2C(=O)N(C)C)(c2cc(Cl)ccc12)c1ccccc1OC |r|
Show InChI InChI=1S/C30H32ClN3O8S/c1-32(2)28(36)24-15-19(35)17-33(24)30(21-8-6-7-9-25(21)41-4)22-14-18(31)10-12-23(22)34(29(30)37)43(38,39)27-13-11-20(40-3)16-26(27)42-5/h6-14,16,19,24,35H,15,17H2,1-5H3/t19-,24+,30+/m1/s1
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 19n/an/an/an/an/an/an/an/a



MSD

Curated by ChEMBL


Assay Description
Displacement of [3H]oxytocin from human oxytocin receptor

Bioorg Med Chem Lett 21: 1871-5 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.081
BindingDB Entry DOI: 10.7270/Q2BR8SG4
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))		BDBM50299343
PNG
((2S,4R)-1-((R)-5-chloro-1-(2,4-dimethoxyphenylsulf...)
Show SMILES COc1ccc(c(OC)c1)S(=O)(=O)N1C(=O)[C@@](N2C[C@H](O)C[C@H]2C(=O)N(C)C)(c2cc(Cl)ccc12)c1ccccc1OC |r|
Show InChI InChI=1S/C30H32ClN3O8S/c1-32(2)28(36)24-15-19(35)17-33(24)30(21-8-6-7-9-25(21)41-4)22-14-18(31)10-12-23(22)34(29(30)37)43(38,39)27-13-11-20(40-3)16-26(27)42-5/h6-14,16,19,24,35H,15,17H2,1-5H3/t19-,24+,30+/m1/s1
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 22n/an/an/an/an/an/an/an/a



MSD

Curated by ChEMBL


Assay Description
Displacement of [3H]AVP from human vasopressin V1a receptor at 5 uM

Bioorg Med Chem Lett 21: 1871-5 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.081
BindingDB Entry DOI: 10.7270/Q2BR8SG4
More data for this
Ligand-Target Pair
Vasopressin V2 receptor


(Homo sapiens (Human))		BDBM50299343
PNG
((2S,4R)-1-((R)-5-chloro-1-(2,4-dimethoxyphenylsulf...)
Show SMILES COc1ccc(c(OC)c1)S(=O)(=O)N1C(=O)[C@@](N2C[C@H](O)C[C@H]2C(=O)N(C)C)(c2cc(Cl)ccc12)c1ccccc1OC |r|
Show InChI InChI=1S/C30H32ClN3O8S/c1-32(2)28(36)24-15-19(35)17-33(24)30(21-8-6-7-9-25(21)41-4)22-14-18(31)10-12-23(22)34(29(30)37)43(38,39)27-13-11-20(40-3)16-26(27)42-5/h6-14,16,19,24,35H,15,17H2,1-5H3/t19-,24+,30+/m1/s1
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 325n/an/an/an/an/an/an/an/a



MSD

Curated by ChEMBL


Assay Description
Displacement of [3H]AVP from human vasopressin V2 receptor

Bioorg Med Chem Lett 21: 1871-5 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.081
BindingDB Entry DOI: 10.7270/Q2BR8SG4
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))		BDBM50311657
PNG
(1-(9-(8-fluorochroman-4-yl)-8-oxo-8,9-dihydro-7H-p...)
Show SMILES Fc1cccc2[C@@H](CCOc12)n1c2nc(ncc2[nH]c1=O)-n1cnc2ccc(cc12)C#N |r|
Show InChI InChI=1S/C22H14FN7O2/c23-14-3-1-2-13-17(6-7-32-19(13)14)30-20-16(27-22(30)31)10-25-21(28-20)29-11-26-15-5-4-12(9-24)8-18(15)29/h1-5,8,10-11,17H,6-7H2,(H,27,31)/t17-/m1/s1
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Ligand Pharmaceuticals, Inc

Curated by ChEMBL


Assay Description
Inhibition of human JAK3 (508-1124) by time resolved fluorescence assay

Bioorg Med Chem Lett 19: 6788-92 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.080
BindingDB Entry DOI: 10.7270/Q24B31G4
More data for this
Ligand-Target Pair
Vasopressin V1b receptor


(Homo sapiens (Human))		BDBM50345056
PNG
(2-(6-(3-((dimethylamino)methyl)phenyl)-2-(4-fluoro...)
Show SMILES COc1cc(ccc1F)-c1nc2ccc(cc2c(=O)n1CC(=O)NC(C)C)-c1cccc(CN(C)C)c1
Show InChI InChI=1S/C29H31FN4O3/c1-18(2)31-27(35)17-34-28(22-9-11-24(30)26(15-22)37-5)32-25-12-10-21(14-23(25)29(34)36)20-8-6-7-19(13-20)16-33(3)4/h6-15,18H,16-17H2,1-5H3,(H,31,35)
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MSD

Curated by ChEMBL


Assay Description
Displacement of [3H]AVP from human vasopressin V1b receptor expressed in CHO cells co-expressing VIP-luciferase by scintillation counting-based whole...

Bioorg Med Chem Lett 21: 3813-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.022
BindingDB Entry DOI: 10.7270/Q2CV4J34
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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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)		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
Integrin alpha-V


(Homo sapiens (Human))		BDBM50277112
PNG
(3-[1-Oxo-6-(1,2,3,4-tetrahydro-benzo[4,5]imidazo[1...)
Show SMILES OC(=O)CC(N1CCc2cc(Oc3cccc4n5CCCNc5nc34)ccc2C1=O)c1cccnc1
Show InChI InChI=1S/C27H25N5O4/c33-24(34)15-22(18-4-2-10-28-16-18)31-13-9-17-14-19(7-8-20(17)26(31)35)36-23-6-1-5-21-25(23)30-27-29-11-3-12-32(21)27/h1-2,4-8,10,14,16,22H,3,9,11-13,15H2,(H,29,30)(H,33,34)
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Pharmacopeia, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human integrin alphavbeta3 receptor by TRF assay

Bioorg Med Chem Lett 19: 352-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.11.074
BindingDB Entry DOI: 10.7270/Q2N016C9
More data for this
Ligand-Target Pair
Vasopressin V1b receptor


(Homo sapiens (Human))		BDBM50345045
PNG
(CHEMBL1778950 | N-isopropyl-2-(2-(3-methoxyphenyl)...)
Show SMILES COc1cccc(c1)-c1nc2ccc(cc2c(=O)n1CC(=O)NC(C)C)-c1cccc(CN2CCCCC2)c1
Show InChI InChI=1S/C32H36N4O3/c1-22(2)33-30(37)21-36-31(26-11-8-12-27(18-26)39-3)34-29-14-13-25(19-28(29)32(36)38)24-10-7-9-23(17-24)20-35-15-5-4-6-16-35/h7-14,17-19,22H,4-6,15-16,20-21H2,1-3H3,(H,33,37)
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MSD

Curated by ChEMBL


Assay Description
Displacement of [3H]AVP from human vasopressin V1b receptor expressed in CHO cells co-expressing VIP-luciferase by scintillation counting-based whole...

Bioorg Med Chem Lett 21: 3813-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.022
BindingDB Entry DOI: 10.7270/Q2CV4J34
More data for this
Ligand-Target Pair
Vasopressin V1b receptor


(RAT)		BDBM50338810
PNG
(CHEMBL1684573 | N-isopropyl-2-(2-(3-methoxyphenyl)...)
Show SMILES COc1cccc(c1)-c1nc2ccc(OCCCN3CCCCC3)cc2c(=O)n1CC(=O)NC(C)C
Show InChI InChI=1S/C28H36N4O4/c1-20(2)29-26(33)19-32-27(21-9-7-10-22(17-21)35-3)30-25-12-11-23(18-24(25)28(32)34)36-16-8-15-31-13-5-4-6-14-31/h7,9-12,17-18,20H,4-6,8,13-16,19H2,1-3H3,(H,29,33)
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MSD

Curated by ChEMBL


Assay Description
Displacement of [3H]AVP from rat vasopressin V1b receptor expressed in CHO cells by whole cell binding assay

Bioorg Med Chem Lett 21: 1871-5 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.081
BindingDB Entry DOI: 10.7270/Q2BR8SG4
More data for this
Ligand-Target Pair
Toxin B


(Peptoclostridium difficile)		BDBM50507130
PNG
(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
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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
Integrin alpha-V


(Homo sapiens (Human))		BDBM50277111
PNG
(3-Benzo[1,3]dioxol-5-yl-3-[1-oxo-6-(1,2,3,4-tetrah...)
Show SMILES OC(=O)CC(N1CCc2cc(Oc3cccc4n5CCCNc5nc34)ccc2C1=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C29H26N4O6/c34-26(35)15-22(18-5-8-23-25(14-18)38-16-37-23)32-12-9-17-13-19(6-7-20(17)28(32)36)39-24-4-1-3-21-27(24)31-29-30-10-2-11-33(21)29/h1,3-8,13-14,22H,2,9-12,15-16H2,(H,30,31)(H,34,35)
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Pharmacopeia, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human integrin alphavbeta3 receptor by TRF assay

Bioorg Med Chem Lett 19: 352-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.11.074
BindingDB Entry DOI: 10.7270/Q2N016C9
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))		BDBM50311656
PNG
(2-(6-fluoro-1H-benzo[d]imidazol-1-yl)-9-(8-fluoroc...)
Show SMILES Fc1ccc2ncn(-c3ncc4[nH]c(=O)n([C@@H]5CCOc6c(F)cccc56)c4n3)c2c1 |r|
Show InChI InChI=1S/C21H14F2N6O2/c22-11-4-5-14-17(8-11)28(10-25-14)20-24-9-15-19(27-20)29(21(30)26-15)16-6-7-31-18-12(16)2-1-3-13(18)23/h1-5,8-10,16H,6-7H2,(H,26,30)/t16-/m1/s1
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Ligand Pharmaceuticals, Inc

Curated by ChEMBL


Assay Description
Inhibition of human JAK3 (508-1124) by time resolved fluorescence assay

Bioorg Med Chem Lett 19: 6788-92 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.080
BindingDB Entry DOI: 10.7270/Q24B31G4
More data for this
Ligand-Target Pair
Toxin B


(Peptoclostridium difficile)		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
Cannabinoid receptor 1


(Homo sapiens (Human))		BDBM50325890
PNG
(CHEMBL1224536 | N-(1-((6-(benzo[d][1,3]dioxol-4-yl...)
Show SMILES CC(C)(O)CC(=O)Nc1ccc2ccn(Cc3cccc(n3)-c3cccc4OCOc34)c2c1
Show InChI InChI=1S/C26H25N3O4/c1-26(2,31)14-24(30)28-18-10-9-17-11-12-29(22(17)13-18)15-19-5-3-7-21(27-19)20-6-4-8-23-25(20)33-16-32-23/h3-13,31H,14-16H2,1-2H3,(H,28,30)
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Ligand Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]CC55940 human cannabinoid CB1 receptor expressed in CHO cells by luciferase reporter gene assay

Bioorg Med Chem Lett 20: 5449-53 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.091
BindingDB Entry DOI: 10.7270/Q2SN0958
More data for this
Ligand-Target Pair
Vasopressin V1b receptor


(Homo sapiens (Human))		BDBM50338810
PNG
(CHEMBL1684573 | N-isopropyl-2-(2-(3-methoxyphenyl)...)
Show SMILES COc1cccc(c1)-c1nc2ccc(OCCCN3CCCCC3)cc2c(=O)n1CC(=O)NC(C)C
Show InChI InChI=1S/C28H36N4O4/c1-20(2)29-26(33)19-32-27(21-9-7-10-22(17-21)35-3)30-25-12-11-23(18-24(25)28(32)34)36-16-8-15-31-13-5-4-6-14-31/h7,9-12,17-18,20H,4-6,8,13-16,19H2,1-3H3,(H,29,33)
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MSD

Curated by ChEMBL


Assay Description
Displacement of [3H]AVP from human vasopressin V1b receptor expressed in CHO cells by whole cell binding assay

Bioorg Med Chem Lett 21: 1871-5 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.081
BindingDB Entry DOI: 10.7270/Q2BR8SG4
More data for this
Ligand-Target Pair
Toxin B


(Peptoclostridium difficile)		BDBM50507108
PNG
(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
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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
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
Vasopressin V1b receptor


(Homo sapiens (Human))		BDBM50338810
PNG
(CHEMBL1684573 | N-isopropyl-2-(2-(3-methoxyphenyl)...)
Show SMILES COc1cccc(c1)-c1nc2ccc(OCCCN3CCCCC3)cc2c(=O)n1CC(=O)NC(C)C
Show InChI InChI=1S/C28H36N4O4/c1-20(2)29-26(33)19-32-27(21-9-7-10-22(17-21)35-3)30-25-12-11-23(18-24(25)28(32)34)36-16-8-15-31-13-5-4-6-14-31/h7,9-12,17-18,20H,4-6,8,13-16,19H2,1-3H3,(H,29,33)
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MSD

Curated by ChEMBL


Assay Description
Displacement of [3H]AVP from human V1b receptor expressed in CHO cells co-expressing VIP-luciferase by whole cell binding assay

Bioorg Med Chem Lett 21: 1871-5 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.081
BindingDB Entry DOI: 10.7270/Q2BR8SG4
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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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)		BDBM50507128
PNG
(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
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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
PNG
(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
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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
PNG
(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
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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
Vasopressin V1b receptor


(RAT)		BDBM50338811
PNG
(2-(2-(3-chlorophenyl)-4-oxo-6-(3-(piperidin-1-yl)p...)
Show SMILES CC(C)NC(=O)Cn1c(nc2ccc(OCCCN3CCCCC3)cc2c1=O)-c1cccc(Cl)c1
Show InChI InChI=1S/C27H33ClN4O3/c1-19(2)29-25(33)18-32-26(20-8-6-9-21(28)16-20)30-24-11-10-22(17-23(24)27(32)34)35-15-7-14-31-12-4-3-5-13-31/h6,8-11,16-17,19H,3-5,7,12-15,18H2,1-2H3,(H,29,33)
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MSD

Curated by ChEMBL


Assay Description
Displacement of [3H]AVP from rat vasopressin V1b receptor expressed in CHO cells by whole cell binding assay

Bioorg Med Chem Lett 21: 1871-5 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.081
BindingDB Entry DOI: 10.7270/Q2BR8SG4
More data for this
Ligand-Target Pair
Toxin B


(Peptoclostridium difficile)		BDBM50507115
PNG
(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
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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
Vasopressin V1b receptor


(Homo sapiens (Human))		BDBM50338798
PNG
(CHEMBL1684561 | N-isopropyl-2-(2-(3-methoxyphenyl)...)
Show SMILES COc1cccc(c1)-c1nc2ccc(OCCCN3CCOCC3)cc2c(=O)n1CC(=O)NC(C)C
Show InChI InChI=1S/C27H34N4O5/c1-19(2)28-25(32)18-31-26(20-6-4-7-21(16-20)34-3)29-24-9-8-22(17-23(24)27(31)33)36-13-5-10-30-11-14-35-15-12-30/h4,6-9,16-17,19H,5,10-15,18H2,1-3H3,(H,28,32)
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MSD

Curated by ChEMBL


Assay Description
Displacement of [3H]AVP from human V1b receptor expressed in CHO cells co-expressing VIP-luciferase by whole cell binding assay

Bioorg Med Chem Lett 21: 1871-5 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.081
BindingDB Entry DOI: 10.7270/Q2BR8SG4
More data for this
Ligand-Target Pair
Toxin B


(Peptoclostridium difficile)		BDBM50507107
PNG
(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
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Venenum Biodesign

Curated by ChEMBL


Assay Description
Inhibition of C-terminal 6-His tagged recombinant Clostridium difficile toxin B glucosyltransferase domain assessed as reduction in UDP-glucose hydro...

Bioorg Med Chem Lett 28: 3601-3605 (2018)


Article DOI: 10.1016/j.bmcl.2018.10.047
BindingDB Entry DOI: 10.7270/Q2KP85FQ
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))		BDBM50311657
PNG
(1-(9-(8-fluorochroman-4-yl)-8-oxo-8,9-dihydro-7H-p...)
Show SMILES Fc1cccc2[C@@H](CCOc12)n1c2nc(ncc2[nH]c1=O)-n1cnc2ccc(cc12)C#N |r|
Show InChI InChI=1S/C22H14FN7O2/c23-14-3-1-2-13-17(6-7-32-19(13)14)30-20-16(27-22(30)31)10-25-21(28-20)29-11-26-15-5-4-12(9-24)8-18(15)29/h1-5,8,10-11,17H,6-7H2,(H,27,31)/t17-/m1/s1
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Ligand Pharmaceuticals, Inc

Curated by ChEMBL


Assay Description
Inhibition of human JAK2 (532-1132) by time resolved fluorescence assay

Bioorg Med Chem Lett 19: 6788-92 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.080
BindingDB Entry DOI: 10.7270/Q24B31G4
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))		BDBM50325894
PNG
(CHEMBL1224615 | N-(3-((6-(benzo[d][1,3]dioxol-4-yl...)
Show SMILES Cn1cc(Cc2cccc(n2)-c2cccc3OCOc23)c2cc(NC(=O)CC(C)(C)O)ccc12
Show InChI InChI=1S/C27H27N3O4/c1-27(2,32)14-25(31)29-19-10-11-23-21(13-19)17(15-30(23)3)12-18-6-4-8-22(28-18)20-7-5-9-24-26(20)34-16-33-24/h4-11,13,15,32H,12,14,16H2,1-3H3,(H,29,31)
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Ligand Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]CC55940 human cannabinoid CB1 receptor expressed in CHO cells by luciferase reporter gene assay

Bioorg Med Chem Lett 20: 5449-53 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.091
BindingDB Entry DOI: 10.7270/Q2SN0958
More data for this
Ligand-Target Pair
Integrin alpha-V


(Homo sapiens (Human))		BDBM50277112
PNG
(3-[1-Oxo-6-(1,2,3,4-tetrahydro-benzo[4,5]imidazo[1...)
Show SMILES OC(=O)CC(N1CCc2cc(Oc3cccc4n5CCCNc5nc34)ccc2C1=O)c1cccnc1
Show InChI InChI=1S/C27H25N5O4/c33-24(34)15-22(18-4-2-10-28-16-18)31-13-9-17-14-19(7-8-20(17)26(31)35)36-23-6-1-5-21-25(23)30-27-29-11-3-12-32(21)27/h1-2,4-8,10,14,16,22H,3,9,11-13,15H2,(H,29,30)(H,33,34)
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Pharmacopeia, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human integrin alphavbeta5 receptor by TRF assay

Bioorg Med Chem Lett 19: 352-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.11.074
BindingDB Entry DOI: 10.7270/Q2N016C9
More data for this
Ligand-Target Pair
Vasopressin V1b receptor


(Homo sapiens (Human))		BDBM50338799
PNG
(2-(2-(3-chlorophenyl)-6-(3-morpholinopropoxy)-4-ox...)
Show SMILES CC(C)NC(=O)Cn1c(nc2ccc(OCCCN3CCOCC3)cc2c1=O)-c1cccc(Cl)c1
Show InChI InChI=1S/C26H31ClN4O4/c1-18(2)28-24(32)17-31-25(19-5-3-6-20(27)15-19)29-23-8-7-21(16-22(23)26(31)33)35-12-4-9-30-10-13-34-14-11-30/h3,5-8,15-16,18H,4,9-14,17H2,1-2H3,(H,28,32)
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MSD

Curated by ChEMBL


Assay Description
Displacement of [3H]AVP from human V1b receptor expressed in CHO cells co-expressing VIP-luciferase by whole cell binding assay

Bioorg Med Chem Lett 21: 1871-5 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.081
BindingDB Entry DOI: 10.7270/Q2BR8SG4
More data for this
Ligand-Target Pair
Toxin B


(Peptoclostridium difficile)		BDBM50507127
PNG
(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
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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
PNG
(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
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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
PNG
(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
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n/an/a 5n/an/an/an/an/an/a



Venenum Biodesign

Curated by ChEMBL


Assay Description
Inhibition of C-terminal 6-His tagged recombinant Clostridium difficile toxin B glucosyltransferase domain assessed as reduction in UDP-glucose hydro...

Bioorg Med Chem Lett 28: 3601-3605 (2018)


Article DOI: 10.1016/j.bmcl.2018.10.047
BindingDB Entry DOI: 10.7270/Q2KP85FQ
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))		BDBM50311644
PNG
(1-(9-(2,6-difluorobenzyl)-8-oxo-8,9-dihydro-7H-pur...)
Show SMILES Fc1cccc(F)c1Cn1c2nc(ncc2[nH]c1=O)-n1cnc2ccc(cc12)C#N
Show InChI InChI=1S/C20H11F2N7O/c21-13-2-1-3-14(22)12(13)9-28-18-16(26-20(28)30)8-24-19(27-18)29-10-25-15-5-4-11(7-23)6-17(15)29/h1-6,8,10H,9H2,(H,26,30)
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n/an/a 6n/an/an/an/an/an/a



Ligand Pharmaceuticals, Inc

Curated by ChEMBL


Assay Description
Inhibition of human JAK3 (508-1124) by time resolved fluorescence assay

Bioorg Med Chem Lett 19: 6788-92 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.080
BindingDB Entry DOI: 10.7270/Q24B31G4
More data for this
Ligand-Target Pair
Vasopressin V1b receptor


(Homo sapiens (Human))		BDBM50338811
PNG
(2-(2-(3-chlorophenyl)-4-oxo-6-(3-(piperidin-1-yl)p...)
Show SMILES CC(C)NC(=O)Cn1c(nc2ccc(OCCCN3CCCCC3)cc2c1=O)-c1cccc(Cl)c1
Show InChI InChI=1S/C27H33ClN4O3/c1-19(2)29-25(33)18-32-26(20-8-6-9-21(28)16-20)30-24-11-10-22(17-23(24)27(32)34)35-15-7-14-31-12-4-3-5-13-31/h6,8-11,16-17,19H,3-5,7,12-15,18H2,1-2H3,(H,29,33)
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n/an/a 6n/an/an/an/an/an/a



MSD

Curated by ChEMBL


Assay Description
Displacement of [3H]AVP from human vasopressin V1b receptor expressed in CHO cells by whole cell binding assay

Bioorg Med Chem Lett 21: 1871-5 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.081
BindingDB Entry DOI: 10.7270/Q2BR8SG4
More data for this
Ligand-Target Pair
Vasopressin V1b receptor


(Homo sapiens (Human))		BDBM50338811
PNG
(2-(2-(3-chlorophenyl)-4-oxo-6-(3-(piperidin-1-yl)p...)
Show SMILES CC(C)NC(=O)Cn1c(nc2ccc(OCCCN3CCCCC3)cc2c1=O)-c1cccc(Cl)c1
Show InChI InChI=1S/C27H33ClN4O3/c1-19(2)29-25(33)18-32-26(20-8-6-9-21(28)16-20)30-24-11-10-22(17-23(24)27(32)34)35-15-7-14-31-12-4-3-5-13-31/h6,8-11,16-17,19H,3-5,7,12-15,18H2,1-2H3,(H,29,33)
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n/an/a 6n/an/an/an/an/an/a



MSD

Curated by ChEMBL


Assay Description
Displacement of [3H]AVP from human V1b receptor expressed in CHO cells co-expressing VIP-luciferase by whole cell binding assay

Bioorg Med Chem Lett 21: 1871-5 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.081
BindingDB Entry DOI: 10.7270/Q2BR8SG4
More data for this
Ligand-Target Pair
Toxin B


(Peptoclostridium difficile)		BDBM50507133
PNG
(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
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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
Vasopressin V1b receptor


(Homo sapiens (Human))		BDBM50345055
PNG
(2-(6-(5-((dimethylamino)methyl)-2-fluorophenyl)-2-...)
Show SMILES COc1cccc(c1)-c1nc2ccc(cc2c(=O)n1CC(=O)NC(C)C)-c1cc(CN(C)C)ccc1F
Show InChI InChI=1S/C29H31FN4O3/c1-18(2)31-27(35)17-34-28(21-7-6-8-22(14-21)37-5)32-26-12-10-20(15-24(26)29(34)36)23-13-19(16-33(3)4)9-11-25(23)30/h6-15,18H,16-17H2,1-5H3,(H,31,35)
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n/an/a 7n/an/an/an/an/an/a



MSD

Curated by ChEMBL


Assay Description
Displacement of [3H]AVP from human vasopressin V1b receptor expressed in CHO cells co-expressing VIP-luciferase by scintillation counting-based whole...

Bioorg Med Chem Lett 21: 3813-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.022
BindingDB Entry DOI: 10.7270/Q2CV4J34
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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n/an/a 7n/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
Cannabinoid receptor 1


(Homo sapiens (Human))		BDBM50325888
PNG
(CHEMBL1224534 | N-(1-((6-(benzo[d][1,3]dioxol-4-yl...)
Show SMILES CC(C)(CO)C(=O)Nc1ccc2ccn(Cc3cccc(n3)-c3cccc4OCOc34)c2c1
Show InChI InChI=1S/C26H25N3O4/c1-26(2,15-30)25(31)28-18-10-9-17-11-12-29(22(17)13-18)14-19-5-3-7-21(27-19)20-6-4-8-23-24(20)33-16-32-23/h3-13,30H,14-16H2,1-2H3,(H,28,31)
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n/an/a 7n/an/an/an/an/an/a



Ligand Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]CC55940 human cannabinoid CB1 receptor expressed in CHO cells by luciferase reporter gene assay

Bioorg Med Chem Lett 20: 5449-53 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.091
BindingDB Entry DOI: 10.7270/Q2SN0958
More data for this
Ligand-Target Pair
Toxin B


(Peptoclostridium difficile)		BDBM50507136
PNG
(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
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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
Integrin alpha-V


(Homo sapiens (Human))		BDBM50277098
PNG
(3-[1-Oxo-6-(1,2,3,4-tetrahydro-benzo[4,5]imidazo[1...)
Show SMILES OC(=O)CCN1CCc2cc(Oc3cccc4n5CCCNc5nc34)ccc2C1=O
Show InChI InChI=1S/C22H22N4O4/c27-19(28)8-12-25-11-7-14-13-15(5-6-16(14)21(25)29)30-18-4-1-3-17-20(18)24-22-23-9-2-10-26(17)22/h1,3-6,13H,2,7-12H2,(H,23,24)(H,27,28)
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n/an/a 7n/an/an/an/an/an/a



Pharmacopeia, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human integrin alphavbeta3 receptor by TRF assay

Bioorg Med Chem Lett 19: 352-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.11.074
BindingDB Entry DOI: 10.7270/Q2N016C9
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))		BDBM50311640
PNG
(1-(8-oxo-9-(tetrahydro-2H-pyran-4-yl)-8,9-dihydro-...)
Show SMILES O=c1[nH]c2cnc(nc2n1C1CCOCC1)-n1cnc2ccc(cc12)C#N
Show InChI InChI=1S/C18H15N7O2/c19-8-11-1-2-13-15(7-11)24(10-21-13)17-20-9-14-16(23-17)25(18(26)22-14)12-3-5-27-6-4-12/h1-2,7,9-10,12H,3-6H2,(H,22,26)
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Ligand Pharmaceuticals, Inc

Curated by ChEMBL


Assay Description
Inhibition of human JAK3 (508-1124) by time resolved fluorescence assay

Bioorg Med Chem Lett 19: 6788-92 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.080
BindingDB Entry DOI: 10.7270/Q24B31G4
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))		BDBM50325892
PNG
(CHEMBL1224613 | N-(3-((6-(benzo[d][1,3]dioxol-4-yl...)
Show SMILES Cn1cc(Cc2cccc(n2)-c2cccc3OCOc23)c2cc(NC(=O)C(C)(C)CO)ccc12
Show InChI InChI=1S/C27H27N3O4/c1-27(2,15-31)26(32)29-19-10-11-23-21(13-19)17(14-30(23)3)12-18-6-4-8-22(28-18)20-7-5-9-24-25(20)34-16-33-24/h4-11,13-14,31H,12,15-16H2,1-3H3,(H,29,32)
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Ligand Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]CC55940 human cannabinoid CB1 receptor expressed in CHO cells by luciferase reporter gene assay

Bioorg Med Chem Lett 20: 5449-53 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.091
BindingDB Entry DOI: 10.7270/Q2SN0958
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))		BDBM50156754
PNG
((S)-N-methoxy-4-methyl-3-(4-(methyl(neopentyl)amin...)
Show SMILES CONC(=O)c1ccc(C)c(Nc2nc(N[C@H]3CCNC3)nc(n2)N(C)CC(C)(C)C)c1 |r|
Show InChI InChI=1S/C22H34N8O2/c1-14-7-8-15(18(31)29-32-6)11-17(14)25-20-26-19(24-16-9-10-23-12-16)27-21(28-20)30(5)13-22(2,3)4/h7-8,11,16,23H,9-10,12-13H2,1-6H3,(H,29,31)(H2,24,25,26,27,28)/t16-/m0/s1
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n/an/a 8n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of human p38-alpha expressed in Escherichia coli

J Med Chem 47: 6283-91 (2004)


Article DOI: 10.1021/jm049521d
BindingDB Entry DOI: 10.7270/Q2WS8SR1
More data for this
Ligand-Target Pair
Toxin B


(Peptoclostridium difficile)		BDBM50507126
PNG
(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
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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
PNG
(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
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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
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