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Compile Data Set for Download or QSAR

Found 329 hits from Boehringer Ingelheim (Canada) Ltd   
Target/Host
(Institution)
LigandTarget/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
pHTemp
°C
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50071982
PNG
((R)-3-((S)-2-Acetylamino-3-carboxy-propionylamino)...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H](CC(O)=O)NC(=O)[C@H](CC(O)=O)NC(C)=O)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CS)C(O)=O
Show InChI InChI=1S/C29H46N6O12S/c1-6-14(4)23(34-25(42)17(11-21(39)40)31-24(41)16(10-20(37)38)30-15(5)36)27(44)33-22(13(2)3)28(45)35-9-7-8-19(35)26(43)32-18(12-48)29(46)47/h13-14,16-19,22-23,48H,6-12H2,1-5H3,(H,30,36)(H,31,41)(H,32,43)(H,33,44)(H,34,42)(H,37,38)(H,39,40)(H,46,47)/t14-,16-,17+,18-,19+,22-,23-/m0/s1
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600n/an/an/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd

Curated by ChEMBL


Assay Description
Inhibition of hepatitis C virus (HCV) NS3 protease.


Bioorg Med Chem Lett 8: 2719-24 (1999)


Article DOI: 10.1016/s0960-894x(98)00480-6
BindingDB Entry DOI: 10.7270/Q2V69HRX
More data for this
Ligand-Target Pair
Hepatitis C virus NS5B RNA-dependent RNA polymerase


(Hepatitis C virus)
BDBM50142042
PNG
((S)-2-[(1-Cyclohexyl-2-furan-3-yl-1H-benzoimidazol...)
Show SMILES OC(=O)[C@H](Cc1c[nH]c2ccc(NC(=O)C(O)=O)cc12)NC(=O)c1ccc2n(C3CCCCC3)c(nc2c1)-c1ccoc1
Show InChI InChI=1S/C31H29N5O7/c37-28(35-25(30(39)40)13-19-15-32-23-8-7-20(14-22(19)23)33-29(38)31(41)42)17-6-9-26-24(12-17)34-27(18-10-11-43-16-18)36(26)21-4-2-1-3-5-21/h6-12,14-16,21,25,32H,1-5,13H2,(H,33,38)(H,35,37)(H,39,40)(H,41,42)/t25-/m0/s1
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n/an/a 8n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd

Curated by ChEMBL


Assay Description
Concentration required for inhibiting hepatitis C virus NS5B RNA polymerase activity.


Bioorg Med Chem Lett 14: 967-71 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.032
BindingDB Entry DOI: 10.7270/Q29C6WVF
More data for this
Ligand-Target Pair
Hepatitis C virus NS5B RNA-dependent RNA polymerase


(Hepatitis C virus)
BDBM50142047
PNG
((S)-2-[(1-Cyclohexyl-2-furan-3-yl-1H-benzoimidazol...)
Show SMILES OC(=O)[C@H](Cc1c[nH]c2ccc(cc12)-c1nnn[nH]1)NC(=O)c1ccc2n(C3CCCCC3)c(nc2c1)-c1ccoc1
Show InChI InChI=1S/C30H28N8O4/c39-29(33-25(30(40)41)14-20-15-31-23-8-6-17(12-22(20)23)27-34-36-37-35-27)18-7-9-26-24(13-18)32-28(19-10-11-42-16-19)38(26)21-4-2-1-3-5-21/h6-13,15-16,21,25,31H,1-5,14H2,(H,33,39)(H,40,41)(H,34,35,36,37)/t25-/m0/s1
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n/an/a 15n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd

Curated by ChEMBL


Assay Description
Concentration required for inhibiting hepatitis C virus NS5B RNA polymerase activity.


Bioorg Med Chem Lett 14: 967-71 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.032
BindingDB Entry DOI: 10.7270/Q29C6WVF
More data for this
Ligand-Target Pair
Hepatitis C virus NS5B RNA-dependent RNA polymerase


(Hepatitis C virus)
BDBM50142043
PNG
((2S)-3-(5-(carboxymethoxy)-1H-indol-3-yl)-2-(1-cyc...)
Show SMILES OC(=O)COc1ccc2[nH]cc(C[C@H](NC(=O)c3ccc4n(C5CCCCC5)c(nc4c3)-c3ccoc3)C(O)=O)c2c1
Show InChI InChI=1S/C31H30N4O7/c36-28(37)17-42-22-7-8-24-23(14-22)20(15-32-24)13-26(31(39)40)34-30(38)18-6-9-27-25(12-18)33-29(19-10-11-41-16-19)35(27)21-4-2-1-3-5-21/h6-12,14-16,21,26,32H,1-5,13,17H2,(H,34,38)(H,36,37)(H,39,40)/t26-/m0/s1
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n/an/a 19n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd

Curated by ChEMBL


Assay Description
Concentration required for inhibiting hepatitis C virus NS5B RNA polymerase activity.


Bioorg Med Chem Lett 14: 967-71 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.032
BindingDB Entry DOI: 10.7270/Q29C6WVF
More data for this
Ligand-Target Pair
Hepatitis C virus NS5B RNA-dependent RNA polymerase


(Hepatitis C virus)
BDBM50142041
PNG
(3-{(S)-2-Carboxy-2-[(1-cyclohexyl-2-furan-3-yl-1H-...)
Show SMILES OC(=O)[C@H](Cc1c[nH]c2ccc(cc12)C(O)=O)NC(=O)c1ccc2n(C3CCCCC3)c(nc2c1)-c1ccoc1
Show InChI InChI=1S/C30H28N4O6/c35-28(33-25(30(38)39)14-20-15-31-23-8-6-18(29(36)37)12-22(20)23)17-7-9-26-24(13-17)32-27(19-10-11-40-16-19)34(26)21-4-2-1-3-5-21/h6-13,15-16,21,25,31H,1-5,14H2,(H,33,35)(H,36,37)(H,38,39)/t25-/m0/s1
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n/an/a 20n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd

Curated by ChEMBL


Assay Description
Concentration required for inhibiting hepatitis C virus NS5B RNA polymerase activity.


Bioorg Med Chem Lett 14: 967-71 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.032
BindingDB Entry DOI: 10.7270/Q29C6WVF
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50071966
PNG
((R)-3-((S)-2-Acetylamino-3-carboxy-propionylamino)...)
Show SMILES CCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)CC)C(C)C)C(=O)C(=O)NCc1ccccc1
Show InChI InChI=1S/C39H57N7O12/c1-7-13-25(33(52)38(57)40-20-24-14-10-9-11-15-24)42-36(55)28-16-12-17-46(28)39(58)31(21(3)4)44-37(56)32(22(5)8-2)45-35(54)27(19-30(50)51)43-34(53)26(18-29(48)49)41-23(6)47/h9-11,14-15,21-22,25-28,31-32H,7-8,12-13,16-20H2,1-6H3,(H,40,57)(H,41,47)(H,42,55)(H,43,53)(H,44,56)(H,45,54)(H,48,49)(H,50,51)/t22-,25-,26-,27-,28-,31-,32-/m0/s1
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n/an/a 30n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd

Curated by ChEMBL


Assay Description
Compound was tested for inhibition of human leucocyte elastase (HLE)


Bioorg Med Chem Lett 8: 2719-24 (1999)


Article DOI: 10.1016/s0960-894x(98)00480-6
BindingDB Entry DOI: 10.7270/Q2V69HRX
More data for this
Ligand-Target Pair
Hepatitis C virus NS5B RNA-dependent RNA polymerase


(Hepatitis C virus)
BDBM50142056
PNG
((S)-3-(5-Carbamoyl-1H-indol-3-yl)-2-[(1-cyclohexyl...)
Show SMILES NC(=O)c1ccc2[nH]cc(C[C@H](NC(=O)c3ccc4n(C5CCCCC5)c(nc4c3)-c3ccoc3)C(O)=O)c2c1
Show InChI InChI=1S/C30H29N5O5/c31-27(36)17-6-8-23-22(12-17)20(15-32-23)14-25(30(38)39)34-29(37)18-7-9-26-24(13-18)33-28(19-10-11-40-16-19)35(26)21-4-2-1-3-5-21/h6-13,15-16,21,25,32H,1-5,14H2,(H2,31,36)(H,34,37)(H,38,39)/t25-/m0/s1
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n/an/a 37n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd

Curated by ChEMBL


Assay Description
Concentration required for inhibiting hepatitis C virus NS5B RNA polymerase activity.


Bioorg Med Chem Lett 14: 967-71 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.032
BindingDB Entry DOI: 10.7270/Q29C6WVF
More data for this
Ligand-Target Pair
Hepatitis C virus NS5B RNA-dependent RNA polymerase


(Hepatitis C virus)
BDBM50142052
PNG
((2S)-2-(1-cyclohexyl-2-(furan-3-yl)-1H-benzo[d]imi...)
Show SMILES OC(=O)[C@H](Cc1c[nH]c2ccc(O)cc12)NC(=O)c1ccc2n(C3CCCCC3)c(nc2c1)-c1ccoc1
Show InChI InChI=1S/C29H28N4O5/c34-21-7-8-23-22(14-21)19(15-30-23)13-25(29(36)37)32-28(35)17-6-9-26-24(12-17)31-27(18-10-11-38-16-18)33(26)20-4-2-1-3-5-20/h6-12,14-16,20,25,30,34H,1-5,13H2,(H,32,35)(H,36,37)/t25-/m0/s1
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n/an/a 50n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd

Curated by ChEMBL


Assay Description
Concentration required for inhibiting hepatitis C virus NS5B RNA polymerase activity.


Bioorg Med Chem Lett 14: 967-71 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.032
BindingDB Entry DOI: 10.7270/Q29C6WVF
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50071973
PNG
((S)-3-((S)-2-Acetylamino-3-carboxy-propionylamino)...)
Show SMILES CCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](CC(O)=O)NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)CC)C(C)C)C(=O)C(F)(F)C(F)(F)F
Show InChI InChI=1S/C33H49F5N6O11/c1-7-10-18(26(50)32(34,35)33(36,37)38)40-29(53)21-11-9-12-44(21)31(55)24(15(3)4)42-30(54)25(16(5)8-2)43-28(52)20(14-23(48)49)41-27(51)19(13-22(46)47)39-17(6)45/h15-16,18-21,24-25H,7-14H2,1-6H3,(H,39,45)(H,40,53)(H,41,51)(H,42,54)(H,43,52)(H,46,47)(H,48,49)/t16-,18-,19-,20+,21-,24-,25-/m0/s1
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n/an/a 60n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd

Curated by ChEMBL


Assay Description
Compound was tested for inhibition of human leucocyte elastase (HLE)


Bioorg Med Chem Lett 8: 2719-24 (1999)


Article DOI: 10.1016/s0960-894x(98)00480-6
BindingDB Entry DOI: 10.7270/Q2V69HRX
More data for this
Ligand-Target Pair
Hepatitis C virus NS5B RNA-dependent RNA polymerase


(Hepatitis C virus)
BDBM50142045
PNG
((S)-3-(5-Acetylamino-1H-indol-3-yl)-2-[(1-cyclohex...)
Show SMILES CC(=O)Nc1ccc2[nH]cc(C[C@H](NC(=O)c3ccc4n(C5CCCCC5)c(nc4c3)-c3ccoc3)C(O)=O)c2c1
Show InChI InChI=1S/C31H31N5O5/c1-18(37)33-22-8-9-25-24(15-22)21(16-32-25)14-27(31(39)40)35-30(38)19-7-10-28-26(13-19)34-29(20-11-12-41-17-20)36(28)23-5-3-2-4-6-23/h7-13,15-17,23,27,32H,2-6,14H2,1H3,(H,33,37)(H,35,38)(H,39,40)/t27-/m0/s1
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n/an/a 60n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd

Curated by ChEMBL


Assay Description
Concentration required for inhibiting hepatitis C virus NS5B RNA polymerase activity.


Bioorg Med Chem Lett 14: 967-71 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.032
BindingDB Entry DOI: 10.7270/Q29C6WVF
More data for this
Ligand-Target Pair
Pancreatic elastase


(Sus scrofa (Pig))
BDBM50071966
PNG
((R)-3-((S)-2-Acetylamino-3-carboxy-propionylamino)...)
Show SMILES CCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)CC)C(C)C)C(=O)C(=O)NCc1ccccc1
Show InChI InChI=1S/C39H57N7O12/c1-7-13-25(33(52)38(57)40-20-24-14-10-9-11-15-24)42-36(55)28-16-12-17-46(28)39(58)31(21(3)4)44-37(56)32(22(5)8-2)45-35(54)27(19-30(50)51)43-34(53)26(18-29(48)49)41-23(6)47/h9-11,14-15,21-22,25-28,31-32H,7-8,12-13,16-20H2,1-6H3,(H,40,57)(H,41,47)(H,42,55)(H,43,53)(H,44,56)(H,45,54)(H,48,49)(H,50,51)/t22-,25-,26-,27-,28-,31-,32-/m0/s1
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Boehringer Ingelheim (Canada) Ltd

Curated by ChEMBL


Assay Description
Compound was tested for inhibition of porcine pancreatic elastase (PPE)


Bioorg Med Chem Lett 8: 2719-24 (1999)


Article DOI: 10.1016/s0960-894x(98)00480-6
BindingDB Entry DOI: 10.7270/Q2V69HRX
More data for this
Ligand-Target Pair
Pancreatic elastase


(Sus scrofa (Pig))
BDBM50071968
PNG
((S)-3-((S)-2-Acetylamino-3-carboxy-propionylamino)...)
Show SMILES CCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](CC(O)=O)NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)CC)C(C)C)C(=O)C(=O)NCc1ccccc1
Show InChI InChI=1S/C39H57N7O12/c1-7-13-25(33(52)38(57)40-20-24-14-10-9-11-15-24)42-36(55)28-16-12-17-46(28)39(58)31(21(3)4)44-37(56)32(22(5)8-2)45-35(54)27(19-30(50)51)43-34(53)26(18-29(48)49)41-23(6)47/h9-11,14-15,21-22,25-28,31-32H,7-8,12-13,16-20H2,1-6H3,(H,40,57)(H,41,47)(H,42,55)(H,43,53)(H,44,56)(H,45,54)(H,48,49)(H,50,51)/t22-,25-,26-,27+,28-,31-,32-/m0/s1
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Boehringer Ingelheim (Canada) Ltd

Curated by ChEMBL


Assay Description
Compound was tested for inhibition of porcine pancreatic elastase (PPE)


Bioorg Med Chem Lett 8: 2719-24 (1999)


Article DOI: 10.1016/s0960-894x(98)00480-6
BindingDB Entry DOI: 10.7270/Q2V69HRX
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50071983
PNG
((S)-3-((S)-2-Acetylamino-3-carboxy-propionylamino)...)
Show SMILES CCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](CC(O)=O)NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)CC)C(C)C)C(=O)C(F)(F)F
Show InChI InChI=1S/C32H49F3N6O11/c1-7-10-18(26(47)32(33,34)35)37-29(50)21-11-9-12-41(21)31(52)24(15(3)4)39-30(51)25(16(5)8-2)40-28(49)20(14-23(45)46)38-27(48)19(13-22(43)44)36-17(6)42/h15-16,18-21,24-25H,7-14H2,1-6H3,(H,36,42)(H,37,50)(H,38,48)(H,39,51)(H,40,49)(H,43,44)(H,45,46)/t16-,18-,19-,20+,21-,24-,25-/m0/s1
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Boehringer Ingelheim (Canada) Ltd

Curated by ChEMBL


Assay Description
Compound was tested for inhibition of human leucocyte elastase (HLE)


Bioorg Med Chem Lett 8: 2719-24 (1999)


Article DOI: 10.1016/s0960-894x(98)00480-6
BindingDB Entry DOI: 10.7270/Q2V69HRX
More data for this
Ligand-Target Pair
Pancreatic elastase


(Sus scrofa (Pig))
BDBM50071973
PNG
((S)-3-((S)-2-Acetylamino-3-carboxy-propionylamino)...)
Show SMILES CCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](CC(O)=O)NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)CC)C(C)C)C(=O)C(F)(F)C(F)(F)F
Show InChI InChI=1S/C33H49F5N6O11/c1-7-10-18(26(50)32(34,35)33(36,37)38)40-29(53)21-11-9-12-44(21)31(55)24(15(3)4)42-30(54)25(16(5)8-2)43-28(52)20(14-23(48)49)41-27(51)19(13-22(46)47)39-17(6)45/h15-16,18-21,24-25H,7-14H2,1-6H3,(H,39,45)(H,40,53)(H,41,51)(H,42,54)(H,43,52)(H,46,47)(H,48,49)/t16-,18-,19-,20+,21-,24-,25-/m0/s1
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Boehringer Ingelheim (Canada) Ltd

Curated by ChEMBL


Assay Description
Compound was tested for inhibition of porcine pancreatic elastase (PPE)


Bioorg Med Chem Lett 8: 2719-24 (1999)


Article DOI: 10.1016/s0960-894x(98)00480-6
BindingDB Entry DOI: 10.7270/Q2V69HRX
More data for this
Ligand-Target Pair
Human herpes virus 5 capsid protein P40


(Human cytomegalovirus (strain AD169) (HHV-5) (Huma...)
BDBM50070439
PNG
(2-{(S)-2-[(S)-2-(3,3-Dimethyl-butyrylamino)-3,3-di...)
Show SMILES CC[C@H](NC(=O)N1C(CC1=O)SC[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)CC(C)(C)C)C(C)(C)C)c1ccccc1
Show InChI InChI=1S/C31H50N4O4S/c1-10-23(21-14-12-11-13-15-21)33-29(39)35-25(37)17-26(35)40-19-22(16-20(2)3)32-28(38)27(31(7,8)9)34-24(36)18-30(4,5)6/h11-15,20,22-23,26-27H,10,16-19H2,1-9H3,(H,32,38)(H,33,39)(H,34,36)/t22-,23-,26?,27+/m0/s1
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n/an/a 70n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against human cytomegalovirus(HCMV) protease


Bioorg Med Chem Lett 8: 1437-42 (1999)


Article DOI: 10.1016/s0960-894x(98)00240-6
BindingDB Entry DOI: 10.7270/Q2J67G20
More data for this
Ligand-Target Pair
Hepatitis C virus NS5B RNA-dependent RNA polymerase


(Hepatitis C virus)
BDBM50142053
PNG
((S)-3-(5-Amino-1H-indol-3-yl)-2-[(1-cyclohexyl-2-f...)
Show SMILES Nc1ccc2[nH]cc(C[C@H](NC(=O)c3ccc4n(C5CCCCC5)c(nc4c3)-c3ccoc3)C(O)=O)c2c1
Show InChI InChI=1S/C29H29N5O4/c30-20-7-8-23-22(14-20)19(15-31-23)13-25(29(36)37)33-28(35)17-6-9-26-24(12-17)32-27(18-10-11-38-16-18)34(26)21-4-2-1-3-5-21/h6-12,14-16,21,25,31H,1-5,13,30H2,(H,33,35)(H,36,37)/t25-/m0/s1
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n/an/a 90n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd

Curated by ChEMBL


Assay Description
Concentration required for inhibiting hepatitis C virus NS5B RNA polymerase activity.


Bioorg Med Chem Lett 14: 967-71 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.032
BindingDB Entry DOI: 10.7270/Q29C6WVF
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50071968
PNG
((S)-3-((S)-2-Acetylamino-3-carboxy-propionylamino)...)
Show SMILES CCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](CC(O)=O)NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)CC)C(C)C)C(=O)C(=O)NCc1ccccc1
Show InChI InChI=1S/C39H57N7O12/c1-7-13-25(33(52)38(57)40-20-24-14-10-9-11-15-24)42-36(55)28-16-12-17-46(28)39(58)31(21(3)4)44-37(56)32(22(5)8-2)45-35(54)27(19-30(50)51)43-34(53)26(18-29(48)49)41-23(6)47/h9-11,14-15,21-22,25-28,31-32H,7-8,12-13,16-20H2,1-6H3,(H,40,57)(H,41,47)(H,42,55)(H,43,53)(H,44,56)(H,45,54)(H,48,49)(H,50,51)/t22-,25-,26-,27+,28-,31-,32-/m0/s1
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n/an/a 100n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd

Curated by ChEMBL


Assay Description
Compound was tested for inhibition of human leucocyte elastase (HLE)


Bioorg Med Chem Lett 8: 2719-24 (1999)


Article DOI: 10.1016/s0960-894x(98)00480-6
BindingDB Entry DOI: 10.7270/Q2V69HRX
More data for this
Ligand-Target Pair
Hepatitis C virus NS5B RNA-dependent RNA polymerase


(Hepatitis C virus)
BDBM50142044
PNG
((S)-3-[5-(1-Carboxy-1-methyl-ethoxy)-1H-indol-3-yl...)
Show SMILES CC(C)(Oc1ccc2[nH]cc(C[C@H](NC(=O)c3ccc4n(C5CCCCC5)c(nc4c3)-c3ccoc3)C(O)=O)c2c1)C(O)=O
Show InChI InChI=1S/C33H34N4O7/c1-33(2,32(41)42)44-23-9-10-25-24(16-23)21(17-34-25)15-27(31(39)40)36-30(38)19-8-11-28-26(14-19)35-29(20-12-13-43-18-20)37(28)22-6-4-3-5-7-22/h8-14,16-18,22,27,34H,3-7,15H2,1-2H3,(H,36,38)(H,39,40)(H,41,42)/t27-/m0/s1
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n/an/a 100n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd

Curated by ChEMBL


Assay Description
Concentration required for inhibiting hepatitis C virus NS5B RNA polymerase activity.


Bioorg Med Chem Lett 14: 967-71 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.032
BindingDB Entry DOI: 10.7270/Q29C6WVF
More data for this
Ligand-Target Pair
Hepatitis C virus NS5B RNA-dependent RNA polymerase


(Hepatitis C virus)
BDBM50142049
PNG
((S)-2-[(1-Cyclohexyl-2-furan-3-yl-1H-benzoimidazol...)
Show SMILES CS(=O)(=O)Nc1ccc2[nH]cc(C[C@H](NC(=O)c3ccc4n(C5CCCCC5)c(nc4c3)-c3ccoc3)C(O)=O)c2c1
Show InChI InChI=1S/C30H31N5O6S/c1-42(39,40)34-21-8-9-24-23(15-21)20(16-31-24)14-26(30(37)38)33-29(36)18-7-10-27-25(13-18)32-28(19-11-12-41-17-19)35(27)22-5-3-2-4-6-22/h7-13,15-17,22,26,31,34H,2-6,14H2,1H3,(H,33,36)(H,37,38)/t26-/m0/s1
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n/an/a 120n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd

Curated by ChEMBL


Assay Description
Concentration required for inhibiting hepatitis C virus NS5B RNA polymerase activity.


Bioorg Med Chem Lett 14: 967-71 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.032
BindingDB Entry DOI: 10.7270/Q29C6WVF
More data for this
Ligand-Target Pair
Hepatitis C virus NS5B RNA-dependent RNA polymerase


(Hepatitis C virus)
BDBM50142050
PNG
((S)-2-(1-cyclohexyl-2-(pyridin-2-yl)-1H-benzo[d]im...)
Show SMILES OC(=O)[C@H](Cc1c[nH]c2ccc(O)cc12)NC(=O)c1ccc2n(C3CCCCC3)c(nc2c1)-c1ccccn1
Show InChI InChI=1S/C30H29N5O4/c36-21-10-11-23-22(16-21)19(17-32-23)15-26(30(38)39)34-29(37)18-9-12-27-25(14-18)33-28(24-8-4-5-13-31-24)35(27)20-6-2-1-3-7-20/h4-5,8-14,16-17,20,26,32,36H,1-3,6-7,15H2,(H,34,37)(H,38,39)/t26-/m0/s1
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n/an/a 140n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd

Curated by ChEMBL


Assay Description
Concentration required for inhibiting hepatitis C virus NS5B RNA polymerase activity.


Bioorg Med Chem Lett 14: 967-71 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.032
BindingDB Entry DOI: 10.7270/Q29C6WVF
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50070444
PNG
((3R,4S)-3-Methyl-2-oxo-4-(pyridin-2-ylmethylsulfan...)
Show SMILES CC[C@@H](NC(=O)N1[C@@H](SCc2ccccn2)[C@H](C)C1=O)c1ccccc1
Show InChI InChI=1S/C20H23N3O2S/c1-3-17(15-9-5-4-6-10-15)22-20(25)23-18(24)14(2)19(23)26-13-16-11-7-8-12-21-16/h4-12,14,17,19H,3,13H2,1-2H3,(H,22,25)/t14-,17-,19+/m1/s1
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n/an/a<150n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against alpha-chymotrypsin


Bioorg Med Chem Lett 8: 1437-42 (1999)


Article DOI: 10.1016/s0960-894x(98)00240-6
BindingDB Entry DOI: 10.7270/Q2J67G20
More data for this
Ligand-Target Pair
Hepatitis C virus NS5B RNA-dependent RNA polymerase


(Hepatitis C virus)
BDBM50142048
PNG
((S)-2-[(1-Cyclohexyl-2-furan-3-yl-1H-benzoimidazol...)
Show SMILES OC(=O)[C@H](Cc1c[nH]c2ccc(NS(=O)(=O)C(F)(F)F)cc12)NC(=O)c1ccc2n(C3CCCCC3)c(nc2c1)-c1ccoc1
Show InChI InChI=1S/C30H28F3N5O6S/c31-30(32,33)45(42,43)37-20-7-8-23-22(14-20)19(15-34-23)13-25(29(40)41)36-28(39)17-6-9-26-24(12-17)35-27(18-10-11-44-16-18)38(26)21-4-2-1-3-5-21/h6-12,14-16,21,25,34,37H,1-5,13H2,(H,36,39)(H,40,41)/t25-/m0/s1
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n/an/a 150n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd

Curated by ChEMBL


Assay Description
Concentration required for inhibiting hepatitis C virus NS5B RNA polymerase activity.


Bioorg Med Chem Lett 14: 967-71 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.032
BindingDB Entry DOI: 10.7270/Q29C6WVF
More data for this
Ligand-Target Pair
Hepatitis C virus NS5B RNA-dependent RNA polymerase


(Hepatitis C virus)
BDBM50142069
PNG
((R)-2-[(1-Cyclohexyl-2-furan-3-yl-1H-benzoimidazol...)
Show SMILES Cn1cc(C[C@@H](NC(=O)c2ccc3n(C4CCCCC4)c(nc3c2)-c2ccoc2)C(O)=O)c2cc(O)ccc12
Show InChI InChI=1S/C30H30N4O5/c1-33-16-20(23-15-22(35)8-10-26(23)33)14-25(30(37)38)32-29(36)18-7-9-27-24(13-18)31-28(19-11-12-39-17-19)34(27)21-5-3-2-4-6-21/h7-13,15-17,21,25,35H,2-6,14H2,1H3,(H,32,36)(H,37,38)/t25-/m1/s1
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n/an/a 160n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd

Curated by ChEMBL


Assay Description
Concentration required for inhibiting hepatitis C virus NS5B RNA polymerase activity.


Bioorg Med Chem Lett 14: 967-71 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.032
BindingDB Entry DOI: 10.7270/Q29C6WVF
More data for this
Ligand-Target Pair
Pancreatic elastase


(Sus scrofa (Pig))
BDBM50071983
PNG
((S)-3-((S)-2-Acetylamino-3-carboxy-propionylamino)...)
Show SMILES CCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](CC(O)=O)NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)CC)C(C)C)C(=O)C(F)(F)F
Show InChI InChI=1S/C32H49F3N6O11/c1-7-10-18(26(47)32(33,34)35)37-29(50)21-11-9-12-41(21)31(52)24(15(3)4)39-30(51)25(16(5)8-2)40-28(49)20(14-23(45)46)38-27(48)19(13-22(43)44)36-17(6)42/h15-16,18-21,24-25H,7-14H2,1-6H3,(H,36,42)(H,37,50)(H,38,48)(H,39,51)(H,40,49)(H,43,44)(H,45,46)/t16-,18-,19-,20+,21-,24-,25-/m0/s1
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n/an/a 190n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd

Curated by ChEMBL


Assay Description
Compound was tested for inhibition of porcine pancreatic elastase (PPE)


Bioorg Med Chem Lett 8: 2719-24 (1999)


Article DOI: 10.1016/s0960-894x(98)00480-6
BindingDB Entry DOI: 10.7270/Q2V69HRX
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (human))
BDBM50437045
PNG
(CHEMBL2403225)
Show SMILES COc1ccnc(Oc2ccc3n(Cc4ccc(F)cc4F)cnc(=O)c3c2)c1C(F)(F)F
Show InChI InChI=1S/C22H14F5N3O3/c1-32-18-6-7-28-21(19(18)22(25,26)27)33-14-4-5-17-15(9-14)20(31)29-11-30(17)10-12-2-3-13(23)8-16(12)24/h2-9,11H,10H2,1H3
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n/an/a 300n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 (unknown origin)


Bioorg Med Chem Lett 23: 4132-40 (2013)


Article DOI: 10.1016/j.bmcl.2013.05.037
BindingDB Entry DOI: 10.7270/Q21V5GC5
More data for this
Ligand-Target Pair
Human herpes virus 5 capsid protein P40


(Human cytomegalovirus (strain AD169) (HHV-5) (Huma...)
BDBM50070446
PNG
(((S)-2,2-Dimethyl-1-{(S)-3-methyl-1-[4-oxo-1-((S)-...)
Show SMILES CC(C)C[C@@H](COC1CC(=O)N1C(=O)N[C@@H](C)c1ccccc1)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C
Show InChI InChI=1S/C29H46N4O6/c1-18(2)15-21(31-25(35)24(28(4,5)6)32-27(37)39-29(7,8)9)17-38-23-16-22(34)33(23)26(36)30-19(3)20-13-11-10-12-14-20/h10-14,18-19,21,23-24H,15-17H2,1-9H3,(H,30,36)(H,31,35)(H,32,37)/t19-,21-,23?,24+/m0/s1
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n/an/a 300n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against human cytomegalovirus(HCMV) protease


Bioorg Med Chem Lett 8: 1437-42 (1999)


Article DOI: 10.1016/s0960-894x(98)00240-6
BindingDB Entry DOI: 10.7270/Q2J67G20
More data for this
Ligand-Target Pair
Human herpes virus 5 capsid protein P40


(Human cytomegalovirus (strain AD169) (HHV-5) (Huma...)
BDBM50070440
PNG
(CHEMBL35762 | {(S)-1-[(S)-1-(1-Benzylcarbamoyl-4-o...)
Show SMILES CC(C)C[C@@H](CSC1CC(=O)N1C(=O)NCc1ccccc1)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C
Show InChI InChI=1S/C28H44N4O5S/c1-18(2)14-20(30-24(34)23(27(3,4)5)31-26(36)37-28(6,7)8)17-38-22-15-21(33)32(22)25(35)29-16-19-12-10-9-11-13-19/h9-13,18,20,22-23H,14-17H2,1-8H3,(H,29,35)(H,30,34)(H,31,36)/t20-,22?,23+/m0/s1
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n/an/a 400n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against human cytomegalovirus(HCMV) protease


Bioorg Med Chem Lett 8: 1437-42 (1999)


Article DOI: 10.1016/s0960-894x(98)00240-6
BindingDB Entry DOI: 10.7270/Q2J67G20
More data for this
Ligand-Target Pair
Hepatitis C virus NS5B RNA-dependent RNA polymerase


(Hepatitis C virus)
BDBM50142065
PNG
(CHEMBL177283 | [(1-Cyclohexyl-2-furan-3-yl-1H-benz...)
Show SMILES COc1ccc(cc1OC)[C@H](NC(=O)c1ccc2n(C3CCCCC3)c(nc2c1)-c1ccoc1)C(O)=O
Show InChI InChI=1S/C28H29N3O6/c1-35-23-11-9-17(15-24(23)36-2)25(28(33)34)30-27(32)18-8-10-22-21(14-18)29-26(19-12-13-37-16-19)31(22)20-6-4-3-5-7-20/h8-16,20,25H,3-7H2,1-2H3,(H,30,32)(H,33,34)/t25-/m0/s1
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n/an/a 400n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd

Curated by ChEMBL


Assay Description
Concentration required for inhibiting hepatitis C virus NS5B RNA polymerase activity.


Bioorg Med Chem Lett 14: 967-71 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.032
BindingDB Entry DOI: 10.7270/Q29C6WVF
More data for this
Ligand-Target Pair
Hepatitis C virus NS5B RNA-dependent RNA polymerase


(Hepatitis C virus)
BDBM50142064
PNG
((S)-2-[(1-Cyclohexyl-2-furan-3-yl-1H-benzoimidazol...)
Show SMILES OC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1ccc2n(C3CCCCC3)c(nc2c1)-c1ccoc1
Show InChI InChI=1S/C27H27N3O5/c31-21-9-6-17(7-10-21)14-23(27(33)34)29-26(32)18-8-11-24-22(15-18)28-25(19-12-13-35-16-19)30(24)20-4-2-1-3-5-20/h6-13,15-16,20,23,31H,1-5,14H2,(H,29,32)(H,33,34)/t23-/m0/s1
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n/an/a 400n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd

Curated by ChEMBL


Assay Description
Concentration required for inhibiting hepatitis C virus NS5B RNA polymerase activity.


Bioorg Med Chem Lett 14: 967-71 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.032
BindingDB Entry DOI: 10.7270/Q29C6WVF
More data for this
Ligand-Target Pair
Hepatitis C virus NS5B RNA-dependent RNA polymerase


(Hepatitis C virus)
BDBM50142051
PNG
((S)-2-[(1-Cyclohexyl-2-furan-3-yl-1H-benzoimidazol...)
Show SMILES COc1ccc2[nH]cc(C[C@H](NC(=O)c3ccc4n(C5CCCCC5)c(nc4c3)-c3ccoc3)C(O)=O)c2c1
Show InChI InChI=1S/C30H30N4O5/c1-38-22-8-9-24-23(15-22)20(16-31-24)14-26(30(36)37)33-29(35)18-7-10-27-25(13-18)32-28(19-11-12-39-17-19)34(27)21-5-3-2-4-6-21/h7-13,15-17,21,26,31H,2-6,14H2,1H3,(H,33,35)(H,36,37)/t26-/m0/s1
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Boehringer Ingelheim (Canada) Ltd

Curated by ChEMBL


Assay Description
Concentration required for inhibiting hepatitis C virus NS5B RNA polymerase activity.


Bioorg Med Chem Lett 14: 967-71 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.032
BindingDB Entry DOI: 10.7270/Q29C6WVF
More data for this
Ligand-Target Pair
Hepatitis C virus NS5B RNA-dependent RNA polymerase


(Hepatitis C virus)
BDBM50142061
PNG
((2S)-2-(1-cyclohexyl-2-(furan-3-yl)-1H-benzo[d]imi...)
Show SMILES OC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc2n(C3CCCCC3)c(nc2c1)-c1ccoc1
Show InChI InChI=1S/C29H28N4O4/c34-28(32-25(29(35)36)15-20-16-30-23-9-5-4-8-22(20)23)18-10-11-26-24(14-18)31-27(19-12-13-37-17-19)33(26)21-6-2-1-3-7-21/h4-5,8-14,16-17,21,25,30H,1-3,6-7,15H2,(H,32,34)(H,35,36)/t25-/m0/s1
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n/an/a 400n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd

Curated by ChEMBL


Assay Description
Concentration required for inhibiting hepatitis C virus NS5B RNA polymerase activity.


Bioorg Med Chem Lett 14: 967-71 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.032
BindingDB Entry DOI: 10.7270/Q29C6WVF
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50158528
PNG
((S)-1-cyclohexyl-2-(furan-3-yl)-N-(2-(5-hydroxy-1H...)
Show SMILES Oc1ccc2[nH]cc(C[C@H](NC(=O)c3ccc4n(C5CCCCC5)c(nc4c3)-c3ccoc3)c3cscn3)c2c1
Show InChI InChI=1S/C31H29N5O3S/c37-23-7-8-25-24(14-23)21(15-32-25)13-26(28-17-40-18-33-28)35-31(38)19-6-9-29-27(12-19)34-30(20-10-11-39-16-20)36(29)22-4-2-1-3-5-22/h6-12,14-18,22,26,32,37H,1-5,13H2,(H,35,38)/t26-/m0/s1
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n/an/a 400n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd

Curated by ChEMBL


Assay Description
Inhibition of human liver CYP3A4


Bioorg Med Chem Lett 20: 196-200 (2010)


Article DOI: 10.1016/j.bmcl.2009.10.136
BindingDB Entry DOI: 10.7270/Q2TD9XFM
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50158528
PNG
((S)-1-cyclohexyl-2-(furan-3-yl)-N-(2-(5-hydroxy-1H...)
Show SMILES Oc1ccc2[nH]cc(C[C@H](NC(=O)c3ccc4n(C5CCCCC5)c(nc4c3)-c3ccoc3)c3cscn3)c2c1
Show InChI InChI=1S/C31H29N5O3S/c37-23-7-8-25-24(14-23)21(15-32-25)13-26(28-17-40-18-33-28)35-31(38)19-6-9-29-27(12-19)34-30(20-10-11-39-16-20)36(29)22-4-2-1-3-5-22/h6-12,14-18,22,26,32,37H,1-5,13H2,(H,35,38)/t26-/m0/s1
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n/an/a 440n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4


Bioorg Med Chem Lett 20: 1825-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.02.003
BindingDB Entry DOI: 10.7270/Q28G8KTR
More data for this
Ligand-Target Pair
Hepatitis C virus NS5B RNA-dependent RNA polymerase


(Hepatitis C virus)
BDBM50142057
PNG
(2-[(1-Cyclohexyl-2-furan-3-yl-1H-benzoimidazole-5-...)
Show SMILES Cc1[nH]c2ccc(O)cc2c1C[C@H](NC(=O)c1ccc2n(C3CCCCC3)c(nc2c1)-c1ccoc1)C(O)=O
Show InChI InChI=1S/C30H30N4O5/c1-17-22(23-14-21(35)8-9-24(23)31-17)15-26(30(37)38)33-29(36)18-7-10-27-25(13-18)32-28(19-11-12-39-16-19)34(27)20-5-3-2-4-6-20/h7-14,16,20,26,31,35H,2-6,15H2,1H3,(H,33,36)(H,37,38)/t26-/m0/s1
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n/an/a 460n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd

Curated by ChEMBL


Assay Description
Concentration required for inhibiting hepatitis C virus NS5B RNA polymerase activity.


Bioorg Med Chem Lett 14: 967-71 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.032
BindingDB Entry DOI: 10.7270/Q29C6WVF
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50071968
PNG
((S)-3-((S)-2-Acetylamino-3-carboxy-propionylamino)...)
Show SMILES CCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](CC(O)=O)NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)CC)C(C)C)C(=O)C(=O)NCc1ccccc1
Show InChI InChI=1S/C39H57N7O12/c1-7-13-25(33(52)38(57)40-20-24-14-10-9-11-15-24)42-36(55)28-16-12-17-46(28)39(58)31(21(3)4)44-37(56)32(22(5)8-2)45-35(54)27(19-30(50)51)43-34(53)26(18-29(48)49)41-23(6)47/h9-11,14-15,21-22,25-28,31-32H,7-8,12-13,16-20H2,1-6H3,(H,40,57)(H,41,47)(H,42,55)(H,43,53)(H,44,56)(H,45,54)(H,48,49)(H,50,51)/t22-,25-,26-,27+,28-,31-,32-/m0/s1
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n/an/a 640n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd

Curated by ChEMBL


Assay Description
Inhibition of hepatitis C virus (HCV) NS3 protease.


Bioorg Med Chem Lett 8: 2719-24 (1999)


Article DOI: 10.1016/s0960-894x(98)00480-6
BindingDB Entry DOI: 10.7270/Q2V69HRX
More data for this
Ligand-Target Pair
Hepatitis C virus NS5B RNA-dependent RNA polymerase


(Hepatitis C virus)
BDBM50142062
PNG
((R)-2-[(1-Cyclohexyl-2-furan-3-yl-1H-benzoimidazol...)
Show SMILES OC(=O)[C@@H](Cc1c[nH]c2ccc(O)cc12)NC(=O)c1ccc2n(C3CCCCC3)c(nc2c1)-c1ccoc1
Show InChI InChI=1S/C29H28N4O5/c34-21-7-8-23-22(14-21)19(15-30-23)13-25(29(36)37)32-28(35)17-6-9-26-24(12-17)31-27(18-10-11-38-16-18)33(26)20-4-2-1-3-5-20/h6-12,14-16,20,25,30,34H,1-5,13H2,(H,32,35)(H,36,37)/t25-/m1/s1
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n/an/a 700n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd

Curated by ChEMBL


Assay Description
Concentration required for inhibiting hepatitis C virus NS5B RNA polymerase activity.


Bioorg Med Chem Lett 14: 967-71 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.032
BindingDB Entry DOI: 10.7270/Q29C6WVF
More data for this
Ligand-Target Pair
Pancreatic elastase


(Sus scrofa)
BDBM50070444
PNG
((3R,4S)-3-Methyl-2-oxo-4-(pyridin-2-ylmethylsulfan...)
Show SMILES CC[C@@H](NC(=O)N1[C@@H](SCc2ccccn2)[C@H](C)C1=O)c1ccccc1
Show InChI InChI=1S/C20H23N3O2S/c1-3-17(15-9-5-4-6-10-15)22-20(25)23-18(24)14(2)19(23)26-13-16-11-7-8-12-21-16/h4-12,14,17,19H,3,13H2,1-2H3,(H,22,25)/t14-,17-,19+/m1/s1
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n/an/a 730n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against porcine pancreatic elastase(PPE)


Bioorg Med Chem Lett 8: 1437-42 (1999)


Article DOI: 10.1016/s0960-894x(98)00240-6
BindingDB Entry DOI: 10.7270/Q2J67G20
More data for this
Ligand-Target Pair
Chymotrypsinogen B


(Homo sapiens)
BDBM50070440
PNG
(CHEMBL35762 | {(S)-1-[(S)-1-(1-Benzylcarbamoyl-4-o...)
Show SMILES CC(C)C[C@@H](CSC1CC(=O)N1C(=O)NCc1ccccc1)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C
Show InChI InChI=1S/C28H44N4O5S/c1-18(2)14-20(30-24(34)23(27(3,4)5)31-26(36)37-28(6,7)8)17-38-22-15-21(33)32(22)25(35)29-16-19-12-10-9-11-13-19/h9-13,18,20,22-23H,14-17H2,1-8H3,(H,29,35)(H,30,34)(H,31,36)/t20-,22?,23+/m0/s1
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n/an/a 800n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against alpha-chymotrypsin


Bioorg Med Chem Lett 8: 1437-42 (1999)


Article DOI: 10.1016/s0960-894x(98)00240-6
BindingDB Entry DOI: 10.7270/Q2J67G20
More data for this
Ligand-Target Pair
Human herpes virus 5 capsid protein P40


(Human cytomegalovirus (strain AD169) (HHV-5) (Huma...)
BDBM50070438
PNG
(2-Oxo-4-(2-oxo-2-phenyl-ethylsulfanyl)-azetidine-1...)
Show SMILES C[C@@H](NC(=O)N1C(CC1=O)SCC(=O)c1ccccc1)c1ccccc1
Show InChI InChI=1S/C20H20N2O3S/c1-14(15-8-4-2-5-9-15)21-20(25)22-18(24)12-19(22)26-13-17(23)16-10-6-3-7-11-16/h2-11,14,19H,12-13H2,1H3,(H,21,25)/t14-,19?/m1/s1
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n/an/a 1.00E+3n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against human cytomegalovirus(HCMV) protease


Bioorg Med Chem Lett 8: 1437-42 (1999)


Article DOI: 10.1016/s0960-894x(98)00240-6
BindingDB Entry DOI: 10.7270/Q2J67G20
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50071965
PNG
((S)-3-((S)-2-Acetylamino-3-carboxy-propionylamino)...)
Show SMILES CCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](CC(O)=O)NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)CC)C(C)C)C=O
Show InChI InChI=1S/C31H50N6O11/c1-7-10-19(15-38)33-29(46)22-11-9-12-37(22)31(48)25(16(3)4)35-30(47)26(17(5)8-2)36-28(45)21(14-24(42)43)34-27(44)20(13-23(40)41)32-18(6)39/h15-17,19-22,25-26H,7-14H2,1-6H3,(H,32,39)(H,33,46)(H,34,44)(H,35,47)(H,36,45)(H,40,41)(H,42,43)/t17-,19-,20-,21+,22-,25-,26-/m0/s1
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n/an/a 1.10E+3n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd

Curated by ChEMBL


Assay Description
Inhibition of hepatitis C virus (HCV) NS3 protease.


Bioorg Med Chem Lett 8: 2719-24 (1999)


Article DOI: 10.1016/s0960-894x(98)00480-6
BindingDB Entry DOI: 10.7270/Q2V69HRX
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM50433324
PNG
(CHEMBL2375371)
Show SMILES OC(=O)c1cc(Oc2ccccc2)ccc1NS(=O)(=O)c1ccc(Br)cc1F
Show InChI InChI=1S/C19H13BrFNO5S/c20-12-6-9-18(16(21)10-12)28(25,26)22-17-8-7-14(11-15(17)19(23)24)27-13-4-2-1-3-5-13/h1-11,22H,(H,23,24)
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n/an/a 1.10E+3n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 (unknown origin)


Bioorg Med Chem Lett 23: 2585-9 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.110
BindingDB Entry DOI: 10.7270/Q2TH8P2F
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (human))
BDBM50433324
PNG
(CHEMBL2375371)
Show SMILES OC(=O)c1cc(Oc2ccccc2)ccc1NS(=O)(=O)c1ccc(Br)cc1F
Show InChI InChI=1S/C19H13BrFNO5S/c20-12-6-9-18(16(21)10-12)28(25,26)22-17-8-7-14(11-15(17)19(23)24)27-13-4-2-1-3-5-13/h1-11,22H,(H,23,24)
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n/an/a 1.10E+3n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 (unknown origin)


Bioorg Med Chem Lett 23: 2585-9 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.110
BindingDB Entry DOI: 10.7270/Q2TH8P2F
More data for this
Ligand-Target Pair
Human herpes virus 5 capsid protein P40


(Human cytomegalovirus (strain AD169) (HHV-5) (Huma...)
BDBM50070435
PNG
(2-Oxo-4-(pyridin-2-ylmethylsulfanyl)-azetidine-1-c...)
Show SMILES CC[C@@H](NC(=O)N1C(CC1=O)SCc1ccccn1)c1ccccc1
Show InChI InChI=1S/C19H21N3O2S/c1-2-16(14-8-4-3-5-9-14)21-19(24)22-17(23)12-18(22)25-13-15-10-6-7-11-20-15/h3-11,16,18H,2,12-13H2,1H3,(H,21,24)/t16-,18?/m1/s1
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n/an/a 1.20E+3n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against human cytomegalovirus(HCMV) protease


Bioorg Med Chem Lett 8: 1437-42 (1999)


Article DOI: 10.1016/s0960-894x(98)00240-6
BindingDB Entry DOI: 10.7270/Q2J67G20
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (human))
BDBM50437044
PNG
(CHEMBL2403314)
Show SMILES Fc1cc(F)c(Cn2cnc(=O)c3cc(Oc4cccnc4C(F)(F)F)ccc23)c(F)c1
Show InChI InChI=1S/C21H11F6N3O2/c22-11-6-15(23)14(16(24)7-11)9-30-10-29-20(31)13-8-12(3-4-17(13)30)32-18-2-1-5-28-19(18)21(25,26)27/h1-8,10H,9H2
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n/an/a 1.20E+3n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 (unknown origin)


Bioorg Med Chem Lett 23: 4132-40 (2013)


Article DOI: 10.1016/j.bmcl.2013.05.037
BindingDB Entry DOI: 10.7270/Q21V5GC5
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50072317
PNG
(CHEMBL3408841)
Show SMILES CCOc1nc(NC(=O)C(C)(C)NC(=O)c2ccc3c(C4CCCC4)c(-c4ccc(F)cn4)n(C)c3c2)ccc1\C=C\C(O)=O
Show InChI InChI=1S/C34H36FN5O5/c1-5-45-32-21(12-17-28(41)42)11-16-27(37-32)38-33(44)34(2,3)39-31(43)22-10-14-24-26(18-22)40(4)30(25-15-13-23(35)19-36-25)29(24)20-8-6-7-9-20/h10-20H,5-9H2,1-4H3,(H,39,43)(H,41,42)(H,37,38,44)/b17-12+
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n/an/a 1.30E+3n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd

Curated by ChEMBL


Assay Description
Inhibition of MAO-A (unknown origin)


Bioorg Med Chem Lett 25: 1140-5 (2015)


Article DOI: 10.1016/j.bmcl.2014.12.078
BindingDB Entry DOI: 10.7270/Q2M32XF0
More data for this
Ligand-Target Pair
Human herpes virus 5 capsid protein P40


(Human cytomegalovirus (strain AD169) (HHV-5) (Huma...)
BDBM50070442
PNG
(CHEMBL263736 | {(S)-1-[(S)-1-(1-Benzylcarbamoyl-4-...)
Show SMILES CC(C)C[C@@H](COC1CC(=O)N1C(=O)NCc1ccccc1)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C
Show InChI InChI=1S/C28H44N4O6/c1-18(2)14-20(30-24(34)23(27(3,4)5)31-26(36)38-28(6,7)8)17-37-22-15-21(33)32(22)25(35)29-16-19-12-10-9-11-13-19/h9-13,18,20,22-23H,14-17H2,1-8H3,(H,29,35)(H,30,34)(H,31,36)/t20-,22?,23+/m0/s1
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n/an/a 1.30E+3n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against human cytomegalovirus(HCMV) protease


Bioorg Med Chem Lett 8: 1437-42 (1999)


Article DOI: 10.1016/s0960-894x(98)00240-6
BindingDB Entry DOI: 10.7270/Q2J67G20
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50072319
PNG
(CHEMBL3408622)
Show SMILES CCOc1nc(NC(=O)C2(CCC2)NC(=O)c2ccc3n(C4CCCCC4)c(c(C)c3c2)-c2ccc(F)cn2)ccc1\C=C\C(O)=O
Show InChI InChI=1S/C36H38FN5O5/c1-3-47-34-23(12-17-31(43)44)11-16-30(39-34)40-35(46)36(18-7-19-36)41-33(45)24-10-15-29-27(20-24)22(2)32(28-14-13-25(37)21-38-28)42(29)26-8-5-4-6-9-26/h10-17,20-21,26H,3-9,18-19H2,1-2H3,(H,41,45)(H,43,44)(H,39,40,46)/b17-12+
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n/an/a 1.40E+3n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd

Curated by ChEMBL


Assay Description
Inhibition of human ERG channel


Bioorg Med Chem Lett 25: 1140-5 (2015)


Article DOI: 10.1016/j.bmcl.2014.12.078
BindingDB Entry DOI: 10.7270/Q2M32XF0
More data for this
Ligand-Target Pair
Human herpes virus 5 capsid protein P40


(Human cytomegalovirus (strain AD169) (HHV-5) (Huma...)
BDBM50070443
PNG
(((S)-2,2-Dimethyl-1-{(S)-3-methyl-1-[4-oxo-1-((R)-...)
Show SMILES CC(C)C[C@@H](COC1CC(=O)N1C(=O)N[C@H](C)c1ccccc1)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C
Show InChI InChI=1S/C29H46N4O6/c1-18(2)15-21(31-25(35)24(28(4,5)6)32-27(37)39-29(7,8)9)17-38-23-16-22(34)33(23)26(36)30-19(3)20-13-11-10-12-14-20/h10-14,18-19,21,23-24H,15-17H2,1-9H3,(H,30,36)(H,31,35)(H,32,37)/t19-,21+,23?,24-/m1/s1
PDB
MMDB

UniProtKB/SwissProt

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UniChem

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PubMed
n/an/a 1.40E+3n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against human cytomegalovirus(HCMV) protease


Bioorg Med Chem Lett 8: 1437-42 (1999)


Article DOI: 10.1016/s0960-894x(98)00240-6
BindingDB Entry DOI: 10.7270/Q2J67G20
More data for this
Ligand-Target Pair
Hepatitis C virus NS5B RNA-dependent RNA polymerase


(Hepatitis C virus)
BDBM50142070
PNG
((S)-2-[(1-Cyclohexyl-2-pyridin-2-yl-1H-benzoimidaz...)
Show SMILES OC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1ccc2n(C3CCCCC3)c(nc2c1)-c1ccccn1
Show InChI InChI=1S/C28H28N4O4/c33-21-12-9-18(10-13-21)16-24(28(35)36)31-27(34)19-11-14-25-23(17-19)30-26(22-8-4-5-15-29-22)32(25)20-6-2-1-3-7-20/h4-5,8-15,17,20,24,33H,1-3,6-7,16H2,(H,31,34)(H,35,36)/t24-/m0/s1
UniProtKB/TrEMBL

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n/an/a 1.50E+3n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd

Curated by ChEMBL


Assay Description
Concentration required for inhibiting hepatitis C virus NS5B RNA polymerase activity.


Bioorg Med Chem Lett 14: 967-71 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.032
BindingDB Entry DOI: 10.7270/Q29C6WVF
More data for this
Ligand-Target Pair
Hepatitis C virus NS5B RNA-dependent RNA polymerase


(Hepatitis C virus)
BDBM50142063
PNG
(1-Cyclohexyl-2-furan-3-yl-1H-benzoimidazole-5-carb...)
Show SMILES Oc1ccc2[nH]cc(CCNC(=O)c3ccc4n(C5CCCCC5)c(nc4c3)-c3ccoc3)c2c1
Show InChI InChI=1S/C28H28N4O3/c33-22-7-8-24-23(15-22)19(16-30-24)10-12-29-28(34)18-6-9-26-25(14-18)31-27(20-11-13-35-17-20)32(26)21-4-2-1-3-5-21/h6-9,11,13-17,21,30,33H,1-5,10,12H2,(H,29,34)
UniProtKB/TrEMBL

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Article
PubMed
n/an/a 1.50E+3n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd

Curated by ChEMBL


Assay Description
Concentration required for inhibiting hepatitis C virus NS5B RNA polymerase activity.


Bioorg Med Chem Lett 14: 967-71 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.032
BindingDB Entry DOI: 10.7270/Q29C6WVF
More data for this
Ligand-Target Pair
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