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Compile Data Set for Download or QSAR

Found 231 hits with Last Name = 'gorys' and Initial = 'v'   
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
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM729
PNG
((2S,4R)-N-tert-butyl-1-[(2R,3S)-2-hydroxy-3-[(2S)-...)
Show SMILES CC(C)[C@H](NC(=O)c1ccc2ccccc2n1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CC[C@H](C[C@H]1C(=O)NC(C)(C)C)OCc1ccncc1 |r|
Show InChI InChI=1S/C41H52N6O5/c1-27(2)37(45-38(49)33-16-15-30-13-9-10-14-32(30)43-33)40(51)44-34(23-28-11-7-6-8-12-28)36(48)25-47-22-19-31(52-26-29-17-20-42-21-18-29)24-35(47)39(50)46-41(3,4)5/h6-18,20-21,27,31,34-37,48H,19,22-26H2,1-5H3,(H,44,51)(H,45,49)(H,46,50)/t31-,34+,35+,36-,37+/m1/s1
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0.0310 -62.4 4n/an/an/an/a5.537



Boehringer Ingelheim Pharmaceuticals Inc.



Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Cleavage products and substrate w...


J Med Chem 43: 1094-108 (2000)


BindingDB Entry DOI: 10.7270/Q2BZ647F
More data for this
Ligand-Target Pair
HIV-2 Protease


(Human immunodeficiency virus type 2)
BDBM729
PNG
((2S,4R)-N-tert-butyl-1-[(2R,3S)-2-hydroxy-3-[(2S)-...)
Show SMILES CC(C)[C@H](NC(=O)c1ccc2ccccc2n1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CC[C@H](C[C@H]1C(=O)NC(C)(C)C)OCc1ccncc1 |r|
Show InChI InChI=1S/C41H52N6O5/c1-27(2)37(45-38(49)33-16-15-30-13-9-10-14-32(30)43-33)40(51)44-34(23-28-11-7-6-8-12-28)36(48)25-47-22-19-31(52-26-29-17-20-42-21-18-29)24-35(47)39(50)46-41(3,4)5/h6-18,20-21,27,31,34-37,48H,19,22-26H2,1-5H3,(H,44,51)(H,45,49)(H,46,50)/t31-,34+,35+,36-,37+/m1/s1
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0.130 -58.7 10n/an/an/an/a5.537



Boehringer Ingelheim Pharmaceuticals Inc.



Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Cleavage products and substrate w...


J Med Chem 43: 1094-108 (2000)


BindingDB Entry DOI: 10.7270/Q2BZ647F
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50093010
PNG
((S)-2-{[(2S,4R)-1-((S)-2-{(S)-2-[(R)-2-((S)-2-Acet...)
Show SMILES CCC[C@H](NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(C)=O)C1CCCCC1)C(C)C)OCc1ccc2ccccc2c1)C(O)=O
Show InChI InChI=1S/C45H62N6O13/c1-5-11-33(45(62)63)48-42(59)35-21-31(64-24-27-16-17-28-12-9-10-15-30(28)20-27)23-51(35)44(61)38(25(2)3)49-43(60)39(29-13-7-6-8-14-29)50-40(57)32(18-19-36(53)54)47-41(58)34(22-37(55)56)46-26(4)52/h9-10,12,15-17,20,25,29,31-35,38-39H,5-8,11,13-14,18-19,21-24H2,1-4H3,(H,46,52)(H,47,58)(H,48,59)(H,49,60)(H,50,57)(H,53,54)(H,55,56)(H,62,63)/t31-,32-,33+,34+,35+,38+,39+/m1/s1
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3n/an/an/an/an/an/an/an/a



Boehringer Ingelheim

Curated by ChEMBL




Bioorg Med Chem Lett 10: 2267-70 (2001)


BindingDB Entry DOI: 10.7270/Q2S1831T
More data for this
Ligand-Target Pair
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)


BindingDB Entry DOI: 10.7270/Q2V69HRX
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM748
PNG
((2S,4R)-N-tert-butyl-1-[(2R,3S)-3-[2-(2,6-dimethyl...)
Show SMILES Cc1cc(S[C@@H]2CCN(C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)COc3c(C)cccc3C)[C@@H](C2)C(=O)NC(C)(C)C)nc(C)n1 |r|
Show InChI InChI=1S/C36H49N5O4S/c1-23-12-11-13-24(2)34(23)45-22-32(43)39-29(19-27-14-9-8-10-15-27)31(42)21-41-17-16-28(20-30(41)35(44)40-36(5,6)7)46-33-18-25(3)37-26(4)38-33/h8-15,18,28-31,42H,16-17,19-22H2,1-7H3,(H,39,43)(H,40,44)/t28-,29+,30+,31-/m1/s1
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n/an/a 1.5n/an/an/an/a5.537



Boehringer Ingelheim Pharmaceuticals Inc.



Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Cleavage products and substrate w...


J Med Chem 43: 1094-108 (2000)


BindingDB Entry DOI: 10.7270/Q2BZ647F
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM747
PNG
((2S,4R)-N-tert-butyl-1-[(2R,3S)-3-[2-(2,6-dimethyl...)
Show SMILES Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CC[C@H](C[C@H]1C(=O)NC(C)(C)C)Sc1ccncc1 |r|
Show InChI InChI=1S/C35H46N4O4S/c1-24-10-9-11-25(2)33(24)43-23-32(41)37-29(20-26-12-7-6-8-13-26)31(40)22-39-19-16-28(44-27-14-17-36-18-15-27)21-30(39)34(42)38-35(3,4)5/h6-15,17-18,28-31,40H,16,19-23H2,1-5H3,(H,37,41)(H,38,42)/t28-,29+,30+,31-/m1/s1
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n/an/a 1.60n/an/an/an/a5.537



Boehringer Ingelheim Pharmaceuticals Inc.



Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Cleavage products and substrate w...


J Med Chem 43: 1094-108 (2000)


BindingDB Entry DOI: 10.7270/Q2BZ647F
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM746
PNG
((2S,4R)-N-tert-butyl-1-[(2R,3S)-3-[2-(2,6-dimethyl...)
Show SMILES Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CC[C@H](C[C@H]1C(=O)NC(C)(C)C)SCc1cccnc1 |r|
Show InChI InChI=1S/C36H48N4O4S/c1-25-11-9-12-26(2)34(25)44-23-33(42)38-30(19-27-13-7-6-8-14-27)32(41)22-40-18-16-29(45-24-28-15-10-17-37-21-28)20-31(40)35(43)39-36(3,4)5/h6-15,17,21,29-32,41H,16,18-20,22-24H2,1-5H3,(H,38,42)(H,39,43)/t29-,30+,31+,32-/m1/s1
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n/an/a 1.70n/an/an/an/a5.537



Boehringer Ingelheim Pharmaceuticals Inc.



Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Cleavage products and substrate w...


J Med Chem 43: 1094-108 (2000)


BindingDB Entry DOI: 10.7270/Q2BZ647F
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM745
PNG
((2S,4R)-N-tert-butyl-1-[(2R,3S)-3-[2-(2,6-dimethyl...)
Show SMILES Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CC[C@H](C[C@H]1C(=O)NC(C)(C)C)SCc1ccncc1 |r|
Show InChI InChI=1S/C36H48N4O4S/c1-25-10-9-11-26(2)34(25)44-23-33(42)38-30(20-27-12-7-6-8-13-27)32(41)22-40-19-16-29(45-24-28-14-17-37-18-15-28)21-31(40)35(43)39-36(3,4)5/h6-15,17-18,29-32,41H,16,19-24H2,1-5H3,(H,38,42)(H,39,43)/t29-,30+,31+,32-/m1/s1
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n/an/a 1.80n/an/an/an/a5.537



Boehringer Ingelheim Pharmaceuticals Inc.



Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Cleavage products and substrate w...


J Med Chem 43: 1094-108 (2000)


BindingDB Entry DOI: 10.7270/Q2BZ647F
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM577
PNG
((3S)-oxolan-3-yl N-[(2S,3R)-4-[(4-aminobenzene)(2-...)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1 |r|
Show InChI InChI=1S/C25H35N3O6S/c1-18(2)15-28(35(31,32)22-10-8-20(26)9-11-22)16-24(29)23(14-19-6-4-3-5-7-19)27-25(30)34-21-12-13-33-17-21/h3-11,18,21,23-24,29H,12-17,26H2,1-2H3,(H,27,30)/t21-,23-,24+/m0/s1
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n/an/a 2.60n/an/an/an/a5.537



Boehringer Ingelheim Pharmaceuticals Inc.



Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Cleavage products and substrate w...


J Med Chem 43: 1094-108 (2000)


BindingDB Entry DOI: 10.7270/Q2BZ647F
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM741
PNG
((2S,4R)-N-tert-butyl-1-[(2R,3S)-3-[2-(2,6-dimethyl...)
Show SMILES Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CC[C@H](C[C@H]1C(=O)NC(C)(C)C)OCc1ccncc1 |r|
Show InChI InChI=1S/C36H48N4O5/c1-25-10-9-11-26(2)34(25)45-24-33(42)38-30(20-27-12-7-6-8-13-27)32(41)22-40-19-16-29(44-23-28-14-17-37-18-15-28)21-31(40)35(43)39-36(3,4)5/h6-15,17-18,29-32,41H,16,19-24H2,1-5H3,(H,38,42)(H,39,43)/t29-,30+,31+,32-/m1/s1
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n/an/a 7n/an/an/an/a5.537



Boehringer Ingelheim Pharmaceuticals Inc.



Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Cleavage products and substrate w...


J Med Chem 43: 1094-108 (2000)


BindingDB Entry DOI: 10.7270/Q2BZ647F
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM519
PNG
((2S)-N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarba...)
Show SMILES [H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc3ccccc3n1)[C@@H](C2)C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C38H50N6O5/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49)/t26-,27+,30-,31-,32-,33+/m0/s1
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n/an/a 8.40n/an/an/an/a5.537



Boehringer Ingelheim Pharmaceuticals Inc.



Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Cleavage products and substrate w...


J Med Chem 43: 1094-108 (2000)


BindingDB Entry DOI: 10.7270/Q2BZ647F
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM743
PNG
((2S,4R)-N-tert-butyl-1-[(2R,3S)-2-hydroxy-3-[(3-hy...)
Show SMILES Cc1c(O)cccc1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CC[C@H](C[C@H]1C(=O)NC(C)(C)C)OCc1ccncc1 |r|
Show InChI InChI=1S/C34H44N4O5/c1-23-27(11-8-12-30(23)39)32(41)36-28(19-24-9-6-5-7-10-24)31(40)21-38-18-15-26(43-22-25-13-16-35-17-14-25)20-29(38)33(42)37-34(2,3)4/h5-14,16-17,26,28-29,31,39-40H,15,18-22H2,1-4H3,(H,36,41)(H,37,42)/t26-,28+,29+,31-/m1/s1
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n/an/a 12n/an/an/an/a5.537



Boehringer Ingelheim Pharmaceuticals Inc.



Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Cleavage products and substrate w...


J Med Chem 43: 1094-108 (2000)


BindingDB Entry DOI: 10.7270/Q2BZ647F
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50093024
PNG
(1-{[1-(2-{2-[2-(2-Acetylamino-3-carboxy-propionyla...)
Show SMILES CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(C)=O)C1CCCCC1)C(=O)N1C[C@@H](C[C@H]1C(=O)NC1(CC1)C(O)=O)OCc1cccc2ccccc12
Show InChI InChI=1S/C44H58N6O13/c1-24(2)36(42(60)50-22-29(20-33(50)40(58)49-44(18-19-44)43(61)62)63-23-28-14-9-13-26-10-7-8-15-30(26)28)47-41(59)37(27-11-5-4-6-12-27)48-38(56)31(16-17-34(52)53)46-39(57)32(21-35(54)55)45-25(3)51/h7-10,13-15,24,27,29,31-33,36-37H,4-6,11-12,16-23H2,1-3H3,(H,45,51)(H,46,57)(H,47,59)(H,48,56)(H,49,58)(H,52,53)(H,54,55)(H,61,62)/t29-,31-,32+,33+,36+,37+/m1/s1
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n/an/a 13n/an/an/an/an/an/a



Boehringer Ingelheim

Curated by ChEMBL


Assay Description
Inhibitory activity against NS3 protease complexed with NS4A cofactor peptide (NS3-4A pep)


Bioorg Med Chem Lett 10: 2267-70 (2001)


BindingDB Entry DOI: 10.7270/Q2S1831T
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50137962
PNG
((1R,2S)-1-((3R,5S)-1-((S)-2-((S)-2-acetamido-2-cyc...)
Show SMILES CC(C)[C@H](NC(=O)[C@@H](NC(C)=O)C1CCCCC1)C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@]1(C[C@H]1C=C)C(O)=O)Oc1cc(nc2ccccc12)-c1ccccc1
Show InChI InChI=1S/C41H49N5O7/c1-5-28-22-41(28,40(51)52)45-37(48)33-20-29(53-34-21-32(26-14-8-6-9-15-26)43-31-19-13-12-18-30(31)34)23-46(33)39(50)35(24(2)3)44-38(49)36(42-25(4)47)27-16-10-7-11-17-27/h5-6,8-9,12-15,18-19,21,24,27-29,33,35-36H,1,7,10-11,16-17,20,22-23H2,2-4H3,(H,42,47)(H,44,49)(H,45,48)(H,51,52)/t28-,29-,33+,35+,36+,41-/m1/s1
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n/an/a 13n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against hepatitis C virus NS3 protease


J Med Chem 47: 123-32 (2003)


Article DOI: 10.1021/jm0303002
BindingDB Entry DOI: 10.7270/Q2Q52P2S
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM742
PNG
((2S,4R)-N-tert-butyl-1-[(2R,3S)-3-[2-(2,6-dimethyl...)
Show SMILES CC(Oc1c(C)cccc1C)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CC[C@H](C[C@H]1C(=O)NC(C)(C)C)OCc1ccncc1 |r,w:1.0|
Show InChI InChI=1S/C37H50N4O5/c1-25-11-10-12-26(2)34(25)46-27(3)35(43)39-31(21-28-13-8-7-9-14-28)33(42)23-41-20-17-30(45-24-29-15-18-38-19-16-29)22-32(41)36(44)40-37(4,5)6/h7-16,18-19,27,30-33,42H,17,20-24H2,1-6H3,(H,39,43)(H,40,44)/t27?,30-,31+,32+,33-/m1/s1
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n/an/a 20n/an/an/an/a5.537



Boehringer Ingelheim Pharmaceuticals Inc.



Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Cleavage products and substrate w...


J Med Chem 43: 1094-108 (2000)


BindingDB Entry DOI: 10.7270/Q2BZ647F
More data for this
Ligand-Target Pair
Phosphatidylinositol 4-kinase beta


(Homo sapiens (Human))
BDBM50005004
PNG
(CHEMBL2397309)
Show SMILES CO[C@H]1CC[C@H](CC1)C(=O)Nc1nc(C)c(s1)-c1ccc(N)nc1 |r,wU:5.8,2.1,(18.48,-29.12,;17.85,-27.71,;16.32,-27.55,;15.42,-28.8,;13.89,-28.64,;13.26,-27.23,;14.16,-25.98,;15.69,-26.14,;11.73,-27.08,;10.83,-28.32,;11.1,-25.67,;9.57,-25.52,;8.79,-24.19,;7.29,-24.51,;6.14,-23.48,;7.13,-26.04,;8.54,-26.66,;5.8,-26.81,;4.46,-26.05,;3.13,-26.82,;3.13,-28.36,;1.8,-29.13,;4.46,-29.13,;5.8,-28.36,)|
Show InChI InChI=1S/C17H22N4O2S/c1-10-15(12-5-8-14(18)19-9-12)24-17(20-10)21-16(22)11-3-6-13(23-2)7-4-11/h5,8-9,11,13H,3-4,6-7H2,1-2H3,(H2,18,19)(H,20,21,22)/t11-,13+
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n/an/a 22n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd.

Curated by ChEMBL


Assay Description
Inhibition of PI4K3beta (unknown origin)


Bioorg Med Chem Lett 23: 3841-7 (2013)


Article DOI: 10.1016/j.bmcl.2013.04.077
BindingDB Entry DOI: 10.7270/Q2BG2QCX
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50093010
PNG
((S)-2-{[(2S,4R)-1-((S)-2-{(S)-2-[(R)-2-((S)-2-Acet...)
Show SMILES CCC[C@H](NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(C)=O)C1CCCCC1)C(C)C)OCc1ccc2ccccc2c1)C(O)=O
Show InChI InChI=1S/C45H62N6O13/c1-5-11-33(45(62)63)48-42(59)35-21-31(64-24-27-16-17-28-12-9-10-15-30(28)20-27)23-51(35)44(61)38(25(2)3)49-43(60)39(29-13-7-6-8-14-29)50-40(57)32(18-19-36(53)54)47-41(58)34(22-37(55)56)46-26(4)52/h9-10,12,15-17,20,25,29,31-35,38-39H,5-8,11,13-14,18-19,21-24H2,1-4H3,(H,46,52)(H,47,58)(H,48,59)(H,49,60)(H,50,57)(H,53,54)(H,55,56)(H,62,63)/t31-,32-,33+,34+,35+,38+,39+/m1/s1
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n/an/a 27n/an/an/an/an/an/a



Boehringer Ingelheim

Curated by ChEMBL


Assay Description
Inhibitory activity against NS3 protease complexed with NS4A cofactor peptide (NS3-4A pep)


Bioorg Med Chem Lett 10: 2267-70 (2001)


BindingDB Entry DOI: 10.7270/Q2S1831T
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)


BindingDB Entry DOI: 10.7270/Q2V69HRX
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50175297
PNG
(CHEMBL3810245)
Show SMILES CC(c1nc(c[nH]1)-n1ccc(NC(=O)c2cscn2)cc1=O)c1cccc(c1)C(F)(F)F
Show InChI InChI=1/C21H16F3N5O2S/c1-12(13-3-2-4-14(7-13)21(22,23)24)19-25-9-17(28-19)29-6-5-15(8-18(29)30)27-20(31)16-10-32-11-26-16/h2-12H,1H3,(H,25,28)(H,27,31)
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n/an/a 31n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd.

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 (unknown origin)


ACS Med Chem Lett 7: 525-30 (2016)


BindingDB Entry DOI: 10.7270/Q24B337T
More data for this
Ligand-Target Pair
Phosphatidylinositol 4-kinase beta


(Homo sapiens (Human))
BDBM50005008
PNG
(CHEMBL2397312)
Show SMILES CC(CC(F)(F)F)C(=O)Nc1nc(C)c(s1)-c1ccc(N)nc1
Show InChI InChI=1S/C14H15F3N4OS/c1-7(5-14(15,16)17)12(22)21-13-20-8(2)11(23-13)9-3-4-10(18)19-6-9/h3-4,6-7H,5H2,1-2H3,(H2,18,19)(H,20,21,22)
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n/an/a 35n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd.

Curated by ChEMBL


Assay Description
Inhibition of PI4K3beta (unknown origin)


Bioorg Med Chem Lett 23: 3841-7 (2013)


Article DOI: 10.1016/j.bmcl.2013.04.077
BindingDB Entry DOI: 10.7270/Q2BG2QCX
More data for this
Ligand-Target Pair
Phosphatidylinositol 4-kinase beta


(Homo sapiens (Human))
BDBM50005009
PNG
(CHEMBL2397311)
Show SMILES Cc1nc(NC(=O)C2(C)CCCCC2)sc1-c1ccc(N)nc1
Show InChI InChI=1S/C17H22N4OS/c1-11-14(12-6-7-13(18)19-10-12)23-16(20-11)21-15(22)17(2)8-4-3-5-9-17/h6-7,10H,3-5,8-9H2,1-2H3,(H2,18,19)(H,20,21,22)
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Boehringer Ingelheim (Canada) Ltd.

Curated by ChEMBL


Assay Description
Inhibition of PI4K3beta (unknown origin)


Bioorg Med Chem Lett 23: 3841-7 (2013)


Article DOI: 10.1016/j.bmcl.2013.04.077
BindingDB Entry DOI: 10.7270/Q2BG2QCX
More data for this
Ligand-Target Pair
Phosphatidylinositol 4-kinase beta


(Homo sapiens (Human))
BDBM50436476
PNG
(CHEMBL2397316)
Show SMILES Cc1nc(NC(=O)C(C)(C)CC(F)(F)F)sc1-c1ccc(N)nc1
Show InChI InChI=1S/C15H17F3N4OS/c1-8-11(9-4-5-10(19)20-6-9)24-13(21-8)22-12(23)14(2,3)7-15(16,17)18/h4-6H,7H2,1-3H3,(H2,19,20)(H,21,22,23)
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n/an/a 48n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd.

Curated by ChEMBL


Assay Description
Inhibition of PI4K3beta (unknown origin)


Bioorg Med Chem Lett 23: 3841-7 (2013)


Article DOI: 10.1016/j.bmcl.2013.04.077
BindingDB Entry DOI: 10.7270/Q2BG2QCX
More data for this
Ligand-Target Pair
Phosphatidylinositol 4-kinase beta


(Homo sapiens (Human))
BDBM50005007
PNG
(CHEMBL2397310)
Show SMILES Cc1nc(NC(=O)[C@H]2CC[C@H](CC2)C(F)(F)F)sc1-c1ccc(N)nc1 |r,wU:7.6,10.13,(28.23,-22.96,;29.38,-23.98,;30.89,-23.66,;31.66,-24.99,;33.2,-25.14,;33.83,-26.55,;32.93,-27.8,;35.36,-26.7,;36.25,-25.45,;37.79,-25.61,;38.42,-27.02,;37.51,-28.27,;35.99,-28.11,;39.95,-27.18,;40.58,-28.59,;40.86,-25.94,;41.49,-27.18,;30.64,-26.14,;29.23,-25.51,;27.89,-26.28,;26.56,-25.52,;25.23,-26.29,;25.23,-27.83,;23.89,-28.6,;26.56,-28.6,;27.9,-27.83,)|
Show InChI InChI=1S/C17H19F3N4OS/c1-9-14(11-4-7-13(21)22-8-11)26-16(23-9)24-15(25)10-2-5-12(6-3-10)17(18,19)20/h4,7-8,10,12H,2-3,5-6H2,1H3,(H2,21,22)(H,23,24,25)/t10-,12+
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n/an/a 53n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd.

Curated by ChEMBL


Assay Description
Inhibition of PI4K3beta (unknown origin)


Bioorg Med Chem Lett 23: 3841-7 (2013)


Article DOI: 10.1016/j.bmcl.2013.04.077
BindingDB Entry DOI: 10.7270/Q2BG2QCX
More data for this
Ligand-Target Pair
Phosphatidylinositol 4-kinase beta


(Homo sapiens (Human))
BDBM50436477
PNG
(CHEMBL2397315)
Show SMILES C[C@@H](CC(F)(F)F)C(=O)Nc1nc(C)c(s1)-c1ccc(N)nc1 |r|
Show InChI InChI=1S/C14H15F3N4OS/c1-7(5-14(15,16)17)12(22)21-13-20-8(2)11(23-13)9-3-4-10(18)19-6-9/h3-4,6-7H,5H2,1-2H3,(H2,18,19)(H,20,21,22)/t7-/m0/s1
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n/an/a 53n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd.

Curated by ChEMBL


Assay Description
Inhibition of PI4K3beta (unknown origin)


Bioorg Med Chem Lett 23: 3841-7 (2013)


Article DOI: 10.1016/j.bmcl.2013.04.077
BindingDB Entry DOI: 10.7270/Q2BG2QCX
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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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)


BindingDB Entry DOI: 10.7270/Q2V69HRX
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)


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)


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)


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)


BindingDB Entry DOI: 10.7270/Q2V69HRX
More data for this
Ligand-Target Pair
Phosphatidylinositol 4-kinase beta


(Homo sapiens (Human))
BDBM50005010
PNG
(CHEMBL2397313)
Show SMILES Cc1nc(NC(=O)Cc2nc(c(C)o2)-c2ccccc2)sc1-c1ccc(N)nc1
Show InChI InChI=1S/C21H19N5O2S/c1-12-20(15-8-9-16(22)23-11-15)29-21(24-12)25-17(27)10-18-26-19(13(2)28-18)14-6-4-3-5-7-14/h3-9,11H,10H2,1-2H3,(H2,22,23)(H,24,25,27)
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Boehringer Ingelheim (Canada) Ltd.

Curated by ChEMBL


Assay Description
Inhibition of PI4K3beta (unknown origin)


Bioorg Med Chem Lett 23: 3841-7 (2013)


Article DOI: 10.1016/j.bmcl.2013.04.077
BindingDB Entry DOI: 10.7270/Q2BG2QCX
More data for this
Ligand-Target Pair
Phosphatidylinositol 4-kinase beta


(Homo sapiens (Human))
BDBM50005011
PNG
(CHEMBL2397303)
Show SMILES Nc1ccc(cc1)-c1cnc(NC(=O)CN(Cc2ccccc2)C(=O)c2ccncc2)s1
Show InChI InChI=1S/C24H21N5O2S/c25-20-8-6-18(7-9-20)21-14-27-24(32-21)28-22(30)16-29(15-17-4-2-1-3-5-17)23(31)19-10-12-26-13-11-19/h1-14H,15-16,25H2,(H,27,28,30)
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Boehringer Ingelheim (Canada) Ltd.

Curated by ChEMBL


Assay Description
Inhibition of PI4K3beta (unknown origin)


Bioorg Med Chem Lett 23: 3841-7 (2013)


Article DOI: 10.1016/j.bmcl.2013.04.077
BindingDB Entry DOI: 10.7270/Q2BG2QCX
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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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)


BindingDB Entry DOI: 10.7270/Q2V69HRX
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50137963
PNG
((1R,2S)-1-((3R,5S)-1-((S)-2-((S)-2-acetamido-2-cyc...)
Show SMILES CC(C)[C@H](NC(=O)[C@@H](NC(C)=O)C1CCCCC1)C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@]1(C[C@H]1C=C)C(O)=O)Oc1ccnc2ccccc12
Show InChI InChI=1S/C35H45N5O7/c1-5-23-18-35(23,34(45)46)39-31(42)27-17-24(47-28-15-16-36-26-14-10-9-13-25(26)28)19-40(27)33(44)29(20(2)3)38-32(43)30(37-21(4)41)22-11-7-6-8-12-22/h5,9-10,13-16,20,22-24,27,29-30H,1,6-8,11-12,17-19H2,2-4H3,(H,37,41)(H,38,43)(H,39,42)(H,45,46)/t23-,24-,27+,29+,30+,35-/m1/s1
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Boehringer Ingelheim (Canada) Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against hepatitis C virus NS3 protease


J Med Chem 47: 123-32 (2003)


Article DOI: 10.1021/jm0303002
BindingDB Entry DOI: 10.7270/Q2Q52P2S
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM738
PNG
((2S,4R)-N-tert-butyl-1-[(2R,3S)-2-hydroxy-3-[2-(2-...)
Show SMILES Cc1ccccc1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CC[C@H](C[C@H]1C(=O)NC(C)(C)C)OCc1ccncc1 |r|
Show InChI InChI=1S/C35H46N4O5/c1-25-10-8-9-13-32(25)44-24-33(41)37-29(20-26-11-6-5-7-12-26)31(40)22-39-19-16-28(43-23-27-14-17-36-18-15-27)21-30(39)34(42)38-35(2,3)4/h5-15,17-18,28-31,40H,16,19-24H2,1-4H3,(H,37,41)(H,38,42)/t28-,29+,30+,31-/m1/s1
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Boehringer Ingelheim Pharmaceuticals Inc.



Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Cleavage products and substrate w...


J Med Chem 43: 1094-108 (2000)


BindingDB Entry DOI: 10.7270/Q2BZ647F
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50137959
PNG
(1-{[(R)-(S)-1-[(S)-2-((S)-2-Acetylamino-2-cyclohex...)
Show SMILES CC(C)[C@H](NC(=O)[C@@H](NC(C)=O)C1CCCCC1)C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@]1(C[C@H]1C=C)C(O)=O)Oc1cccc(c1)-c1ccccc1
Show InChI InChI=1S/C38H48N4O7/c1-5-28-21-38(28,37(47)48)41-34(44)31-20-30(49-29-18-12-17-27(19-29)25-13-8-6-9-14-25)22-42(31)36(46)32(23(2)3)40-35(45)33(39-24(4)43)26-15-10-7-11-16-26/h5-6,8-9,12-14,17-19,23,26,28,30-33H,1,7,10-11,15-16,20-22H2,2-4H3,(H,39,43)(H,40,45)(H,41,44)(H,47,48)/t28-,30-,31+,32+,33+,38-/m1/s1
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Boehringer Ingelheim (Canada) Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against hepatitis C virus NS3 protease


J Med Chem 47: 123-32 (2003)


Article DOI: 10.1021/jm0303002
BindingDB Entry DOI: 10.7270/Q2Q52P2S
More data for this
Ligand-Target Pair
Phosphatidylinositol 4-kinase beta


(Homo sapiens (Human))
BDBM50005005
PNG
(CHEMBL2397317)
Show SMILES COc1ccc(cc1OC)-c1c(C)nn2c(NCCN3CCOCC3)cc(C)nc12
Show InChI InChI=1S/C22H29N5O3/c1-15-13-20(23-7-8-26-9-11-30-12-10-26)27-22(24-15)21(16(2)25-27)17-5-6-18(28-3)19(14-17)29-4/h5-6,13-14,23H,7-12H2,1-4H3
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Boehringer Ingelheim (Canada) Ltd.

Curated by ChEMBL


Assay Description
Inhibition of PI4K3beta (unknown origin)


Bioorg Med Chem Lett 23: 3841-7 (2013)


Article DOI: 10.1016/j.bmcl.2013.04.077
BindingDB Entry DOI: 10.7270/Q2BG2QCX
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50175302
PNG
(CHEMBL3808401)
Show SMILES CC(C)CC(O)(c1nc(c[nH]1)-n1ccc(NC(=O)c2cscn2)cc1=O)c1cccc(c1)C(F)(F)F
Show InChI InChI=1/C24H22F3N5O3S/c1-14(2)10-23(35,15-4-3-5-16(8-15)24(25,26)27)22-28-11-19(31-22)32-7-6-17(9-20(32)33)30-21(34)18-12-36-13-29-18/h3-9,11-14,35H,10H2,1-2H3,(H,28,31)(H,30,34)
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Boehringer Ingelheim (Canada) Ltd.

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 (unknown origin)


ACS Med Chem Lett 7: 525-30 (2016)


BindingDB Entry DOI: 10.7270/Q24B337T
More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))
BDBM50175303
PNG
(CHEMBL3810042)
Show SMILES CC(C)OC(c1nc(c[nH]1)-n1ccc(NC(=O)c2cscn2)cc1=O)c1cccc(c1)C(F)(F)F
Show InChI InChI=1/C23H20F3N5O3S/c1-13(2)34-20(14-4-3-5-15(8-14)23(24,25)26)21-27-10-18(30-21)31-7-6-16(9-19(31)32)29-22(33)17-11-35-12-28-17/h3-13,20H,1-2H3,(H,27,30)(H,29,33)
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Boehringer Ingelheim (Canada) Ltd.

Curated by ChEMBL


Assay Description
Inhibition of CYP2C8 (unknown origin)


ACS Med Chem Lett 7: 525-30 (2016)


BindingDB Entry DOI: 10.7270/Q24B337T
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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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)


BindingDB Entry DOI: 10.7270/Q2V69HRX
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM736
PNG
((2-methylphenyl)methyl N-[(2S,3R)-4-[(2S,4R)-2-(te...)
Show SMILES Cc1ccccc1COC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CC[C@H](C[C@H]1C(=O)NC(C)(C)C)OCc1ccncc1 |r|
Show InChI InChI=1S/C35H46N4O5/c1-25-10-8-9-13-28(25)24-44-34(42)37-30(20-26-11-6-5-7-12-26)32(40)22-39-19-16-29(43-23-27-14-17-36-18-15-27)21-31(39)33(41)38-35(2,3)4/h5-15,17-18,29-32,40H,16,19-24H2,1-4H3,(H,37,42)(H,38,41)/t29-,30+,31+,32-/m1/s1
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Boehringer Ingelheim Pharmaceuticals Inc.



Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Cleavage products and substrate w...


J Med Chem 43: 1094-108 (2000)


BindingDB Entry DOI: 10.7270/Q2BZ647F
More data for this
Ligand-Target Pair
Phosphatidylinositol 4-kinase beta


(Homo sapiens (Human))
BDBM50436478
PNG
(CHEMBL2397314)
Show SMILES C[C@H](CC(F)(F)F)C(=O)Nc1nc(C)c(s1)-c1ccc(N)nc1 |r|
Show InChI InChI=1S/C14H15F3N4OS/c1-7(5-14(15,16)17)12(22)21-13-20-8(2)11(23-13)9-3-4-10(18)19-6-9/h3-4,6-7H,5H2,1-2H3,(H2,18,19)(H,20,21,22)/t7-/m1/s1
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Boehringer Ingelheim (Canada) Ltd.

Curated by ChEMBL


Assay Description
Inhibition of PI4K3beta (unknown origin)


Bioorg Med Chem Lett 23: 3841-7 (2013)


Article DOI: 10.1016/j.bmcl.2013.04.077
BindingDB Entry DOI: 10.7270/Q2BG2QCX
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM744
PNG
((3S)-oxolan-3-yl N-[(2S,3R)-4-[(2S,4R)-2-(tert-but...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1C[C@@H](CCN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)OCc1ccncc1 |r|
Show InChI InChI=1S/C31H44N4O6/c1-31(2,3)34-29(37)27-18-24(40-20-23-9-13-32-14-10-23)11-15-35(27)19-28(36)26(17-22-7-5-4-6-8-22)33-30(38)41-25-12-16-39-21-25/h4-10,13-14,24-28,36H,11-12,15-21H2,1-3H3,(H,33,38)(H,34,37)/t24-,25+,26+,27+,28-/m1/s1
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Boehringer Ingelheim Pharmaceuticals Inc.



Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Cleavage products and substrate w...


J Med Chem 43: 1094-108 (2000)


BindingDB Entry DOI: 10.7270/Q2BZ647F
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50137965
PNG
(1-((2S,4R)-1-((S)-2-((S)-2-acetamido-2-cyclohexyla...)
Show SMILES CC(C)[C@H](NC(=O)[C@@H](NC(C)=O)C1CCCCC1)C(=O)N1C[C@@H](C[C@H]1C(=O)NC1(CC1)C(O)=O)Oc1cc(nc2ccccc12)-c1ccccc1 |r|
Show InChI InChI=1S/C39H47N5O7/c1-23(2)33(42-36(47)34(40-24(3)45)26-14-8-5-9-15-26)37(48)44-22-27(20-31(44)35(46)43-39(18-19-39)38(49)50)51-32-21-30(25-12-6-4-7-13-25)41-29-17-11-10-16-28(29)32/h4,6-7,10-13,16-17,21,23,26-27,31,33-34H,5,8-9,14-15,18-20,22H2,1-3H3,(H,40,45)(H,42,47)(H,43,46)(H,49,50)/t27-,31+,33+,34+/m1/s1
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Boehringer Ingelheim (Canada) Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against hepatitis C virus NS3 protease


J Med Chem 47: 123-32 (2003)


Article DOI: 10.1021/jm0303002
BindingDB Entry DOI: 10.7270/Q2Q52P2S
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50093025
PNG
((S)-2-{[(2S,4R)-1-((S)-2-{(2S,3S)-2-[(S)-2-((S)-2-...)
Show SMILES CCC[C@H](NC(=O)[C@@H]1C[C@H](CN1C(=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)OCc1cccc2ccccc12)C(O)=O
Show InChI InChI=1S/C42H58N6O13/c1-7-12-29(42(59)60)44-39(56)32-17-27(61-21-26-15-11-14-25-13-9-10-16-28(25)26)20-48(32)41(58)35(22(3)4)46-40(57)36(23(5)8-2)47-38(55)31(19-34(52)53)45-37(54)30(18-33(50)51)43-24(6)49/h9-11,13-16,22-23,27,29-32,35-36H,7-8,12,17-21H2,1-6H3,(H,43,49)(H,44,56)(H,45,54)(H,46,57)(H,47,55)(H,50,51)(H,52,53)(H,59,60)/t23-,27+,29-,30-,31-,32-,35-,36-/m0/s1
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Boehringer Ingelheim

Curated by ChEMBL


Assay Description
Inhibitory activity against NS3 protease complexed with NS4A cofactor peptide (NS3-4A pep)


Bioorg Med Chem Lett 10: 2267-70 (2001)


BindingDB Entry DOI: 10.7270/Q2S1831T
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50093011
PNG
(1-((2S,4R)-1-((S)-2-((S)-2-acetamido-2-cyclohexyla...)
Show SMILES CC(C)[C@H](NC(=O)[C@@H](NC(C)=O)C1CCCCC1)C(=O)N1C[C@@H](C[C@H]1C(=O)NC1(CC1)C(O)=O)OCc1cccc2ccccc12 |r|
Show InChI InChI=1S/C35H46N4O7/c1-21(2)29(37-32(42)30(36-22(3)40)24-11-5-4-6-12-24)33(43)39-19-26(18-28(39)31(41)38-35(16-17-35)34(44)45)46-20-25-14-9-13-23-10-7-8-15-27(23)25/h7-10,13-15,21,24,26,28-30H,4-6,11-12,16-20H2,1-3H3,(H,36,40)(H,37,42)(H,38,41)(H,44,45)/t26-,28+,29+,30+/m1/s1
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Boehringer Ingelheim (Canada) Ltd.

Curated by ChEMBL




J Med Chem 47: 123-32 (2003)


Article DOI: 10.1021/jm0303002
BindingDB Entry DOI: 10.7270/Q2Q52P2S
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM730
PNG
(Palinavir deriv. 2 | benzyl N-[(2S,3R)-4-[(2S,4R)-...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1C[C@@H](CCN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)OCc1ccncc1 |r|
Show InChI InChI=1S/C34H44N4O5/c1-34(2,3)37-32(40)30-21-28(42-23-27-14-17-35-18-15-27)16-19-38(30)22-31(39)29(20-25-10-6-4-7-11-25)36-33(41)43-24-26-12-8-5-9-13-26/h4-15,17-18,28-31,39H,16,19-24H2,1-3H3,(H,36,41)(H,37,40)/t28-,29+,30+,31-/m1/s1
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Boehringer Ingelheim Pharmaceuticals Inc.



Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Cleavage products and substrate w...


J Med Chem 43: 1094-108 (2000)


BindingDB Entry DOI: 10.7270/Q2BZ647F
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM739
PNG
((2,6-dimethylphenyl)methyl N-[(2S,3R)-4-[(2S,4R)-2...)
Show SMILES Cc1cccc(C)c1COC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CC[C@H](C[C@H]1C(=O)NC(C)(C)C)OCc1ccncc1 |r|
Show InChI InChI=1S/C36H48N4O5/c1-25-10-9-11-26(2)30(25)24-45-35(43)38-31(20-27-12-7-6-8-13-27)33(41)22-40-19-16-29(44-23-28-14-17-37-18-15-28)21-32(40)34(42)39-36(3,4)5/h6-15,17-18,29,31-33,41H,16,19-24H2,1-5H3,(H,38,43)(H,39,42)/t29-,31+,32+,33-/m1/s1
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Boehringer Ingelheim Pharmaceuticals Inc.



Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Cleavage products and substrate w...


J Med Chem 43: 1094-108 (2000)


BindingDB Entry DOI: 10.7270/Q2BZ647F
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50005011
PNG
(CHEMBL2397303)
Show SMILES Nc1ccc(cc1)-c1cnc(NC(=O)CN(Cc2ccccc2)C(=O)c2ccncc2)s1
Show InChI InChI=1S/C24H21N5O2S/c25-20-8-6-18(7-9-20)21-14-27-24(32-21)28-22(30)16-29(15-17-4-2-1-3-5-17)23(31)19-10-12-26-13-11-19/h1-14H,15-16,25H2,(H,27,28,30)
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Boehringer Ingelheim (Canada) Ltd.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)


Bioorg Med Chem Lett 23: 3841-7 (2013)


Article DOI: 10.1016/j.bmcl.2013.04.077
BindingDB Entry DOI: 10.7270/Q2BG2QCX
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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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)


BindingDB Entry DOI: 10.7270/Q2V69HRX
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50093019
PNG
((S)-2-{[(2S,4R)-1-((S)-2-{(2S,3S)-2-[(S)-2-((S)-2-...)
Show SMILES CCC[C@H](NC(=O)[C@@H]1C[C@H](CN1C(=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)OCc1ccc2ccccc2c1)C(O)=O
Show InChI InChI=1S/C42H58N6O13/c1-7-11-29(42(59)60)44-39(56)32-17-28(61-21-25-14-15-26-12-9-10-13-27(26)16-25)20-48(32)41(58)35(22(3)4)46-40(57)36(23(5)8-2)47-38(55)31(19-34(52)53)45-37(54)30(18-33(50)51)43-24(6)49/h9-10,12-16,22-23,28-32,35-36H,7-8,11,17-21H2,1-6H3,(H,43,49)(H,44,56)(H,45,54)(H,46,57)(H,47,55)(H,50,51)(H,52,53)(H,59,60)/t23-,28+,29-,30-,31-,32-,35-,36-/m0/s1
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n/an/a 710n/an/an/an/an/an/a



Boehringer Ingelheim

Curated by ChEMBL


Assay Description
Inhibitory activity against NS3 protease complexed with NS4A cofactor peptide (NS3-4A pep)


Bioorg Med Chem Lett 10: 2267-70 (2001)


BindingDB Entry DOI: 10.7270/Q2S1831T
More data for this
Ligand-Target Pair
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