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Compile Data Set for Download or QSAR

Found 460 hits with Last Name = 'goulet' and Initial = 's'   
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
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
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50070797
PNG
(CHEMBL2370476 | Hexapeptide analogue)
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




Bioorg Med Chem Lett 8: 1713-8 (1999)


BindingDB Entry DOI: 10.7270/Q2Z89CX4
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50366517
PNG
(CHEMBL1790303)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](N)CC(O)=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/C27H44N6O11S/c1-5-13(4)21(32-23(39)15(10-19(36)37)29-22(38)14(28)9-18(34)35)25(41)31-20(12(2)3)26(42)33-8-6-7-17(33)24(40)30-16(11-45)27(43)44/h12-17,20-21,45H,5-11,28H2,1-4H3,(H,29,38)(H,30,40)(H,31,41)(H,32,39)(H,34,35)(H,36,37)(H,43,44)/t13-,14-,15-,16-,17-,20-,21-/m0/s1
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1.40E+4n/an/an/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd.

Curated by ChEMBL


Assay Description
The apparent Ki value against NS3-4Apep protease


Bioorg Med Chem Lett 8: 1713-8 (1999)


BindingDB Entry DOI: 10.7270/Q2Z89CX4
More data for this
Ligand-Target Pair
RRM1/RRM2 holoenzyme


(Homo sapiens (Human))
BDBM50053967
PNG
((S)-2-[(S)-3-Carboxy-2-((S)-2-{(S)-2-[3-(1-ethyl-p...)
Show SMILES CCC(CC)NC(=O)N[C@H](C(=O)N[C@@H](CC(=O)N1CCCC1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(C)(C)C)C(O)=O)C(C)(C)C
Show InChI InChI=1S/C31H54N6O9/c1-9-18(10-2)32-29(46)36-24(31(6,7)8)27(43)34-19(15-22(38)37-13-11-12-14-37)25(41)33-20(16-23(39)40)26(42)35-21(28(44)45)17-30(3,4)5/h18-21,24H,9-17H2,1-8H3,(H,33,41)(H,34,43)(H,35,42)(H,39,40)(H,44,45)(H2,32,36,46)/t19-,20-,21-,24+/m0/s1
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n/an/a 0.600n/an/an/an/an/an/a



Bio-M£ga/Boehringer Ingelheim Research Inc.

Curated by ChEMBL


Assay Description
Inhibitory effect was evaluated on Herpes simplex virus (HSV) ribonucleotide reductase (RR) enzyme.


J Med Chem 39: 4173-80 (1996)


Article DOI: 10.1021/jm960324r
BindingDB Entry DOI: 10.7270/Q28W3DZQ
More data for this
Ligand-Target Pair
RRM1/RRM2 holoenzyme


(Homo sapiens (Human))
BDBM50033458
PNG
((S)-2-[(S)-2-((S)-2-{(S)-2-[(S)-2-(2-Benzyl-3-phen...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(=O)N1CCCC1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C(Cc1ccccc1)Cc1ccccc1)C(C)C)C(C)C)C(O)=O
Show InChI InChI=1S/C44H62N6O10/c1-26(2)21-34(44(59)60)47-41(56)33(25-36(52)53)45-40(55)32(24-35(51)50-19-13-14-20-50)46-42(57)37(27(3)4)49-43(58)38(28(5)6)48-39(54)31(22-29-15-9-7-10-16-29)23-30-17-11-8-12-18-30/h7-12,15-18,26-28,31-34,37-38H,13-14,19-25H2,1-6H3,(H,45,55)(H,46,57)(H,47,56)(H,48,54)(H,49,58)(H,52,53)(H,59,60)/t32-,33-,34-,37-,38-/m0/s1
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n/an/a 0.700n/an/an/an/an/an/a



Bio-M£ga/Boehringer Ingelheim Research Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against HSV ribonucleotide reductase


J Med Chem 38: 3617-23 (1995)


BindingDB Entry DOI: 10.7270/Q21V5FMW
More data for this
Ligand-Target Pair
RRM1/RRM2 holoenzyme


(Homo sapiens (Human))
BDBM50033457
PNG
(1-[(S)-((S)-1-Carboxy-3-methyl-butylcarbamoyl)-((S...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)N1CCCC1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCc1ccccc1)C(C)C)C(C)C)C1(CCCC1)C(O)=O)C(O)=O
Show InChI InChI=1S/C41H62N6O10/c1-24(2)22-29(39(54)55)43-38(53)34(41(40(56)57)18-10-11-19-41)46-35(50)28(23-31(49)47-20-12-13-21-47)42-36(51)33(26(5)6)45-37(52)32(25(3)4)44-30(48)17-16-27-14-8-7-9-15-27/h7-9,14-15,24-26,28-29,32-34H,10-13,16-23H2,1-6H3,(H,42,51)(H,43,53)(H,44,48)(H,45,52)(H,46,50)(H,54,55)(H,56,57)/t28-,29-,32-,33-,34+/m0/s1
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n/an/a 1n/an/an/an/an/an/a



Bio-M£ga/Boehringer Ingelheim Research Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against HSV ribonucleotide reductase


J Med Chem 38: 3617-23 (1995)


BindingDB Entry DOI: 10.7270/Q21V5FMW
More data for this
Ligand-Target Pair
RRM1/RRM2 holoenzyme


(Homo sapiens (Human))
BDBM50369164
PNG
(CHEMBL1169533)
Show SMILES CC(C)C[C@@H](NC(=O)[C@@H](CC(O)=O)NC(=O)[C@H](CC(=O)N1CCCC1)NC(=O)[C@H](NC(=O)NC1[C@@H](C)CCC[C@H]1C)C(C)C)C(O)=O |r|
Show InChI InChI=1S/C32H54N6O9/c1-17(2)14-23(31(45)46)35-29(43)22(16-25(40)41)33-28(42)21(15-24(39)38-12-7-8-13-38)34-30(44)26(18(3)4)36-32(47)37-27-19(5)10-9-11-20(27)6/h17-23,26-27H,7-16H2,1-6H3,(H,33,42)(H,34,44)(H,35,43)(H,40,41)(H,45,46)(H2,36,37,47)/t19-,20+,21-,22+,23+,26+,27?/m0/s1
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n/an/a 2n/an/an/an/an/an/a



Bio-M£ga/Boehringer Ingelheim Research Inc.

Curated by ChEMBL


Assay Description
Inhibitory effect was evaluated on Herpes simplex virus (HSV) ribonucleotide reductase (RR) enzyme.


J Med Chem 39: 4173-80 (1996)


Article DOI: 10.1021/jm960324r
BindingDB Entry DOI: 10.7270/Q28W3DZQ
More data for this
Ligand-Target Pair
RRM1/RRM2 holoenzyme


(Homo sapiens (Human))
BDBM50050831
PNG
((S)-2-[(S)-3-Carboxy-2-((S)-2-{(S)-2-[3-(1-ethyl-p...)
Show SMILES CCC(CC)NC(=O)N[C@H](C(=O)N[C@@H](CC(=O)N1CCCC1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(C)C)C(O)=O)C(C)(C)C
Show InChI InChI=1S/C30H52N6O9/c1-8-18(9-2)31-29(45)35-24(30(5,6)7)27(42)33-19(15-22(37)36-12-10-11-13-36)25(40)32-20(16-23(38)39)26(41)34-21(28(43)44)14-17(3)4/h17-21,24H,8-16H2,1-7H3,(H,32,40)(H,33,42)(H,34,41)(H,38,39)(H,43,44)(H2,31,35,45)/t19-,20-,21-,24+/m0/s1
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n/an/a 3n/an/an/an/an/an/a



Bio-M£ga/Boehringer Ingelheim Research Inc.

Curated by ChEMBL


Assay Description
Inhibitory effect was evaluated on Herpes simplex virus (HSV) ribonucleotide reductase (RR) enzyme.


J Med Chem 39: 4173-80 (1996)


Article DOI: 10.1021/jm960324r
BindingDB Entry DOI: 10.7270/Q28W3DZQ
More data for this
Ligand-Target Pair
Ribonucleoside-diphosphate reductase large chain


(Human herpesvirus 1 (strain 17) (HHV-1) (Human her...)
BDBM50050831
PNG
((S)-2-[(S)-3-Carboxy-2-((S)-2-{(S)-2-[3-(1-ethyl-p...)
Show SMILES CCC(CC)NC(=O)N[C@H](C(=O)N[C@@H](CC(=O)N1CCCC1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(C)C)C(O)=O)C(C)(C)C
Show InChI InChI=1S/C30H52N6O9/c1-8-18(9-2)31-29(45)35-24(30(5,6)7)27(42)33-19(15-22(37)36-12-10-11-13-36)25(40)32-20(16-23(38)39)26(41)34-21(28(43)44)14-17(3)4/h17-21,24H,8-16H2,1-7H3,(H,32,40)(H,33,42)(H,34,41)(H,38,39)(H,43,44)(H2,31,35,45)/t19-,20-,21-,24+/m0/s1
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Bio-Méga/Boehringer Ingelheim Research Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against Herpes simplex virus (HSV) ribonucleotide reductase (RR)


J Med Chem 39: 2178-87 (1996)


Article DOI: 10.1021/jm950825x
BindingDB Entry DOI: 10.7270/Q2BG2N22
More data for this
Ligand-Target Pair
RRM1/RRM2 holoenzyme


(Homo sapiens (Human))
BDBM50053968
PNG
((S)-2-[(S)-3-Carboxy-2-((S)-2-{(S)-2-[3-(1-ethyl-p...)
Show SMILES CCC(CC)NC(=O)N[C@H](C(=O)N[C@@H](CC(=O)C(C)(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(C)C)C(O)=O)C(C)(C)C
Show InChI InChI=1S/C30H53N5O9/c1-11-17(12-2)31-28(44)35-23(30(8,9)10)26(41)33-18(14-21(36)29(5,6)7)24(39)32-19(15-22(37)38)25(40)34-20(27(42)43)13-16(3)4/h16-20,23H,11-15H2,1-10H3,(H,32,39)(H,33,41)(H,34,40)(H,37,38)(H,42,43)(H2,31,35,44)/t18-,19-,20-,23+/m0/s1
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n/an/a 3n/an/an/an/an/an/a



Bio-M£ga/Boehringer Ingelheim Research Inc.

Curated by ChEMBL


Assay Description
Inhibitory effect was evaluated on Herpes simplex virus (HSV) ribonucleotide reductase (RR) enzyme.


J Med Chem 39: 4173-80 (1996)


Article DOI: 10.1021/jm960324r
BindingDB Entry DOI: 10.7270/Q28W3DZQ
More data for this
Ligand-Target Pair
RRM1/RRM2 holoenzyme


(Homo sapiens (Human))
BDBM50033463
PNG
((S)-2-[(S)-3-Carboxy-2-((S)-2-{(S)-3,3-dimethyl-2-...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(=O)N1CCCC1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCc1ccccc1)C(C)C)C(C)(C)C)C(O)=O
Show InChI InChI=1S/C38H58N6O10/c1-22(2)19-27(37(53)54)41-34(50)26(21-30(47)48)39-33(49)25(20-29(46)44-17-11-12-18-44)40-36(52)32(38(5,6)7)43-35(51)31(23(3)4)42-28(45)16-15-24-13-9-8-10-14-24/h8-10,13-14,22-23,25-27,31-32H,11-12,15-21H2,1-7H3,(H,39,49)(H,40,52)(H,41,50)(H,42,45)(H,43,51)(H,47,48)(H,53,54)/t25-,26-,27-,31-,32+/m0/s1
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n/an/a 4n/an/an/an/an/an/a



Bio-M£ga/Boehringer Ingelheim Research Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against HSV ribonucleotide reductase


J Med Chem 38: 3617-23 (1995)


BindingDB Entry DOI: 10.7270/Q21V5FMW
More data for this
Ligand-Target Pair
RRM1/RRM2 holoenzyme


(Homo sapiens (Human))
BDBM50033465
PNG
((S)-2-[(S)-3-Carboxy-2-((S)-2-{(S)-3-methyl-2-[(S)...)
Show SMILES CC(C)[C@H](NC(=O)CCc1ccccc1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(=O)N1CCCC1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(C)(C)C)C(O)=O
Show InChI InChI=1S/C38H58N6O10/c1-22(2)31(42-28(45)16-15-24-13-9-8-10-14-24)36(52)43-32(23(3)4)35(51)40-25(19-29(46)44-17-11-12-18-44)33(49)39-26(20-30(47)48)34(50)41-27(37(53)54)21-38(5,6)7/h8-10,13-14,22-23,25-27,31-32H,11-12,15-21H2,1-7H3,(H,39,49)(H,40,51)(H,41,50)(H,42,45)(H,43,52)(H,47,48)(H,53,54)/t25-,26-,27-,31-,32-/m0/s1
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n/an/a 5n/an/an/an/an/an/a



Bio-M£ga/Boehringer Ingelheim Research Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against HSV ribonucleotide reductase


J Med Chem 38: 3617-23 (1995)


BindingDB Entry DOI: 10.7270/Q21V5FMW
More data for this
Ligand-Target Pair
Ribonucleoside-diphosphate reductase large chain


(Human herpesvirus 1 (strain 17) (HHV-1) (Human her...)
BDBM50050824
PNG
((S)-2-[(S)-3-Carboxy-2-((S)-2-{(S)-2-[(1-ethyl-pro...)
Show SMILES CCC(CC)NC(=O)C[C@H](C(=O)N[C@@H](CC(=O)N1CCCC1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(C)C)C(O)=O)C(C)(C)C
Show InChI InChI=1S/C31H53N5O9/c1-8-19(9-2)32-24(37)15-20(31(5,6)7)27(41)33-21(16-25(38)36-12-10-11-13-36)28(42)34-22(17-26(39)40)29(43)35-23(30(44)45)14-18(3)4/h18-23H,8-17H2,1-7H3,(H,32,37)(H,33,41)(H,34,42)(H,35,43)(H,39,40)(H,44,45)/t20-,21+,22+,23+/m1/s1
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Bio-Méga/Boehringer Ingelheim Research Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against Herpes simplex virus (HSV) ribonucleotide reductase (RR)


J Med Chem 39: 2178-87 (1996)


Article DOI: 10.1021/jm950825x
BindingDB Entry DOI: 10.7270/Q2BG2N22
More data for this
Ligand-Target Pair
RRM1/RRM2 holoenzyme


(Homo sapiens (Human))
BDBM50053981
PNG
((S)-2-((S)-3-Carboxy-2-{(2R,5S)-2-(3,3-dimethyl-2-...)
Show SMILES CCC(CC)NC(=O)N[C@H](C(=O)C[C@@H](CC(=O)C(C)(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(C)C)C(O)=O)C(C)(C)C
Show InChI InChI=1S/C31H54N4O9/c1-11-19(12-2)32-29(44)35-25(31(8,9)10)22(36)14-18(15-23(37)30(5,6)7)26(40)33-20(16-24(38)39)27(41)34-21(28(42)43)13-17(3)4/h17-21,25H,11-16H2,1-10H3,(H,33,40)(H,34,41)(H,38,39)(H,42,43)(H2,32,35,44)/t18-,20-,21-,25+/m0/s1
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n/an/a 5n/an/an/an/an/an/a



Bio-M£ga/Boehringer Ingelheim Research Inc.

Curated by ChEMBL


Assay Description
Inhibitory effect was evaluated on Herpes simplex virus (HSV) ribonucleotide reductase (RR) enzyme.


J Med Chem 39: 4173-80 (1996)


Article DOI: 10.1021/jm960324r
BindingDB Entry DOI: 10.7270/Q28W3DZQ
More data for this
Ligand-Target Pair
RRM1/RRM2 holoenzyme


(Homo sapiens (Human))
BDBM50053973
PNG
((S)-3-((S)-2-{(S)-2-[3-(1-Ethyl-propyl)-ureido]-3,...)
Show SMILES CCC(CC)NC(=O)N[C@H](C(=O)N[C@@H](CC(=O)N1CCCC1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@H](CO)CC(C)(C)C)C(C)(C)C
Show InChI InChI=1S/C31H56N6O8/c1-9-19(10-2)33-29(45)36-25(31(6,7)8)28(44)35-21(15-23(39)37-13-11-12-14-37)27(43)34-22(16-24(40)41)26(42)32-20(18-38)17-30(3,4)5/h19-22,25,38H,9-18H2,1-8H3,(H,32,42)(H,34,43)(H,35,44)(H,40,41)(H2,33,36,45)/t20-,21-,22-,25+/m0/s1
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n/an/a 6n/an/an/an/an/an/a



Bio-M£ga/Boehringer Ingelheim Research Inc.

Curated by ChEMBL


Assay Description
Inhibitory effect was evaluated on Herpes simplex virus (HSV) ribonucleotide reductase (RR) enzyme.


J Med Chem 39: 4173-80 (1996)


Article DOI: 10.1021/jm960324r
BindingDB Entry DOI: 10.7270/Q28W3DZQ
More data for this
Ligand-Target Pair
RRM1/RRM2 holoenzyme


(Homo sapiens (Human))
BDBM50033453
PNG
(1-((S)-((S)-1-Carboxy-3-methyl-butylcarbamoyl)-{(S...)
Show SMILES CCC(CC)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)N1CCCC1)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(O)=O)C1(CC=CC1)C(O)=O)C(C)(C)C |c:39|
Show InChI InChI=1S/C34H55N5O9/c1-8-21(9-2)27(41)37-25(33(5,6)7)29(43)35-22(19-24(40)39-16-12-13-17-39)28(42)38-26(34(32(47)48)14-10-11-15-34)30(44)36-23(31(45)46)18-20(3)4/h10-11,20-23,25-26H,8-9,12-19H2,1-7H3,(H,35,43)(H,36,44)(H,37,41)(H,38,42)(H,45,46)(H,47,48)/t22-,23-,25+,26+/m0/s1
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n/an/a 6.40n/an/an/an/an/an/a



Bio-M£ga/Boehringer Ingelheim Research Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against HSV ribonucleotide reductase


J Med Chem 38: 3617-23 (1995)


BindingDB Entry DOI: 10.7270/Q21V5FMW
More data for this
Ligand-Target Pair
RRM1/RRM2 holoenzyme


(Homo sapiens (Human))
BDBM50053984
PNG
((S)-2-{(S)-3-Carboxy-2-[(2S,5S)-5-[3-(1-ethyl-prop...)
Show SMILES CCC(CC)NC(=O)N[C@H](C(=O)C[C@@H](CC(=O)N1CCCC1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(C)C)C(O)=O)C(C)(C)C
Show InChI InChI=1S/C31H53N5O9/c1-8-20(9-2)32-30(45)35-26(31(5,6)7)23(37)15-19(16-24(38)36-12-10-11-13-36)27(41)33-21(17-25(39)40)28(42)34-22(29(43)44)14-18(3)4/h18-22,26H,8-17H2,1-7H3,(H,33,41)(H,34,42)(H,39,40)(H,43,44)(H2,32,35,45)/t19-,21-,22-,26+/m0/s1
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n/an/a 7n/an/an/an/an/an/a



Bio-M£ga/Boehringer Ingelheim Research Inc.

Curated by ChEMBL


Assay Description
Inhibitory effect was evaluated on Herpes simplex virus (HSV) ribonucleotide reductase (RR) enzyme.


J Med Chem 39: 4173-80 (1996)


Article DOI: 10.1021/jm960324r
BindingDB Entry DOI: 10.7270/Q28W3DZQ
More data for this
Ligand-Target Pair
Ribonucleoside-diphosphate reductase large chain


(Human herpesvirus 1 (strain 17) (HHV-1) (Human her...)
BDBM50050828
PNG
((S)-2-[(S)-3-Carboxy-2-((S)-2-{(S)-3-methyl-2-[3-(...)
Show SMILES CCCC(CCC)NC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(=O)N1CCCC1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(C)C)C(O)=O
Show InChI InChI=1S/C31H54N6O9/c1-7-11-20(12-8-2)32-31(46)36-26(19(5)6)29(43)34-21(16-24(38)37-13-9-10-14-37)27(41)33-22(17-25(39)40)28(42)35-23(30(44)45)15-18(3)4/h18-23,26H,7-17H2,1-6H3,(H,33,41)(H,34,43)(H,35,42)(H,39,40)(H,44,45)(H2,32,36,46)/t21-,22-,23-,26-/m0/s1
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n/an/a 7n/an/an/an/an/an/a



Bio-Méga/Boehringer Ingelheim Research Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against Herpes simplex virus (HSV) ribonucleotide reductase (RR)


J Med Chem 39: 2178-87 (1996)


Article DOI: 10.1021/jm950825x
BindingDB Entry DOI: 10.7270/Q2BG2N22
More data for this
Ligand-Target Pair
RRM1/RRM2 holoenzyme


(Homo sapiens (Human))
BDBM50050828
PNG
((S)-2-[(S)-3-Carboxy-2-((S)-2-{(S)-3-methyl-2-[3-(...)
Show SMILES CCCC(CCC)NC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(=O)N1CCCC1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(C)C)C(O)=O
Show InChI InChI=1S/C31H54N6O9/c1-7-11-20(12-8-2)32-31(46)36-26(19(5)6)29(43)34-21(16-24(38)37-13-9-10-14-37)27(41)33-22(17-25(39)40)28(42)35-23(30(44)45)15-18(3)4/h18-23,26H,7-17H2,1-6H3,(H,33,41)(H,34,43)(H,35,42)(H,39,40)(H,44,45)(H2,32,36,46)/t21-,22-,23-,26-/m0/s1
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n/an/a 7n/an/an/an/an/an/a



Bio-M£ga/Boehringer Ingelheim Research Inc.

Curated by ChEMBL


Assay Description
Inhibitory effect was evaluated on Herpes simplex virus (HSV) ribonucleotide reductase (RR) enzyme.


J Med Chem 39: 4173-80 (1996)


Article DOI: 10.1021/jm960324r
BindingDB Entry DOI: 10.7270/Q28W3DZQ
More data for this
Ligand-Target Pair
RRM1/RRM2 holoenzyme


(Homo sapiens (Human))
BDBM50033470
PNG
((S)-2-{(S)-3-Carboxy-2-[(S)-2-((S)-3-methyl-2-{(S)...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(=O)N1CCCC1)NC(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)CCc1ccccc1)C(C)C)C(O)=O
Show InChI InChI=1S/C38H58N6O10/c1-22(2)19-28(38(53)54)41-35(50)27(21-31(47)48)39-34(49)26(20-30(46)44-17-11-12-18-44)40-36(51)32(23(3)4)42-37(52)33(24(5)6)43(7)29(45)16-15-25-13-9-8-10-14-25/h8-10,13-14,22-24,26-28,32-33H,11-12,15-21H2,1-7H3,(H,39,49)(H,40,51)(H,41,50)(H,42,52)(H,47,48)(H,53,54)/t26-,27-,28-,32-,33-/m0/s1
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n/an/a 7.5n/an/an/an/an/an/a



Bio-M£ga/Boehringer Ingelheim Research Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against HSV ribonucleotide reductase


J Med Chem 38: 3617-23 (1995)


BindingDB Entry DOI: 10.7270/Q21V5FMW
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
Ribonucleoside-diphosphate reductase large chain


(Human herpesvirus 1 (strain 17) (HHV-1) (Human her...)
BDBM50050822
PNG
((S)-2-{(S)-3-Carboxy-2-[(1-{(S)-2-[3-(1-ethyl-prop...)
Show SMILES CCC(CC)NC(=O)N[C@H](C(=O)N1CCCC(C1C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(C)C)C(O)=O)C(=O)NC)C(C)(C)C
Show InChI InChI=1S/C30H52N6O9/c1-9-17(10-2)32-29(45)35-23(30(5,6)7)27(42)36-13-11-12-18(24(39)31-8)22(36)26(41)33-19(15-21(37)38)25(40)34-20(28(43)44)14-16(3)4/h16-20,22-23H,9-15H2,1-8H3,(H,31,39)(H,33,41)(H,34,40)(H,37,38)(H,43,44)(H2,32,35,45)/t18?,19-,20-,22?,23+/m0/s1
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n/an/a 10n/an/an/an/an/an/a



Bio-Méga/Boehringer Ingelheim Research Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against Herpes simplex virus (HSV) ribonucleotide reductase (RR)


J Med Chem 39: 2178-87 (1996)


Article DOI: 10.1021/jm950825x
BindingDB Entry DOI: 10.7270/Q2BG2N22
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
Ribonucleoside-diphosphate reductase large chain


(Human herpesvirus 1 (strain 17) (HHV-1) (Human her...)
BDBM50050826
PNG
((S)-2-[(S)-3-Carboxy-2-((S)-2-{(S)-2-[3-(1-ethyl-p...)
Show SMILES CCC(CC)NC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(=O)N1CCCC1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(C)C)C(O)=O
Show InChI InChI=1S/C29H50N6O9/c1-7-18(8-2)30-29(44)34-24(17(5)6)27(41)32-19(14-22(36)35-11-9-10-12-35)25(39)31-20(15-23(37)38)26(40)33-21(28(42)43)13-16(3)4/h16-21,24H,7-15H2,1-6H3,(H,31,39)(H,32,41)(H,33,40)(H,37,38)(H,42,43)(H2,30,34,44)/t19-,20-,21-,24-/m0/s1
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n/an/a 15n/an/an/an/an/an/a



Bio-Méga/Boehringer Ingelheim Research Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against Herpes simplex virus (HSV) ribonucleotide reductase (RR)


J Med Chem 39: 2178-87 (1996)


Article DOI: 10.1021/jm950825x
BindingDB Entry DOI: 10.7270/Q2BG2N22
More data for this
Ligand-Target Pair
RRM1/RRM2 holoenzyme


(Homo sapiens (Human))
BDBM50050826
PNG
((S)-2-[(S)-3-Carboxy-2-((S)-2-{(S)-2-[3-(1-ethyl-p...)
Show SMILES CCC(CC)NC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(=O)N1CCCC1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(C)C)C(O)=O
Show InChI InChI=1S/C29H50N6O9/c1-7-18(8-2)30-29(44)34-24(17(5)6)27(41)32-19(14-22(36)35-11-9-10-12-35)25(39)31-20(15-23(37)38)26(40)33-21(28(42)43)13-16(3)4/h16-21,24H,7-15H2,1-6H3,(H,31,39)(H,32,41)(H,33,40)(H,37,38)(H,42,43)(H2,30,34,44)/t19-,20-,21-,24-/m0/s1
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n/an/a 15n/an/an/an/an/an/a



Bio-M£ga/Boehringer Ingelheim Research Inc.

Curated by ChEMBL


Assay Description
Inhibitory effect was evaluated on Herpes simplex virus (HSV) ribonucleotide reductase (RR) enzyme.


J Med Chem 39: 4173-80 (1996)


Article DOI: 10.1021/jm960324r
BindingDB Entry DOI: 10.7270/Q28W3DZQ
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
RRM1/RRM2 holoenzyme


(Homo sapiens (Human))
BDBM50053962
PNG
((S)-N-((R)-1-Ethyl-2,2-dimethyl-propyl)-3-((S)-2-{...)
Show SMILES CCC(CC)NC(=O)N[C@H](C(=O)N[C@@H](CC(=O)N1CCCC1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@H](CC)C(C)(C)C)C(C)(C)C
Show InChI InChI=1S/C31H56N6O7/c1-10-19(11-2)32-29(44)36-25(31(7,8)9)28(43)34-20(17-23(38)37-15-13-14-16-37)26(41)33-21(18-24(39)40)27(42)35-22(12-3)30(4,5)6/h19-22,25H,10-18H2,1-9H3,(H,33,41)(H,34,43)(H,35,42)(H,39,40)(H2,32,36,44)/t20-,21-,22+,25+/m0/s1
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n/an/a 18n/an/an/an/an/an/a



Bio-M£ga/Boehringer Ingelheim Research Inc.

Curated by ChEMBL


Assay Description
Inhibitory effect was evaluated on Herpes simplex virus (HSV) ribonucleotide reductase (RR) enzyme.


J Med Chem 39: 4173-80 (1996)


Article DOI: 10.1021/jm960324r
BindingDB Entry DOI: 10.7270/Q28W3DZQ
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
RRM1/RRM2 holoenzyme


(Homo sapiens (Human))
BDBM50369165
PNG
(CHEMBL1169532)
Show SMILES CC(C)C[C@@H](NC(=O)[C@@H](CC(O)=O)NC(=O)[C@H](CC(=O)N1CCCC1)NC(=O)[C@H](NC(=O)NC1[C@@H](C)CCC[C@@H]1C)C(C)C)C(O)=O |r|
Show InChI InChI=1S/C32H54N6O9/c1-17(2)14-23(31(45)46)35-29(43)22(16-25(40)41)33-28(42)21(15-24(39)38-12-7-8-13-38)34-30(44)26(18(3)4)36-32(47)37-27-19(5)10-9-11-20(27)6/h17-23,26-27H,7-16H2,1-6H3,(H,33,42)(H,34,44)(H,35,43)(H,40,41)(H,45,46)(H2,36,37,47)/t19-,20-,21-,22+,23+,26+/m0/s1
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n/an/a 20n/an/an/an/an/an/a



Bio-M£ga/Boehringer Ingelheim Research Inc.

Curated by ChEMBL


Assay Description
Inhibitory effect was evaluated on Herpes simplex virus (HSV) ribonucleotide reductase (RR) enzyme.


J Med Chem 39: 4173-80 (1996)


Article DOI: 10.1021/jm960324r
BindingDB Entry DOI: 10.7270/Q28W3DZQ
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
RRM1/RRM2 holoenzyme


(Homo sapiens (Human))
BDBM50033456
PNG
((S)-2-[(S)-3-Carboxy-2-((S)-2-{(S)-2-[(S)-2-cycloh...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(=O)N1CCCC1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCc1ccccc1)C1CCCCC1)C(C)C)C(O)=O
Show InChI InChI=1S/C40H60N6O10/c1-24(2)21-30(40(55)56)43-37(52)29(23-33(49)50)41-36(51)28(22-32(48)46-19-11-12-20-46)42-38(53)34(25(3)4)45-39(54)35(27-15-9-6-10-16-27)44-31(47)18-17-26-13-7-5-8-14-26/h5,7-8,13-14,24-25,27-30,34-35H,6,9-12,15-23H2,1-4H3,(H,41,51)(H,42,53)(H,43,52)(H,44,47)(H,45,54)(H,49,50)(H,55,56)/t28-,29-,30-,34-,35-/m0/s1
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n/an/a 22n/an/an/an/an/an/a



Bio-M£ga/Boehringer Ingelheim Research Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against HSV ribonucleotide reductase


J Med Chem 38: 3617-23 (1995)


BindingDB Entry DOI: 10.7270/Q21V5FMW
More data for this
Ligand-Target Pair
RRM1/RRM2 holoenzyme


(Homo sapiens (Human))
BDBM50033477
PNG
((S)-2-{(S)-2-[(S)-2-((S)-2-{(S)-2-[(2-Benzyl-3-phe...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)C(Cc1ccccc1)Cc1ccccc1)C(C)C)C(O)=O
Show InChI InChI=1S/C41H58N6O10/c1-23(2)18-31(41(56)57)45-37(52)30(22-33(49)50)43-36(51)29(21-32(42)48)44-38(53)34(24(3)4)46-39(54)35(25(5)6)47(7)40(55)28(19-26-14-10-8-11-15-26)20-27-16-12-9-13-17-27/h8-17,23-25,28-31,34-35H,18-22H2,1-7H3,(H2,42,48)(H,43,51)(H,44,53)(H,45,52)(H,46,54)(H,49,50)(H,56,57)/t29-,30-,31-,34-,35-/m0/s1
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n/an/a 22n/an/an/an/an/an/a



Bio-M£ga/Boehringer Ingelheim Research Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against HSV ribonucleotide reductase


J Med Chem 38: 3617-23 (1995)


BindingDB Entry DOI: 10.7270/Q21V5FMW
More data for this
Ligand-Target Pair
RRM1/RRM2 holoenzyme


(Homo sapiens (Human))
BDBM50033462
PNG
((S)-2-[(S)-3-Carboxy-2-((S)-2-{(S)-3-methyl-2-[(S)...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(=O)N1CCCC1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCc1ccccc1)C(C)C)C(C)C)C(O)=O
Show InChI InChI=1S/C37H56N6O10/c1-21(2)18-27(37(52)53)40-34(49)26(20-30(46)47)38-33(48)25(19-29(45)43-16-10-11-17-43)39-35(50)32(23(5)6)42-36(51)31(22(3)4)41-28(44)15-14-24-12-8-7-9-13-24/h7-9,12-13,21-23,25-27,31-32H,10-11,14-20H2,1-6H3,(H,38,48)(H,39,50)(H,40,49)(H,41,44)(H,42,51)(H,46,47)(H,52,53)/t25-,26-,27-,31-,32-/m0/s1
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n/an/a 24n/an/an/an/an/an/a



Bio-M£ga/Boehringer Ingelheim Research Inc.

Curated by ChEMBL


Assay Description
Inhibitory effect was evaluated on Herpes simplex virus (HSV) ribonucleotide reductase (RR) enzyme.


J Med Chem 39: 4173-80 (1996)


Article DOI: 10.1021/jm960324r
BindingDB Entry DOI: 10.7270/Q28W3DZQ
More data for this
Ligand-Target Pair
RRM1/RRM2 holoenzyme


(Homo sapiens (Human))
BDBM50033462
PNG
((S)-2-[(S)-3-Carboxy-2-((S)-2-{(S)-3-methyl-2-[(S)...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(=O)N1CCCC1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCc1ccccc1)C(C)C)C(C)C)C(O)=O
Show InChI InChI=1S/C37H56N6O10/c1-21(2)18-27(37(52)53)40-34(49)26(20-30(46)47)38-33(48)25(19-29(45)43-16-10-11-17-43)39-35(50)32(23(5)6)42-36(51)31(22(3)4)41-28(44)15-14-24-12-8-7-9-13-24/h7-9,12-13,21-23,25-27,31-32H,10-11,14-20H2,1-6H3,(H,38,48)(H,39,50)(H,40,49)(H,41,44)(H,42,51)(H,46,47)(H,52,53)/t25-,26-,27-,31-,32-/m0/s1
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n/an/a 24n/an/an/an/an/an/a



Bio-M£ga/Boehringer Ingelheim Research Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against HSV ribonucleotide reductase


J Med Chem 38: 3617-23 (1995)


BindingDB Entry DOI: 10.7270/Q21V5FMW
More data for this
Ligand-Target Pair
Ribonucleoside-diphosphate reductase large chain


(Human herpesvirus 1 (strain 17) (HHV-1) (Human her...)
BDBM50033462
PNG
((S)-2-[(S)-3-Carboxy-2-((S)-2-{(S)-3-methyl-2-[(S)...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(=O)N1CCCC1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCc1ccccc1)C(C)C)C(C)C)C(O)=O
Show InChI InChI=1S/C37H56N6O10/c1-21(2)18-27(37(52)53)40-34(49)26(20-30(46)47)38-33(48)25(19-29(45)43-16-10-11-17-43)39-35(50)32(23(5)6)42-36(51)31(22(3)4)41-28(44)15-14-24-12-8-7-9-13-24/h7-9,12-13,21-23,25-27,31-32H,10-11,14-20H2,1-6H3,(H,38,48)(H,39,50)(H,40,49)(H,41,44)(H,42,51)(H,46,47)(H,52,53)/t25-,26-,27-,31-,32-/m0/s1
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n/an/a 24n/an/an/an/an/an/a



Bio-Méga/Boehringer Ingelheim Research Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against Herpes simplex virus (HSV) ribonucleotide reductase (RR)


J Med Chem 39: 2178-87 (1996)


Article DOI: 10.1021/jm950825x
BindingDB Entry DOI: 10.7270/Q2BG2N22
More data for this
Ligand-Target Pair
RRM1/RRM2 holoenzyme


(Homo sapiens (Human))
BDBM50053963
PNG
((S)-3-((S)-2-{(S)-2-[3-(1-Ethyl-propyl)-ureido]-3,...)
Show SMILES CCC(CC)NC(=O)N[C@H](C(=O)N[C@@H](CC(=O)N1CCCC1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@H](C)C(C)(C)C)C(C)(C)C
Show InChI InChI=1S/C30H54N6O7/c1-10-19(11-2)32-28(43)35-24(30(7,8)9)27(42)34-20(16-22(37)36-14-12-13-15-36)26(41)33-21(17-23(38)39)25(40)31-18(3)29(4,5)6/h18-21,24H,10-17H2,1-9H3,(H,31,40)(H,33,41)(H,34,42)(H,38,39)(H2,32,35,43)/t18-,20+,21+,24-/m1/s1
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n/an/a 27n/an/an/an/an/an/a



Bio-M£ga/Boehringer Ingelheim Research Inc.

Curated by ChEMBL


Assay Description
Inhibitory effect was evaluated on Herpes simplex virus (HSV) ribonucleotide reductase (RR) enzyme.


J Med Chem 39: 4173-80 (1996)


Article DOI: 10.1021/jm960324r
BindingDB Entry DOI: 10.7270/Q28W3DZQ
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
RRM1/RRM2 holoenzyme


(Homo sapiens (Human))
BDBM50033461
PNG
((S)-N-((S)-1-Hydroxymethyl-3,3-dimethyl-butyl)-3-(...)
Show SMILES CC(C)[C@H](NC(=O)CCc1ccccc1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(=O)N1CCCC1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@H](CO)CC(C)(C)C
Show InChI InChI=1S/C38H60N6O9/c1-23(2)32(42-29(46)16-15-25-13-9-8-10-14-25)37(53)43-33(24(3)4)36(52)41-27(19-30(47)44-17-11-12-18-44)35(51)40-28(20-31(48)49)34(50)39-26(22-45)21-38(5,6)7/h8-10,13-14,23-24,26-28,32-33,45H,11-12,15-22H2,1-7H3,(H,39,50)(H,40,51)(H,41,52)(H,42,46)(H,43,53)(H,48,49)/t26-,27-,28-,32-,33-/m0/s1
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n/an/a 34n/an/an/an/an/an/a



Bio-M£ga/Boehringer Ingelheim Research Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against HSV ribonucleotide reductase


J Med Chem 38: 3617-23 (1995)


BindingDB Entry DOI: 10.7270/Q21V5FMW
More data for this
Ligand-Target Pair
Ribonucleoside-diphosphate reductase large chain


(Human herpesvirus 1 (strain 17) (HHV-1) (Human her...)
BDBM50050833
PNG
((S)-2-[(S)-3-Carboxy-2-(2-{(S)-2-[3-(1-ethyl-propy...)
Show SMILES CCC(CC)NC(=O)N[C@H](C(=O)N[C@@H](CC(=O)NC)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(C)C)C(O)=O)C(C)(C)C
Show InChI InChI=1S/C27H48N6O9/c1-9-15(10-2)29-26(42)33-21(27(5,6)7)24(39)31-16(12-19(34)28-8)22(37)30-17(13-20(35)36)23(38)32-18(25(40)41)11-14(3)4/h14-18,21H,9-13H2,1-8H3,(H,28,34)(H,30,37)(H,31,39)(H,32,38)(H,35,36)(H,40,41)(H2,29,33,42)/t16-,17-,18-,21+/m0/s1
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n/an/a 35n/an/an/an/an/an/a



Bio-Méga/Boehringer Ingelheim Research Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against Herpes simplex virus (HSV) ribonucleotide reductase (RR)


J Med Chem 39: 2178-87 (1996)


Article DOI: 10.1021/jm950825x
BindingDB Entry DOI: 10.7270/Q2BG2N22
More data for this
Ligand-Target Pair
RRM1/RRM2 holoenzyme


(Homo sapiens (Human))
BDBM50033449
PNG
((S)-2-[(S)-3-Carboxy-2-((S)-2-{(S)-2-[(S)-3,3-dime...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(=O)N1CCCC1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCc1ccccc1)C(C)(C)C)C(C)C)C(O)=O
Show InChI InChI=1S/C38H58N6O10/c1-22(2)19-27(37(53)54)41-34(50)26(21-30(47)48)39-33(49)25(20-29(46)44-17-11-12-18-44)40-35(51)31(23(3)4)43-36(52)32(38(5,6)7)42-28(45)16-15-24-13-9-8-10-14-24/h8-10,13-14,22-23,25-27,31-32H,11-12,15-21H2,1-7H3,(H,39,49)(H,40,51)(H,41,50)(H,42,45)(H,43,52)(H,47,48)(H,53,54)/t25-,26-,27-,31-,32+/m0/s1
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n/an/a 36n/an/an/an/an/an/a



Bio-M£ga/Boehringer Ingelheim Research Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against HSV ribonucleotide reductase


J Med Chem 38: 3617-23 (1995)


BindingDB Entry DOI: 10.7270/Q21V5FMW
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
RRM1/RRM2 holoenzyme


(Homo sapiens (Human))
BDBM50053987
PNG
((S)-N-(2,2-Dimethyl-propyl)-3-((S)-2-{(S)-2-[3-(1-...)
Show SMILES CCC(CC)NC(=O)N[C@H](C(=O)N[C@@H](CC(=O)N1CCCC1)C(=O)N[C@@H](CC(O)=O)C(=O)NCC(C)(C)C)C(C)(C)C
Show InChI InChI=1S/C29H52N6O7/c1-9-18(10-2)31-27(42)34-23(29(6,7)8)26(41)33-19(15-21(36)35-13-11-12-14-35)25(40)32-20(16-22(37)38)24(39)30-17-28(3,4)5/h18-20,23H,9-17H2,1-8H3,(H,30,39)(H,32,40)(H,33,41)(H,37,38)(H2,31,34,42)/t19-,20-,23+/m0/s1
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n/an/a 40n/an/an/an/an/an/a



Bio-M£ga/Boehringer Ingelheim Research Inc.

Curated by ChEMBL


Assay Description
Inhibitory effect was evaluated on Herpes simplex virus (HSV) ribonucleotide reductase (RR) enzyme.


J Med Chem 39: 4173-80 (1996)


Article DOI: 10.1021/jm960324r
BindingDB Entry DOI: 10.7270/Q28W3DZQ
More data for this
Ligand-Target Pair
RRM1/RRM2 holoenzyme


(Homo sapiens (Human))
BDBM50033455
PNG
((S)-2-((S)-3-Carboxy-2-{(S)-2-[(S)-2-(2-ethyl-buty...)
Show SMILES CCC(CC)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)N1CCCC1)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(O)=O)C(C)(C)C(O)=O)C(C)(C)C
Show InChI InChI=1S/C32H55N5O9/c1-10-19(11-2)25(39)35-23(31(5,6)7)27(41)33-20(17-22(38)37-14-12-13-15-37)26(40)36-24(32(8,9)30(45)46)28(42)34-21(29(43)44)16-18(3)4/h18-21,23-24H,10-17H2,1-9H3,(H,33,41)(H,34,42)(H,35,39)(H,36,40)(H,43,44)(H,45,46)/t20-,21-,23+,24+/m0/s1
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n/an/a 43n/an/an/an/an/an/a



Bio-M£ga/Boehringer Ingelheim Research Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against HSV ribonucleotide reductase


J Med Chem 38: 3617-23 (1995)


BindingDB Entry DOI: 10.7270/Q21V5FMW
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
RRM1/RRM2 holoenzyme


(Homo sapiens (Human))
BDBM50369164
PNG
(CHEMBL1169533)
Show SMILES CC(C)C[C@@H](NC(=O)[C@@H](CC(O)=O)NC(=O)[C@H](CC(=O)N1CCCC1)NC(=O)[C@H](NC(=O)NC1[C@@H](C)CCC[C@H]1C)C(C)C)C(O)=O |r|
Show InChI InChI=1S/C32H54N6O9/c1-17(2)14-23(31(45)46)35-29(43)22(16-25(40)41)33-28(42)21(15-24(39)38-12-7-8-13-38)34-30(44)26(18(3)4)36-32(47)37-27-19(5)10-9-11-20(27)6/h17-23,26-27H,7-16H2,1-6H3,(H,33,42)(H,34,44)(H,35,43)(H,40,41)(H,45,46)(H2,36,37,47)/t19-,20+,21-,22+,23+,26+,27?/m0/s1
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n/an/a 55n/an/an/an/an/an/a



Bio-M£ga/Boehringer Ingelheim Research Inc.

Curated by ChEMBL


Assay Description
Inhibitory effect was evaluated on Herpes simplex virus (HSV) ribonucleotide reductase (RR) enzyme.


J Med Chem 39: 4173-80 (1996)


Article DOI: 10.1021/jm960324r
BindingDB Entry DOI: 10.7270/Q28W3DZQ
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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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 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
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