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Compile Data Set for Download or QSAR

Found 1922 hits with Last Name = 'fischmann' and Initial = 't'   
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
Genome polyprotein


(Hepatitis C virus (HCV genotype 1a, isolate H))		BDBM12311
PNG
((1R,5S)-N-[3-Amino-1-(cyclobutylmethyl)-2,3-dioxop...)
Show SMILES CC(C)(C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C |r|
Show InChI InChI=1S/C27H45N5O5/c1-25(2,3)20(30-24(37)31-26(4,5)6)23(36)32-13-15-17(27(15,7)8)18(32)22(35)29-16(19(33)21(28)34)12-14-10-9-11-14/h14-18,20H,9-13H2,1-8H3,(H2,28,34)(H,29,35)(H2,30,31,37)/t15-,16?,17-,18-,20+/m0/s1
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 14 -45.6n/an/an/an/an/a6.530



Schering-Plough Research Institute



Assay Description
Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...

J Med Chem 50: 2310-8 (2007)


Article DOI: 10.1021/jm060173k
BindingDB Entry DOI: 10.7270/Q27D2SDK
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Genome polyprotein


(Hepatitis C virus (HCV genotype 1a, isolate H))		BDBM12287
PNG
(SCH 491762 | tert-butyl N-[(1S)-2-[(1R,2S,5S)-2-[(...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](C1CCCCC1)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C2(C)C |r|
Show InChI InChI=1S/C29H46N4O6/c1-28(2,3)39-27(38)32-21(17-12-7-6-8-13-17)26(37)33-15-18-20(29(18,4)5)22(33)25(36)31-19(23(34)24(30)35)14-16-10-9-11-16/h16-22H,6-15H2,1-5H3,(H2,30,35)(H,31,36)(H,32,38)/t18-,19?,20-,21-,22-/m0/s1
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 15 -45.4n/an/an/an/an/a6.530



Schering-Plough Research Institute



Assay Description
Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...

J Med Chem 50: 2310-8 (2007)


Article DOI: 10.1021/jm060173k
BindingDB Entry DOI: 10.7270/Q27D2SDK
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Genome polyprotein


(Hepatitis C virus (HCV genotype 1a, isolate H))		BDBM17886
PNG
(3-{[(1S,5R)-3-{2-[(tert-butylcarbamoyl)amino]-3,3-...)
Show SMILES CC(C)(C)NC(=O)NC(C(=O)N1C[C@H]2[C@@H](C1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C2(Cl)Cl)C(C)(C)C |r|
Show InChI InChI=1S/C25H39Cl2N5O5/c1-23(2,3)18(30-22(37)31-24(4,5)6)21(36)32-11-13-15(25(13,26)27)16(32)20(35)29-14(17(33)19(28)34)10-12-8-7-9-12/h12-16,18H,7-11H2,1-6H3,(H2,28,34)(H,29,35)(H2,30,31,37)/t13-,14?,15-,16?,18?/m0/s1
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 19n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute



Assay Description
Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...

J Med Chem 50: 2310-8 (2007)


Article DOI: 10.1021/jm060173k
BindingDB Entry DOI: 10.7270/Q27D2SDK
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV genotype 1a, isolate H))		BDBM17898
PNG
(Ketoamide inhibitor, 35 | N-{1-[(1R,5S)-2-[(1-carb...)
Show SMILES CC(C)C(NC(C)=O)C(=O)NC(C(=O)N1C[C@H]2[C@@H](C1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C |r|
Show InChI InChI=1S/C29H47N5O6/c1-14(2)20(31-15(3)35)25(38)33-23(28(4,5)6)27(40)34-13-17-19(29(17,7)8)21(34)26(39)32-18(22(36)24(30)37)12-16-10-9-11-16/h14,16-21,23H,9-13H2,1-8H3,(H2,30,37)(H,31,35)(H,32,39)(H,33,38)/t17-,18?,19-,20?,21?,23?/m0/s1
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 38n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute



Assay Description
Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...

J Med Chem 50: 2310-8 (2007)


Article DOI: 10.1021/jm060173k
BindingDB Entry DOI: 10.7270/Q27D2SDK
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV genotype 1a, isolate H))		BDBM17884
PNG
(3-{[(1R,5S)-3-{2-[(tert-butylcarbamoyl)amino]-3,3-...)
Show SMILES CC(C)(C)NC(=O)NC(C(=O)N1C[C@H]2[C@@H](C1C(=O)NC(CC1CC1(F)F)C(=O)C(N)=O)C2(C)C)C(C)(C)C |r|
Show InChI InChI=1S/C26H41F2N5O5/c1-23(2,3)18(31-22(38)32-24(4,5)6)21(37)33-11-13-15(25(13,7)8)16(33)20(36)30-14(17(34)19(29)35)9-12-10-26(12,27)28/h12-16,18H,9-11H2,1-8H3,(H2,29,35)(H,30,36)(H2,31,32,38)/t12?,13-,14?,15-,16?,18?/m0/s1
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 50n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute



Assay Description
Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...

J Med Chem 50: 2310-8 (2007)


Article DOI: 10.1021/jm060173k
BindingDB Entry DOI: 10.7270/Q27D2SDK
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV genotype 1a, isolate H))		BDBM17875
PNG
(3-{[(1R,5S)-3-{2-[(tert-butylcarbamoyl)amino]-2-cy...)
Show SMILES CCCC(NC(=O)C1[C@@H]2[C@H](CN1C(=O)C(NC(=O)NC(C)(C)C)C1CCCCC1)C2(C)C)C(=O)C(N)=O |r|
Show InChI InChI=1S/C27H45N5O5/c1-7-11-17(21(33)22(28)34)29-23(35)20-18-16(27(18,5)6)14-32(20)24(36)19(15-12-9-8-10-13-15)30-25(37)31-26(2,3)4/h15-20H,7-14H2,1-6H3,(H2,28,34)(H,29,35)(H2,30,31,37)/t16-,17?,18-,19?,20?/m0/s1
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 54 -42.2n/an/an/an/an/a6.530



Schering-Plough Research Institute



Assay Description
Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...

J Med Chem 50: 2310-8 (2007)


Article DOI: 10.1021/jm060173k
BindingDB Entry DOI: 10.7270/Q27D2SDK
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV genotype 1a, isolate H))		BDBM12297
PNG
(1,1-Dimethylethyl-[1(S)-[[(1R,5S)-2(S)-[[[3-amino-...)
Show SMILES CC(C)(C)OC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1CC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C |r|
Show InChI InChI=1S/C26H42N4O6/c1-24(2,3)19(29-23(35)36-25(4,5)6)22(34)30-12-14-16(26(14,7)8)17(30)21(33)28-15(11-13-9-10-13)18(31)20(27)32/h13-17,19H,9-12H2,1-8H3,(H2,27,32)(H,28,33)(H,29,35)/t14-,15?,16-,17-,19+/m0/s1
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 57 -42.0n/an/an/an/an/a6.530



Schering-Plough Research Institute



Assay Description
Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...

J Med Chem 50: 2310-8 (2007)


Article DOI: 10.1021/jm060173k
BindingDB Entry DOI: 10.7270/Q27D2SDK
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Genome polyprotein


(Hepatitis C virus (HCV genotype 1a, isolate H))		BDBM17896
PNG
(Ketoamide inhibitor, 33 | propan-2-yl N-{2-[(1R,5S...)
Show SMILES CC(C)OC(=O)NC(C1CCCCC1)C(=O)N1C[C@H]2[C@@H](C1C(=O)NC(CC1CC1)C(=O)C(N)=O)C2(C)C |r|
Show InChI InChI=1S/C27H42N4O6/c1-14(2)37-26(36)30-20(16-8-6-5-7-9-16)25(35)31-13-17-19(27(17,3)4)21(31)24(34)29-18(12-15-10-11-15)22(32)23(28)33/h14-21H,5-13H2,1-4H3,(H2,28,33)(H,29,34)(H,30,36)/t17-,18?,19-,20?,21?/m0/s1
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 60n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute



Assay Description
Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...

J Med Chem 50: 2310-8 (2007)


Article DOI: 10.1021/jm060173k
BindingDB Entry DOI: 10.7270/Q27D2SDK
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV genotype 1a, isolate H))		BDBM17897
PNG
(Ketoamide inhibitor, 34 | N-{2-[(1R,5S)-2-[(1-carb...)
Show SMILES CC(C)C(NC(C)=O)C(=O)NC(C1CCCCC1)C(=O)N1C[C@H]2[C@@H](C1C(=O)NC(CC1CC1)C(=O)C(N)=O)C2(C)C |r|
Show InChI InChI=1S/C30H47N5O6/c1-15(2)22(32-16(3)36)27(39)34-23(18-9-7-6-8-10-18)29(41)35-14-19-21(30(19,4)5)24(35)28(40)33-20(13-17-11-12-17)25(37)26(31)38/h15,17-24H,6-14H2,1-5H3,(H2,31,38)(H,32,36)(H,33,40)(H,34,39)/t19-,20?,21-,22?,23?,24?/m0/s1
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 68n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute



Assay Description
Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...

J Med Chem 50: 2310-8 (2007)


Article DOI: 10.1021/jm060173k
BindingDB Entry DOI: 10.7270/Q27D2SDK
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))		BDBM50444921
PNG
(CHEMBL3099750)
Show SMILES CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1cc(C(O)=O)c2cc(\C=C\c3ccc(Cl)cc3)ccc2n1 |r|
Show InChI InChI=1S/C29H24ClN3O5/c1-31-27(35)25(15-19-6-11-21(34)12-7-19)33-28(36)26-16-23(29(37)38)22-14-18(8-13-24(22)32-26)3-2-17-4-9-20(30)10-5-17/h2-14,16,25,34H,15H2,1H3,(H,31,35)(H,33,36)(H,37,38)/b3-2+/t25-/m0/s1
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 100n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of B-Alexa-Fluor647 from CDK2 (unknown origin) by fluorescence polarization assay

Bioorg Med Chem Lett 24: 199-203 (2013)


Article DOI: 10.1016/j.bmcl.2013.11.041
BindingDB Entry DOI: 10.7270/Q2SN0BF8
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))		BDBM50444918
PNG
(CHEMBL3099753)
Show SMILES COC[C@H](Cc1ccc(O)cc1)NC(=O)c1cc(C(O)=O)c2cc(\C=C\c3ccc(Cl)cc3)ccc2n1 |r|
Show InChI InChI=1S/C29H25ClN2O5/c1-37-17-22(14-19-6-11-23(33)12-7-19)31-28(34)27-16-25(29(35)36)24-15-20(8-13-26(24)32-27)3-2-18-4-9-21(30)10-5-18/h2-13,15-16,22,33H,14,17H2,1H3,(H,31,34)(H,35,36)/b3-2+/t22-/m0/s1
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<100n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of B-Alexa-Fluor647 from CDK2 (unknown origin) by fluorescence polarization assay

Bioorg Med Chem Lett 24: 199-203 (2013)


Article DOI: 10.1016/j.bmcl.2013.11.041
BindingDB Entry DOI: 10.7270/Q2SN0BF8
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))		BDBM50444919
PNG
(CHEMBL3099752)
Show SMILES COC[C@H](Cc1ccc(O)cc1)NC(=O)c1cc(C(O)=O)c2cc(ccc2n1)-c1cccc(c1)C(F)(F)F |r|
Show InChI InChI=1S/C28H23F3N2O5/c1-38-15-20(11-16-5-8-21(34)9-6-16)32-26(35)25-14-23(27(36)37)22-13-18(7-10-24(22)33-25)17-3-2-4-19(12-17)28(29,30)31/h2-10,12-14,20,34H,11,15H2,1H3,(H,32,35)(H,36,37)/t20-/m0/s1
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 100n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of B-Alexa-Fluor647 from CDK2 (unknown origin) by fluorescence polarization assay

Bioorg Med Chem Lett 24: 199-203 (2013)


Article DOI: 10.1016/j.bmcl.2013.11.041
BindingDB Entry DOI: 10.7270/Q2SN0BF8
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))		BDBM50444935
PNG
(CHEMBL3099761)
Show SMILES COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1cc(C(O)=O)c2cc(ccc2n1)-c1cccc(c1)C(F)(F)F |r|
Show InChI InChI=1S/C28H21F3N2O6/c1-39-27(38)24(11-15-5-8-19(34)9-6-15)33-25(35)23-14-21(26(36)37)20-13-17(7-10-22(20)32-23)16-3-2-4-18(12-16)28(29,30)31/h2-10,12-14,24,34H,11H2,1H3,(H,33,35)(H,36,37)/t24-/m0/s1
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<100n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of B-Alexa-Fluor647 from CDK2 (unknown origin) by fluorescence polarization assay

Bioorg Med Chem Lett 24: 199-203 (2013)


Article DOI: 10.1016/j.bmcl.2013.11.041
BindingDB Entry DOI: 10.7270/Q2SN0BF8
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))		BDBM50444934
PNG
(CHEMBL3099762)
Show SMILES COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1cc(C(O)=O)c2cc(CCc3ccc(Cl)cc3)ccc2n1 |r|
Show InChI InChI=1S/C29H25ClN2O6/c1-38-29(37)26(15-19-6-11-21(33)12-7-19)32-27(34)25-16-23(28(35)36)22-14-18(8-13-24(22)31-25)3-2-17-4-9-20(30)10-5-17/h4-14,16,26,33H,2-3,15H2,1H3,(H,32,34)(H,35,36)/t26-/m0/s1
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<100n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of B-Alexa-Fluor647 from CDK2 (unknown origin) by fluorescence polarization assay

Bioorg Med Chem Lett 24: 199-203 (2013)


Article DOI: 10.1016/j.bmcl.2013.11.041
BindingDB Entry DOI: 10.7270/Q2SN0BF8
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))		BDBM50444932
PNG
(CHEMBL3099764)
Show SMILES CCCCCCc1ccc2nc(cc(C(O)=O)c2c1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)OC |r|
Show InChI InChI=1S/C27H30N2O6/c1-3-4-5-6-7-17-10-13-22-20(14-17)21(26(32)33)16-23(28-22)25(31)29-24(27(34)35-2)15-18-8-11-19(30)12-9-18/h8-14,16,24,30H,3-7,15H2,1-2H3,(H,29,31)(H,32,33)/t24-/m0/s1
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<100n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of B-Alexa-Fluor647 from CDK2 (unknown origin) by fluorescence polarization assay

Bioorg Med Chem Lett 24: 199-203 (2013)


Article DOI: 10.1016/j.bmcl.2013.11.041
BindingDB Entry DOI: 10.7270/Q2SN0BF8
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))		BDBM50444933
PNG
(CHEMBL3099763)
Show SMILES COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1cc(C(O)=O)c2cc(\C=C\c3ccc(Cl)cc3)ccc2n1 |r|
Show InChI InChI=1S/C29H23ClN2O6/c1-38-29(37)26(15-19-6-11-21(33)12-7-19)32-27(34)25-16-23(28(35)36)22-14-18(8-13-24(22)31-25)3-2-17-4-9-20(30)10-5-17/h2-14,16,26,33H,15H2,1H3,(H,32,34)(H,35,36)/b3-2+/t26-/m0/s1
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<100n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of B-Alexa-Fluor647 from CDK2 (unknown origin) by fluorescence polarization assay

Bioorg Med Chem Lett 24: 199-203 (2013)


Article DOI: 10.1016/j.bmcl.2013.11.041
BindingDB Entry DOI: 10.7270/Q2SN0BF8
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV genotype 1a, isolate H))		BDBM17893
PNG
(3-{[(1R,5S)-3-{2-[(tert-butylcarbamoyl)amino]-3-me...)
Show SMILES CC(C)C(NC(=O)NC(C)(C)C)C(=O)N1C[C@H]2[C@@H](C1C(=O)NC(CC1CC1)C(=O)C(N)=O)C2(C)C |r|
Show InChI InChI=1S/C25H41N5O5/c1-12(2)17(28-23(35)29-24(3,4)5)22(34)30-11-14-16(25(14,6)7)18(30)21(33)27-15(10-13-8-9-13)19(31)20(26)32/h12-18H,8-11H2,1-7H3,(H2,26,32)(H,27,33)(H2,28,29,35)/t14-,15?,16-,17?,18?/m0/s1
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 100n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute



Assay Description
Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...

J Med Chem 50: 2310-8 (2007)


Article DOI: 10.1021/jm060173k
BindingDB Entry DOI: 10.7270/Q27D2SDK
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV genotype 1a, isolate H))		BDBM17882
PNG
(3-{[(1R,5S)-3-{2-[(tert-butylcarbamoyl)amino]-3,3-...)
Show SMILES CC(C)(C)NC(=O)NC(C(=O)N1C[C@H]2[C@@H](C1C(=O)NC(C1CCC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C |r|
Show InChI InChI=1S/C26H43N5O5/c1-24(2,3)19(29-23(36)30-25(4,5)6)22(35)31-12-14-15(26(14,7)8)17(31)21(34)28-16(13-10-9-11-13)18(32)20(27)33/h13-17,19H,9-12H2,1-8H3,(H2,27,33)(H,28,34)(H2,29,30,36)/t14-,15-,16?,17?,19?/m0/s1
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 100 -40.6n/an/an/an/an/a6.530



Schering-Plough Research Institute



Assay Description
Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...

J Med Chem 50: 2310-8 (2007)


Article DOI: 10.1021/jm060173k
BindingDB Entry DOI: 10.7270/Q27D2SDK
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV genotype 1a, isolate H))		BDBM17885
PNG
(3-{[(1R,5S)-3-{2-[(tert-butylcarbamoyl)amino]-3,3-...)
Show SMILES CC(C)(C)NC(=O)NC(C(=O)N1C[C@H]2[C@@H](C1C(=O)NC(CC1CC(F)(F)C1)C(=O)C(N)=O)C2(C)C)C(C)(C)C |r|
Show InChI InChI=1S/C27H43F2N5O5/c1-24(2,3)19(32-23(39)33-25(4,5)6)22(38)34-12-14-16(26(14,7)8)17(34)21(37)31-15(18(35)20(30)36)9-13-10-27(28,29)11-13/h13-17,19H,9-12H2,1-8H3,(H2,30,36)(H,31,37)(H2,32,33,39)/t14-,15?,16-,17?,19?/m0/s1
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 115n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute



Assay Description
Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...

J Med Chem 50: 2310-8 (2007)


Article DOI: 10.1021/jm060173k
BindingDB Entry DOI: 10.7270/Q27D2SDK
More data for this
Ligand-Target Pair
Genome polyprotein


(Human rhinovirus B)		BDBM50136003
PNG
((S)-4-((S)-2-Acetylamino-3-carboxy-propionylamino)...)
Show SMILES CC[C@@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(C)=O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CS)C(O)=O
Show InChI InChI=1S/C35H58N6O12S/c1-6-19(4)29(34(51)39-24(15-21-10-8-7-9-11-21)31(48)40-26(17-54)35(52)53)41-33(50)23(14-18(2)3)38-30(47)22(12-13-27(43)44)37-32(49)25(16-28(45)46)36-20(5)42/h18-19,21-26,29,54H,6-17H2,1-5H3,(H,36,42)(H,37,49)(H,38,47)(H,39,51)(H,40,48)(H,41,50)(H,43,44)(H,45,46)(H,52,53)/t19-,22-,23+,24+,25+,26+,29+/m1/s1
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 120n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding constant against hepatitis C virus (HCV) protease

J Med Chem 46: 5360-4 (2003)


Article DOI: 10.1021/jm030040o
BindingDB Entry DOI: 10.7270/Q20001J6
More data for this
Ligand-Target Pair
Genome polyprotein


(Human rhinovirus B)		BDBM50136004
PNG
((S)-2-[(S)-2-((R)-2-{(S)-2-[(R)-2-((S)-2-Acetylami...)
Show SMILES CCC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@H](C)CC)C(O)=O
Show InChI InChI=1S/C37H62N6O12/c1-7-12-25(37(54)55)40-33(50)27(18-23-13-10-9-11-14-23)42-36(53)31(21(5)8-2)43-35(52)26(17-20(3)4)41-32(49)24(15-16-29(45)46)39-34(51)28(19-30(47)48)38-22(6)44/h20-21,23-28,31H,7-19H2,1-6H3,(H,38,44)(H,39,51)(H,40,50)(H,41,49)(H,42,53)(H,43,52)(H,45,46)(H,47,48)(H,54,55)/t21-,24-,25+,26+,27+,28+,31+/m1/s1
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 130n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding constant against hepatitis C virus (HCV) protease

J Med Chem 46: 5360-4 (2003)


Article DOI: 10.1021/jm030040o
BindingDB Entry DOI: 10.7270/Q20001J6
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))		BDBM50444941
PNG
(CHEMBL3099755)
Show SMILES COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1cc(C(O)=O)c2cc(ccc2n1)-c1cccc(Cl)c1 |r|
Show InChI InChI=1S/C27H21ClN2O6/c1-36-27(35)24(11-15-5-8-19(31)9-6-15)30-25(32)23-14-21(26(33)34)20-13-17(7-10-22(20)29-23)16-3-2-4-18(28)12-16/h2-10,12-14,24,31H,11H2,1H3,(H,30,32)(H,33,34)/t24-/m0/s1
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 140n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of B-Alexa-Fluor647 from CDK2 (unknown origin) by fluorescence polarization assay

Bioorg Med Chem Lett 24: 199-203 (2013)


Article DOI: 10.1016/j.bmcl.2013.11.041
BindingDB Entry DOI: 10.7270/Q2SN0BF8
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV genotype 1a, isolate H))		BDBM17887
PNG
(3-{[(1S,5R)-3-{2-[(tert-butylcarbamoyl)amino]-3,3-...)
Show SMILES CC(C)(C)NC(=O)NC(C(=O)N1C[C@H]2[C@@H](C1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C2(F)F)C(C)(C)C |r|
Show InChI InChI=1S/C25H39F2N5O5/c1-23(2,3)18(30-22(37)31-24(4,5)6)21(36)32-11-13-15(25(13,26)27)16(32)20(35)29-14(17(33)19(28)34)10-12-8-7-9-12/h12-16,18H,7-11H2,1-6H3,(H2,28,34)(H,29,35)(H2,30,31,37)/t13-,14?,15-,16?,18?/m0/s1
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 140n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute



Assay Description
Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...

J Med Chem 50: 2310-8 (2007)


Article DOI: 10.1021/jm060173k
BindingDB Entry DOI: 10.7270/Q27D2SDK
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))		BDBM50444920
PNG
(CHEMBL3099751)
Show SMILES CN(C)C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1cc(C(O)=O)c2cc(\C=C\c3ccc(Cl)cc3)ccc2n1 |r|
Show InChI InChI=1S/C30H26ClN3O5/c1-34(2)29(37)27(16-20-7-12-22(35)13-8-20)33-28(36)26-17-24(30(38)39)23-15-19(9-14-25(23)32-26)4-3-18-5-10-21(31)11-6-18/h3-15,17,27,35H,16H2,1-2H3,(H,33,36)(H,38,39)/b4-3+/t27-/m0/s1
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 160n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of B-Alexa-Fluor647 from CDK2 (unknown origin) by fluorescence polarization assay

Bioorg Med Chem Lett 24: 199-203 (2013)


Article DOI: 10.1016/j.bmcl.2013.11.041
BindingDB Entry DOI: 10.7270/Q2SN0BF8
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))		BDBM50444938
PNG
(CHEMBL3099758)
Show SMILES COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1cc(C(O)=O)c2cc(ccc2n1)-c1cc(Cl)cc(Cl)c1 |r|
Show InChI InChI=1S/C27H20Cl2N2O6/c1-37-27(36)24(8-14-2-5-19(32)6-3-14)31-25(33)23-13-21(26(34)35)20-11-15(4-7-22(20)30-23)16-9-17(28)12-18(29)10-16/h2-7,9-13,24,32H,8H2,1H3,(H,31,33)(H,34,35)/t24-/m0/s1
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 200n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of B-Alexa-Fluor647 from CDK2 (unknown origin) by fluorescence polarization assay

Bioorg Med Chem Lett 24: 199-203 (2013)


Article DOI: 10.1016/j.bmcl.2013.11.041
BindingDB Entry DOI: 10.7270/Q2SN0BF8
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV genotype 1a, isolate H))		BDBM17876
PNG
(Ketoamide inhibitor, 5 | tert-butyl N-{1-[(1R,5S)-...)
Show SMILES CCCC(NC(=O)C1[C@@H]2[C@H](CN1C(=O)C(NC(=O)OC(C)(C)C)C(C)(C)C)C2(C)C)C(=O)C(N)=O |r|
Show InChI InChI=1S/C25H42N4O6/c1-10-11-14(17(30)19(26)31)27-20(32)16-15-13(25(15,8)9)12-29(16)21(33)18(23(2,3)4)28-22(34)35-24(5,6)7/h13-16,18H,10-12H2,1-9H3,(H2,26,31)(H,27,32)(H,28,34)/t13-,14?,15-,16?,18?/m0/s1
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 220 -38.6n/an/an/an/an/a6.530



Schering-Plough Research Institute



Assay Description
Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...

J Med Chem 50: 2310-8 (2007)


Article DOI: 10.1021/jm060173k
BindingDB Entry DOI: 10.7270/Q27D2SDK
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV genotype 1a, isolate H))		BDBM17895
PNG
(Ketoamide inhibitor, 32 | ethyl N-{2-[(1R,5S)-2-[(...)
Show SMILES CCOC(=O)NC(C1CCCCC1)C(=O)N1C[C@H]2[C@@H](C1C(=O)NC(CC1CC1)C(=O)C(N)=O)C2(C)C |r|
Show InChI InChI=1S/C26H40N4O6/c1-4-36-25(35)29-19(15-8-6-5-7-9-15)24(34)30-13-16-18(26(16,2)3)20(30)23(33)28-17(12-14-10-11-14)21(31)22(27)32/h14-20H,4-13H2,1-3H3,(H2,27,32)(H,28,33)(H,29,35)/t16-,17?,18-,19?,20?/m0/s1
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 230n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute



Assay Description
Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...

J Med Chem 50: 2310-8 (2007)


Article DOI: 10.1021/jm060173k
BindingDB Entry DOI: 10.7270/Q27D2SDK
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))		BDBM50444922
PNG
(CHEMBL3099749)
Show SMILES CCC[C@H](Cc1ccc(O)cc1)NC(=O)c1cc(C(O)=O)c2cc(ccc2n1)-c1cccc(c1)C(F)(F)F |r|
Show InChI InChI=1S/C29H25F3N2O4/c1-2-4-21(13-17-7-10-22(35)11-8-17)33-27(36)26-16-24(28(37)38)23-15-19(9-12-25(23)34-26)18-5-3-6-20(14-18)29(30,31)32/h3,5-12,14-16,21,35H,2,4,13H2,1H3,(H,33,36)(H,37,38)/t21-/m1/s1
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 300n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of B-Alexa-Fluor647 from CDK2 (unknown origin) by fluorescence polarization assay

Bioorg Med Chem Lett 24: 199-203 (2013)


Article DOI: 10.1016/j.bmcl.2013.11.041
BindingDB Entry DOI: 10.7270/Q2SN0BF8
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV genotype 1a, isolate H))		BDBM17877
PNG
(Ketoamide inhibitor, 6 | tert-butyl N-{1-[(1R,5S)-...)
Show SMILES CCCCC(NC(=O)C1[C@@H]2[C@H](CN1C(=O)C(NC(=O)OC(C)(C)C)C(C)(C)C)C2(C)C)C(=O)C(N)=O |r|
Show InChI InChI=1S/C26H44N4O6/c1-10-11-12-15(18(31)20(27)32)28-21(33)17-16-14(26(16,8)9)13-30(17)22(34)19(24(2,3)4)29-23(35)36-25(5,6)7/h14-17,19H,10-13H2,1-9H3,(H2,27,32)(H,28,33)(H,29,35)/t14-,15?,16-,17?,19?/m0/s1
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 360 -37.4n/an/an/an/an/a6.530



Schering-Plough Research Institute



Assay Description
Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...

J Med Chem 50: 2310-8 (2007)


Article DOI: 10.1021/jm060173k
BindingDB Entry DOI: 10.7270/Q27D2SDK
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV genotype 1a, isolate H))		BDBM17878
PNG
(Ketoamide inhibitor, 8 | tert-butyl N-{1-[(1R,5S)-...)
Show SMILES CC(C)CC(NC(=O)C1[C@@H]2[C@H](CN1C(=O)C(NC(=O)OC(C)(C)C)C(C)(C)C)C2(C)C)C(=O)C(N)=O |r|
Show InChI InChI=1S/C26H44N4O6/c1-13(2)11-15(18(31)20(27)32)28-21(33)17-16-14(26(16,9)10)12-30(17)22(34)19(24(3,4)5)29-23(35)36-25(6,7)8/h13-17,19H,11-12H2,1-10H3,(H2,27,32)(H,28,33)(H,29,35)/t14-,15?,16-,17?,19?/m0/s1
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 480 -36.7n/an/an/an/an/a6.530



Schering-Plough Research Institute



Assay Description
Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...

J Med Chem 50: 2310-8 (2007)


Article DOI: 10.1021/jm060173k
BindingDB Entry DOI: 10.7270/Q27D2SDK
More data for this
Ligand-Target Pair
Genome polyprotein


(Human rhinovirus B)		BDBM50136007
PNG
((S)-4-((S)-2-Acetylamino-3-carboxy-propionylamino)...)
Show SMILES CC[C@@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(C)=O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CSC)C(O)=O
Show InChI InChI=1S/C36H60N6O12S/c1-7-20(4)30(35(52)40-25(16-22-11-9-8-10-12-22)32(49)41-27(18-55-6)36(53)54)42-34(51)24(15-19(2)3)39-31(48)23(13-14-28(44)45)38-33(50)26(17-29(46)47)37-21(5)43/h19-20,22-27,30H,7-18H2,1-6H3,(H,37,43)(H,38,50)(H,39,48)(H,40,52)(H,41,49)(H,42,51)(H,44,45)(H,46,47)(H,53,54)/t20-,23-,24+,25+,26+,27+,30+/m1/s1
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 500n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding constant against hepatitis C virus (HCV) protease

J Med Chem 46: 5360-4 (2003)


Article DOI: 10.1021/jm030040o
BindingDB Entry DOI: 10.7270/Q20001J6
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV genotype 1a, isolate H))		BDBM17888
PNG
(3-{[(3aR,6aR)-5-{2-[(tert-butylcarbamoyl)amino]-3,...)
Show SMILES CC(C)(C)NC(=O)NC(C(=O)N1C[C@@H]2OC(C)(C)C[C@@H]2C1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C(C)(C)C |r|
Show InChI InChI=1S/C28H47N5O6/c1-26(2,3)21(31-25(38)32-27(4,5)6)24(37)33-14-18-16(13-28(7,8)39-18)19(33)23(36)30-17(20(34)22(29)35)12-15-10-9-11-15/h15-19,21H,9-14H2,1-8H3,(H2,29,35)(H,30,36)(H2,31,32,38)/t16-,17?,18-,19?,21?/m0/s1
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 500n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute



Assay Description
Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...

J Med Chem 50: 2310-8 (2007)


Article DOI: 10.1021/jm060173k
BindingDB Entry DOI: 10.7270/Q27D2SDK
More data for this
Ligand-Target Pair
Genome polyprotein


(Human rhinovirus B)		BDBM50136002
PNG
(2-[(S)-(S)-2-((R)-2-{(S)-2-[(R)-2-((S)-2-Acetylami...)
Show SMILES CC[C@@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(C)=O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC)C(O)=O
Show InChI InChI=1S/C36H60N6O12/c1-7-20(5)30(35(52)41-26(17-22-12-10-9-11-13-22)32(49)38-23(8-2)36(53)54)42-34(51)25(16-19(3)4)40-31(48)24(14-15-28(44)45)39-33(50)27(18-29(46)47)37-21(6)43/h19-20,22-27,30H,7-18H2,1-6H3,(H,37,43)(H,38,49)(H,39,50)(H,40,48)(H,41,52)(H,42,51)(H,44,45)(H,46,47)(H,53,54)/t20-,23+,24-,25+,26+,27+,30+/m1/s1
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 600n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding constant against hepatitis C virus (HCV) protease

J Med Chem 46: 5360-4 (2003)


Article DOI: 10.1021/jm030040o
BindingDB Entry DOI: 10.7270/Q20001J6
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))		BDBM50444940
PNG
(CHEMBL3099756)
Show SMILES COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1cc(C(O)=O)c2cc(ccc2n1)-c1ccccc1Cl |r|
Show InChI InChI=1S/C27H21ClN2O6/c1-36-27(35)24(12-15-6-9-17(31)10-7-15)30-25(32)23-14-20(26(33)34)19-13-16(8-11-22(19)29-23)18-4-2-3-5-21(18)28/h2-11,13-14,24,31H,12H2,1H3,(H,30,32)(H,33,34)/t24-/m0/s1
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 700n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of B-Alexa-Fluor647 from CDK2 (unknown origin) by fluorescence polarization assay

Bioorg Med Chem Lett 24: 199-203 (2013)


Article DOI: 10.1016/j.bmcl.2013.11.041
BindingDB Entry DOI: 10.7270/Q2SN0BF8
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV genotype 1a, isolate H))		BDBM17894
PNG
(Ketoamide inhibitor, 31 | methyl N-{2-[(1R,5S)-2-[...)
Show SMILES COC(=O)NC(C1CCCCC1)C(=O)N1C[C@H]2[C@@H](C1C(=O)NC(CC1CC1)C(=O)C(N)=O)C2(C)C |r|
Show InChI InChI=1S/C25H38N4O6/c1-25(2)15-12-29(23(33)18(28-24(34)35-3)14-7-5-4-6-8-14)19(17(15)25)22(32)27-16(11-13-9-10-13)20(30)21(26)31/h13-19H,4-12H2,1-3H3,(H2,26,31)(H,27,32)(H,28,34)/t15-,16?,17-,18?,19?/m0/s1
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 800n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute



Assay Description
Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...

J Med Chem 50: 2310-8 (2007)


Article DOI: 10.1021/jm060173k
BindingDB Entry DOI: 10.7270/Q27D2SDK
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))		BDBM50444939
PNG
(CHEMBL3099757)
Show SMILES COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1cc(C(O)=O)c2cc(ccc2n1)-c1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C27H21ClN2O6/c1-36-27(35)24(12-15-2-9-19(31)10-3-15)30-25(32)23-14-21(26(33)34)20-13-17(6-11-22(20)29-23)16-4-7-18(28)8-5-16/h2-11,13-14,24,31H,12H2,1H3,(H,30,32)(H,33,34)/t24-/m0/s1
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 900n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of B-Alexa-Fluor647 from CDK2 (unknown origin) by fluorescence polarization assay

Bioorg Med Chem Lett 24: 199-203 (2013)


Article DOI: 10.1016/j.bmcl.2013.11.041
BindingDB Entry DOI: 10.7270/Q2SN0BF8
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))		BDBM50444942
PNG
(CHEMBL3099754)
Show SMILES COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1cc(C(O)=O)c2cc(ccc2n1)-c1cccs1 |r|
Show InChI InChI=1S/C25H20N2O6S/c1-33-25(32)21(11-14-4-7-16(28)8-5-14)27-23(29)20-13-18(24(30)31)17-12-15(6-9-19(17)26-20)22-3-2-10-34-22/h2-10,12-13,21,28H,11H2,1H3,(H,27,29)(H,30,31)/t21-/m0/s1
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 900n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of B-Alexa-Fluor647 from CDK2 (unknown origin) by fluorescence polarization assay

Bioorg Med Chem Lett 24: 199-203 (2013)


Article DOI: 10.1016/j.bmcl.2013.11.041
BindingDB Entry DOI: 10.7270/Q2SN0BF8
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV genotype 1a, isolate H))		BDBM17890
PNG
(3-{[(1R,5R)-3-{2-[(tert-butylcarbamoyl)amino]-3,3-...)
Show SMILES CC(C)(C)NC(=O)NC(C(=O)N1C[C@@H]2OC(C)(C)[C@@H]2C1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C(C)(C)C |r|
Show InChI InChI=1S/C27H45N5O6/c1-25(2,3)20(30-24(37)31-26(4,5)6)23(36)32-13-16-17(27(7,8)38-16)18(32)22(35)29-15(19(33)21(28)34)12-14-10-9-11-14/h14-18,20H,9-13H2,1-8H3,(H2,28,34)(H,29,35)(H2,30,31,37)/t15?,16-,17-,18?,20?/m0/s1
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 960n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute



Assay Description
Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...

J Med Chem 50: 2310-8 (2007)


Article DOI: 10.1021/jm060173k
BindingDB Entry DOI: 10.7270/Q27D2SDK
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV genotype 1a, isolate H))		BDBM17891
PNG
(2-{2-[(tert-butylcarbamoyl)amino]-3,3-dimethylbuta...)
Show SMILES CC(C)CC(NC(=O)C(NC(=O)NC(C)(C)C)C(C)(C)C)C(=O)NC(CC1CCC1)C(=O)C(N)=O
Show InChI InChI=1S/C25H45N5O5/c1-14(2)12-17(21(33)27-16(18(31)20(26)32)13-15-10-9-11-15)28-22(34)19(24(3,4)5)29-23(35)30-25(6,7)8/h14-17,19H,9-13H2,1-8H3,(H2,26,32)(H,27,33)(H,28,34)(H2,29,30,35)
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 1.00E+3n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute



Assay Description
Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...

J Med Chem 50: 2310-8 (2007)


Article DOI: 10.1021/jm060173k
BindingDB Entry DOI: 10.7270/Q27D2SDK
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV genotype 1a, isolate H))		BDBM17874
PNG
(Ketoamide inhibitor, 36 | SCH 571696 | tert-butyl ...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](C1CCCCC1)C(=O)N1C[C@@H]2OC(C)(C)[C@@H]2[C@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O |r|
Show InChI InChI=1S/C29H46N4O7/c1-28(2,3)40-27(38)32-21(17-12-7-6-8-13-17)26(37)33-15-19-20(29(4,5)39-19)22(33)25(36)31-18(23(34)24(30)35)14-16-10-9-11-16/h16-22H,6-15H2,1-5H3,(H2,30,35)(H,31,36)(H,32,38)/t18?,19-,20-,21-,22-/m0/s1
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 1.40E+3 -34.0n/an/an/an/an/a6.530



Schering-Plough Research Institute



Assay Description
Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...

J Med Chem 50: 2310-8 (2007)


Article DOI: 10.1021/jm060173k
BindingDB Entry DOI: 10.7270/Q27D2SDK
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Genome polyprotein


(Hepatitis C virus (HCV genotype 1a, isolate H))		BDBM17881
PNG
(3-{[(1R,5S)-3-{2-[(tert-butylcarbamoyl)amino]-3,3-...)
Show SMILES CC(C)(C)NC(=O)NC(C(=O)N1C[C@H]2[C@@H](C1C(=O)NC(C1CC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C |r|
Show InChI InChI=1S/C25H41N5O5/c1-23(2,3)18(28-22(35)29-24(4,5)6)21(34)30-11-13-14(25(13,7)8)16(30)20(33)27-15(12-9-10-12)17(31)19(26)32/h12-16,18H,9-11H2,1-8H3,(H2,26,32)(H,27,33)(H2,28,29,35)/t13-,14-,15?,16?,18?/m0/s1
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 1.60E+3 -33.6n/an/an/an/an/a6.530



Schering-Plough Research Institute



Assay Description
Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...

J Med Chem 50: 2310-8 (2007)


Article DOI: 10.1021/jm060173k
BindingDB Entry DOI: 10.7270/Q27D2SDK
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV genotype 1a, isolate H))		BDBM17883
PNG
(3-{[(1R,5S)-3-{2-[(tert-butylcarbamoyl)amino]-3,3-...)
Show SMILES CC(C)(C)NC(=O)NC(C(=O)N1C[C@H]2[C@@H](C1C(=O)NC(C1CCCC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C |r|
Show InChI InChI=1S/C27H45N5O5/c1-25(2,3)20(30-24(37)31-26(4,5)6)23(36)32-13-15-16(27(15,7)8)18(32)22(35)29-17(19(33)21(28)34)14-11-9-10-12-14/h14-18,20H,9-13H2,1-8H3,(H2,28,34)(H,29,35)(H2,30,31,37)/t15-,16-,17?,18?,20?/m0/s1
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 1.80E+3 -33.3n/an/an/an/an/a6.530



Schering-Plough Research Institute



Assay Description
Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...

J Med Chem 50: 2310-8 (2007)


Article DOI: 10.1021/jm060173k
BindingDB Entry DOI: 10.7270/Q27D2SDK
More data for this
Ligand-Target Pair
Genome polyprotein


(Human rhinovirus B)		BDBM50136001
PNG
(2-[(S)-(S)-2-((R)-2-{(S)-2-[(R)-2-((S)-2-Acetylami...)
Show SMILES CCCC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@H](C)CC)C(O)=O
Show InChI InChI=1S/C38H64N6O12/c1-7-9-15-26(38(55)56)41-34(51)28(19-24-13-11-10-12-14-24)43-37(54)32(22(5)8-2)44-36(53)27(18-21(3)4)42-33(50)25(16-17-30(46)47)40-35(52)29(20-31(48)49)39-23(6)45/h21-22,24-29,32H,7-20H2,1-6H3,(H,39,45)(H,40,52)(H,41,51)(H,42,50)(H,43,54)(H,44,53)(H,46,47)(H,48,49)(H,55,56)/t22-,25-,26+,27+,28+,29+,32+/m1/s1
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 2.00E+3n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding constant against hepatitis C virus (HCV) protease

J Med Chem 46: 5360-4 (2003)


Article DOI: 10.1021/jm030040o
BindingDB Entry DOI: 10.7270/Q20001J6
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))		BDBM50444928
PNG
(CHEMBL3099743)
Show SMILES COC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)c1cc(C(O)=O)c2cc(ccc2n1)-c1cccc(c1)C(F)(F)F |r|
Show InChI InChI=1S/C28H20F4N2O5/c1-39-27(38)24(11-15-5-8-19(29)9-6-15)34-25(35)23-14-21(26(36)37)20-13-17(7-10-22(20)33-23)16-3-2-4-18(12-16)28(30,31)32/h2-10,12-14,24H,11H2,1H3,(H,34,35)(H,36,37)/t24-/m0/s1
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 2.50E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of B-Alexa-Fluor647 from CDK2 (unknown origin) by fluorescence polarization assay

Bioorg Med Chem Lett 24: 199-203 (2013)


Article DOI: 10.1016/j.bmcl.2013.11.041
BindingDB Entry DOI: 10.7270/Q2SN0BF8
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))		BDBM50444923
PNG
(CHEMBL3099748)
Show SMILES C[C@H](Cc1ccc(O)cc1)NC(=O)c1cc(C(O)=O)c2cc(ccc2n1)-c1cccc(c1)C(F)(F)F |r|
Show InChI InChI=1S/C27H21F3N2O4/c1-15(11-16-5-8-20(33)9-6-16)31-25(34)24-14-22(26(35)36)21-13-18(7-10-23(21)32-24)17-3-2-4-19(12-17)27(28,29)30/h2-10,12-15,33H,11H2,1H3,(H,31,34)(H,35,36)/t15-/m1/s1
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 2.50E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of B-Alexa-Fluor647 from CDK2 (unknown origin) by fluorescence polarization assay

Bioorg Med Chem Lett 24: 199-203 (2013)


Article DOI: 10.1016/j.bmcl.2013.11.041
BindingDB Entry DOI: 10.7270/Q2SN0BF8
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))		BDBM50444936
PNG
(CHEMBL3099760)
Show SMILES COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1cc(C(O)=O)c2cc(ccc2n1)N1CCOCC1 |r|
Show InChI InChI=1S/C25H25N3O7/c1-34-25(33)22(12-15-2-5-17(29)6-3-15)27-23(30)21-14-19(24(31)32)18-13-16(4-7-20(18)26-21)28-8-10-35-11-9-28/h2-7,13-14,22,29H,8-12H2,1H3,(H,27,30)(H,31,32)/t22-/m0/s1
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 2.80E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of B-Alexa-Fluor647 from CDK2 (unknown origin) by fluorescence polarization assay

Bioorg Med Chem Lett 24: 199-203 (2013)


Article DOI: 10.1016/j.bmcl.2013.11.041
BindingDB Entry DOI: 10.7270/Q2SN0BF8
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV genotype 1a, isolate H))		BDBM17879
PNG
(Ketoamide inhibitor, 9 | tert-butyl N-{1-[(1R,5S)-...)
Show SMILES CC(C)(C)CC(NC(=O)C1[C@@H]2[C@H](CN1C(=O)C(NC(=O)OC(C)(C)C)C(C)(C)C)C2(C)C)C(=O)C(N)=O |r|
Show InChI InChI=1S/C27H46N4O6/c1-24(2,3)12-15(18(32)20(28)33)29-21(34)17-16-14(27(16,10)11)13-31(17)22(35)19(25(4,5)6)30-23(36)37-26(7,8)9/h14-17,19H,12-13H2,1-11H3,(H2,28,33)(H,29,34)(H,30,36)/t14-,15?,16-,17?,19?/m0/s1
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>3.30E+3>-31.8n/an/an/an/an/a6.530



Schering-Plough Research Institute



Assay Description
Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...

J Med Chem 50: 2310-8 (2007)


Article DOI: 10.1021/jm060173k
BindingDB Entry DOI: 10.7270/Q27D2SDK
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV genotype 1a, isolate H))		BDBM17873
PNG
((2S)-2-(2-{3-[(2S)-4-methyl-2-[(4E)-7-methyl-2-(pr...)
Show SMILES CCCC(NC(=O)[C@H](CC(C)C)NC(=O)C(C\C=C\CC(C)C)C(C)C)C(=O)C(=O)NCC(=O)N[C@H](C(O)=O)c1ccccc1 |r|
Show InChI InChI=1S/C34H52N4O7/c1-8-14-26(30(40)33(43)35-20-28(39)38-29(34(44)45)24-16-10-9-11-17-24)36-32(42)27(19-22(4)5)37-31(41)25(23(6)7)18-13-12-15-21(2)3/h9-13,16-17,21-23,25-27,29H,8,14-15,18-20H2,1-7H3,(H,35,43)(H,36,42)(H,37,41)(H,38,39)(H,44,45)/b13-12+/t25?,26?,27-,29-/m0/s1
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 4.30E+3 -31.1n/an/an/an/an/a6.530



Schering-Plough Research Institute



Assay Description
Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...

J Med Chem 50: 2310-8 (2007)


Article DOI: 10.1021/jm060173k
BindingDB Entry DOI: 10.7270/Q27D2SDK
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Genome polyprotein


(Human rhinovirus B)		BDBM50136005
PNG
((S)-4-((S)-2-Acetylamino-3-carboxy-propionylamino)...)
Show SMILES CCSC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@H](C)CC)C(O)=O
Show InChI InChI=1S/C37H62N6O12S/c1-7-21(5)31(36(53)41-26(17-23-12-10-9-11-13-23)33(50)42-28(37(54)55)19-56-8-2)43-35(52)25(16-20(3)4)40-32(49)24(14-15-29(45)46)39-34(51)27(18-30(47)48)38-22(6)44/h20-21,23-28,31H,7-19H2,1-6H3,(H,38,44)(H,39,51)(H,40,49)(H,41,53)(H,42,50)(H,43,52)(H,45,46)(H,47,48)(H,54,55)/t21-,24-,25+,26+,27+,28+,31+/m1/s1
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
 5.00E+3n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding constant against hepatitis C virus (HCV) protease

J Med Chem 46: 5360-4 (2003)


Article DOI: 10.1021/jm030040o
BindingDB Entry DOI: 10.7270/Q20001J6
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV genotype 1a, isolate H))		BDBM17889
PNG
(3-[(1-{2-[(tert-butylcarbamoyl)amino]-3,3-dimethyl...)
Show SMILES CC(C)(C)NC(=O)NC(C(=O)N1CCCC1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C(C)(C)C
Show InChI InChI=1S/C24H41N5O5/c1-23(2,3)18(27-22(34)28-24(4,5)6)21(33)29-12-8-11-16(29)20(32)26-15(17(30)19(25)31)13-14-9-7-10-14/h14-16,18H,7-13H2,1-6H3,(H2,25,31)(H,26,32)(H2,27,28,34)
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Patents

Similars
Article
PubMed
 5.00E+3n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute



Assay Description
Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...

J Med Chem 50: 2310-8 (2007)


Article DOI: 10.1021/jm060173k
BindingDB Entry DOI: 10.7270/Q27D2SDK
More data for this
Ligand-Target Pair
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