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Compile Data Set for Download or QSAR

Found 282 hits with Last Name = 'windsor' and Initial = 'wt'   
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)
BDBM50111072
PNG
(Azapeptide | CHEMBL263608)
Show SMILES CCCN(NC(=O)[C@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)O)C(C)C)C(C)C)C(=O)Oc1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C44H64N10O19/c1-8-17-53(44(70)73-26-13-11-25(12-14-26)54(71)72)51-40(66)30-10-9-18-52(30)43(69)35(22(4)5)49-41(67)34(21(2)3)48-39(65)29(20-33(61)62)47-37(63)27(15-16-31(57)58)46-42(68)36(23(6)55)50-38(64)28(19-32(59)60)45-24(7)56/h11-14,21-23,27-30,34-36,55H,8-10,15-20H2,1-7H3,(H,45,56)(H,46,68)(H,47,63)(H,48,65)(H,49,67)(H,50,64)(H,51,66)(H,57,58)(H,59,60)(H,61,62)/t23-,27+,28+,29+,30-,34+,35+,36+/m1/s1
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0.5n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Compound was evaluated for its binding affinity against NS3 protease


Bioorg Med Chem Lett 12: 1005-8 (2002)


BindingDB Entry DOI: 10.7270/Q2NS0T62
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
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))
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
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
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50111054
PNG
(Azapeptide | CHEMBL216755)
Show SMILES CCCN(NC(=O)[C@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)O)C(C)C)C(C)C)C(=O)OC(Cl)C(Cl)(Cl)Cl
Show InChI InChI=1S/C40H61Cl4N9O17/c1-8-13-53(39(69)70-38(41)40(42,43)44)51-34(65)24-10-9-14-52(24)37(68)29(18(4)5)49-35(66)28(17(2)3)48-33(64)23(16-27(60)61)47-31(62)21(11-12-25(56)57)46-36(67)30(19(6)54)50-32(63)22(15-26(58)59)45-20(7)55/h17-19,21-24,28-30,38,54H,8-16H2,1-7H3,(H,45,55)(H,46,67)(H,47,62)(H,48,64)(H,49,66)(H,50,63)(H,51,65)(H,56,57)(H,58,59)(H,60,61)/t19-,21+,22+,23+,24-,28+,29+,30+,38?/m1/s1
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200n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity against Hepatitis C virus NS3 protease


Bioorg Med Chem Lett 12: 1005-8 (2002)


BindingDB Entry DOI: 10.7270/Q2NS0T62
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
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
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
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
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50111042
PNG
(Azapeptide | CHEMBL414008)
Show SMILES CCN(NC(=O)[C@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)O)C(C)C)C(C)C)C(=O)OC(Cl)C(Cl)(Cl)Cl
Show InChI InChI=1S/C39H59Cl4N9O17/c1-8-52(38(68)69-37(40)39(41,42)43)50-33(64)23-10-9-13-51(23)36(67)28(17(4)5)48-34(65)27(16(2)3)47-32(63)22(15-26(59)60)46-30(61)20(11-12-24(55)56)45-35(66)29(18(6)53)49-31(62)21(14-25(57)58)44-19(7)54/h16-18,20-23,27-29,37,53H,8-15H2,1-7H3,(H,44,54)(H,45,66)(H,46,61)(H,47,63)(H,48,65)(H,49,62)(H,50,64)(H,55,56)(H,57,58)(H,59,60)/t18-,20+,21+,22+,23-,27+,28+,29+,37?/m1/s1
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900n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity against Hepatitis C virus NS3 protease


Bioorg Med Chem Lett 12: 1005-8 (2002)


BindingDB Entry DOI: 10.7270/Q2NS0T62
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50111072
PNG
(Azapeptide | CHEMBL263608)
Show SMILES CCCN(NC(=O)[C@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)O)C(C)C)C(C)C)C(=O)Oc1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C44H64N10O19/c1-8-17-53(44(70)73-26-13-11-25(12-14-26)54(71)72)51-40(66)30-10-9-18-52(30)43(69)35(22(4)5)49-41(67)34(21(2)3)48-39(65)29(20-33(61)62)47-37(63)27(15-16-31(57)58)46-42(68)36(23(6)55)50-38(64)28(19-32(59)60)45-24(7)56/h11-14,21-23,27-30,34-36,55H,8-10,15-20H2,1-7H3,(H,45,56)(H,46,68)(H,47,63)(H,48,65)(H,49,67)(H,50,64)(H,51,66)(H,57,58)(H,59,60)(H,61,62)/t23-,27+,28+,29+,30-,34+,35+,36+/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 affinity against Hepatitis C virus NS3 protease


Bioorg Med Chem Lett 12: 1005-8 (2002)


BindingDB Entry DOI: 10.7270/Q2NS0T62
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))
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))
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
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50111072
PNG
(Azapeptide | CHEMBL263608)
Show SMILES CCCN(NC(=O)[C@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)O)C(C)C)C(C)C)C(=O)Oc1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C44H64N10O19/c1-8-17-53(44(70)73-26-13-11-25(12-14-26)54(71)72)51-40(66)30-10-9-18-52(30)43(69)35(22(4)5)49-41(67)34(21(2)3)48-39(65)29(20-33(61)62)47-37(63)27(15-16-31(57)58)46-42(68)36(23(6)55)50-38(64)28(19-32(59)60)45-24(7)56/h11-14,21-23,27-30,34-36,55H,8-10,15-20H2,1-7H3,(H,45,56)(H,46,68)(H,47,63)(H,48,65)(H,49,67)(H,50,64)(H,51,66)(H,57,58)(H,59,60)(H,61,62)/t23-,27+,28+,29+,30-,34+,35+,36+/m1/s1
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3.00E+3n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL




Bioorg Med Chem Lett 12: 1005-8 (2002)


BindingDB Entry DOI: 10.7270/Q2NS0T62
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50111076
PNG
(Azapeptide | CHEMBL6873)
Show SMILES CCCN(NC(=O)[C@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(C)=O)C(C)C)C(C)C)C(=O)Oc1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C36H52N8O14/c1-7-16-43(36(55)58-23-12-10-22(11-13-23)44(56)57)41-33(52)26-9-8-17-42(26)35(54)30(20(4)5)40-34(53)29(19(2)3)39-32(51)25(18-28(48)49)38-31(50)24(37-21(6)45)14-15-27(46)47/h10-13,19-20,24-26,29-30H,7-9,14-18H2,1-6H3,(H,37,45)(H,38,50)(H,39,51)(H,40,53)(H,41,52)(H,46,47)(H,48,49)/t24-,25-,26+,29-,30-/m0/s1
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6.00E+3n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity against Hepatitis C virus NS3 protease


Bioorg Med Chem Lett 12: 1005-8 (2002)


BindingDB Entry DOI: 10.7270/Q2NS0T62
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50111053
PNG
(Azapeptide | CHEMBL6360)
Show SMILES CCCN(NC(=O)[C@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(C)=O)C(C)C)C(C)C)C(=O)Oc1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C31H45N7O11/c1-7-14-37(31(46)49-21-12-10-20(11-13-21)38(47)48)35-28(43)23-9-8-15-36(23)30(45)26(18(4)5)34-29(44)25(17(2)3)33-27(42)22(16-24(40)41)32-19(6)39/h10-13,17-18,22-23,25-26H,7-9,14-16H2,1-6H3,(H,32,39)(H,33,42)(H,34,44)(H,35,43)(H,40,41)/t22-,23+,25-,26-/m0/s1
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7.00E+3n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity against Hepatitis C virus NS3 protease


Bioorg Med Chem Lett 12: 1005-8 (2002)


BindingDB Entry DOI: 10.7270/Q2NS0T62
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50111074
PNG
(Azapeptide | CHEMBL262528)
Show SMILES CCCN(NC(=O)[C@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)O)C(C)C)C(C)C)C(=O)Oc1ccccc1
Show InChI InChI=1S/C44H65N9O17/c1-8-18-53(44(69)70-26-13-10-9-11-14-26)51-40(65)30-15-12-19-52(30)43(68)35(23(4)5)49-41(66)34(22(2)3)48-39(64)29(21-33(60)61)47-37(62)27(16-17-31(56)57)46-42(67)36(24(6)54)50-38(63)28(20-32(58)59)45-25(7)55/h9-11,13-14,22-24,27-30,34-36,54H,8,12,15-21H2,1-7H3,(H,45,55)(H,46,67)(H,47,62)(H,48,64)(H,49,66)(H,50,63)(H,51,65)(H,56,57)(H,58,59)(H,60,61)/t24-,27+,28+,29+,30-,34+,35+,36+/m1/s1
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8.00E+3n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity against Hepatitis C virus NS3 protease


Bioorg Med Chem Lett 12: 1005-8 (2002)


BindingDB Entry DOI: 10.7270/Q2NS0T62
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50111075
PNG
(Azapeptide | CHEMBL6738)
Show SMILES CCCN(NC(=O)[C@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](NC(C)=O)[C@@H](C)O)C(C)C)C(C)C)C(=O)Oc1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C40H59N9O16/c1-8-17-48(40(62)65-25-13-11-24(12-14-25)49(63)64)46-36(58)28-10-9-18-47(28)39(61)32(21(4)5)45-37(59)31(20(2)3)44-35(57)27(19-30(54)55)43-34(56)26(15-16-29(52)53)42-38(60)33(22(6)50)41-23(7)51/h11-14,20-22,26-28,31-33,50H,8-10,15-19H2,1-7H3,(H,41,51)(H,42,60)(H,43,56)(H,44,57)(H,45,59)(H,46,58)(H,52,53)(H,54,55)/t22-,26+,27+,28-,31+,32+,33+/m1/s1
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8.00E+3n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Michaelis-Menten constant was determined against Hepatitis C virus NS3 protease and represented as Km


Bioorg Med Chem Lett 12: 1005-8 (2002)


BindingDB Entry DOI: 10.7270/Q2NS0T62
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50111051
PNG
(Azapeptide | CHEMBL387089)
Show SMILES CCCN(NC(=O)[C@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)O)C(C)C)C(C)C)C(=O)Oc1ccccc1[N+]([O-])=O
Show InChI InChI=1S/C44H64N10O19/c1-8-17-53(44(70)73-30-14-10-9-12-28(30)54(71)72)51-40(66)29-13-11-18-52(29)43(69)35(22(4)5)49-41(67)34(21(2)3)48-39(65)27(20-33(61)62)47-37(63)25(15-16-31(57)58)46-42(68)36(23(6)55)50-38(64)26(19-32(59)60)45-24(7)56/h9-10,12,14,21-23,25-27,29,34-36,55H,8,11,13,15-20H2,1-7H3,(H,45,56)(H,46,68)(H,47,63)(H,48,65)(H,49,67)(H,50,64)(H,51,66)(H,57,58)(H,59,60)(H,61,62)/t23-,25+,26+,27+,29-,34+,35+,36+/m1/s1
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9.00E+3n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity against Hepatitis C virus NS3 protease


Bioorg Med Chem Lett 12: 1005-8 (2002)


BindingDB Entry DOI: 10.7270/Q2NS0T62
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM50444937
PNG
(CHEMBL3099759)
Show SMILES COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1cc(C(O)=O)c2cc(ccc2n1)-c1ccccc1 |r|
Show InChI InChI=1S/C27H22N2O6/c1-35-27(34)24(13-16-7-10-19(30)11-8-16)29-25(31)23-15-21(26(32)33)20-14-18(9-12-22(20)28-23)17-5-3-2-4-6-17/h2-12,14-15,24,30H,13H2,1H3,(H,29,31)(H,32,33)/t24-/m0/s1
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1.00E+4n/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
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50111044
PNG
(Ac-Asp-Thr-Glu-Asp-Val-Val-Pro-(AzaNva)-Ser-Met-Se...)
Show SMILES CCCN(NC(=O)[C@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)O)C(C)C)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCCCN)C(O)=O
Show InChI InChI=1S/C85H128N20O31S/c1-11-29-105(103-78(128)60-20-16-30-104(60)83(133)66(41(4)5)99-80(130)65(40(2)3)98-75(125)57(35-64(118)119)94-70(120)51(25-26-62(114)115)92-81(131)68(43(7)109)102-74(124)56(34-63(116)117)89-45(9)111)85(136)97-59(39-107)77(127)91-52(27-31-137-10)71(121)96-58(38-106)76(126)93-54(32-46-21-23-48(112)24-22-46)72(122)101-69(44(8)110)82(132)95-55(33-47-36-87-50-18-13-12-17-49(47)50)73(123)100-67(42(6)108)79(129)88-37-61(113)90-53(84(134)135)19-14-15-28-86/h12-13,17-18,21-24,36,40-44,51-60,65-69,87,106-110,112H,11,14-16,19-20,25-35,37-39,86H2,1-10H3,(H,88,129)(H,89,111)(H,90,113)(H,91,127)(H,92,131)(H,93,126)(H,94,120)(H,95,132)(H,96,121)(H,97,136)(H,98,125)(H,99,130)(H,100,123)(H,101,122)(H,102,124)(H,103,128)(H,114,115)(H,116,117)(H,118,119)(H,134,135)/t42-,43-,44-,51+,52+,53+,54+,55+,56+,57+,58+,59+,60-,65+,66+,67+,68+,69+/m1/s1
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1.00E+4n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity against Hepatitis C virus NS3 protease


Bioorg Med Chem Lett 12: 1005-8 (2002)


BindingDB Entry DOI: 10.7270/Q2NS0T62
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM50444924
PNG
(CHEMBL3099747)
Show SMILES OC(=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/C27H19F3N2O6/c28-27(29,30)17-3-1-2-15(11-17)16-6-9-21-19(12-16)20(25(35)36)13-22(31-21)24(34)32-23(26(37)38)10-14-4-7-18(33)8-5-14/h1-9,11-13,23,33H,10H2,(H,32,34)(H,35,36)(H,37,38)/t23-/m0/s1
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1.20E+4n/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
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50111065
PNG
(Azapeptide | CHEMBL6751)
Show SMILES CCCN(NC(=O)[C@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)O)C(C)C)C(C)C)C(=O)OCC(Cl)(Cl)Cl
Show InChI InChI=1S/C40H62Cl3N9O17/c1-8-13-52(39(68)69-17-40(41,42)43)50-35(64)25-10-9-14-51(25)38(67)30(19(4)5)48-36(65)29(18(2)3)47-34(63)24(16-28(59)60)46-32(61)22(11-12-26(55)56)45-37(66)31(20(6)53)49-33(62)23(15-27(57)58)44-21(7)54/h18-20,22-25,29-31,53H,8-17H2,1-7H3,(H,44,54)(H,45,66)(H,46,61)(H,47,63)(H,48,65)(H,49,62)(H,50,64)(H,55,56)(H,57,58)(H,59,60)/t20-,22+,23+,24+,25-,29+,30+,31+/m1/s1
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UniProtKB/TrEMBL

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1.40E+4n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity against Hepatitis C virus NS3 protease


Bioorg Med Chem Lett 12: 1005-8 (2002)


BindingDB Entry DOI: 10.7270/Q2NS0T62
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50111069
PNG
(Azapeptide | CHEMBL413262)
Show SMILES CCCN(NC(=O)[C@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)O)C(C)C)C(C)C)C(=O)Oc1ccc(Cl)cc1
Show InChI InChI=1S/C44H64ClN9O17/c1-8-17-54(44(70)71-26-13-11-25(45)12-14-26)52-40(66)30-10-9-18-53(30)43(69)35(22(4)5)50-41(67)34(21(2)3)49-39(65)29(20-33(61)62)48-37(63)27(15-16-31(57)58)47-42(68)36(23(6)55)51-38(64)28(19-32(59)60)46-24(7)56/h11-14,21-23,27-30,34-36,55H,8-10,15-20H2,1-7H3,(H,46,56)(H,47,68)(H,48,63)(H,49,65)(H,50,67)(H,51,64)(H,52,66)(H,57,58)(H,59,60)(H,61,62)/t23-,27+,28+,29+,30-,34+,35+,36+/m1/s1
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1.60E+4n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity against Hepatitis C virus NS3 protease


Bioorg Med Chem Lett 12: 1005-8 (2002)


BindingDB Entry DOI: 10.7270/Q2NS0T62
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50111067
PNG
(Asp-Thr-Glu-Asp-Val-Val-Pro-(AzaNva)-Ser-Met-Ser-T...)
Show SMILES CCCN(NC(=O)[C@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CC(O)=O)[C@@H](C)O)C(C)C)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCCCN)C(O)=O
Show InChI InChI=1S/C83H126N20O30S/c1-10-28-103(101-76(125)58-19-15-29-102(58)81(130)64(40(4)5)97-78(127)63(39(2)3)96-73(122)55(34-62(115)116)92-69(118)50(24-25-60(111)112)90-79(128)66(42(7)107)98-68(117)48(85)33-61(113)114)83(133)95-57(38-105)75(124)89-51(26-30-134-9)70(119)94-56(37-104)74(123)91-53(31-44-20-22-46(109)23-21-44)71(120)100-67(43(8)108)80(129)93-54(32-45-35-86-49-17-12-11-16-47(45)49)72(121)99-65(41(6)106)77(126)87-36-59(110)88-52(82(131)132)18-13-14-27-84/h11-12,16-17,20-23,35,39-43,48,50-58,63-67,86,104-109H,10,13-15,18-19,24-34,36-38,84-85H2,1-9H3,(H,87,126)(H,88,110)(H,89,124)(H,90,128)(H,91,123)(H,92,118)(H,93,129)(H,94,119)(H,95,133)(H,96,122)(H,97,127)(H,98,117)(H,99,121)(H,100,120)(H,101,125)(H,111,112)(H,113,114)(H,115,116)(H,131,132)/t41-,42-,43-,48+,50+,51+,52+,53+,54+,55+,56+,57+,58-,63+,64+,65+,66+,67+/m1/s1
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2.00E+4n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity against Hepatitis C virus NS3 protease


Bioorg Med Chem Lett 12: 1005-8 (2002)


BindingDB Entry DOI: 10.7270/Q2NS0T62
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50111071
PNG
(Ac-Glu-Asp-Val-Val-Pro-(AzaNva)-Ser-Met-Ser-Tyr-Th...)
Show SMILES CCCN(NC(=O)[C@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(C)=O)C(C)C)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCCCN)C(O)=O
Show InChI InChI=1S/C77H116N18O26S/c1-10-28-95(93-71(114)56-19-15-29-94(56)75(118)61(39(4)5)90-73(116)60(38(2)3)89-68(111)53(33-59(105)106)85-64(107)48(81-42(8)100)24-25-58(103)104)77(121)88-55(37-97)70(113)83-49(26-30-122-9)65(108)87-54(36-96)69(112)84-51(31-43-20-22-45(101)23-21-43)66(109)92-63(41(7)99)74(117)86-52(32-44-34-79-47-17-12-11-16-46(44)47)67(110)91-62(40(6)98)72(115)80-35-57(102)82-50(76(119)120)18-13-14-27-78/h11-12,16-17,20-23,34,38-41,48-56,60-63,79,96-99,101H,10,13-15,18-19,24-33,35-37,78H2,1-9H3,(H,80,115)(H,81,100)(H,82,102)(H,83,113)(H,84,112)(H,85,107)(H,86,117)(H,87,108)(H,88,121)(H,89,111)(H,90,116)(H,91,110)(H,92,109)(H,93,114)(H,103,104)(H,105,106)(H,119,120)/t40-,41-,48+,49+,50+,51+,52+,53+,54+,55+,56-,60+,61+,62+,63+/m1/s1
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2.00E+4n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity against Hepatitis C virus NS3 protease


Bioorg Med Chem Lett 12: 1005-8 (2002)


BindingDB Entry DOI: 10.7270/Q2NS0T62
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM50444931
PNG
(CHEMBL3099765)
Show SMILES COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1cc(CO)c2cc(ccc2n1)-c1cccc(c1)C(F)(F)F |r|
Show InChI InChI=1S/C28H23F3N2O5/c1-38-27(37)25(11-16-5-8-21(35)9-6-16)33-26(36)24-14-19(15-34)22-13-18(7-10-23(22)32-24)17-3-2-4-20(12-17)28(29,30)31/h2-10,12-14,25,34-35H,11,15H2,1H3,(H,33,36)/t25-/m0/s1
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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))
BDBM50444927
PNG
(CHEMBL3099744)
Show SMILES COC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)c1cc(C(O)=O)c2cc(ccc2n1)-c1cccc(c1)C(F)(F)F |r|
Show InChI InChI=1S/C29H23F3N2O6/c1-39-20-9-6-16(7-10-20)12-25(28(38)40-2)34-26(35)24-15-22(27(36)37)21-14-18(8-11-23(21)33-24)17-4-3-5-19(13-17)29(30,31)32/h3-11,13-15,25H,12H2,1-2H3,(H,34,35)(H,36,37)/t25-/m0/s1
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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))
BDBM50444929
PNG
(CHEMBL3099742)
Show SMILES COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1cc(C(=O)NS(C)(=O)=O)c2cc(ccc2n1)-c1cccs1 |r|
Show InChI InChI=1S/C26H23N3O7S2/c1-36-26(33)22(12-15-5-8-17(30)9-6-15)28-25(32)21-14-19(24(31)29-38(2,34)35)18-13-16(7-10-20(18)27-21)23-4-3-11-37-23/h3-11,13-14,22,30H,12H2,1-2H3,(H,28,32)(H,29,31)/t22-/m0/s1
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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))
BDBM50444926
PNG
(CHEMBL3099745)
Show SMILES COC(=O)[C@H](Cc1cccc(O)c1)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(11-15-4-2-7-19(34)10-15)33-25(35)23-14-21(26(36)37)20-13-17(8-9-22(20)32-23)16-5-3-6-18(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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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))
BDBM50444925
PNG
(CHEMBL3099746)
Show SMILES OC(=O)c1cc(nc2ccc(cc12)-c1cccs1)C(=O)NCCc1ccc(O)cc1
Show InChI InChI=1S/C23H18N2O4S/c26-16-6-3-14(4-7-16)9-10-24-22(27)20-13-18(23(28)29)17-12-15(5-8-19(17)25-20)21-2-1-11-30-21/h1-8,11-13,26H,9-10H2,(H,24,27)(H,28,29)
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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))
BDBM50444930
PNG
(CHEMBL3099766)
Show SMILES COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1cc(C(N)=O)c2cc(ccc2n1)-c1cccs1 |r|
Show InChI InChI=1S/C25H21N3O5S/c1-33-25(32)21(11-14-4-7-16(29)8-5-14)28-24(31)20-13-18(23(26)30)17-12-15(6-9-19(17)27-20)22-3-2-10-34-22/h2-10,12-13,21,29H,11H2,1H3,(H2,26,30)(H,28,31)/t21-/m0/s1
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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
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50111057
PNG
(Azapeptide | CHEMBL265570)
Show SMILES CCCN(NC(=O)[C@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)O)C(C)C)C(C)C)C(=O)OCc1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C45H66N10O19/c1-8-17-54(45(71)74-21-26-11-13-27(14-12-26)55(72)73)52-41(67)31-10-9-18-53(31)44(70)36(23(4)5)50-42(68)35(22(2)3)49-40(66)30(20-34(62)63)48-38(64)28(15-16-32(58)59)47-43(69)37(24(6)56)51-39(65)29(19-33(60)61)46-25(7)57/h11-14,22-24,28-31,35-37,56H,8-10,15-21H2,1-7H3,(H,46,57)(H,47,69)(H,48,64)(H,49,66)(H,50,68)(H,51,65)(H,52,67)(H,58,59)(H,60,61)(H,62,63)/t24-,28+,29+,30+,31-,35+,36+,37+/m1/s1
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4.50E+4n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity against Hepatitis C virus NS3 protease


Bioorg Med Chem Lett 12: 1005-8 (2002)


BindingDB Entry DOI: 10.7270/Q2NS0T62
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50111039
PNG
(Azapeptide | CHEMBL268985)
Show SMILES CCCN(NC(=O)[C@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)O)C(C)C)C(C)C)C(=O)OCc1ccccc1
Show InChI InChI=1S/C45H67N9O17/c1-8-18-54(45(70)71-22-27-13-10-9-11-14-27)52-41(66)31-15-12-19-53(31)44(69)36(24(4)5)50-42(67)35(23(2)3)49-40(65)30(21-34(61)62)48-38(63)28(16-17-32(57)58)47-43(68)37(25(6)55)51-39(64)29(20-33(59)60)46-26(7)56/h9-11,13-14,23-25,28-31,35-37,55H,8,12,15-22H2,1-7H3,(H,46,56)(H,47,68)(H,48,63)(H,49,65)(H,50,67)(H,51,64)(H,52,66)(H,57,58)(H,59,60)(H,61,62)/t25-,28+,29+,30+,31-,35+,36+,37+/m1/s1
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8.00E+4n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity against Hepatitis C virus NS3 protease


Bioorg Med Chem Lett 12: 1005-8 (2002)


BindingDB Entry DOI: 10.7270/Q2NS0T62
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50111040
PNG
(Azapeptide | CHEMBL383935)
Show SMILES CCCN(NC(=O)[C@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)O)C(C)C)C(C)C)C(=O)c1ccc(cc1)\N=N/c1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C50H68N12O18/c1-8-21-61(49(77)29-11-13-30(14-12-29)57-58-31-15-17-32(18-16-31)62(79)80)59-46(74)36-10-9-22-60(36)50(78)41(26(4)5)55-47(75)40(25(2)3)54-45(73)35(24-39(69)70)53-43(71)33(19-20-37(65)66)52-48(76)42(27(6)63)56-44(72)34(23-38(67)68)51-28(7)64/h11-18,25-27,33-36,40-42,63H,8-10,19-24H2,1-7H3,(H,51,64)(H,52,76)(H,53,71)(H,54,73)(H,55,75)(H,56,72)(H,59,74)(H,65,66)(H,67,68)(H,69,70)/b58-57-/t27-,33+,34+,35+,36-,40+,41+,42+/m1/s1
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>1.00E+5n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity against Hepatitis C virus NS3 protease


Bioorg Med Chem Lett 12: 1005-8 (2002)


BindingDB Entry DOI: 10.7270/Q2NS0T62
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50111045
PNG
(Azapeptide | CHEMBL216130)
Show SMILES CCCN(NC(=O)[C@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)O)C(C)C)C(C)C)C(=O)c1cc(cc(c1)[N+]([O-])=O)[N+]([O-])=O
Show InChI InChI=1S/C44H63N11O20/c1-8-13-53(43(70)24-15-25(54(72)73)17-26(16-24)55(74)75)51-40(67)30-10-9-14-52(30)44(71)35(21(4)5)49-41(68)34(20(2)3)48-39(66)29(19-33(62)63)47-37(64)27(11-12-31(58)59)46-42(69)36(22(6)56)50-38(65)28(18-32(60)61)45-23(7)57/h15-17,20-22,27-30,34-36,56H,8-14,18-19H2,1-7H3,(H,45,57)(H,46,69)(H,47,64)(H,48,66)(H,49,68)(H,50,65)(H,51,67)(H,58,59)(H,60,61)(H,62,63)/t22-,27+,28+,29+,30-,34+,35+,36+/m1/s1
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
>1.00E+5n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity against Hepatitis C virus NS3 protease


Bioorg Med Chem Lett 12: 1005-8 (2002)


BindingDB Entry DOI: 10.7270/Q2NS0T62
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50111073
PNG
(Azapeptide | CHEMBL413721)
Show SMILES CCCN(NC(=O)[C@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)O)C(C)C)C(C)C)C(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C46H63F6N9O16/c1-8-13-61(43(76)24-15-25(45(47,48)49)17-26(16-24)46(50,51)52)59-40(73)30-10-9-14-60(30)44(77)35(21(4)5)57-41(74)34(20(2)3)56-39(72)29(19-33(68)69)55-37(70)27(11-12-31(64)65)54-42(75)36(22(6)62)58-38(71)28(18-32(66)67)53-23(7)63/h15-17,20-22,27-30,34-36,62H,8-14,18-19H2,1-7H3,(H,53,63)(H,54,75)(H,55,70)(H,56,72)(H,57,74)(H,58,71)(H,59,73)(H,64,65)(H,66,67)(H,68,69)/t22-,27+,28+,29+,30-,34+,35+,36+/m1/s1
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
>1.00E+5n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity against Hepatitis C virus NS3 protease


Bioorg Med Chem Lett 12: 1005-8 (2002)


BindingDB Entry DOI: 10.7270/Q2NS0T62
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50111058
PNG
(Azapeptide | CHEMBL426151)
Show SMILES CCCN(NC(=O)[C@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)O)C(C)C)C(C)C)C(=O)c1ccc(cc1)S(F)(=O)=O
Show InChI InChI=1S/C44H64FN9O18S/c1-8-17-54(43(69)25-11-13-26(14-12-25)73(45,71)72)52-40(66)30-10-9-18-53(30)44(70)35(22(4)5)50-41(67)34(21(2)3)49-39(65)29(20-33(61)62)48-37(63)27(15-16-31(57)58)47-42(68)36(23(6)55)51-38(64)28(19-32(59)60)46-24(7)56/h11-14,21-23,27-30,34-36,55H,8-10,15-20H2,1-7H3,(H,46,56)(H,47,68)(H,48,63)(H,49,65)(H,50,67)(H,51,64)(H,52,66)(H,57,58)(H,59,60)(H,61,62)/t23-,27+,28+,29+,30-,34+,35+,36+/m1/s1
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
>1.00E+5n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity against Hepatitis C virus NS3 protease


Bioorg Med Chem Lett 12: 1005-8 (2002)


BindingDB Entry DOI: 10.7270/Q2NS0T62
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50111049
PNG
(Azapeptide | CHEMBL386851)
Show SMILES CCCN(NC(=O)[C@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)O)C(C)C)C(C)C)C(=O)c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C50H69N9O16/c1-8-22-59(49(74)32-18-16-31(17-19-32)30-13-10-9-11-14-30)57-46(71)36-15-12-23-58(36)50(75)41(27(4)5)55-47(72)40(26(2)3)54-45(70)35(25-39(66)67)53-43(68)33(20-21-37(62)63)52-48(73)42(28(6)60)56-44(69)34(24-38(64)65)51-29(7)61/h9-11,13-14,16-19,26-28,33-36,40-42,60H,8,12,15,20-25H2,1-7H3,(H,51,61)(H,52,73)(H,53,68)(H,54,70)(H,55,72)(H,56,69)(H,57,71)(H,62,63)(H,64,65)(H,66,67)/t28-,33+,34+,35+,36-,40+,41+,42+/m1/s1
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
>1.00E+5n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity against Hepatitis C virus NS3 protease


Bioorg Med Chem Lett 12: 1005-8 (2002)


BindingDB Entry DOI: 10.7270/Q2NS0T62
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50111056
PNG
(Azapeptide | CHEMBL384261)
Show SMILES CCCN(NC(=O)[C@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)O)C(C)C)C(C)C)C(=O)c1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C44H64N10O18/c1-8-17-53(43(69)25-11-13-26(14-12-25)54(71)72)51-40(66)30-10-9-18-52(30)44(70)35(22(4)5)49-41(67)34(21(2)3)48-39(65)29(20-33(61)62)47-37(63)27(15-16-31(57)58)46-42(68)36(23(6)55)50-38(64)28(19-32(59)60)45-24(7)56/h11-14,21-23,27-30,34-36,55H,8-10,15-20H2,1-7H3,(H,45,56)(H,46,68)(H,47,63)(H,48,65)(H,49,67)(H,50,64)(H,51,66)(H,57,58)(H,59,60)(H,61,62)/t23-,27+,28+,29+,30-,34+,35+,36+/m1/s1
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
>1.00E+5n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity against Hepatitis C virus NS3 protease


Bioorg Med Chem Lett 12: 1005-8 (2002)


BindingDB Entry DOI: 10.7270/Q2NS0T62
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50111052
PNG
(Azapeptide | CHEMBL6507)
Show SMILES CCCN(NC(=O)[C@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)O)C(C)C)C(C)C)C(=O)C(F)(F)F
Show InChI InChI=1S/C39H60F3N9O16/c1-8-13-51(38(67)39(40,41)42)49-34(63)24-10-9-14-50(24)37(66)29(18(4)5)47-35(64)28(17(2)3)46-33(62)23(16-27(58)59)45-31(60)21(11-12-25(54)55)44-36(65)30(19(6)52)48-32(61)22(15-26(56)57)43-20(7)53/h17-19,21-24,28-30,52H,8-16H2,1-7H3,(H,43,53)(H,44,65)(H,45,60)(H,46,62)(H,47,64)(H,48,61)(H,49,63)(H,54,55)(H,56,57)(H,58,59)/t19-,21+,22+,23+,24-,28+,29+,30+/m1/s1
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
>1.00E+5n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity against Hepatitis C virus NS3 protease


Bioorg Med Chem Lett 12: 1005-8 (2002)


BindingDB Entry DOI: 10.7270/Q2NS0T62
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50111037
PNG
(Azapeptide | CHEMBL267166)
Show SMILES CCCN(NC(=O)[C@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)O)C(C)C)C(C)C)C(=O)C(=O)OCC
Show InChI InChI=1S/C41H65N9O18/c1-9-15-50(40(66)41(67)68-10-2)48-36(62)26-12-11-16-49(26)39(65)31(20(5)6)46-37(63)30(19(3)4)45-35(61)25(18-29(57)58)44-33(59)23(13-14-27(53)54)43-38(64)32(21(7)51)47-34(60)24(17-28(55)56)42-22(8)52/h19-21,23-26,30-32,51H,9-18H2,1-8H3,(H,42,52)(H,43,64)(H,44,59)(H,45,61)(H,46,63)(H,47,60)(H,48,62)(H,53,54)(H,55,56)(H,57,58)/t21-,23+,24+,25+,26-,30+,31+,32+/m1/s1
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
>1.00E+5n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity against Hepatitis C virus NS3 protease


Bioorg Med Chem Lett 12: 1005-8 (2002)


BindingDB Entry DOI: 10.7270/Q2NS0T62
More data for this
Ligand-Target Pair
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