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Compile Data Set for Download or QSAR

Found 353 hits with Last Name = 'windsor' and Initial = 'w'   
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))
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))
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))
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))
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))
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))
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
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (Human))
BDBM31225
PNG
(2-phenoxybenzoyltryptophan derivative, R5C3)
Show SMILES Cc1ccc2n(cc(C[C@H](NC(=O)c3ccccc3Oc3ccccc3)C(O)=O)c2c1)C(=O)OCc1ccccc1 |r|
Show InChI InChI=1S/C33H28N2O6/c1-22-16-17-29-27(18-22)24(20-35(29)33(39)40-21-23-10-4-2-5-11-23)19-28(32(37)38)34-31(36)26-14-8-9-15-30(26)41-25-12-6-3-7-13-25/h2-18,20,28H,19,21H2,1H3,(H,34,36)(H,37,38)/t28-/m0/s1
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100 -39.7n/an/an/an/an/a7.423



Schering-Plough Research Institute



Assay Description
Ki values were determined from a competition experiment in which serial dilutions of inhibitor were added to compete against a fixed concentration (1...


Anal Biochem 331: 138-46 (2004)


Article DOI: 10.1016/j.ab.2004.03.009
BindingDB Entry DOI: 10.7270/Q2VX0DVV
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))
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
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
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (Human))
BDBM31224
PNG
(2-phenoxybenzoyltryptophan derivative, R5C2)
Show SMILES Cc1ccc2n(cc(C[C@H](NC(=O)c3ccccc3Oc3ccccc3)C(O)=O)c2c1)C(=O)CCC1CCCC1 |r|
Show InChI InChI=1S/C33H34N2O5/c1-22-15-17-29-27(19-22)24(21-35(29)31(36)18-16-23-9-5-6-10-23)20-28(33(38)39)34-32(37)26-13-7-8-14-30(26)40-25-11-3-2-4-12-25/h2-4,7-8,11-15,17,19,21,23,28H,5-6,9-10,16,18,20H2,1H3,(H,34,37)(H,38,39)/t28-/m0/s1
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200 -38.0n/an/an/an/an/a7.423



Schering-Plough Research Institute



Assay Description
Ki values were determined from a competition experiment in which serial dilutions of inhibitor were added to compete against a fixed concentration (1...


Anal Biochem 331: 138-46 (2004)


Article DOI: 10.1016/j.ab.2004.03.009
BindingDB Entry DOI: 10.7270/Q2VX0DVV
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
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
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (Human))
BDBM31216
PNG
(2-phenoxybenzoyltryptophan derivative, R3C2)
Show SMILES OC(=O)[C@H](Cc1cn(C(=O)CCC2CCCC2)c2cc(F)ccc12)NC(=O)c1ccccc1Oc1ccccc1 |r|
Show InChI InChI=1S/C32H31FN2O5/c33-23-15-16-25-22(20-35(28(25)19-23)30(36)17-14-21-8-4-5-9-21)18-27(32(38)39)34-31(37)26-12-6-7-13-29(26)40-24-10-2-1-3-11-24/h1-3,6-7,10-13,15-16,19-21,27H,4-5,8-9,14,17-18H2,(H,34,37)(H,38,39)/t27-/m0/s1
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400 -36.3n/an/an/an/an/a7.423



Schering-Plough Research Institute



Assay Description
Ki values were determined from a competition experiment in which serial dilutions of inhibitor were added to compete against a fixed concentration (1...


Anal Biochem 331: 138-46 (2004)


Article DOI: 10.1016/j.ab.2004.03.009
BindingDB Entry DOI: 10.7270/Q2VX0DVV
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (Human))
BDBM31209
PNG
(2-phenoxybenzoyltryptophan derivative, R1C3)
Show SMILES OC(=O)[C@H](Cc1cn(C(=O)OCc2ccccc2)c2cc(Br)ccc12)NC(=O)c1ccccc1Oc1ccccc1 |r|
Show InChI InChI=1S/C32H25BrN2O6/c33-23-15-16-25-22(19-35(28(25)18-23)32(39)40-20-21-9-3-1-4-10-21)17-27(31(37)38)34-30(36)26-13-7-8-14-29(26)41-24-11-5-2-6-12-24/h1-16,18-19,27H,17,20H2,(H,34,36)(H,37,38)/t27-/m0/s1
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500 -35.7n/an/an/an/an/a7.423



Schering-Plough Research Institute



Assay Description
Ki values were determined from a competition experiment in which serial dilutions of inhibitor were added to compete against a fixed concentration (1...


Anal Biochem 331: 138-46 (2004)


Article DOI: 10.1016/j.ab.2004.03.009
BindingDB Entry DOI: 10.7270/Q2VX0DVV
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (Human))
BDBM31221
PNG
(2-phenoxybenzoyltryptophan derivative, R4C3)
Show SMILES OC(=O)[C@H](Cc1cn(C(=O)OCc2ccccc2)c2ccc(cc12)C#N)NC(=O)c1ccccc1Oc1ccccc1 |r|
Show InChI InChI=1S/C33H25N3O6/c34-19-23-15-16-29-27(17-23)24(20-36(29)33(40)41-21-22-9-3-1-4-10-22)18-28(32(38)39)35-31(37)26-13-7-8-14-30(26)42-25-11-5-2-6-12-25/h1-17,20,28H,18,21H2,(H,35,37)(H,38,39)/t28-/m0/s1
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600 -35.3n/an/an/an/an/a7.423



Schering-Plough Research Institute



Assay Description
Ki values were determined from a competition experiment in which serial dilutions of inhibitor were added to compete against a fixed concentration (1...


Anal Biochem 331: 138-46 (2004)


Article DOI: 10.1016/j.ab.2004.03.009
BindingDB Entry DOI: 10.7270/Q2VX0DVV
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (Human))
BDBM31213
PNG
(2-phenoxybenzoyltryptophan derivative, R2C3)
Show SMILES OC(=O)[C@H](Cc1cn(C(=O)OCc2ccccc2)c2cc(Cl)ccc12)NC(=O)c1ccccc1Oc1ccccc1 |r|
Show InChI InChI=1S/C32H25ClN2O6/c33-23-15-16-25-22(19-35(28(25)18-23)32(39)40-20-21-9-3-1-4-10-21)17-27(31(37)38)34-30(36)26-13-7-8-14-29(26)41-24-11-5-2-6-12-24/h1-16,18-19,27H,17,20H2,(H,34,36)(H,37,38)/t27-/m0/s1
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600 -35.3n/an/an/an/an/a7.423



Schering-Plough Research Institute



Assay Description
Ki values were determined from a competition experiment in which serial dilutions of inhibitor were added to compete against a fixed concentration (1...


Anal Biochem 331: 138-46 (2004)


Article DOI: 10.1016/j.ab.2004.03.009
BindingDB Entry DOI: 10.7270/Q2VX0DVV
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (Human))
BDBM31220
PNG
(2-phenoxybenzoyltryptophan derivative, R4C2)
Show SMILES OC(=O)[C@H](Cc1cn(C(=O)CCC2CCCC2)c2ccc(cc12)C#N)NC(=O)c1ccccc1Oc1ccccc1 |r|
Show InChI InChI=1S/C33H31N3O5/c34-20-23-14-16-29-27(18-23)24(21-36(29)31(37)17-15-22-8-4-5-9-22)19-28(33(39)40)35-32(38)26-12-6-7-13-30(26)41-25-10-2-1-3-11-25/h1-3,6-7,10-14,16,18,21-22,28H,4-5,8-9,15,17,19H2,(H,35,38)(H,39,40)/t28-/m0/s1
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600 -35.3n/an/an/an/an/a7.423



Schering-Plough Research Institute



Assay Description
Ki values were determined from a competition experiment in which serial dilutions of inhibitor were added to compete against a fixed concentration (1...


Anal Biochem 331: 138-46 (2004)


Article DOI: 10.1016/j.ab.2004.03.009
BindingDB Entry DOI: 10.7270/Q2VX0DVV
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (Human))
BDBM31210
PNG
(2-phenoxybenzoyltryptophan derivative, R1C4)
Show SMILES OC(=O)[C@H](Cc1cn(Cc2ccc(OCc3ccccc3)cc2)c2cc(Br)ccc12)NC(=O)c1ccccc1Oc1ccccc1 |r|
Show InChI InChI=1S/C38H31BrN2O5/c39-29-17-20-32-28(21-34(38(43)44)40-37(42)33-13-7-8-14-36(33)46-31-11-5-2-6-12-31)24-41(35(32)22-29)23-26-15-18-30(19-16-26)45-25-27-9-3-1-4-10-27/h1-20,22,24,34H,21,23,25H2,(H,40,42)(H,43,44)/t34-/m0/s1
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600 -35.3n/an/an/an/an/a7.423



Schering-Plough Research Institute



Assay Description
Ki values were determined from a competition experiment in which serial dilutions of inhibitor were added to compete against a fixed concentration (1...


Anal Biochem 331: 138-46 (2004)


Article DOI: 10.1016/j.ab.2004.03.009
BindingDB Entry DOI: 10.7270/Q2VX0DVV
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (Human))
BDBM31226
PNG
(2-phenoxybenzoyltryptophan derivative, R5C4)
Show SMILES Cc1ccc2n(Cc3ccc(OCc4ccccc4)cc3)cc(C[C@H](NC(=O)c3ccccc3Oc3ccccc3)C(O)=O)c2c1 |r|
Show InChI InChI=1S/C39H34N2O5/c1-27-16-21-36-34(22-27)30(25-41(36)24-28-17-19-31(20-18-28)45-26-29-10-4-2-5-11-29)23-35(39(43)44)40-38(42)33-14-8-9-15-37(33)46-32-12-6-3-7-13-32/h2-22,25,35H,23-24,26H2,1H3,(H,40,42)(H,43,44)/t35-/m0/s1
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600 -35.3n/an/an/an/an/a7.423



Schering-Plough Research Institute



Assay Description
Ki values were determined from a competition experiment in which serial dilutions of inhibitor were added to compete against a fixed concentration (1...


Anal Biochem 331: 138-46 (2004)


Article DOI: 10.1016/j.ab.2004.03.009
BindingDB Entry DOI: 10.7270/Q2VX0DVV
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
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (Human))
BDBM31217
PNG
(2-phenoxybenzoyltryptophan derivative, R3C3)
Show SMILES OC(=O)[C@H](Cc1cn(C(=O)OCc2ccccc2)c2cc(F)ccc12)NC(=O)c1ccccc1Oc1ccccc1 |r|
Show InChI InChI=1S/C32H25FN2O6/c33-23-15-16-25-22(19-35(28(25)18-23)32(39)40-20-21-9-3-1-4-10-21)17-27(31(37)38)34-30(36)26-13-7-8-14-29(26)41-24-11-5-2-6-12-24/h1-16,18-19,27H,17,20H2,(H,34,36)(H,37,38)/t27-/m0/s1
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800 -34.6n/an/an/an/an/a7.423



Schering-Plough Research Institute



Assay Description
Ki values were determined from a competition experiment in which serial dilutions of inhibitor were added to compete against a fixed concentration (1...


Anal Biochem 331: 138-46 (2004)


Article DOI: 10.1016/j.ab.2004.03.009
BindingDB Entry DOI: 10.7270/Q2VX0DVV
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (Human))
BDBM31212
PNG
(2-phenoxybenzoyltryptophan derivative, R2C2)
Show SMILES OC(=O)[C@H](Cc1cn(C(=O)CCC2CCCC2)c2cc(Cl)ccc12)NC(=O)c1ccccc1Oc1ccccc1 |r|
Show InChI InChI=1S/C32H31ClN2O5/c33-23-15-16-25-22(20-35(28(25)19-23)30(36)17-14-21-8-4-5-9-21)18-27(32(38)39)34-31(37)26-12-6-7-13-29(26)40-24-10-2-1-3-11-24/h1-3,6-7,10-13,15-16,19-21,27H,4-5,8-9,14,17-18H2,(H,34,37)(H,38,39)/t27-/m0/s1
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800 -34.6n/an/an/an/an/a7.423



Schering-Plough Research Institute



Assay Description
Ki values were determined from a competition experiment in which serial dilutions of inhibitor were added to compete against a fixed concentration (1...


Anal Biochem 331: 138-46 (2004)


Article DOI: 10.1016/j.ab.2004.03.009
BindingDB Entry DOI: 10.7270/Q2VX0DVV
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (Human))
BDBM31208
PNG
(2-phenoxybenzoyltryptophan derivative, R1C2)
Show SMILES OC(=O)[C@H](Cc1cn(C(=O)CCC2CCCC2)c2cc(Br)ccc12)NC(=O)c1ccccc1Oc1ccccc1 |r|
Show InChI InChI=1S/C32H31BrN2O5/c33-23-15-16-25-22(20-35(28(25)19-23)30(36)17-14-21-8-4-5-9-21)18-27(32(38)39)34-31(37)26-12-6-7-13-29(26)40-24-10-2-1-3-11-24/h1-3,6-7,10-13,15-16,19-21,27H,4-5,8-9,14,17-18H2,(H,34,37)(H,38,39)/t27-/m0/s1
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800 -34.6n/an/an/an/an/a7.423



Schering-Plough Research Institute



Assay Description
Ki values were determined from a competition experiment in which serial dilutions of inhibitor were added to compete against a fixed concentration (1...


Anal Biochem 331: 138-46 (2004)


Article DOI: 10.1016/j.ab.2004.03.009
BindingDB Entry DOI: 10.7270/Q2VX0DVV
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
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
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
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (Human))
BDBM31214
PNG
(2-phenoxybenzoyltryptophan derivative, R2C4)
Show SMILES OC(=O)[C@H](Cc1cn(Cc2ccc(OCc3ccccc3)cc2)c2cc(Cl)ccc12)NC(=O)c1ccccc1Oc1ccccc1 |r|
Show InChI InChI=1S/C38H31ClN2O5/c39-29-17-20-32-28(21-34(38(43)44)40-37(42)33-13-7-8-14-36(33)46-31-11-5-2-6-12-31)24-41(35(32)22-29)23-26-15-18-30(19-16-26)45-25-27-9-3-1-4-10-27/h1-20,22,24,34H,21,23,25H2,(H,40,42)(H,43,44)/t34-/m0/s1
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1.00E+3 -34.0n/an/an/an/an/a7.423



Schering-Plough Research Institute



Assay Description
Ki values were determined from a competition experiment in which serial dilutions of inhibitor were added to compete against a fixed concentration (1...


Anal Biochem 331: 138-46 (2004)


Article DOI: 10.1016/j.ab.2004.03.009
BindingDB Entry DOI: 10.7270/Q2VX0DVV
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (Human))
BDBM31222
PNG
(2-phenoxybenzoyltryptophan derivative, R4C4)
Show SMILES OC(=O)[C@H](Cc1cn(Cc2ccc(OCc3ccccc3)cc2)c2ccc(cc12)C#N)NC(=O)c1ccccc1Oc1ccccc1 |r|
Show InChI InChI=1S/C39H31N3O5/c40-23-29-17-20-36-34(21-29)30(25-42(36)24-27-15-18-31(19-16-27)46-26-28-9-3-1-4-10-28)22-35(39(44)45)41-38(43)33-13-7-8-14-37(33)47-32-11-5-2-6-12-32/h1-21,25,35H,22,24,26H2,(H,41,43)(H,44,45)/t35-/m0/s1
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1.00E+3 -34.0n/an/an/an/an/a7.423



Schering-Plough Research Institute



Assay Description
Ki values were determined from a competition experiment in which serial dilutions of inhibitor were added to compete against a fixed concentration (1...


Anal Biochem 331: 138-46 (2004)


Article DOI: 10.1016/j.ab.2004.03.009
BindingDB Entry DOI: 10.7270/Q2VX0DVV
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (Human))
BDBM31218
PNG
(2-phenoxybenzoyltryptophan derivative, R3C4)
Show SMILES OC(=O)[C@H](Cc1cn(Cc2ccc(OCc3ccccc3)cc2)c2cc(F)ccc12)NC(=O)c1ccccc1Oc1ccccc1 |r|
Show InChI InChI=1S/C38H31FN2O5/c39-29-17-20-32-28(21-34(38(43)44)40-37(42)33-13-7-8-14-36(33)46-31-11-5-2-6-12-31)24-41(35(32)22-29)23-26-15-18-30(19-16-26)45-25-27-9-3-1-4-10-27/h1-20,22,24,34H,21,23,25H2,(H,40,42)(H,43,44)/t34-/m0/s1
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2.00E+3 -32.3n/an/an/an/an/a7.423



Schering-Plough Research Institute



Assay Description
Ki values were determined from a competition experiment in which serial dilutions of inhibitor were added to compete against a fixed concentration (1...


Anal Biochem 331: 138-46 (2004)


Article DOI: 10.1016/j.ab.2004.03.009
BindingDB Entry DOI: 10.7270/Q2VX0DVV
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
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (Human))
BDBM31207
PNG
(2-phenoxybenzoyltryptophan derivative, R1C1)
Show SMILES OC(=O)[C@H](Cc1c[nH]c2cc(Br)ccc12)NC(=O)c1ccccc1Oc1ccccc1 |r|
Show InChI InChI=1S/C24H19BrN2O4/c25-16-10-11-18-15(14-26-20(18)13-16)12-21(24(29)30)27-23(28)19-8-4-5-9-22(19)31-17-6-2-1-3-7-17/h1-11,13-14,21,26H,12H2,(H,27,28)(H,29,30)/t21-/m0/s1
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3.00E+3 -31.3n/an/an/an/an/a7.423



Schering-Plough Research Institute



Assay Description
Ki values were determined from a competition experiment in which serial dilutions of inhibitor were added to compete against a fixed concentration (1...


Anal Biochem 331: 138-46 (2004)


Article DOI: 10.1016/j.ab.2004.03.009
BindingDB Entry DOI: 10.7270/Q2VX0DVV
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
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (Human))
BDBM31211
PNG
(2-phenoxybenzoyltryptophan derivative, R2C1)
Show SMILES OC(=O)[C@H](Cc1c[nH]c2cc(Cl)ccc12)NC(=O)c1ccccc1Oc1ccccc1 |r|
Show InChI InChI=1S/C24H19ClN2O4/c25-16-10-11-18-15(14-26-20(18)13-16)12-21(24(29)30)27-23(28)19-8-4-5-9-22(19)31-17-6-2-1-3-7-17/h1-11,13-14,21,26H,12H2,(H,27,28)(H,29,30)/t21-/m0/s1
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6.00E+3 -29.6n/an/an/an/an/a7.423



Schering-Plough Research Institute



Assay Description
Ki values were determined from a competition experiment in which serial dilutions of inhibitor were added to compete against a fixed concentration (1...


Anal Biochem 331: 138-46 (2004)


Article DOI: 10.1016/j.ab.2004.03.009
BindingDB Entry DOI: 10.7270/Q2VX0DVV
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
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (Human))
BDBM31219
PNG
(2-phenoxybenzoyltryptophan derivative, R4C1)
Show SMILES OC(=O)[C@H](Cc1c[nH]c2ccc(cc12)C#N)NC(=O)c1ccccc1Oc1ccccc1 |r|
Show InChI InChI=1S/C25H19N3O4/c26-14-16-10-11-21-20(12-16)17(15-27-21)13-22(25(30)31)28-24(29)19-8-4-5-9-23(19)32-18-6-2-1-3-7-18/h1-12,15,22,27H,13H2,(H,28,29)(H,30,31)/t22-/m0/s1
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1.00E+4 -28.3n/an/an/an/an/a7.423



Schering-Plough Research Institute



Assay Description
Ki values were determined from a competition experiment in which serial dilutions of inhibitor were added to compete against a fixed concentration (1...


Anal Biochem 331: 138-46 (2004)


Article DOI: 10.1016/j.ab.2004.03.009
BindingDB Entry DOI: 10.7270/Q2VX0DVV
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
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (Human))
BDBM31223
PNG
(2-phenoxybenzoyltryptophan derivative, R5C1)
Show SMILES Cc1ccc2[nH]cc(C[C@H](NC(=O)c3ccccc3Oc3ccccc3)C(O)=O)c2c1 |r|
Show InChI InChI=1S/C25H22N2O4/c1-16-11-12-21-20(13-16)17(15-26-21)14-22(25(29)30)27-24(28)19-9-5-6-10-23(19)31-18-7-3-2-4-8-18/h2-13,15,22,26H,14H2,1H3,(H,27,28)(H,29,30)/t22-/m0/s1
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1.00E+4 -28.3n/an/an/an/an/a7.423



Schering-Plough Research Institute



Assay Description
Ki values were determined from a competition experiment in which serial dilutions of inhibitor were added to compete against a fixed concentration (1...


Anal Biochem 331: 138-46 (2004)


Article DOI: 10.1016/j.ab.2004.03.009
BindingDB Entry DOI: 10.7270/Q2VX0DVV
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
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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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
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