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Compile Data Set for Download or QSAR

Found 1867 hits with Last Name = 'tamura' and Initial = 's'   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kJ/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Genome polyprotein/Non-structural protein 4A


(Hepatitis C virus)		BDBM50110121
PNG
(3-[2-(2-{2-[2-(2-Acetylamino-3-carboxy-propionylam...)
Show SMILES CC(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC(F)F)C(=O)C(O)=O
Show InChI InChI=1S/C45H56F2N6O15/c1-24(54)48-32(23-36(59)60)43(65)49-29(18-20-35(57)58)41(63)53-38(37(26-13-7-3-8-14-26)27-15-9-4-10-16-27)44(66)50-28(17-19-34(55)56)40(62)52-31(21-25-11-5-2-6-12-25)42(64)51-30(22-33(46)47)39(61)45(67)68/h3-4,7-10,13-16,25,28-33,37-38H,2,5-6,11-12,17-23H2,1H3,(H,48,54)(H,49,65)(H,50,66)(H,51,64)(H,52,62)(H,53,63)(H,55,56)(H,57,58)(H,59,60)(H,67,68)/t28-,29-,30-,31-,32-,38-/m0/s1
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 0.0100n/an/an/an/an/an/an/an/a



IRBM, MRL Rome

Curated by ChEMBL


Assay Description
Inhibition of hepatitis C virus (HCV) NS3/NS4A serine protease

Bioorg Med Chem Lett 12: 701-4 (2002)


BindingDB Entry DOI: 10.7270/Q28P5ZSS
More data for this
Ligand-Target Pair
Genome polyprotein/Non-structural protein 4A


(Hepatitis C virus)		BDBM50110117
PNG
(4-(2-Acetylamino-3-carboxy-propionylamino)-4-(1-{3...)
Show SMILES CC(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC(F)F)C=O
Show InChI InChI=1S/C44H56F2N6O13/c1-25(54)47-33(23-37(59)60)43(64)49-31(18-20-36(57)58)41(62)52-39(38(27-13-7-3-8-14-27)28-15-9-4-10-16-28)44(65)50-30(17-19-35(55)56)40(61)51-32(21-26-11-5-2-6-12-26)42(63)48-29(24-53)22-34(45)46/h3-4,7-10,13-16,24,26,29-34,38-39H,2,5-6,11-12,17-23H2,1H3,(H,47,54)(H,48,63)(H,49,64)(H,50,65)(H,51,61)(H,52,62)(H,55,56)(H,57,58)(H,59,60)/t29-,30-,31-,32-,33-,39-/m0/s1
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 0.5n/an/an/an/an/an/an/an/a



IRBM, MRL Rome

Curated by ChEMBL


Assay Description
Inhibition of hepatitis C virus (HCV) NS3/NS4A serine protease

Bioorg Med Chem Lett 12: 701-4 (2002)


BindingDB Entry DOI: 10.7270/Q28P5ZSS
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50054502
PNG
(CHEMBL140494 | N-((S)-3-Carbamimidoyl-2-hydroxy-cy...)
Show SMILES NC(=N)C1CCC[C@H](NC(=O)CN2CCC[C@H](NS(=O)(=O)Cc3ccccc3)C2=O)C1O
Show InChI InChI=1S/C21H31N5O5S/c22-20(23)15-8-4-9-16(19(15)28)24-18(27)12-26-11-5-10-17(21(26)29)25-32(30,31)13-14-6-2-1-3-7-14/h1-3,6-7,15-17,19,25,28H,4-5,8-13H2,(H3,22,23)(H,24,27)/t15?,16-,17-,19?/m0/s1
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 1.01n/an/an/an/an/an/an/an/a



Corvas International, Inc.

Curated by ChEMBL


Assay Description
compound was tested in vitro for inhibition of serine protease thrombin(FIIa).

J Med Chem 39: 4531-6 (1996)


Article DOI: 10.1021/jm960572n
BindingDB Entry DOI: 10.7270/Q28051QT
More data for this
Ligand-Target Pair
Genome polyprotein/Non-structural protein 4A


(Hepatitis C virus)		BDBM50110122
PNG
((S)-4-((S)-2-Acetylamino-3-carboxy-propionylamino)...)
Show SMILES CC(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC(F)F)C(=O)C(=O)NCc1ccccc1
Show InChI InChI=1S/C52H63F2N7O14/c1-30(62)56-39(28-43(67)68)50(73)57-36(23-25-42(65)66)48(71)61-45(44(33-18-10-4-11-19-33)34-20-12-5-13-21-34)51(74)58-35(22-24-41(63)64)47(70)60-38(26-31-14-6-2-7-15-31)49(72)59-37(27-40(53)54)46(69)52(75)55-29-32-16-8-3-9-17-32/h3-5,8-13,16-21,31,35-40,44-45H,2,6-7,14-15,22-29H2,1H3,(H,55,75)(H,56,62)(H,57,73)(H,58,74)(H,59,72)(H,60,70)(H,61,71)(H,63,64)(H,65,66)(H,67,68)/t35-,36-,37-,38-,39-,45-/m0/s1
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 1.5n/an/an/an/an/an/an/an/a



IRBM, MRL Rome

Curated by ChEMBL


Assay Description
Inhibition of hepatitis C virus (HCV) NS3/NS4A serine protease

Bioorg Med Chem Lett 12: 701-4 (2002)


BindingDB Entry DOI: 10.7270/Q28P5ZSS
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV genotype 1a, isolate H))		BDBM9690
PNG
(SCH446211 (SCH6) Analog 23 | tert-butyl N-[(2S)-1-...)
Show SMILES CN(C)C(=O)[C@@H](NC(=O)CNC(=O)C(=O)C(CCC(F)(F)F)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C2(C)C)c1ccccc1 |r|
Show InChI InChI=1S/C37H53F3N6O8/c1-34(2,3)28(44-33(53)54-35(4,5)6)32(52)46-19-21-24(36(21,7)8)26(46)29(49)42-22(16-17-37(38,39)40)27(48)30(50)41-18-23(47)43-25(31(51)45(9)10)20-14-12-11-13-15-20/h11-15,21-22,24-26,28H,16-19H2,1-10H3,(H,41,50)(H,42,49)(H,43,47)(H,44,53)/t21-,22?,24-,25-,26-,28+/m0/s1
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 2 -50.5n/an/an/an/an/a6.530



Schering-Plough Research Institute



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

J Med Chem 49: 2750-7 (2006)


Article DOI: 10.1021/jm060077j
BindingDB Entry DOI: 10.7270/Q2V98691
More data for this
Ligand-Target Pair
Genome polyprotein/Non-structural protein 4A


(Hepatitis C virus)		BDBM50110120
PNG
(3-[2-(2-{2-[2-(2-Acetylamino-3-carboxy-propionylam...)
Show SMILES COC(=O)C(=O)[C@H](CC(F)F)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(C)=O)C(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C46H58F2N6O15/c1-25(55)49-33(24-37(60)61)44(66)50-30(19-21-36(58)59)42(64)54-39(38(27-14-8-4-9-15-27)28-16-10-5-11-17-28)45(67)51-29(18-20-35(56)57)41(63)53-32(22-26-12-6-3-7-13-26)43(65)52-31(23-34(47)48)40(62)46(68)69-2/h4-5,8-11,14-17,26,29-34,38-39H,3,6-7,12-13,18-24H2,1-2H3,(H,49,55)(H,50,66)(H,51,67)(H,52,65)(H,53,63)(H,54,64)(H,56,57)(H,58,59)(H,60,61)/t29-,30-,31-,32-,33-,39-/m0/s1
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 2n/an/an/an/an/an/an/an/a



IRBM, MRL Rome

Curated by ChEMBL


Assay Description
Inhibition of hepatitis C virus (HCV) NS3/NS4A serine protease

Bioorg Med Chem Lett 12: 701-4 (2002)


BindingDB Entry DOI: 10.7270/Q28P5ZSS
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV genotype 1a, isolate H))		BDBM9691
PNG
(SCH446211 (SCH6) | TERT-BUTYL [(1S)-1-({(1R,2S,5S)...)
Show SMILES CN(C)C(=O)[C@@H](NC(=O)CNC(=O)C(=O)[C@H](CC1CC1)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C2(C)C)c1ccccc1 |r|
Show InChI InChI=1S/C38H56N6O8/c1-36(2,3)30(42-35(51)52-37(4,5)6)34(50)44-20-23-26(38(23,7)8)28(44)31(47)40-24(18-21-16-17-21)29(46)32(48)39-19-25(45)41-27(33(49)43(9)10)22-14-12-11-13-15-22/h11-15,21,23-24,26-28,30H,16-20H2,1-10H3,(H,39,48)(H,40,47)(H,41,45)(H,42,51)/t23-,24-,26-,27-,28-,30+/m0/s1
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 3.80 -48.9n/an/an/an/an/a6.530



Schering-Plough Research Institute



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

J Med Chem 49: 2750-7 (2006)


Article DOI: 10.1021/jm060077j
BindingDB Entry DOI: 10.7270/Q2V98691
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Free fatty acid receptor 1


(Rattus norvegicus)		BDBM50386646
PNG
(CHEMBL2048622)
Show SMILES CCS(=O)(=O)CCOc1cc(C)c(c(C)c1)-c1cccc(COc2ccc(CCC(O)=O)c(F)c2)c1
Show InChI InChI=1S/C28H31FO6S/c1-4-36(32,33)13-12-34-25-14-19(2)28(20(3)15-25)23-7-5-6-21(16-23)18-35-24-10-8-22(26(29)17-24)9-11-27(30)31/h5-8,10,14-17H,4,9,11-13,18H2,1-3H3,(H,30,31)
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 4.20n/an/an/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
Displacement of 3-[4-({2',6'-dimethyl-6-[(4-[3H])phenylmethoxy]biphenyl-3-yl}methoxy)phenyl] propanoic acid from rat GPR40 receptor expressed in CHO ...

J Med Chem 55: 3756-76 (2012)


Article DOI: 10.1021/jm2016123
BindingDB Entry DOI: 10.7270/Q2N58NDH
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Rattus norvegicus)		BDBM50386650
PNG
(CHEMBL2048627)
Show SMILES Cc1cc(OCC2(O)CCS(=O)(=O)CC2)cc(C)c1-c1cccc(CNc2ccc(CCC(O)=O)c(F)c2)c1
Show InChI InChI=1S/C30H34FNO6S/c1-20-14-26(38-19-30(35)10-12-39(36,37)13-11-30)15-21(2)29(20)24-5-3-4-22(16-24)18-32-25-8-6-23(27(31)17-25)7-9-28(33)34/h3-6,8,14-17,32,35H,7,9-13,18-19H2,1-2H3,(H,33,34)
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 4.5n/an/an/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
Displacement of 3-[4-({2',6'-dimethyl-6-[(4-[3H])phenylmethoxy]biphenyl-3-yl}methoxy)phenyl] propanoic acid from rat GPR40 receptor expressed in CHO ...

J Med Chem 55: 3756-76 (2012)


Article DOI: 10.1021/jm2016123
BindingDB Entry DOI: 10.7270/Q2N58NDH
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Rattus norvegicus)		BDBM50386644
PNG
(CHEMBL2048618)
Show SMILES CCOCCOc1cc(C)c(c(C)c1)-c1cccc(COc2ccc(CCC(O)=O)c(F)c2)c1
Show InChI InChI=1S/C28H31FO5/c1-4-32-12-13-33-25-14-19(2)28(20(3)15-25)23-7-5-6-21(16-23)18-34-24-10-8-22(26(29)17-24)9-11-27(30)31/h5-8,10,14-17H,4,9,11-13,18H2,1-3H3,(H,30,31)
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 4.5n/an/an/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
Displacement of 3-[4-({2',6'-dimethyl-6-[(4-[3H])phenylmethoxy]biphenyl-3-yl}methoxy)phenyl] propanoic acid from rat GPR40 receptor expressed in CHO ...

J Med Chem 55: 3756-76 (2012)


Article DOI: 10.1021/jm2016123
BindingDB Entry DOI: 10.7270/Q2N58NDH
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Rattus norvegicus)		BDBM50386648
PNG
(CHEMBL2048625)
Show SMILES CCS(=O)(=O)CCOc1cc(C)c(c(C)c1)-c1cccc(CNc2ccc(CCC(O)=O)c(F)c2)c1
Show InChI InChI=1S/C28H32FNO5S/c1-4-36(33,34)13-12-35-25-14-19(2)28(20(3)15-25)23-7-5-6-21(16-23)18-30-24-10-8-22(26(29)17-24)9-11-27(31)32/h5-8,10,14-17,30H,4,9,11-13,18H2,1-3H3,(H,31,32)
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 4.5n/an/an/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
Displacement of 3-[4-({2',6'-dimethyl-6-[(4-[3H])phenylmethoxy]biphenyl-3-yl}methoxy)phenyl] propanoic acid from rat GPR40 receptor expressed in CHO ...

J Med Chem 55: 3756-76 (2012)


Article DOI: 10.1021/jm2016123
BindingDB Entry DOI: 10.7270/Q2N58NDH
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Rattus norvegicus)		BDBM50386649
PNG
(CHEMBL2048626)
Show SMILES Cc1cc(OC2CCS(=O)(=O)CC2)cc(C)c1-c1cccc(CNc2ccc(CCC(O)=O)c(F)c2)c1
Show InChI InChI=1S/C29H32FNO5S/c1-19-14-26(36-25-10-12-37(34,35)13-11-25)15-20(2)29(19)23-5-3-4-21(16-23)18-31-24-8-6-22(27(30)17-24)7-9-28(32)33/h3-6,8,14-17,25,31H,7,9-13,18H2,1-2H3,(H,32,33)
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 5.10n/an/an/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
Displacement of 3-[4-({2',6'-dimethyl-6-[(4-[3H])phenylmethoxy]biphenyl-3-yl}methoxy)phenyl] propanoic acid from rat GPR40 receptor expressed in CHO ...

J Med Chem 55: 3756-76 (2012)


Article DOI: 10.1021/jm2016123
BindingDB Entry DOI: 10.7270/Q2N58NDH
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Rattus norvegicus)		BDBM50386641
PNG
(CHEMBL2048615)
Show SMILES Cc1cc(OCC2CC2)cc(C)c1-c1cccc(COc2ccc(CCC(O)=O)cc2)c1
Show InChI InChI=1S/C28H30O4/c1-19-14-26(32-17-22-6-7-22)15-20(2)28(19)24-5-3-4-23(16-24)18-31-25-11-8-21(9-12-25)10-13-27(29)30/h3-5,8-9,11-12,14-16,22H,6-7,10,13,17-18H2,1-2H3,(H,29,30)
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 5.60n/an/an/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
Displacement of 3-[4-({2',6'-dimethyl-6-[(4-[3H])phenylmethoxy]biphenyl-3-yl}methoxy)phenyl] propanoic acid from rat GPR40 receptor expressed in CHO ...

J Med Chem 55: 3756-76 (2012)


Article DOI: 10.1021/jm2016123
BindingDB Entry DOI: 10.7270/Q2N58NDH
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Rattus norvegicus)		BDBM50386640
PNG
(CHEMBL2048614)
Show SMILES COc1cc(C)c(c(C)c1)-c1cccc(COc2ccc(CCC(O)=O)cc2)c1
Show InChI InChI=1S/C25H26O4/c1-17-13-23(28-3)14-18(2)25(17)21-6-4-5-20(15-21)16-29-22-10-7-19(8-11-22)9-12-24(26)27/h4-8,10-11,13-15H,9,12,16H2,1-3H3,(H,26,27)
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 6.20n/an/an/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
Displacement of 3-[4-({2',6'-dimethyl-6-[(4-[3H])phenylmethoxy]biphenyl-3-yl}methoxy)phenyl] propanoic acid from rat GPR40 receptor expressed in CHO ...

J Med Chem 55: 3756-76 (2012)


Article DOI: 10.1021/jm2016123
BindingDB Entry DOI: 10.7270/Q2N58NDH
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Rattus norvegicus)		BDBM50386651
PNG
(CHEMBL2048628)
Show SMILES CCOCCOc1cc(C)c(c(C)c1)-c1cccc(CNc2ccc(CCC(O)=O)c(F)c2)c1
Show InChI InChI=1S/C28H32FNO4/c1-4-33-12-13-34-25-14-19(2)28(20(3)15-25)23-7-5-6-21(16-23)18-30-24-10-8-22(26(29)17-24)9-11-27(31)32/h5-8,10,14-17,30H,4,9,11-13,18H2,1-3H3,(H,31,32)
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 6.20n/an/an/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
Displacement of 3-[4-({2',6'-dimethyl-6-[(4-[3H])phenylmethoxy]biphenyl-3-yl}methoxy)phenyl] propanoic acid from rat GPR40 receptor expressed in CHO ...

J Med Chem 55: 3756-76 (2012)


Article DOI: 10.1021/jm2016123
BindingDB Entry DOI: 10.7270/Q2N58NDH
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Rattus norvegicus)		BDBM50386637
PNG
(CHEMBL2048623)
Show SMILES Cc1cc(OC2CCS(=O)(=O)CC2)cc(C)c1-c1cccc(COc2ccc(CCC(O)=O)c(F)c2)c1
Show InChI InChI=1S/C29H31FO6S/c1-19-14-26(36-24-10-12-37(33,34)13-11-24)15-20(2)29(19)23-5-3-4-21(16-23)18-35-25-8-6-22(27(30)17-25)7-9-28(31)32/h3-6,8,14-17,24H,7,9-13,18H2,1-2H3,(H,31,32)
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 6.40n/an/an/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
Displacement of 3-[4-({2',6'-dimethyl-6-[(4-[3H])phenylmethoxy]biphenyl-3-yl}methoxy)phenyl] propanoic acid from rat GPR40 receptor expressed in CHO ...

J Med Chem 55: 3756-76 (2012)


Article DOI: 10.1021/jm2016123
BindingDB Entry DOI: 10.7270/Q2N58NDH
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Rattus norvegicus)		BDBM50386639
PNG
(CHEMBL2048619)
Show SMILES Cc1cc(OC2CCOCC2)cc(C)c1-c1cccc(COc2ccc(CCC(O)=O)c(F)c2)c1
Show InChI InChI=1S/C29H31FO5/c1-19-14-26(35-24-10-12-33-13-11-24)15-20(2)29(19)23-5-3-4-21(16-23)18-34-25-8-6-22(27(30)17-25)7-9-28(31)32/h3-6,8,14-17,24H,7,9-13,18H2,1-2H3,(H,31,32)
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 6.70n/an/an/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
Displacement of 3-[4-({2',6'-dimethyl-6-[(4-[3H])phenylmethoxy]biphenyl-3-yl}methoxy)phenyl] propanoic acid from rat GPR40 receptor expressed in CHO ...

J Med Chem 55: 3756-76 (2012)


Article DOI: 10.1021/jm2016123
BindingDB Entry DOI: 10.7270/Q2N58NDH
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Rattus norvegicus)		BDBM50386642
PNG
(CHEMBL2048616)
Show SMILES Cc1cc(OCc2ccccc2)cc(C)c1-c1cccc(COc2ccc(CCC(O)=O)cc2)c1
Show InChI InChI=1S/C31H30O4/c1-22-17-29(35-20-25-7-4-3-5-8-25)18-23(2)31(22)27-10-6-9-26(19-27)21-34-28-14-11-24(12-15-28)13-16-30(32)33/h3-12,14-15,17-19H,13,16,20-21H2,1-2H3,(H,32,33)
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 6.70n/an/an/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
Displacement of 3-[4-({2',6'-dimethyl-6-[(4-[3H])phenylmethoxy]biphenyl-3-yl}methoxy)phenyl] propanoic acid from rat GPR40 receptor expressed in CHO ...

J Med Chem 55: 3756-76 (2012)


Article DOI: 10.1021/jm2016123
BindingDB Entry DOI: 10.7270/Q2N58NDH
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Rattus norvegicus)		BDBM50386638
PNG
(CHEMBL2048620)
Show SMILES Cc1cccc(Oc2cc(C)c(c(C)c2)-c2cccc(COc3ccc(CCC(O)=O)c(F)c3)c2)n1
Show InChI InChI=1S/C30H28FNO4/c1-19-14-26(36-28-9-4-6-21(3)32-28)15-20(2)30(19)24-8-5-7-22(16-24)18-35-25-12-10-23(27(31)17-25)11-13-29(33)34/h4-10,12,14-17H,11,13,18H2,1-3H3,(H,33,34)
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 6.70n/an/an/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
Displacement of 3-[4-({2',6'-dimethyl-6-[(4-[3H])phenylmethoxy]biphenyl-3-yl}methoxy)phenyl] propanoic acid from rat GPR40 receptor expressed in CHO ...

J Med Chem 55: 3756-76 (2012)


Article DOI: 10.1021/jm2016123
BindingDB Entry DOI: 10.7270/Q2N58NDH
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))		BDBM50382530
PNG
(CHEMBL2022256)
Show SMILES Cc1cccc(C)c1-c1cc(COc2ccc3C(CC(O)=O)COc3c2)ccc1OCc1ccccc1 |(29.58,-44.67,;29.58,-46.21,;28.25,-46.98,;28.26,-48.52,;29.6,-49.29,;30.93,-48.51,;32.27,-49.27,;30.92,-46.98,;32.25,-46.2,;33.58,-46.97,;34.91,-46.2,;36.24,-46.97,;37.58,-46.19,;38.91,-46.96,;38.91,-48.5,;40.25,-49.26,;41.58,-48.48,;43.05,-48.94,;43.53,-50.41,;45.04,-50.72,;45.53,-52.18,;46.06,-49.56,;43.94,-47.69,;43.03,-46.45,;41.57,-46.94,;40.23,-46.18,;34.9,-44.66,;33.56,-43.89,;32.23,-44.67,;30.89,-43.91,;30.88,-42.37,;29.54,-41.61,;29.53,-40.08,;28.19,-39.32,;26.87,-40.1,;26.88,-41.65,;28.22,-42.4,)|
Show InChI InChI=1S/C32H30O5/c1-21-7-6-8-22(2)32(21)28-15-24(11-14-29(28)36-18-23-9-4-3-5-10-23)19-35-26-12-13-27-25(16-31(33)34)20-37-30(27)17-26/h3-15,17,25H,16,18-20H2,1-2H3,(H,33,34)
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 6.90n/an/an/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Displacement of 3-[4-({2',6'-dimethyl-6-[(4-[3H])-phenylmethoxy]biphenyl-3-yl}methoxy)phenyl] propanoic acid from human GPR40 receptor expressed in C...

J Med Chem 55: 1538-52 (2012)


Article DOI: 10.1021/jm2012968
BindingDB Entry DOI: 10.7270/Q2HQ40X4
More data for this
Ligand-Target Pair
Genome polyprotein/Non-structural protein 4A


(Hepatitis C virus)		BDBM50110126
PNG
(4-(2-Acetylamino-3-carboxy-propionylamino)-4-(1-{3...)
Show SMILES CC(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC=C)C=O
Show InChI InChI=1S/C45H58N6O13/c1-3-13-31(26-52)47-43(62)34(24-28-14-7-4-8-15-28)50-41(60)32(20-22-36(54)55)49-45(64)40(39(29-16-9-5-10-17-29)30-18-11-6-12-19-30)51-42(61)33(21-23-37(56)57)48-44(63)35(25-38(58)59)46-27(2)53/h3,5-6,9-12,16-19,26,28,31-35,39-40H,1,4,7-8,13-15,20-25H2,2H3,(H,46,53)(H,47,62)(H,48,63)(H,49,64)(H,50,60)(H,51,61)(H,54,55)(H,56,57)(H,58,59)/t31-,32-,33-,34-,35-,40-/m0/s1
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 7n/an/an/an/an/an/an/an/a



IRBM, MRL Rome

Curated by ChEMBL


Assay Description
Inhibition of hepatitis C virus (HCV) NS3/NS4A serine protease

Bioorg Med Chem Lett 12: 701-4 (2002)


BindingDB Entry DOI: 10.7270/Q28P5ZSS
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Rattus norvegicus)		BDBM50386647
PNG
(CHEMBL2048624)
Show SMILES Cc1cc(OCC2(O)CCS(=O)(=O)CC2)cc(C)c1-c1cccc(COc2ccc(CCC(O)=O)c(F)c2)c1
Show InChI InChI=1S/C30H33FO7S/c1-20-14-26(38-19-30(34)10-12-39(35,36)13-11-30)15-21(2)29(20)24-5-3-4-22(16-24)18-37-25-8-6-23(27(31)17-25)7-9-28(32)33/h3-6,8,14-17,34H,7,9-13,18-19H2,1-2H3,(H,32,33)
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 8.20n/an/an/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
Displacement of 3-[4-({2',6'-dimethyl-6-[(4-[3H])phenylmethoxy]biphenyl-3-yl}methoxy)phenyl] propanoic acid from rat GPR40 receptor expressed in CHO ...

J Med Chem 55: 3756-76 (2012)


Article DOI: 10.1021/jm2016123
BindingDB Entry DOI: 10.7270/Q2N58NDH
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Rattus norvegicus)		BDBM50386645
PNG
(CHEMBL2048621)
Show SMILES Cc1cc(OCCCN2CCCC2=O)cc(C)c1-c1cccc(COc2ccc(CCC(O)=O)c(F)c2)c1
Show InChI InChI=1S/C31H34FNO5/c1-21-16-27(37-15-5-14-33-13-4-8-29(33)34)17-22(2)31(21)25-7-3-6-23(18-25)20-38-26-11-9-24(28(32)19-26)10-12-30(35)36/h3,6-7,9,11,16-19H,4-5,8,10,12-15,20H2,1-2H3,(H,35,36)
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 9.70n/an/an/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
Displacement of 3-[4-({2',6'-dimethyl-6-[(4-[3H])phenylmethoxy]biphenyl-3-yl}methoxy)phenyl] propanoic acid from rat GPR40 receptor expressed in CHO ...

J Med Chem 55: 3756-76 (2012)


Article DOI: 10.1021/jm2016123
BindingDB Entry DOI: 10.7270/Q2N58NDH
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV genotype 1a, isolate H))		BDBM9686
PNG
(2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(1R,2S,5S)-...)
Show SMILES CCCC(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)OCC(C)C)C1CCCCC1)C2(C)C)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1 |r|
Show InChI InChI=1S/C39H58N6O8/c1-8-15-27(33(47)35(49)40-20-28(46)42-30(36(50)44(6)7)24-16-11-9-12-17-24)41-34(48)32-29-26(39(29,4)5)21-45(32)37(51)31(25-18-13-10-14-19-25)43-38(52)53-22-23(2)3/h9,11-12,16-17,23,25-27,29-32H,8,10,13-15,18-22H2,1-7H3,(H,40,49)(H,41,48)(H,42,46)(H,43,52)/t26-,27?,29-,30-,31-,32-/m0/s1
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 10 -46.4n/an/an/an/an/a6.530



Schering-Plough Research Institute



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

J Med Chem 49: 2750-7 (2006)


Article DOI: 10.1021/jm060077j
BindingDB Entry DOI: 10.7270/Q2V98691
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV genotype 1a, isolate H))		BDBM9689
PNG
(SCH446211 (SCH6) Analog 22 | tert-butyl N-[(2S)-1-...)
Show SMILES CCCCC(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C2(C)C)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1 |r|
Show InChI InChI=1S/C38H58N6O8/c1-12-13-19-24(29(46)32(48)39-20-25(45)41-27(33(49)43(10)11)22-17-15-14-16-18-22)40-31(47)28-26-23(38(26,8)9)21-44(28)34(50)30(36(2,3)4)42-35(51)52-37(5,6)7/h14-18,23-24,26-28,30H,12-13,19-21H2,1-11H3,(H,39,48)(H,40,47)(H,41,45)(H,42,51)/t23-,24?,26-,27-,28-,30+/m0/s1
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 10 -46.4n/an/an/an/an/a6.530



Schering-Plough Research Institute



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

J Med Chem 49: 2750-7 (2006)


Article DOI: 10.1021/jm060077j
BindingDB Entry DOI: 10.7270/Q2V98691
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Rattus norvegicus)		BDBM50386643
PNG
(CHEMBL2048617)
Show SMILES CCOCCOc1cc(C)c(c(C)c1)-c1cccc(COc2ccc(CCC(O)=O)cc2)c1
Show InChI InChI=1S/C28H32O5/c1-4-31-14-15-32-26-16-20(2)28(21(3)17-26)24-7-5-6-23(18-24)19-33-25-11-8-22(9-12-25)10-13-27(29)30/h5-9,11-12,16-18H,4,10,13-15,19H2,1-3H3,(H,29,30)
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 10n/an/an/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
Displacement of 3-[4-({2',6'-dimethyl-6-[(4-[3H])phenylmethoxy]biphenyl-3-yl}methoxy)phenyl] propanoic acid from rat GPR40 receptor expressed in CHO ...

J Med Chem 55: 3756-76 (2012)


Article DOI: 10.1021/jm2016123
BindingDB Entry DOI: 10.7270/Q2N58NDH
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV genotype 1a, isolate H))		BDBM9684
PNG
(2-methylpropyl N-[(2S)-1-[(3aR,4S,6aR)-4-({1-[({[(...)
Show SMILES CCCC(NC(=O)[C@@H]1[C@H]2CC(C)(C)O[C@H]2CN1C(=O)[C@@H](NC(=O)OCC(C)C)C(C)(C)C)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1 |r|
Show InChI InChI=1S/C38H58N6O9/c1-11-15-25(30(46)33(48)39-19-27(45)41-28(34(49)43(9)10)23-16-13-12-14-17-23)40-32(47)29-24-18-38(7,8)53-26(24)20-44(29)35(50)31(37(4,5)6)42-36(51)52-21-22(2)3/h12-14,16-17,22,24-26,28-29,31H,11,15,18-21H2,1-10H3,(H,39,48)(H,40,47)(H,41,45)(H,42,51)/t24-,25?,26-,28-,29-,31+/m0/s1
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 10 -46.4n/an/an/an/an/a6.530



Schering-Plough Research Institute



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

J Med Chem 49: 2750-7 (2006)


Article DOI: 10.1021/jm060077j
BindingDB Entry DOI: 10.7270/Q2V98691
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))		BDBM50386644
PNG
(CHEMBL2048618)
Show SMILES CCOCCOc1cc(C)c(c(C)c1)-c1cccc(COc2ccc(CCC(O)=O)c(F)c2)c1
Show InChI InChI=1S/C28H31FO5/c1-4-32-12-13-33-25-14-19(2)28(20(3)15-25)23-7-5-6-21(16-23)18-34-24-10-8-22(26(29)17-24)9-11-27(30)31/h5-8,10,14-17H,4,9,11-13,18H2,1-3H3,(H,30,31)
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 12n/an/an/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
Displacement of 3-[4-({2',6'-dimethyl-6-[(4-[3H])phenylmethoxy]biphenyl-3-yl}methoxy)phenyl] propanoic acid from human GPR40 receptor expressed in CH...

J Med Chem 55: 3756-76 (2012)


Article DOI: 10.1021/jm2016123
BindingDB Entry DOI: 10.7270/Q2N58NDH
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))		BDBM50386638
PNG
(CHEMBL2048620)
Show SMILES Cc1cccc(Oc2cc(C)c(c(C)c2)-c2cccc(COc3ccc(CCC(O)=O)c(F)c3)c2)n1
Show InChI InChI=1S/C30H28FNO4/c1-19-14-26(36-28-9-4-6-21(3)32-28)15-20(2)30(19)24-8-5-7-22(16-24)18-35-25-12-10-23(27(31)17-25)11-13-29(33)34/h4-10,12,14-17H,11,13,18H2,1-3H3,(H,33,34)
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 12n/an/an/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
Displacement of 3-[4-({2',6'-dimethyl-6-[(4-[3H])phenylmethoxy]biphenyl-3-yl}methoxy)phenyl] propanoic acid from human GPR40 receptor expressed in CH...

J Med Chem 55: 3756-76 (2012)


Article DOI: 10.1021/jm2016123
BindingDB Entry DOI: 10.7270/Q2N58NDH
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV genotype 1a, isolate H))		BDBM9688
PNG
(SCH446211 (SCH6) Analog 21 | tert-butyl N-[(2S)-1-...)
Show SMILES CCCC(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C2(C)C)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1 |r|
Show InChI InChI=1S/C37H56N6O8/c1-12-16-23(28(45)31(47)38-19-24(44)40-26(32(48)42(10)11)21-17-14-13-15-18-21)39-30(46)27-25-22(37(25,8)9)20-43(27)33(49)29(35(2,3)4)41-34(50)51-36(5,6)7/h13-15,17-18,22-23,25-27,29H,12,16,19-20H2,1-11H3,(H,38,47)(H,39,46)(H,40,44)(H,41,50)/t22-,23?,25-,26-,27-,29+/m0/s1
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 14 -45.6n/an/an/an/an/a6.530



Schering-Plough Research Institute



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

J Med Chem 49: 2750-7 (2006)


Article DOI: 10.1021/jm060077j
BindingDB Entry DOI: 10.7270/Q2V98691
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV genotype 1a, isolate H))		BDBM9685
PNG
(2-methylpropyl N-[(2S)-1-[(1S,3aR,6aS)-1-({1-[({[(...)
Show SMILES CCCC(NC(=O)[C@@H]1[C@H]2CC(C)(C)C[C@H]2CN1C(=O)[C@@H](NC(=O)OCC(C)C)C(C)(C)C)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1 |r|
Show InChI InChI=1S/C39H60N6O8/c1-11-15-27(31(47)34(49)40-20-28(46)42-29(35(50)44(9)10)24-16-13-12-14-17-24)41-33(48)30-26-19-39(7,8)18-25(26)21-45(30)36(51)32(38(4,5)6)43-37(52)53-22-23(2)3/h12-14,16-17,23,25-27,29-30,32H,11,15,18-22H2,1-10H3,(H,40,49)(H,41,48)(H,42,46)(H,43,52)/t25-,26-,27?,29-,30-,32+/m0/s1
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 15 -45.4n/an/an/an/an/a6.530



Schering-Plough Research Institute



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

J Med Chem 49: 2750-7 (2006)


Article DOI: 10.1021/jm060077j
BindingDB Entry DOI: 10.7270/Q2V98691
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))		BDBM50386642
PNG
(CHEMBL2048616)
Show SMILES Cc1cc(OCc2ccccc2)cc(C)c1-c1cccc(COc2ccc(CCC(O)=O)cc2)c1
Show InChI InChI=1S/C31H30O4/c1-22-17-29(35-20-25-7-4-3-5-8-25)18-23(2)31(22)27-10-6-9-26(19-27)21-34-28-14-11-24(12-15-28)13-16-30(32)33/h3-12,14-15,17-19H,13,16,20-21H2,1-2H3,(H,32,33)
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 15n/an/an/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
Displacement of 3-[4-({2',6'-dimethyl-6-[(4-[3H])phenylmethoxy]biphenyl-3-yl}methoxy)phenyl] propanoic acid from human GPR40 receptor expressed in CH...

J Med Chem 55: 3756-76 (2012)


Article DOI: 10.1021/jm2016123
BindingDB Entry DOI: 10.7270/Q2N58NDH
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))		BDBM50386646
PNG
(CHEMBL2048622)
Show SMILES CCS(=O)(=O)CCOc1cc(C)c(c(C)c1)-c1cccc(COc2ccc(CCC(O)=O)c(F)c2)c1
Show InChI InChI=1S/C28H31FO6S/c1-4-36(32,33)13-12-34-25-14-19(2)28(20(3)15-25)23-7-5-6-21(16-23)18-35-24-10-8-22(26(29)17-24)9-11-27(30)31/h5-8,10,14-17H,4,9,11-13,18H2,1-3H3,(H,30,31)
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 15n/an/an/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
Displacement of 3-[4-({2',6'-dimethyl-6-[(4-[3H])phenylmethoxy]biphenyl-3-yl}methoxy)phenyl] propanoic acid from human GPR40 receptor expressed in CH...

J Med Chem 55: 3756-76 (2012)


Article DOI: 10.1021/jm2016123
BindingDB Entry DOI: 10.7270/Q2N58NDH
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))		BDBM50386637
PNG
(CHEMBL2048623)
Show SMILES Cc1cc(OC2CCS(=O)(=O)CC2)cc(C)c1-c1cccc(COc2ccc(CCC(O)=O)c(F)c2)c1
Show InChI InChI=1S/C29H31FO6S/c1-19-14-26(36-24-10-12-37(33,34)13-11-24)15-20(2)29(19)23-5-3-4-21(16-23)18-35-25-8-6-22(27(30)17-25)7-9-28(31)32/h3-6,8,14-17,24H,7,9-13,18H2,1-2H3,(H,31,32)
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 16n/an/an/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
Displacement of 3-[4-({2',6'-dimethyl-6-[(4-[3H])phenylmethoxy]biphenyl-3-yl}methoxy)phenyl] propanoic acid from human GPR40 receptor expressed in CH...

J Med Chem 55: 3756-76 (2012)


Article DOI: 10.1021/jm2016123
BindingDB Entry DOI: 10.7270/Q2N58NDH
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))		BDBM50386641
PNG
(CHEMBL2048615)
Show SMILES Cc1cc(OCC2CC2)cc(C)c1-c1cccc(COc2ccc(CCC(O)=O)cc2)c1
Show InChI InChI=1S/C28H30O4/c1-19-14-26(32-17-22-6-7-22)15-20(2)28(19)24-5-3-4-23(16-24)18-31-25-11-8-21(9-12-25)10-13-27(29)30/h3-5,8-9,11-12,14-16,22H,6-7,10,13,17-18H2,1-2H3,(H,29,30)
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 16n/an/an/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
Displacement of 3-[4-({2',6'-dimethyl-6-[(4-[3H])phenylmethoxy]biphenyl-3-yl}methoxy)phenyl] propanoic acid from human GPR40 receptor expressed in CH...

J Med Chem 55: 3756-76 (2012)


Article DOI: 10.1021/jm2016123
BindingDB Entry DOI: 10.7270/Q2N58NDH
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM50087641
PNG
(3-{[(R)-1-{[((S)-1-Carbamimidoyl-2-hydroxy-piperid...)
Show SMILES NC(=N)N1CCC(C[C@@H](NS(=O)(=O)Cc2cccc(c2)C(O)=O)C(=O)NCC(=O)N[C@H]2CCCN(C2O)C(N)=N)CC1
Show InChI InChI=1S/C25H39N9O7S/c26-24(27)33-9-6-15(7-10-33)12-19(32-42(40,41)14-16-3-1-4-17(11-16)23(38)39)21(36)30-13-20(35)31-18-5-2-8-34(22(18)37)25(28)29/h1,3-4,11,15,18-19,22,32,37H,2,5-10,12-14H2,(H3,26,27)(H3,28,29)(H,30,36)(H,31,35)(H,38,39)/t18-,19+,22?/m0/s1
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 16n/an/an/an/an/an/an/an/a



Corvas International, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of human trypsin.

Bioorg Med Chem Lett 10: 745-9 (2000)


BindingDB Entry DOI: 10.7270/Q2D50M5R
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV genotype 1a, isolate H))		BDBM9687
PNG
(2-methylpropyl N-[(2S)-1-[(1R,2S,5S)-2-({1-[({[(S)...)
Show SMILES CCCC(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)OCC(C)C)C(C)(C)C)C2(C)C)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1 |r|
Show InChI InChI=1S/C37H56N6O8/c1-11-15-24(29(45)32(47)38-18-25(44)40-27(33(48)42(9)10)22-16-13-12-14-17-22)39-31(46)28-26-23(37(26,7)8)19-43(28)34(49)30(36(4,5)6)41-35(50)51-20-21(2)3/h12-14,16-17,21,23-24,26-28,30H,11,15,18-20H2,1-10H3,(H,38,47)(H,39,46)(H,40,44)(H,41,50)/t23-,24?,26-,27-,28-,30+/m0/s1
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 16 -45.2n/an/an/an/an/a6.530



Schering-Plough Research Institute



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

J Med Chem 49: 2750-7 (2006)


Article DOI: 10.1021/jm060077j
BindingDB Entry DOI: 10.7270/Q2V98691
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM50087645
PNG
(4-{2-[(R)-1-{[((S)-1-Carbamimidoyl-2-hydroxy-piper...)
Show SMILES CCOC(=O)c1ccc(CCOC(=O)N[C@H](CC2CCN(CC2)C(N)=N)C(=O)NCC(=O)N[C@H]2CCCN(C2O)C(N)=N)cc1
Show InChI InChI=1S/C29H45N9O7/c1-2-44-26(42)20-7-5-18(6-8-20)11-15-45-29(43)36-22(16-19-9-13-37(14-10-19)27(30)31)24(40)34-17-23(39)35-21-4-3-12-38(25(21)41)28(32)33/h5-8,19,21-22,25,41H,2-4,9-17H2,1H3,(H3,30,31)(H3,32,33)(H,34,40)(H,35,39)(H,36,43)/t21-,22+,25?/m0/s1
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 16n/an/an/an/an/an/an/an/a



Corvas International, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human Coagulation factor X

Bioorg Med Chem Lett 10: 745-9 (2000)


BindingDB Entry DOI: 10.7270/Q2D50M5R
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))		BDBM50386651
PNG
(CHEMBL2048628)
Show SMILES CCOCCOc1cc(C)c(c(C)c1)-c1cccc(CNc2ccc(CCC(O)=O)c(F)c2)c1
Show InChI InChI=1S/C28H32FNO4/c1-4-33-12-13-34-25-14-19(2)28(20(3)15-25)23-7-5-6-21(16-23)18-30-24-10-8-22(26(29)17-24)9-11-27(31)32/h5-8,10,14-17,30H,4,9,11-13,18H2,1-3H3,(H,31,32)
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 18n/an/an/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
Displacement of 3-[4-({2',6'-dimethyl-6-[(4-[3H])phenylmethoxy]biphenyl-3-yl}methoxy)phenyl] propanoic acid from human GPR40 receptor expressed in CH...

J Med Chem 55: 3756-76 (2012)


Article DOI: 10.1021/jm2016123
BindingDB Entry DOI: 10.7270/Q2N58NDH
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))		BDBM50382539
PNG
(CHEMBL2022576)
Show SMILES Cc1cc(OCc2ccccc2)cc(C)c1-c1cccc(COc2ccc3C(CC(O)=O)COc3c2)c1
Show InChI InChI=1S/C32H30O5/c1-21-13-28(36-18-23-7-4-3-5-8-23)14-22(2)32(21)25-10-6-9-24(15-25)19-35-27-11-12-29-26(16-31(33)34)20-37-30(29)17-27/h3-15,17,26H,16,18-20H2,1-2H3,(H,33,34)
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 18n/an/an/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Displacement of 3-[4-({2',6'-dimethyl-6-[(4-[3H])-phenylmethoxy]biphenyl-3-yl}methoxy)phenyl] propanoic acid from human GPR40 receptor expressed in C...

J Med Chem 55: 1538-52 (2012)


Article DOI: 10.1021/jm2012968
BindingDB Entry DOI: 10.7270/Q2HQ40X4
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))		BDBM50386649
PNG
(CHEMBL2048626)
Show SMILES Cc1cc(OC2CCS(=O)(=O)CC2)cc(C)c1-c1cccc(CNc2ccc(CCC(O)=O)c(F)c2)c1
Show InChI InChI=1S/C29H32FNO5S/c1-19-14-26(36-25-10-12-37(34,35)13-11-25)15-20(2)29(19)23-5-3-4-21(16-23)18-31-24-8-6-22(27(30)17-24)7-9-28(32)33/h3-6,8,14-17,25,31H,7,9-13,18H2,1-2H3,(H,32,33)
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 18n/an/an/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
Displacement of 3-[4-({2',6'-dimethyl-6-[(4-[3H])phenylmethoxy]biphenyl-3-yl}methoxy)phenyl] propanoic acid from human GPR40 receptor expressed in CH...

J Med Chem 55: 3756-76 (2012)


Article DOI: 10.1021/jm2016123
BindingDB Entry DOI: 10.7270/Q2N58NDH
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))		BDBM50386647
PNG
(CHEMBL2048624)
Show SMILES Cc1cc(OCC2(O)CCS(=O)(=O)CC2)cc(C)c1-c1cccc(COc2ccc(CCC(O)=O)c(F)c2)c1
Show InChI InChI=1S/C30H33FO7S/c1-20-14-26(38-19-30(34)10-12-39(35,36)13-11-30)15-21(2)29(20)24-5-3-4-22(16-24)18-37-25-8-6-23(27(31)17-25)7-9-28(32)33/h3-6,8,14-17,34H,7,9-13,18-19H2,1-2H3,(H,32,33)
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 19n/an/an/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
Displacement of 3-[4-({2',6'-dimethyl-6-[(4-[3H])phenylmethoxy]biphenyl-3-yl}methoxy)phenyl] propanoic acid from human GPR40 receptor expressed in CH...

J Med Chem 55: 3756-76 (2012)


Article DOI: 10.1021/jm2016123
BindingDB Entry DOI: 10.7270/Q2N58NDH
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))		BDBM50386650
PNG
(CHEMBL2048627)
Show SMILES Cc1cc(OCC2(O)CCS(=O)(=O)CC2)cc(C)c1-c1cccc(CNc2ccc(CCC(O)=O)c(F)c2)c1
Show InChI InChI=1S/C30H34FNO6S/c1-20-14-26(38-19-30(35)10-12-39(36,37)13-11-30)15-21(2)29(20)24-5-3-4-22(16-24)18-32-25-8-6-23(27(31)17-25)7-9-28(33)34/h3-6,8,14-17,32,35H,7,9-13,18-19H2,1-2H3,(H,33,34)
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 19n/an/an/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
Displacement of 3-[4-({2',6'-dimethyl-6-[(4-[3H])phenylmethoxy]biphenyl-3-yl}methoxy)phenyl] propanoic acid from human GPR40 receptor expressed in CH...

J Med Chem 55: 3756-76 (2012)


Article DOI: 10.1021/jm2016123
BindingDB Entry DOI: 10.7270/Q2N58NDH
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV genotype 1a, isolate H))		BDBM9683
PNG
(2-methylpropyl N-[(2S)-1-[(2S,4R)-4-(tert-butoxy)-...)
Show SMILES CCCC(NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@@H](NC(=O)OCC(C)C)C(C)(C)C)OC(C)(C)C)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1 |r|
Show InChI InChI=1S/C38H60N6O9/c1-12-16-26(30(46)33(48)39-20-28(45)41-29(34(49)43(10)11)24-17-14-13-15-18-24)40-32(47)27-19-25(53-38(7,8)9)21-44(27)35(50)31(37(4,5)6)42-36(51)52-22-23(2)3/h13-15,17-18,23,25-27,29,31H,12,16,19-22H2,1-11H3,(H,39,48)(H,40,47)(H,41,45)(H,42,51)/t25-,26?,27+,29+,31-/m1/s1
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 19 -44.8n/an/an/an/an/a6.530



Schering-Plough Research Institute



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

J Med Chem 49: 2750-7 (2006)


Article DOI: 10.1021/jm060077j
BindingDB Entry DOI: 10.7270/Q2V98691
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))		BDBM50386648
PNG
(CHEMBL2048625)
Show SMILES CCS(=O)(=O)CCOc1cc(C)c(c(C)c1)-c1cccc(CNc2ccc(CCC(O)=O)c(F)c2)c1
Show InChI InChI=1S/C28H32FNO5S/c1-4-36(33,34)13-12-35-25-14-19(2)28(20(3)15-25)23-7-5-6-21(16-23)18-30-24-10-8-22(26(29)17-24)9-11-27(31)32/h5-8,10,14-17,30H,4,9,11-13,18H2,1-3H3,(H,31,32)
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 20n/an/an/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
Displacement of 3-[4-({2',6'-dimethyl-6-[(4-[3H])phenylmethoxy]biphenyl-3-yl}methoxy)phenyl] propanoic acid from human GPR40 receptor expressed in CH...

J Med Chem 55: 3756-76 (2012)


Article DOI: 10.1021/jm2016123
BindingDB Entry DOI: 10.7270/Q2N58NDH
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))		BDBM50386639
PNG
(CHEMBL2048619)
Show SMILES Cc1cc(OC2CCOCC2)cc(C)c1-c1cccc(COc2ccc(CCC(O)=O)c(F)c2)c1
Show InChI InChI=1S/C29H31FO5/c1-19-14-26(35-24-10-12-33-13-11-24)15-20(2)29(19)23-5-3-4-21(16-23)18-34-25-8-6-22(27(30)17-25)7-9-28(31)32/h3-6,8,14-17,24H,7,9-13,18H2,1-2H3,(H,31,32)
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 20n/an/an/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
Displacement of 3-[4-({2',6'-dimethyl-6-[(4-[3H])phenylmethoxy]biphenyl-3-yl}methoxy)phenyl] propanoic acid from human GPR40 receptor expressed in CH...

J Med Chem 55: 3756-76 (2012)


Article DOI: 10.1021/jm2016123
BindingDB Entry DOI: 10.7270/Q2N58NDH
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))		BDBM50386645
PNG
(CHEMBL2048621)
Show SMILES Cc1cc(OCCCN2CCCC2=O)cc(C)c1-c1cccc(COc2ccc(CCC(O)=O)c(F)c2)c1
Show InChI InChI=1S/C31H34FNO5/c1-21-16-27(37-15-5-14-33-13-4-8-29(33)34)17-22(2)31(21)25-7-3-6-23(18-25)20-38-26-11-9-24(28(32)19-26)10-12-30(35)36/h3,6-7,9,11,16-19H,4-5,8,10,12-15,20H2,1-2H3,(H,35,36)
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 21n/an/an/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
Displacement of 3-[4-({2',6'-dimethyl-6-[(4-[3H])phenylmethoxy]biphenyl-3-yl}methoxy)phenyl] propanoic acid from human GPR40 receptor expressed in CH...

J Med Chem 55: 3756-76 (2012)


Article DOI: 10.1021/jm2016123
BindingDB Entry DOI: 10.7270/Q2N58NDH
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM50087639
PNG
((R)-N-[((S)-1-Carbamimidoyl-2-hydroxy-piperidin-3-...)
Show SMILES NC(=N)N1CCC(C[C@@H](NS(=O)(=O)Cc2ccccc2-n2cnnn2)C(=O)NCC(=O)N[C@H]2CCCN(C2O)C(N)=N)CC1
Show InChI InChI=1S/C25H39N13O5S/c26-24(27)36-10-7-16(8-11-36)12-19(22(40)30-13-21(39)32-18-5-3-9-37(23(18)41)25(28)29)33-44(42,43)14-17-4-1-2-6-20(17)38-15-31-34-35-38/h1-2,4,6,15-16,18-19,23,33,41H,3,5,7-14H2,(H3,26,27)(H3,28,29)(H,30,40)(H,32,39)/t18-,19+,23?/m0/s1
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 23n/an/an/an/an/an/an/an/a



Corvas International, Inc.

Curated by ChEMBL


Assay Description
Concentration of the compound required for classical fast inhibition of cleavage of the chromogenic substrate by human enzyme Coagulation factor X in...

Bioorg Med Chem Lett 10: 745-9 (2000)


BindingDB Entry DOI: 10.7270/Q2D50M5R
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM50087647
PNG
(CHEMBL162277 | [(R)-1-{[((S)-1-Carbamimidoyl-2-hyd...)
Show SMILES COC(=O)N[C@H](CC1CCN(CC1)C(N)=N)C(=O)NCC(=O)N[C@H]1CCCN(C1O)C(N)=N
Show InChI InChI=1S/C19H35N9O5/c1-33-19(32)26-13(9-11-4-7-27(8-5-11)17(20)21)15(30)24-10-14(29)25-12-3-2-6-28(16(12)31)18(22)23/h11-13,16,31H,2-10H2,1H3,(H3,20,21)(H3,22,23)(H,24,30)(H,25,29)(H,26,32)/t12-,13+,16?/m0/s1
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 23n/an/an/an/an/an/an/an/a



Corvas International, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human Coagulation factor X

Bioorg Med Chem Lett 10: 745-9 (2000)


BindingDB Entry DOI: 10.7270/Q2D50M5R
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Homo sapiens (Human))		BDBM50386643
PNG
(CHEMBL2048617)
Show SMILES CCOCCOc1cc(C)c(c(C)c1)-c1cccc(COc2ccc(CCC(O)=O)cc2)c1
Show InChI InChI=1S/C28H32O5/c1-4-31-14-15-32-26-16-20(2)28(21(3)17-26)24-7-5-6-23(18-24)19-33-25-11-8-22(9-12-25)10-13-27(29)30/h5-9,11-12,16-18H,4,10,13-15,19H2,1-3H3,(H,29,30)
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Article
PubMed
 23n/an/an/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
Displacement of 3-[4-({2',6'-dimethyl-6-[(4-[3H])phenylmethoxy]biphenyl-3-yl}methoxy)phenyl] propanoic acid from human GPR40 receptor expressed in CH...

J Med Chem 55: 3756-76 (2012)


Article DOI: 10.1021/jm2016123
BindingDB Entry DOI: 10.7270/Q2N58NDH
More data for this
Ligand-Target Pair
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