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Compile Data Set for Download or QSAR

Found 136 hits with Last Name = 'thorn' and Initial = 'k'   
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
Prostaglandin E2 receptor


(Homo sapiens (Human))
BDBM50384444
PNG
(CHEMBL2035510)
Show SMILES CC(C)C1(OC(=O)NC1=O)c1ccc([nH]c1=O)-c1ccc2cccc(F)c2c1
Show InChI InChI=1S/C21H17FN2O4/c1-11(2)21(19(26)24-20(27)28-21)15-8-9-17(23-18(15)25)13-7-6-12-4-3-5-16(22)14(12)10-13/h3-11H,1-2H3,(H,23,25)(H,24,26,27)
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3.16n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Antagonist activity at human EP3c receptor expressed in human U2OS cells assessed as inhibition of PGE2-induced calcium mobilization after 24 hrs by ...


ACS Med Chem Lett 1: 316-320 (2010)


Article DOI: 10.1021/ml100077x
BindingDB Entry DOI: 10.7270/Q2BG2Q1F
More data for this
Ligand-Target Pair
PTGER2


(RAT)
BDBM50384444
PNG
(CHEMBL2035510)
Show SMILES CC(C)C1(OC(=O)NC1=O)c1ccc([nH]c1=O)-c1ccc2cccc(F)c2c1
Show InChI InChI=1S/C21H17FN2O4/c1-11(2)21(19(26)24-20(27)28-21)15-8-9-17(23-18(15)25)13-7-6-12-4-3-5-16(22)14(12)10-13/h3-11H,1-2H3,(H,23,25)(H,24,26,27)
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3.16n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Antagonist activity at rat EP3 receptor expressed in human U2OS cells co-expressing Gqi5 assessed as inhibition of PGE2-induced response after 24 hrs...


ACS Med Chem Lett 1: 316-320 (2010)


Article DOI: 10.1021/ml100077x
BindingDB Entry DOI: 10.7270/Q2BG2Q1F
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor


(Homo sapiens (Human))
BDBM50384443
PNG
(CHEMBL1770317)
Show SMILES CC(C)C1(OC(O)=NC1=O)c1ccc([nH]c1=O)-c1ccc2ccccc2c1 |c:6|
Show InChI InChI=1S/C21H18N2O4/c1-12(2)21(19(25)23-20(26)27-21)16-9-10-17(22-18(16)24)15-8-7-13-5-3-4-6-14(13)11-15/h3-12H,1-2H3,(H,22,24)(H,23,25,26)
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5.01n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity to human EP3


ACS Med Chem Lett 1: 316-320 (2010)


Article DOI: 10.1021/ml100077x
BindingDB Entry DOI: 10.7270/Q2BG2Q1F
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor


(Homo sapiens (Human))
BDBM50384445
PNG
(CHEMBL2035508)
Show SMILES CC(C)C1(OC(=O)NC1=O)c1ccc([nH]c1=O)-c1ccc2n(C)ccc2c1
Show InChI InChI=1S/C20H19N3O4/c1-11(2)20(18(25)22-19(26)27-20)14-5-6-15(21-17(14)24)12-4-7-16-13(10-12)8-9-23(16)3/h4-11H,1-3H3,(H,21,24)(H,22,25,26)
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6.31n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Antagonist activity at human EP3c receptor expressed in human U2OS cells assessed as inhibition of PGE2-induced calcium mobilization after 24 hrs by ...


ACS Med Chem Lett 1: 316-320 (2010)


Article DOI: 10.1021/ml100077x
BindingDB Entry DOI: 10.7270/Q2BG2Q1F
More data for this
Ligand-Target Pair
PTGER2


(RAT)
BDBM50384445
PNG
(CHEMBL2035508)
Show SMILES CC(C)C1(OC(=O)NC1=O)c1ccc([nH]c1=O)-c1ccc2n(C)ccc2c1
Show InChI InChI=1S/C20H19N3O4/c1-11(2)20(18(25)22-19(26)27-20)14-5-6-15(21-17(14)24)12-4-7-16-13(10-12)8-9-23(16)3/h4-11H,1-3H3,(H,21,24)(H,22,25,26)
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7.94n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Antagonist activity at rat EP3 receptor expressed in human U2OS cells co-expressing Gqi5 assessed as inhibition of PGE2-induced response after 24 hrs...


ACS Med Chem Lett 1: 316-320 (2010)


Article DOI: 10.1021/ml100077x
BindingDB Entry DOI: 10.7270/Q2BG2Q1F
More data for this
Ligand-Target Pair
Arginase-2, mitochondrial


(Homo sapiens (Human))
BDBM50350311
PNG
(CHEMBL1812661)
Show SMILES [NH3+][C@@H](CCCCB(O)O)C([O-])=O |r|
Show InChI InChI=1S/C6H14BNO4/c8-5(6(9)10)3-1-2-4-7(11)12/h5,11-12H,1-4,8H2,(H,9,10)/t5-/m0/s1
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8.5n/an/an/an/an/an/an/an/a



Drexel University

Curated by ChEMBL


Assay Description
Binding affinity to human arginase 2


J Med Chem 54: 5432-43 (2011)


Article DOI: 10.1021/jm200443b
BindingDB Entry DOI: 10.7270/Q2TH8N21
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor


(Homo sapiens (Human))
BDBM50384443
PNG
(CHEMBL1770317)
Show SMILES CC(C)C1(OC(O)=NC1=O)c1ccc([nH]c1=O)-c1ccc2ccccc2c1 |c:6|
Show InChI InChI=1S/C21H18N2O4/c1-12(2)21(19(25)23-20(26)27-21)16-9-10-17(22-18(16)24)15-8-7-13-5-3-4-6-14(13)11-15/h3-12H,1-2H3,(H,22,24)(H,23,25,26)
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10n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Antagonist activity at human EP3c receptor expressed in human U2OS cells assessed as inhibition of PGE2-induced calcium mobilization after 24 hrs by ...


ACS Med Chem Lett 1: 316-320 (2010)


Article DOI: 10.1021/ml100077x
BindingDB Entry DOI: 10.7270/Q2BG2Q1F
More data for this
Ligand-Target Pair
PTGER2


(RAT)
BDBM50384443
PNG
(CHEMBL1770317)
Show SMILES CC(C)C1(OC(O)=NC1=O)c1ccc([nH]c1=O)-c1ccc2ccccc2c1 |c:6|
Show InChI InChI=1S/C21H18N2O4/c1-12(2)21(19(25)23-20(26)27-21)16-9-10-17(22-18(16)24)15-8-7-13-5-3-4-6-14(13)11-15/h3-12H,1-2H3,(H,22,24)(H,23,25,26)
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10n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Antagonist activity at rat EP3 receptor expressed in human U2OS cells co-expressing Gqi5 assessed as inhibition of PGE2-induced response after 24 hrs...


ACS Med Chem Lett 1: 316-320 (2010)


Article DOI: 10.1021/ml100077x
BindingDB Entry DOI: 10.7270/Q2BG2Q1F
More data for this
Ligand-Target Pair
PTGER2


(RAT)
BDBM50384446
PNG
(CHEMBL2035509)
Show SMILES CC(C)C1(OC(=O)NC1=O)c1ccc([nH]c1=O)-c1ccc(C)c(C)c1
Show InChI InChI=1S/C19H20N2O4/c1-10(2)19(17(23)21-18(24)25-19)14-7-8-15(20-16(14)22)13-6-5-11(3)12(4)9-13/h5-10H,1-4H3,(H,20,22)(H,21,23,24)
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12.6n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Antagonist activity at rat EP3 receptor expressed in human U2OS cells co-expressing Gqi5 assessed as inhibition of PGE2-induced response after 24 hrs...


ACS Med Chem Lett 1: 316-320 (2010)


Article DOI: 10.1021/ml100077x
BindingDB Entry DOI: 10.7270/Q2BG2Q1F
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor


(Homo sapiens (Human))
BDBM50384446
PNG
(CHEMBL2035509)
Show SMILES CC(C)C1(OC(=O)NC1=O)c1ccc([nH]c1=O)-c1ccc(C)c(C)c1
Show InChI InChI=1S/C19H20N2O4/c1-10(2)19(17(23)21-18(24)25-19)14-7-8-15(20-16(14)22)13-6-5-11(3)12(4)9-13/h5-10H,1-4H3,(H,20,22)(H,21,23,24)
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19.9n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Antagonist activity at human EP3c receptor expressed in human U2OS cells assessed as inhibition of PGE2-induced calcium mobilization after 24 hrs by ...


ACS Med Chem Lett 1: 316-320 (2010)


Article DOI: 10.1021/ml100077x
BindingDB Entry DOI: 10.7270/Q2BG2Q1F
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor


(Homo sapiens (Human))
BDBM50384442
PNG
(CHEMBL2035507)
Show SMILES Oc1[nH]c(=O)oc1-c1ccc([nH]c1=O)-c1ccc2ccccc2c1
Show InChI InChI=1S/C18H12N2O4/c21-16-13(15-17(22)20-18(23)24-15)7-8-14(19-16)12-6-5-10-3-1-2-4-11(10)9-12/h1-9,22H,(H,19,21)(H,20,23)
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200n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Antagonist activity at human EP3c receptor expressed in human U2OS cells assessed as inhibition of PGE2-induced calcium mobilization after 24 hrs by ...


ACS Med Chem Lett 1: 316-320 (2010)


Article DOI: 10.1021/ml100077x
BindingDB Entry DOI: 10.7270/Q2BG2Q1F
More data for this
Ligand-Target Pair
PTGER2


(RAT)
BDBM50384442
PNG
(CHEMBL2035507)
Show SMILES Oc1[nH]c(=O)oc1-c1ccc([nH]c1=O)-c1ccc2ccccc2c1
Show InChI InChI=1S/C18H12N2O4/c21-16-13(15-17(22)20-18(23)24-15)7-8-14(19-16)12-6-5-10-3-1-2-4-11(10)9-12/h1-9,22H,(H,19,21)(H,20,23)
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316n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Antagonist activity at rat EP3 receptor expressed in human U2OS cells co-expressing Gqi5 assessed as inhibition of PGE2-induced response after 24 hrs...


ACS Med Chem Lett 1: 316-320 (2010)


Article DOI: 10.1021/ml100077x
BindingDB Entry DOI: 10.7270/Q2BG2Q1F
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP1 subtype (EP1)


(Homo sapiens (Human))
BDBM50384442
PNG
(CHEMBL2035507)
Show SMILES Oc1[nH]c(=O)oc1-c1ccc([nH]c1=O)-c1ccc2ccccc2c1
Show InChI InChI=1S/C18H12N2O4/c21-16-13(15-17(22)20-18(23)24-15)7-8-14(19-16)12-6-5-10-3-1-2-4-11(10)9-12/h1-9,22H,(H,19,21)(H,20,23)
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>5.01E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Antagonist activity at EP1 receptor in human U2OS cells expressing Gqi5 assessed as inhibition of PGE2-induced response after 24 hrs by FLIPR assay


ACS Med Chem Lett 1: 316-320 (2010)


Article DOI: 10.1021/ml100077x
BindingDB Entry DOI: 10.7270/Q2BG2Q1F
More data for this
Ligand-Target Pair
Arginase


(Plasmodium falciparum)
BDBM50350311
PNG
(CHEMBL1812661)
Show SMILES [NH3+][C@@H](CCCCB(O)O)C([O-])=O |r|
Show InChI InChI=1S/C6H14BNO4/c8-5(6(9)10)3-1-2-4-7(11)12/h5,11-12H,1-4,8H2,(H,9,10)/t5-/m0/s1
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1.00E+4n/an/an/an/an/an/an/an/a



Drexel University

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum arginase using L-arginine as substrate by colorimetric assay


J Med Chem 54: 5432-43 (2011)


Article DOI: 10.1021/jm200443b
BindingDB Entry DOI: 10.7270/Q2TH8N21
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP1 subtype (EP1)


(Homo sapiens (Human))
BDBM50384443
PNG
(CHEMBL1770317)
Show SMILES CC(C)C1(OC(O)=NC1=O)c1ccc([nH]c1=O)-c1ccc2ccccc2c1 |c:6|
Show InChI InChI=1S/C21H18N2O4/c1-12(2)21(19(25)23-20(26)27-21)16-9-10-17(22-18(16)24)15-8-7-13-5-3-4-6-14(13)11-15/h3-12H,1-2H3,(H,22,24)(H,23,25,26)
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>5.01E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Antagonist activity at EP1 receptor in human U2OS cells expressing Gqi5 assessed as inhibition of PGE2-induced response after 24 hrs by FLIPR assay


ACS Med Chem Lett 1: 316-320 (2010)


Article DOI: 10.1021/ml100077x
BindingDB Entry DOI: 10.7270/Q2BG2Q1F
More data for this
Ligand-Target Pair
Arginase


(Plasmodium falciparum)
BDBM50350309
PNG
(CHEMBL1812662)
Show SMILES CC([NH3+])(CCCCB(O)O)C([O-])=O
Show InChI InChI=1S/C7H16BNO4/c1-7(9,6(10)11)4-2-3-5-8(12)13/h12-13H,2-5,9H2,1H3,(H,10,11)
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2.60E+5n/an/an/an/an/an/an/an/a



Drexel University

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum arginase using L-arginine as substrate by colorimetric assay


J Med Chem 54: 5432-43 (2011)


Article DOI: 10.1021/jm200443b
BindingDB Entry DOI: 10.7270/Q2TH8N21
More data for this
Ligand-Target Pair
Arginase


(Plasmodium falciparum)
BDBM50350310
PNG
(CHEMBL1812663)
Show SMILES [NH3+]C(CCCCB(O)O)(C(F)F)C([O-])=O
Show InChI InChI=1S/C7H14BF2NO4/c9-5(10)7(11,6(12)13)3-1-2-4-8(14)15/h5,14-15H,1-4,11H2,(H,12,13)
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2.00E+6n/an/an/an/an/an/an/an/a



Drexel University

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum arginase using L-arginine as substrate by colorimetric assay


J Med Chem 54: 5432-43 (2011)


Article DOI: 10.1021/jm200443b
BindingDB Entry DOI: 10.7270/Q2TH8N21
More data for this
Ligand-Target Pair
Oligopeptide transporter small intestine isoform


(Homo sapiens (Human))
BDBM50418932
PNG
(CHEMBL1807354)
Show SMILES [NH3+][C@@H](Cc1ccccc1)C(=O)C[C@@H](COC(=O)c1ccccc1)C(=O)N[C@@H](C1CCCCC1)C(O)=O |r|
Show InChI InChI=1S/C28H34N2O6/c29-23(16-19-10-4-1-5-11-19)24(31)17-22(18-36-28(35)21-14-8-3-9-15-21)26(32)30-25(27(33)34)20-12-6-2-7-13-20/h1,3-5,8-11,14-15,20,22-23,25H,2,6-7,12-13,16-18,29H2,(H,30,32)(H,33,34)/p+1/t22-,23-,25-/m0/s1
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4.68E+7n/an/an/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Binding affinity to PEPT1 in human Caco2 cells assessed as inhibition of [14C]Gly-Sar apical uptake after 5 mins by liquid scintillation counting


Bioorg Med Chem Lett 21: 4597-601 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.108
BindingDB Entry DOI: 10.7270/Q2VM4DHS
More data for this
Ligand-Target Pair
Oligopeptide transporter small intestine isoform


(Homo sapiens (Human))
BDBM50418933
PNG
(CHEMBL1807356)
Show SMILES CCC[C@H](NC(=O)[C@H](COC(=O)c1ccccc1)NC(=O)[C@@H]([NH3+])Cc1ccccc1)C(O)=O |r|
Show InChI InChI=1S/C24H29N3O6/c1-2-9-19(23(30)31)26-22(29)20(15-33-24(32)17-12-7-4-8-13-17)27-21(28)18(25)14-16-10-5-3-6-11-16/h3-8,10-13,18-20H,2,9,14-15,25H2,1H3,(H,26,29)(H,27,28)(H,30,31)/p+1/t18-,19-,20-/m0/s1
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1.23E+8n/an/an/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Binding affinity to PEPT1 in human Caco2 cells assessed as inhibition of [14C]Gly-Sar apical uptake after 5 mins by liquid scintillation counting


Bioorg Med Chem Lett 21: 4597-601 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.108
BindingDB Entry DOI: 10.7270/Q2VM4DHS
More data for this
Ligand-Target Pair
Oligopeptide transporter small intestine isoform


(Homo sapiens (Human))
BDBM50418934
PNG
(CHEMBL1807357)
Show SMILES [NH3+][C@@H](Cc1ccccc1)C(=O)N[C@@H](COC(=O)c1ccccc1)C(=O)N[C@@H](C1CCCCC1)C(O)=O |r|
Show InChI InChI=1S/C27H33N3O6/c28-21(16-18-10-4-1-5-11-18)24(31)29-22(17-36-27(35)20-14-8-3-9-15-20)25(32)30-23(26(33)34)19-12-6-2-7-13-19/h1,3-5,8-11,14-15,19,21-23H,2,6-7,12-13,16-17,28H2,(H,29,31)(H,30,32)(H,33,34)/p+1/t21-,22-,23-/m0/s1
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2.45E+8n/an/an/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Binding affinity to PEPT1 in human Caco2 cells assessed as inhibition of [14C]Gly-Sar apical uptake after 5 mins by liquid scintillation counting


Bioorg Med Chem Lett 21: 4597-601 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.108
BindingDB Entry DOI: 10.7270/Q2VM4DHS
More data for this
Ligand-Target Pair
Oligopeptide transporter small intestine isoform


(Homo sapiens (Human))
BDBM50418935
PNG
(CHEMBL1807353)
Show SMILES CCC[C@H](NC(=O)[C@H](COC(=O)c1ccccc1)CC(=O)[C@@H]([NH3+])Cc1ccccc1)C(O)=O |r|
Show InChI InChI=1S/C25H30N2O6/c1-2-9-21(24(30)31)27-23(29)19(16-33-25(32)18-12-7-4-8-13-18)15-22(28)20(26)14-17-10-5-3-6-11-17/h3-8,10-13,19-21H,2,9,14-16,26H2,1H3,(H,27,29)(H,30,31)/p+1/t19-,20-,21-/m0/s1
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2.51E+8n/an/an/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Binding affinity to PEPT1 in human Caco2 cells assessed as inhibition of [14C]Gly-Sar apical uptake after 5 mins by liquid scintillation counting


Bioorg Med Chem Lett 21: 4597-601 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.108
BindingDB Entry DOI: 10.7270/Q2VM4DHS
More data for this
Ligand-Target Pair
Oligopeptide transporter small intestine isoform


(Homo sapiens (Human))
BDBM50418931
PNG
(CHEMBL1807351)
Show SMILES C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1ccccc1)C(O)=O |r|
Show InChI InChI=1S/C15H21N3O5/c1-9(15(22)23)17-14(21)12(8-19)18-13(20)11(16)7-10-5-3-2-4-6-10/h2-6,9,11-12,19H,7-8,16H2,1H3,(H,17,21)(H,18,20)(H,22,23)/t9-,11-,12-/m0/s1
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2.57E+8n/an/an/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Binding affinity to PEPT1 in human Caco2 cells assessed as inhibition of [14C]Gly-Sar apical uptake after 5 mins by liquid scintillation counting


Bioorg Med Chem Lett 21: 4597-601 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.108
BindingDB Entry DOI: 10.7270/Q2VM4DHS
More data for this
Ligand-Target Pair
Oligopeptide transporter small intestine isoform


(Homo sapiens (Human))
BDBM50418936
PNG
(CHEMBL1807352)
Show SMILES C[C@H](NC(=O)[C@H](COC(=O)c1ccccc1)CC(=O)[C@@H]([NH3+])Cc1ccccc1)C(O)=O |r|
Show InChI InChI=1S/C23H26N2O6/c1-15(22(28)29)25-21(27)18(14-31-23(30)17-10-6-3-7-11-17)13-20(26)19(24)12-16-8-4-2-5-9-16/h2-11,15,18-19H,12-14,24H2,1H3,(H,25,27)(H,28,29)/p+1/t15-,18-,19-/m0/s1
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3.24E+8n/an/an/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Binding affinity to PEPT1 in human Caco2 cells assessed as inhibition of [14C]Gly-Sar apical uptake after 5 mins by liquid scintillation counting


Bioorg Med Chem Lett 21: 4597-601 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.108
BindingDB Entry DOI: 10.7270/Q2VM4DHS
More data for this
Ligand-Target Pair
Vanilloid receptor


(Rattus norvegicus)
BDBM50232815
PNG
(CHEMBL4104743)
Show SMILES CCOc1ccc2c(C(=O)NC3(CC3)c3ccccc3)c(CN3CCC(CC3)N3CCCCC3)c(nc2c1)-c1cccc(c1)C(F)(F)F
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GlaxoSmithKline

Curated by ChEMBL




ACS Med Chem Lett 8: 549-554 (2017)


BindingDB Entry DOI: 10.7270/Q2HD7XWW
More data for this
Ligand-Target Pair
Vanilloid receptor


(Rattus norvegicus)
BDBM50232797
PNG
(CHEMBL4073922)
Show SMILES FC(F)(F)c1cccc(c1)-c1nc2cc(Br)ccc2c(C(=O)NC2(CC2)c2ccccc2)c1CN1CCC(CC1)N1CCCCC1
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GlaxoSmithKline

Curated by ChEMBL




ACS Med Chem Lett 8: 549-554 (2017)


BindingDB Entry DOI: 10.7270/Q2HD7XWW
More data for this
Ligand-Target Pair
Vanilloid receptor


(Rattus norvegicus)
BDBM50232813
PNG
(CHEMBL4097859)
Show SMILES FC(F)(F)c1cccc(c1)-c1nc2ccccc2c(C(=O)NC2(CC2)c2ccccc2)c1CN1CCC(CC1)N1CCCCC1
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GlaxoSmithKline

Curated by ChEMBL




ACS Med Chem Lett 8: 549-554 (2017)


BindingDB Entry DOI: 10.7270/Q2HD7XWW
More data for this
Ligand-Target Pair
Vanilloid receptor


(Rattus norvegicus)
BDBM50232796
PNG
(CHEMBL4094483)
Show SMILES COc1ccc2c(C(=O)NC3(CC3)c3ccccc3)c(CN3CCC(CC3)N3CCCCC3)c(nc2c1)-c1cccc(c1)C(F)(F)F
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GlaxoSmithKline

Curated by ChEMBL




ACS Med Chem Lett 8: 549-554 (2017)


BindingDB Entry DOI: 10.7270/Q2HD7XWW
More data for this
Ligand-Target Pair
Vanilloid receptor


(Rattus norvegicus)
BDBM50232800
PNG
(CHEMBL4103166)
Show SMILES FC(F)(F)[C@H](NC(=O)c1c(CN2CCC(CC2)N2CCCCC2)c(nc2ccc(Br)cc12)-c1cccc(c1)C(F)(F)F)c1ccccc1 |r|
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GlaxoSmithKline

Curated by ChEMBL




ACS Med Chem Lett 8: 549-554 (2017)


BindingDB Entry DOI: 10.7270/Q2HD7XWW
More data for this
Ligand-Target Pair
Vanilloid receptor


(Rattus norvegicus)
BDBM50232790
PNG
(CHEMBL4084542)
Show SMILES C[C@H](NC(=O)c1c(CN2CCC(CC2)N2CCCCC2)c(nc2ccccc12)-c1cccc(c1)C(F)(F)F)c1ccccc1 |r|
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GlaxoSmithKline

Curated by ChEMBL




ACS Med Chem Lett 8: 549-554 (2017)


BindingDB Entry DOI: 10.7270/Q2HD7XWW
More data for this
Ligand-Target Pair
Vanilloid receptor


(Rattus norvegicus)
BDBM50232804
PNG
(CHEMBL4087716)
Show SMILES FC(F)(F)[C@H](NC(=O)c1c(CN2CCC(CC2)N2CCCCC2)c(nc2ccccc12)-c1cccc(c1)C(F)(F)F)c1ccccc1 |r|
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GlaxoSmithKline

Curated by ChEMBL




ACS Med Chem Lett 8: 549-554 (2017)


BindingDB Entry DOI: 10.7270/Q2HD7XWW
More data for this
Ligand-Target Pair
Vanilloid receptor


(Rattus norvegicus)
BDBM50232803
PNG
(CHEMBL4068023)
Show SMILES CCOc1ccc2c(C(=O)N[C@H](c3ccccc3)C(F)(F)F)c(CN3CCC(CC3)N3CCCCC3)c(nc2c1)-c1cccc(c1)C(F)(F)F |r|
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GlaxoSmithKline

Curated by ChEMBL




ACS Med Chem Lett 8: 549-554 (2017)


BindingDB Entry DOI: 10.7270/Q2HD7XWW
More data for this
Ligand-Target Pair
Vanilloid receptor


(Rattus norvegicus)
BDBM50232799
PNG
(CHEMBL4078886)
Show SMILES FC(F)(F)[C@H](NC(=O)c1c(CN2CCC(CC2)N2CCCCC2)c(nc2cc(Br)ccc12)-c1cccc(c1)C(F)(F)F)c1ccccc1 |r|
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GlaxoSmithKline

Curated by ChEMBL




ACS Med Chem Lett 8: 549-554 (2017)


BindingDB Entry DOI: 10.7270/Q2HD7XWW
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 4 (TRPV4)


(Homo sapiens (Human))
BDBM50426532
PNG
(CHEMBL2323936)
Show SMILES CC(C)Nc1nc2c(C(=O)N(C)C)c(Cl)c(Cl)cc2n1C1CCN(CC1)c1ccc(cc1)C1(CCOCC1)C#N
Show InChI InChI=1S/C30H36Cl2N6O2/c1-19(2)34-29-35-27-24(17-23(31)26(32)25(27)28(39)36(3)4)38(29)22-9-13-37(14-10-22)21-7-5-20(6-8-21)30(18-33)11-15-40-16-12-30/h5-8,17,19,22H,9-16H2,1-4H3,(H,34,35)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant TRPV4 expressed in BacMam virus infected HEK MSRII cells assessed as inhibition of GSK1016790A-induced calci...


ACS Med Chem Lett 4: 293-6 (2013)


Article DOI: 10.1021/ml300449k
BindingDB Entry DOI: 10.7270/Q2VT1TDB
More data for this
Ligand-Target Pair
Vanilloid receptor


(Rattus norvegicus)
BDBM50232809
PNG
(CHEMBL4065154)
Show SMILES C[C@H](NC(=O)c1c(CN2CCC(CC2)N2CCOCC2)c(nc2ccccc12)-c1cccc(c1)C(F)(F)F)c1ccccc1 |r|
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GlaxoSmithKline

Curated by ChEMBL




ACS Med Chem Lett 8: 549-554 (2017)


BindingDB Entry DOI: 10.7270/Q2HD7XWW
More data for this
Ligand-Target Pair
Vanilloid receptor


(Rattus norvegicus)
BDBM50232798
PNG
(CHEMBL4095413)
Show SMILES COc1ccc2c(C(=O)N[C@H](c3ccccc3)C(F)(F)F)c(CN3CCC(CC3)N3CCCCC3)c(nc2c1)-c1cccc(c1)C(F)(F)F |r|
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GlaxoSmithKline

Curated by ChEMBL




ACS Med Chem Lett 8: 549-554 (2017)


BindingDB Entry DOI: 10.7270/Q2HD7XWW
More data for this
Ligand-Target Pair
Vanilloid receptor


(Rattus norvegicus)
BDBM50232805
PNG
(CHEMBL4069979)
Show SMILES CC[C@H](NC(=O)c1c(CN2CCC(CC2)N2CCCCC2)c(nc2ccccc12)-c1cccc(c1)C(F)(F)F)c1ccccc1 |r|
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GlaxoSmithKline

Curated by ChEMBL




ACS Med Chem Lett 8: 549-554 (2017)


BindingDB Entry DOI: 10.7270/Q2HD7XWW
More data for this
Ligand-Target Pair
Vanilloid receptor


(Rattus norvegicus)
BDBM50232791
PNG
(CHEMBL4062863)
Show SMILES C[C@H](NC(=O)c1c(CN2CCC(CC2)N2CCCCC2)c(nc2ccccc12)-c1cccc(Cl)c1)c1ccccc1 |r|
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GlaxoSmithKline

Curated by ChEMBL




ACS Med Chem Lett 8: 549-554 (2017)


BindingDB Entry DOI: 10.7270/Q2HD7XWW
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM50232795
PNG
(CHEMBL4092276)
Show SMILES C[C@H](NC(=O)c1c(CN2CCC(CC2)N2CCCCC2)c(nc2ccccc12)-c1ccccc1)c1ccccc1 |r|
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GlaxoSmithKline

Curated by ChEMBL




ACS Med Chem Lett 8: 549-554 (2017)


BindingDB Entry DOI: 10.7270/Q2HD7XWW
More data for this
Ligand-Target Pair
Vanilloid receptor


(Rattus norvegicus)
BDBM50232802
PNG
(CHEMBL4105593)
Show SMILES FC(F)(F)[C@@H](NC(=O)c1c(CN2CCC(CC2)N2CCCCC2)c(nc2ccccc12)-c1cccc(c1)C(F)(F)F)c1ccccc1 |r|
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GlaxoSmithKline

Curated by ChEMBL




ACS Med Chem Lett 8: 549-554 (2017)


BindingDB Entry DOI: 10.7270/Q2HD7XWW
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 4


(Homo sapiens (Human))
BDBM50232803
PNG
(CHEMBL4068023)
Show SMILES CCOc1ccc2c(C(=O)N[C@H](c3ccccc3)C(F)(F)F)c(CN3CCC(CC3)N3CCCCC3)c(nc2c1)-c1cccc(c1)C(F)(F)F |r|
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GlaxoSmithKline

Curated by ChEMBL




ACS Med Chem Lett 8: 549-554 (2017)


BindingDB Entry DOI: 10.7270/Q2HD7XWW
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 4 (TRPV4)


(Homo sapiens (Human))
BDBM50426535
PNG
(CHEMBL2323945)
Show SMILES CC(C)Nc1nc2c(C(=O)N(C)C)c(Cl)c(Cl)cc2n1C1CCN(CC1)c1ccc(OC(C)C)cc1
Show InChI InChI=1S/C27H35Cl2N5O2/c1-16(2)30-27-31-25-22(15-21(28)24(29)23(25)26(35)32(5)6)34(27)19-11-13-33(14-12-19)18-7-9-20(10-8-18)36-17(3)4/h7-10,15-17,19H,11-14H2,1-6H3,(H,30,31)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant TRPV4 expressed in BacMam virus infected HEK MSRII cells assessed as inhibition of GSK1016790A-induced calci...


ACS Med Chem Lett 4: 293-6 (2013)


Article DOI: 10.1021/ml300449k
BindingDB Entry DOI: 10.7270/Q2VT1TDB
More data for this
Ligand-Target Pair
Vanilloid receptor


(Rattus norvegicus)
BDBM50232811
PNG
(CHEMBL4105323)
Show SMILES C[C@H](NC(=O)c1c(CN2CCC(CC2)N2CCCCC2)c(nc2ccccc12)-c1cccc(C)c1)c1ccccc1 |r|
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GlaxoSmithKline

Curated by ChEMBL




ACS Med Chem Lett 8: 549-554 (2017)


BindingDB Entry DOI: 10.7270/Q2HD7XWW
More data for this
Ligand-Target Pair
Vanilloid receptor


(Rattus norvegicus)
BDBM50232793
PNG
(CHEMBL4100026)
Show SMILES C[C@H](NC(=O)c1c(CN2CCC(CC2)N2CCCCC2)c(nc2ccccc12)-c1ccc(cc1)C(F)(F)F)c1ccccc1 |r|
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GlaxoSmithKline

Curated by ChEMBL




ACS Med Chem Lett 8: 549-554 (2017)


BindingDB Entry DOI: 10.7270/Q2HD7XWW
More data for this
Ligand-Target Pair
Vanilloid receptor


(Rattus norvegicus)
BDBM50232794
PNG
(CHEMBL4082016)
Show SMILES C[C@H](NC(=O)c1c(CN2CCC(CC2)N2CCCCC2)c(nc2ccccc12)-c1ccc(Cl)cc1)c1ccccc1 |r|
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GlaxoSmithKline

Curated by ChEMBL




ACS Med Chem Lett 8: 549-554 (2017)


BindingDB Entry DOI: 10.7270/Q2HD7XWW
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 4 (TRPV4)


(Homo sapiens (Human))
BDBM50426534
PNG
(CHEMBL2323944)
Show SMILES COC(=O)C(C)(C)c1ccc(cc1)N1CCC(CC1)n1c(NC(C)C)nc2c(C(=O)N(C)C)c(Cl)c(Cl)cc12
Show InChI InChI=1S/C29H37Cl2N5O3/c1-17(2)32-28-33-25-22(16-21(30)24(31)23(25)26(37)34(5)6)36(28)20-12-14-35(15-13-20)19-10-8-18(9-11-19)29(3,4)27(38)39-7/h8-11,16-17,20H,12-15H2,1-7H3,(H,32,33)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant TRPV4 expressed in BacMam virus infected HEK MSRII cells assessed as inhibition of GSK1016790A-induced calci...


ACS Med Chem Lett 4: 293-6 (2013)


Article DOI: 10.1021/ml300449k
BindingDB Entry DOI: 10.7270/Q2VT1TDB
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 4


(Mus musculus)
BDBM50192821
PNG
(CHEMBL2133556)
Show SMILES Cc1c(cc(-c2ccccc2)n1CCCN1CCOCC1)C(=O)Nc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C26H28F3N3O2/c1-19-23(25(33)30-22-10-5-9-21(17-22)26(27,28)29)18-24(20-7-3-2-4-8-20)32(19)12-6-11-31-13-15-34-16-14-31/h2-5,7-10,17-18H,6,11-16H2,1H3,(H,30,33)
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GlaxoSmithKline

Curated by ChEMBL




ACS Med Chem Lett 8: 549-554 (2017)


BindingDB Entry DOI: 10.7270/Q2HD7XWW
More data for this
Ligand-Target Pair
Vanilloid receptor


(Rattus norvegicus)
BDBM50232816
PNG
(CHEMBL4097174)
Show SMILES CC(C)[C@H](NC(=O)c1c(CN2CCC(CC2)N2CCCCC2)c(nc2ccccc12)-c1cccc(c1)C(F)(F)F)c1ccccc1 |r|
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GlaxoSmithKline

Curated by ChEMBL




ACS Med Chem Lett 8: 549-554 (2017)


BindingDB Entry DOI: 10.7270/Q2HD7XWW
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 4 (TRPV4)


(Homo sapiens (Human))
BDBM50426531
PNG
(CHEMBL2323935)
Show SMILES CC(C)Nc1nc2c(C(=O)N(C)C)c(Cl)c(Cl)cc2n1C1CCN(CC1)c1ccc(cc1)C(C)(C)C#N
Show InChI InChI=1S/C28H34Cl2N6O/c1-17(2)32-27-33-25-22(15-21(29)24(30)23(25)26(37)34(5)6)36(27)20-11-13-35(14-12-20)19-9-7-18(8-10-19)28(3,4)16-31/h7-10,15,17,20H,11-14H2,1-6H3,(H,32,33)
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n/an/a 32n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant TRPV4 expressed in BacMam virus infected HEK MSRII cells assessed as inhibition of GSK1016790A-induced calci...


ACS Med Chem Lett 4: 293-6 (2013)


Article DOI: 10.1021/ml300449k
BindingDB Entry DOI: 10.7270/Q2VT1TDB
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 4 (TRPV4)


(Homo sapiens (Human))
BDBM50426536
PNG
(CHEMBL2323946)
Show SMILES CC(C)Nc1nc2c(C(=O)N(C)C)c(Cl)c(Cl)cc2n1C1CCN(CC1)c1ccc(cc1)C1CCCCC1
Show InChI InChI=1S/C30H39Cl2N5O/c1-19(2)33-30-34-28-25(18-24(31)27(32)26(28)29(38)35(3)4)37(30)23-14-16-36(17-15-23)22-12-10-21(11-13-22)20-8-6-5-7-9-20/h10-13,18-20,23H,5-9,14-17H2,1-4H3,(H,33,34)
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n/an/a 32n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant TRPV4 expressed in BacMam virus infected HEK MSRII cells assessed as inhibition of GSK1016790A-induced calci...


ACS Med Chem Lett 4: 293-6 (2013)


Article DOI: 10.1021/ml300449k
BindingDB Entry DOI: 10.7270/Q2VT1TDB
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 4


(Rattus norvegicus)
BDBM50426531
PNG
(CHEMBL2323935)
Show SMILES CC(C)Nc1nc2c(C(=O)N(C)C)c(Cl)c(Cl)cc2n1C1CCN(CC1)c1ccc(cc1)C(C)(C)C#N
Show InChI InChI=1S/C28H34Cl2N6O/c1-17(2)32-27-33-25-22(15-21(29)24(30)23(25)26(37)34(5)6)36(27)20-11-13-35(14-12-20)19-9-7-18(8-10-19)28(3,4)16-31/h7-10,15,17,20H,11-14H2,1-6H3,(H,32,33)
PDB
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n/an/a 32n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at rat TRPV4


ACS Med Chem Lett 4: 293-6 (2013)


Article DOI: 10.1021/ml300449k
BindingDB Entry DOI: 10.7270/Q2VT1TDB
More data for this
Ligand-Target Pair
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