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Compile Data Set for Download or QSAR

Found 325 hits with Last Name = 'murphy' and Initial = 'ba'   
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
Lysosomal Pro-X carboxypeptidase


(Mus musculus)
BDBM50364689
PNG
(CHEMBL1951478)
Show SMILES [O-][n+]1ccc(Cl)cc1C1OC2(CCN(CC2)S(=O)(=O)c2ccc(cn2)C(F)(F)F)c2ccccc12
Show InChI InChI=1S/C23H19ClF3N3O4S/c24-16-7-10-30(31)19(13-16)21-17-3-1-2-4-18(17)22(34-21)8-11-29(12-9-22)35(32,33)20-6-5-15(14-28-20)23(25,26)27/h1-7,10,13-14,21H,8-9,11-12H2
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n/an/a 0.110n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of mouse PrCP


Bioorg Med Chem Lett 22: 1550-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.002
BindingDB Entry DOI: 10.7270/Q2JS9QXQ
More data for this
Ligand-Target Pair
Lysosomal Pro-X carboxypeptidase


(Mus musculus)
BDBM50364676
PNG
(CHEMBL1951465 | US8785634, 1)
Show SMILES FC(F)(F)Oc1ccc(CN2CCC3(CC2)OC(c2ccccc32)c2cc(Cl)ccn2)cc1
Show InChI InChI=1S/C25H22ClF3N2O2/c26-18-9-12-30-22(15-18)23-20-3-1-2-4-21(20)24(33-23)10-13-31(14-11-24)16-17-5-7-19(8-6-17)32-25(27,28)29/h1-9,12,15,23H,10-11,13-14,16H2
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n/an/a 0.180n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of mouse PrCP


Bioorg Med Chem Lett 22: 1550-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.002
BindingDB Entry DOI: 10.7270/Q2JS9QXQ
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))
BDBM50323836
PNG
(3-(3-(trifluoromethyl)pyridin-2-yl)-N-(5-(trifluor...)
Show SMILES FC(F)(F)c1ccc(Nc2ccnc3nc(cnc23)-c2ncccc2C(F)(F)F)nc1
Show InChI InChI=1S/C19H10F6N6/c20-18(21,22)10-3-4-14(28-8-10)30-12-5-7-27-17-16(12)29-9-13(31-17)15-11(19(23,24)25)2-1-6-26-15/h1-9H,(H,27,28,30,31)
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n/an/a 0.200n/an/an/an/an/an/a



Neurogen Corporation

Curated by ChEMBL


Assay Description
Antagonist activity at human TRPV1 assessed as inhibition of capsaicin-induced receptor activation by FLIPR assay


Bioorg Med Chem Lett 20: 4359-63 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.069
BindingDB Entry DOI: 10.7270/Q2959HRM
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))
BDBM50315610
PNG
((4-Trifluoromethylphenyl)-[7-(3-trifluoromethylpyr...)
Show SMILES FC(F)(F)c1ccc(Nc2ncnc3nc(cnc23)-c2ncccc2C(F)(F)F)cc1
Show InChI InChI=1S/C19H10F6N6/c20-18(21,22)10-3-5-11(6-4-10)30-16-15-17(29-9-28-16)31-13(8-27-15)14-12(19(23,24)25)2-1-7-26-14/h1-9H,(H,28,29,30,31)
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n/an/a 0.210n/an/an/an/an/an/a



Neurogen Corporation

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant TRPV1 expressed in HEK293 cells assessed as inhibition of capsazepine-induced calcium mobilization by FLIPR ...


J Med Chem 53: 3330-48 (2010)


Article DOI: 10.1021/jm100051g
BindingDB Entry DOI: 10.7270/Q2474BTP
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))
BDBM50315616
PNG
(3-[3-(Trifluoromethyl)pyridin-2-yl]-N-[5-(trifluor...)
Show SMILES FC(F)(F)c1ccc(Nc2ccnc3nc(cnc23)-c2ncccc2C(F)(F)F)cc1
Show InChI InChI=1S/C20H11F6N5/c21-19(22,23)11-3-5-12(6-4-11)30-14-7-9-28-18-17(14)29-10-15(31-18)16-13(20(24,25)26)2-1-8-27-16/h1-10H,(H,28,30,31)
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n/an/a 0.230n/an/an/an/an/an/a



Neurogen Corporation

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant TRPV1 expressed in HEK293 cells assessed as inhibition of capsazepine-induced calcium mobilization by FLIPR ...


J Med Chem 53: 3330-48 (2010)


Article DOI: 10.1021/jm100051g
BindingDB Entry DOI: 10.7270/Q2474BTP
More data for this
Ligand-Target Pair
Lysosomal Pro-X carboxypeptidase


(Mus musculus)
BDBM50364685
PNG
(CHEMBL1951474)
Show SMILES CC(N1CCC2(CC1)OC(c1ccccc21)c1cc(Cl)cc(Cl)c1)c1ccc(F)cn1
Show InChI InChI=1S/C25H23Cl2FN2O/c1-16(23-7-6-20(28)15-29-23)30-10-8-25(9-11-30)22-5-3-2-4-21(22)24(31-25)17-12-18(26)14-19(27)13-17/h2-7,12-16,24H,8-11H2,1H3
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n/an/a 0.310n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of mouse PrCP


Bioorg Med Chem Lett 22: 1550-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.002
BindingDB Entry DOI: 10.7270/Q2JS9QXQ
More data for this
Ligand-Target Pair
Lysosomal Pro-X carboxypeptidase


(Mus musculus)
BDBM50364679
PNG
(CHEMBL1951468 | US8785634, 2)
Show SMILES [O-][n+]1ccc(Cl)cc1C1OC2(CCN(Cc3ccc(OC(F)(F)F)cc3)CC2)c2ccccc12
Show InChI InChI=1S/C25H22ClF3N2O3/c26-18-9-12-31(32)22(15-18)23-20-3-1-2-4-21(20)24(34-23)10-13-30(14-11-24)16-17-5-7-19(8-6-17)33-25(27,28)29/h1-9,12,15,23H,10-11,13-14,16H2
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n/an/a 0.380n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of mouse PrCP


Bioorg Med Chem Lett 22: 1550-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.002
BindingDB Entry DOI: 10.7270/Q2JS9QXQ
More data for this
Ligand-Target Pair
Lysosomal Pro-X carboxypeptidase


(Mus musculus)
BDBM50364687
PNG
(CHEMBL1951476 | US8785634, 8)
Show SMILES CC(C)(N1CCC2(CC1)OC(c1cccnc21)c1cc(Cl)ccn1)c1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C26H25ClF3N3O2/c1-24(2,17-5-7-19(8-6-17)34-26(28,29)30)33-14-10-25(11-15-33)23-20(4-3-12-32-23)22(35-25)21-16-18(27)9-13-31-21/h3-9,12-13,16,22H,10-11,14-15H2,1-2H3
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n/an/a 0.390n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of mouse PrCP


Bioorg Med Chem Lett 22: 1550-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.002
BindingDB Entry DOI: 10.7270/Q2JS9QXQ
More data for this
Ligand-Target Pair
Prolylcarboxypeptidase (PRCP)


(Homo sapiens (Human))
BDBM50364676
PNG
(CHEMBL1951465 | US8785634, 1)
Show SMILES FC(F)(F)Oc1ccc(CN2CCC3(CC2)OC(c2ccccc32)c2cc(Cl)ccn2)cc1
Show InChI InChI=1S/C25H22ClF3N2O2/c26-18-9-12-30-22(15-18)23-20-3-1-2-4-21(20)24(33-23)10-13-31(14-11-24)16-17-5-7-19(8-6-17)32-25(27,28)29/h1-9,12,15,23H,10-11,13-14,16H2
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n/an/a 0.440n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human PrCP


Bioorg Med Chem Lett 22: 1550-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.002
BindingDB Entry DOI: 10.7270/Q2JS9QXQ
More data for this
Ligand-Target Pair
Prolylcarboxypeptidase (PRCP)


(Homo sapiens (Human))
BDBM50364687
PNG
(CHEMBL1951476 | US8785634, 8)
Show SMILES CC(C)(N1CCC2(CC1)OC(c1cccnc21)c1cc(Cl)ccn1)c1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C26H25ClF3N3O2/c1-24(2,17-5-7-19(8-6-17)34-26(28,29)30)33-14-10-25(11-15-33)23-20(4-3-12-32-23)22(35-25)21-16-18(27)9-13-31-21/h3-9,12-13,16,22H,10-11,14-15H2,1-2H3
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n/an/a 0.490n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human PrCP


Bioorg Med Chem Lett 22: 1550-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.002
BindingDB Entry DOI: 10.7270/Q2JS9QXQ
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))
BDBM50315608
PNG
((4-Trifluoromethylphenyl)-[7-(3-trifluoromethylpyr...)
Show SMILES FC(F)(F)c1ccc(Nc2ncnc3cc(cnc23)-c2ncccc2C(F)(F)F)cc1
Show InChI InChI=1S/C20H11F6N5/c21-19(22,23)12-3-5-13(6-4-12)31-18-17-15(29-10-30-18)8-11(9-28-17)16-14(20(24,25)26)2-1-7-27-16/h1-10H,(H,29,30,31)
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n/an/a 0.630n/an/an/an/an/an/a



Neurogen Corporation

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant TRPV1 expressed in HEK293 cells assessed as inhibition of capsazepine-induced calcium mobilization by FLIPR ...


J Med Chem 53: 3330-48 (2010)


Article DOI: 10.1021/jm100051g
BindingDB Entry DOI: 10.7270/Q2474BTP
More data for this
Ligand-Target Pair
Lysosomal Pro-X carboxypeptidase


(Mus musculus)
BDBM50364669
PNG
(CHEMBL1951458)
Show SMILES FC(F)(F)c1ccc(CN2CCC3(CC2)OC(c2ccccc32)c2cc(Cl)cc(Cl)c2)nc1
Show InChI InChI=1S/C25H21Cl2F3N2O/c26-18-11-16(12-19(27)13-18)23-21-3-1-2-4-22(21)24(33-23)7-9-32(10-8-24)15-20-6-5-17(14-31-20)25(28,29)30/h1-6,11-14,23H,7-10,15H2
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n/an/a 0.710n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of mouse PrCP


Bioorg Med Chem Lett 22: 1550-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.002
BindingDB Entry DOI: 10.7270/Q2JS9QXQ
More data for this
Ligand-Target Pair
Prolylcarboxypeptidase (PRCP)


(Homo sapiens (Human))
BDBM50364685
PNG
(CHEMBL1951474)
Show SMILES CC(N1CCC2(CC1)OC(c1ccccc21)c1cc(Cl)cc(Cl)c1)c1ccc(F)cn1
Show InChI InChI=1S/C25H23Cl2FN2O/c1-16(23-7-6-20(28)15-29-23)30-10-8-25(9-11-30)22-5-3-2-4-21(22)24(31-25)17-12-18(26)14-19(27)13-17/h2-7,12-16,24H,8-11H2,1H3
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n/an/a 0.730n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human PrCP


Bioorg Med Chem Lett 22: 1550-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.002
BindingDB Entry DOI: 10.7270/Q2JS9QXQ
More data for this
Ligand-Target Pair
Prolylcarboxypeptidase (PRCP)


(Homo sapiens (Human))
BDBM50364689
PNG
(CHEMBL1951478)
Show SMILES [O-][n+]1ccc(Cl)cc1C1OC2(CCN(CC2)S(=O)(=O)c2ccc(cn2)C(F)(F)F)c2ccccc12
Show InChI InChI=1S/C23H19ClF3N3O4S/c24-16-7-10-30(31)19(13-16)21-17-3-1-2-4-18(17)22(34-21)8-11-29(12-9-22)35(32,33)20-6-5-15(14-28-20)23(25,26)27/h1-7,10,13-14,21H,8-9,11-12H2
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n/an/a 0.780n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human PrCP


Bioorg Med Chem Lett 22: 1550-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.002
BindingDB Entry DOI: 10.7270/Q2JS9QXQ
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))
BDBM50323839
PNG
(5-(trifluoromethyl)-6-(8-(5-(trifluoromethyl)pyrid...)
Show SMILES NC(=O)c1cnc(-c2cnc3c(Nc4ccc(cn4)C(F)(F)F)ccnc3n2)c(c1)C(F)(F)F
Show InChI InChI=1S/C20H11F6N7O/c21-19(22,23)10-1-2-14(29-7-10)32-12-3-4-28-18-16(12)31-8-13(33-18)15-11(20(24,25)26)5-9(6-30-15)17(27)34/h1-8H,(H2,27,34)(H,28,29,32,33)
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n/an/a 0.800n/an/an/an/an/an/a



Neurogen Corporation

Curated by ChEMBL


Assay Description
Antagonist activity at human TRPV1 assessed as inhibition of capsaicin-induced receptor activation by FLIPR assay


Bioorg Med Chem Lett 20: 4359-63 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.069
BindingDB Entry DOI: 10.7270/Q2959HRM
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))
BDBM50315609
PNG
((4-Trifluoromethylphenyl)-[7-(3-trifluoromethylpyr...)
Show SMILES FC(F)(F)c1ccc(Nc2ncnc3nc(ccc23)-c2ncccc2C(F)(F)F)cc1
Show InChI InChI=1S/C20H11F6N5/c21-19(22,23)11-3-5-12(6-4-11)30-17-13-7-8-15(31-18(13)29-10-28-17)16-14(20(24,25)26)2-1-9-27-16/h1-10H,(H,28,29,30,31)
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n/an/a 0.830n/an/an/an/an/an/a



Neurogen Corporation

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant TRPV1 expressed in HEK293 cells assessed as inhibition of capsazepine-induced calcium mobilization by FLIPR ...


J Med Chem 53: 3330-48 (2010)


Article DOI: 10.1021/jm100051g
BindingDB Entry DOI: 10.7270/Q2474BTP
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))
BDBM50273167
PNG
((5-Trifluoromethylpyridin-2-yl)-[7-(3-trifluoromet...)
Show SMILES FC(F)(F)c1ccc(Nc2ncnc3cc(ccc23)-c2ncccc2C(F)(F)F)nc1
Show InChI InChI=1S/C20H11F6N5/c21-19(22,23)12-4-6-16(28-9-12)31-18-13-5-3-11(8-15(13)29-10-30-18)17-14(20(24,25)26)2-1-7-27-17/h1-10H,(H,28,29,30,31)
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n/an/a 0.850n/an/an/an/an/an/a



Neurogen Corporation

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant TRPV1 expressed in HEK293 cells assessed as inhibition of capsazepine-induced calcium mobilization by FLIPR ...


J Med Chem 53: 3330-48 (2010)


Article DOI: 10.1021/jm100051g
BindingDB Entry DOI: 10.7270/Q2474BTP
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))
BDBM20557
PNG
(AMG 517 | CHEMBL229430 | JMC503515 Compound 23 | N...)
Show SMILES CC(=O)Nc1nc2c(Oc3cc(ncn3)-c3ccc(cc3)C(F)(F)F)cccc2s1
Show InChI InChI=1S/C20H13F3N4O2S/c1-11(28)26-19-27-18-15(3-2-4-16(18)30-19)29-17-9-14(24-10-25-17)12-5-7-13(8-6-12)20(21,22)23/h2-10H,1H3,(H,26,27,28)
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n/an/a 0.900n/an/an/an/an/an/a



Neurogen Corporation

Curated by ChEMBL


Assay Description
Inhibition of human TRPV1


J Med Chem 53: 3330-48 (2010)


Article DOI: 10.1021/jm100051g
BindingDB Entry DOI: 10.7270/Q2474BTP
More data for this
Ligand-Target Pair
Lysosomal Pro-X carboxypeptidase


(Mus musculus)
BDBM50364681
PNG
(CHEMBL1951470)
Show SMILES CC(N1CCC2(CC1)OC(c1ccccc21)c1cc(Cl)ccn1)c1ccc(F)cn1
Show InChI InChI=1S/C24H23ClFN3O/c1-16(21-7-6-18(26)15-28-21)29-12-9-24(10-13-29)20-5-3-2-4-19(20)23(30-24)22-14-17(25)8-11-27-22/h2-8,11,14-16,23H,9-10,12-13H2,1H3
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n/an/a 1n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of mouse PrCP


Bioorg Med Chem Lett 22: 1550-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.002
BindingDB Entry DOI: 10.7270/Q2JS9QXQ
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1


(Mus musculus (mouse))
BDBM50437388
PNG
(CHEMBL3037924)
Show SMILES OC(=O)C[C@H]1CC[C@@H](CC1)c1ccc(cc1)-c1ccc(cn1)-c1nc2ccc(Cl)cc2[nH]1 |r,wU:7.10,wD:4.3,(31.44,-46.33,;32.2,-44.99,;33.75,-45,;31.43,-43.66,;29.89,-43.65,;29.12,-42.32,;27.58,-42.32,;26.82,-43.65,;27.59,-44.99,;29.12,-44.99,;25.28,-43.66,;24.51,-45,;22.97,-45,;22.2,-43.66,;22.97,-42.33,;24.5,-42.32,;20.67,-43.66,;19.89,-42.32,;18.36,-42.33,;17.59,-43.66,;18.36,-44.99,;19.9,-45,;16.05,-43.66,;15.15,-44.91,;13.68,-44.43,;12.35,-45.19,;11.02,-44.43,;11.02,-42.89,;9.69,-42.12,;12.35,-42.11,;13.68,-42.89,;15.15,-42.41,)|
Show InChI InChI=1S/C26H24ClN3O2/c27-21-10-12-23-24(14-21)30-26(29-23)20-9-11-22(28-15-20)19-7-5-18(6-8-19)17-3-1-16(2-4-17)13-25(31)32/h5-12,14-17H,1-4,13H2,(H,29,30)(H,31,32)/t16-,17-
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of mouse DGAT1


ACS Med Chem Lett 4: 773-8 (2013)


Article DOI: 10.1021/ml400168h
BindingDB Entry DOI: 10.7270/Q2NG4S28
More data for this
Ligand-Target Pair
Prolylcarboxypeptidase (PRCP)


(Homo sapiens (Human))
BDBM50364681
PNG
(CHEMBL1951470)
Show SMILES CC(N1CCC2(CC1)OC(c1ccccc21)c1cc(Cl)ccn1)c1ccc(F)cn1
Show InChI InChI=1S/C24H23ClFN3O/c1-16(21-7-6-18(26)15-28-21)29-12-9-24(10-13-29)20-5-3-2-4-19(20)23(30-24)22-14-17(25)8-11-27-22/h2-8,11,14-16,23H,9-10,12-13H2,1H3
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human PrCP


Bioorg Med Chem Lett 22: 1550-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.002
BindingDB Entry DOI: 10.7270/Q2JS9QXQ
More data for this
Ligand-Target Pair
Lysosomal Pro-X carboxypeptidase


(Mus musculus)
BDBM50364666
PNG
(CHEMBL1951456)
Show SMILES FC(F)(F)Oc1ccc(CN2CCC3(CC2)OC(c2ccccc32)c2cc(Cl)cc(Cl)c2)cc1
Show InChI InChI=1S/C26H22Cl2F3NO2/c27-19-13-18(14-20(28)15-19)24-22-3-1-2-4-23(22)25(34-24)9-11-32(12-10-25)16-17-5-7-21(8-6-17)33-26(29,30)31/h1-8,13-15,24H,9-12,16H2
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of mouse PrCP


Bioorg Med Chem Lett 22: 1550-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.002
BindingDB Entry DOI: 10.7270/Q2JS9QXQ
More data for this
Ligand-Target Pair
Lysosomal Pro-X carboxypeptidase


(Mus musculus)
BDBM50364684
PNG
(CHEMBL1951473)
Show SMILES CC(N1CCC2(CC1)OC(c1cccnc21)c1cc(Cl)cc(Cl)c1)c1ccc(F)cn1
Show InChI InChI=1S/C24H22Cl2FN3O/c1-15(21-5-4-19(27)14-29-21)30-9-6-24(7-10-30)23-20(3-2-8-28-23)22(31-24)16-11-17(25)13-18(26)12-16/h2-5,8,11-15,22H,6-7,9-10H2,1H3
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of mouse PrCP


Bioorg Med Chem Lett 22: 1550-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.002
BindingDB Entry DOI: 10.7270/Q2JS9QXQ
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))
BDBM50191726
PNG
((4-Trifluoromethylphenyl)-[7-(3-trifluoromethylpyr...)
Show SMILES FC(F)(F)c1ccc(Nc2ncnc3cc(ccc23)-c2ncccc2C(F)(F)F)cc1
Show InChI InChI=1S/C21H12F6N4/c22-20(23,24)13-4-6-14(7-5-13)31-19-15-8-3-12(10-17(15)29-11-30-19)18-16(21(25,26)27)2-1-9-28-18/h1-11H,(H,29,30,31)
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Neurogen Corporation

Curated by ChEMBL


Assay Description
Inhibition of human TRPV1


J Med Chem 53: 3330-48 (2010)


Article DOI: 10.1021/jm100051g
BindingDB Entry DOI: 10.7270/Q2474BTP
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))
BDBM50191726
PNG
((4-Trifluoromethylphenyl)-[7-(3-trifluoromethylpyr...)
Show SMILES FC(F)(F)c1ccc(Nc2ncnc3cc(ccc23)-c2ncccc2C(F)(F)F)cc1
Show InChI InChI=1S/C21H12F6N4/c22-20(23,24)13-4-6-14(7-5-13)31-19-15-8-3-12(10-17(15)29-11-30-19)18-16(21(25,26)27)2-1-9-28-18/h1-11H,(H,29,30,31)
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Neurogen Corporation

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant TRPV1 expressed in HEK293 cells assessed as inhibition of capsazepine-induced calcium mobilization by FLIPR ...


J Med Chem 53: 3330-48 (2010)


Article DOI: 10.1021/jm100051g
BindingDB Entry DOI: 10.7270/Q2474BTP
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1 (DGAT1)


(Homo sapiens (Human))
BDBM50437388
PNG
(CHEMBL3037924)
Show SMILES OC(=O)C[C@H]1CC[C@@H](CC1)c1ccc(cc1)-c1ccc(cn1)-c1nc2ccc(Cl)cc2[nH]1 |r,wU:7.10,wD:4.3,(31.44,-46.33,;32.2,-44.99,;33.75,-45,;31.43,-43.66,;29.89,-43.65,;29.12,-42.32,;27.58,-42.32,;26.82,-43.65,;27.59,-44.99,;29.12,-44.99,;25.28,-43.66,;24.51,-45,;22.97,-45,;22.2,-43.66,;22.97,-42.33,;24.5,-42.32,;20.67,-43.66,;19.89,-42.32,;18.36,-42.33,;17.59,-43.66,;18.36,-44.99,;19.9,-45,;16.05,-43.66,;15.15,-44.91,;13.68,-44.43,;12.35,-45.19,;11.02,-44.43,;11.02,-42.89,;9.69,-42.12,;12.35,-42.11,;13.68,-42.89,;15.15,-42.41,)|
Show InChI InChI=1S/C26H24ClN3O2/c27-21-10-12-23-24(14-21)30-26(29-23)20-9-11-22(28-15-20)19-7-5-18(6-8-19)17-3-1-16(2-4-17)13-25(31)32/h5-12,14-17H,1-4,13H2,(H,29,30)(H,31,32)/t16-,17-
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human DGAT1


ACS Med Chem Lett 4: 773-8 (2013)


Article DOI: 10.1021/ml400168h
BindingDB Entry DOI: 10.7270/Q2NG4S28
More data for this
Ligand-Target Pair
Prolylcarboxypeptidase (PRCP)


(Homo sapiens (Human))
BDBM50364679
PNG
(CHEMBL1951468 | US8785634, 2)
Show SMILES [O-][n+]1ccc(Cl)cc1C1OC2(CCN(Cc3ccc(OC(F)(F)F)cc3)CC2)c2ccccc12
Show InChI InChI=1S/C25H22ClF3N2O3/c26-18-9-12-31(32)22(15-18)23-20-3-1-2-4-21(20)24(34-23)10-13-30(14-11-24)16-17-5-7-19(8-6-17)33-25(27,28)29/h1-9,12,15,23H,10-11,13-14,16H2
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human PrCP


Bioorg Med Chem Lett 22: 1550-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.002
BindingDB Entry DOI: 10.7270/Q2JS9QXQ
More data for this
Ligand-Target Pair
Lysosomal Pro-X carboxypeptidase


(Mus musculus)
BDBM50364673
PNG
(CHEMBL1951462)
Show SMILES FC(F)(F)Oc1ccc(CN2CCC3(CC2)OC(c2ccncc32)c2cc(Cl)cc(Cl)c2)cc1
Show InChI InChI=1S/C25H21Cl2F3N2O2/c26-18-11-17(12-19(27)13-18)23-21-5-8-31-14-22(21)24(34-23)6-9-32(10-7-24)15-16-1-3-20(4-2-16)33-25(28,29)30/h1-5,8,11-14,23H,6-7,9-10,15H2
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of mouse PrCP


Bioorg Med Chem Lett 22: 1550-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.002
BindingDB Entry DOI: 10.7270/Q2JS9QXQ
More data for this
Ligand-Target Pair
Vanilloid receptor


(Rattus norvegicus (rat))
BDBM50323839
PNG
(5-(trifluoromethyl)-6-(8-(5-(trifluoromethyl)pyrid...)
Show SMILES NC(=O)c1cnc(-c2cnc3c(Nc4ccc(cn4)C(F)(F)F)ccnc3n2)c(c1)C(F)(F)F
Show InChI InChI=1S/C20H11F6N7O/c21-19(22,23)10-1-2-14(29-7-10)32-12-3-4-28-18-16(12)31-8-13(33-18)15-11(20(24,25)26)5-9(6-30-15)17(27)34/h1-8H,(H2,27,34)(H,28,29,32,33)
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Neurogen Corporation

Curated by ChEMBL


Assay Description
Antagonist activity at Sprague-Dawley rat dorsal root ganglion TRPV1 assessed as inhibition of pH (5.0 to 5.5)-induced receptor activation


Bioorg Med Chem Lett 20: 4359-63 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.069
BindingDB Entry DOI: 10.7270/Q2959HRM
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1 (DGAT1)


(Homo sapiens (Human))
BDBM50437386
PNG
(CHEMBL2408620)
Show SMILES OC(=O)[C@H]1CC[C@@H](CC1)Oc1ccc(cn1)-c1ccc(cn1)-c1nc2cc(F)c(F)cc2[nH]1 |r,wU:6.9,wD:3.2,(42.85,-23.43,;43.62,-22.1,;45.16,-22.1,;42.85,-20.75,;43.62,-19.42,;42.85,-18.08,;41.32,-18.1,;40.54,-19.42,;41.31,-20.75,;40.54,-16.77,;39,-16.77,;38.22,-15.43,;36.69,-15.44,;35.92,-16.77,;36.69,-18.11,;38.23,-18.11,;34.39,-16.77,;33.61,-15.43,;32.08,-15.44,;31.31,-16.77,;32.08,-18.11,;33.62,-18.11,;29.77,-16.77,;28.87,-15.52,;27.4,-16,;26.07,-15.22,;24.74,-16,;23.41,-15.23,;24.74,-17.54,;23.41,-18.31,;26.07,-18.3,;27.4,-17.54,;28.87,-18.02,)|
Show InChI InChI=1S/C24H20F2N4O3/c25-17-9-20-21(10-18(17)26)30-23(29-20)15-3-7-19(27-12-15)14-4-8-22(28-11-14)33-16-5-1-13(2-6-16)24(31)32/h3-4,7-13,16H,1-2,5-6H2,(H,29,30)(H,31,32)/t13-,16-
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human DGAT1


ACS Med Chem Lett 4: 773-8 (2013)


Article DOI: 10.1021/ml400168h
BindingDB Entry DOI: 10.7270/Q2NG4S28
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1 (DGAT1)


(Homo sapiens (Human))
BDBM50437387
PNG
(CHEMBL2408472)
Show SMILES OC(=O)[C@@H]1CC[C@@H](CC1)Oc1ccc(cn1)-c1ccc(cn1)-c1nc2cc(F)c(F)cc2[nH]1 |r,wU:6.9,3.2,(20.49,-23.1,;21.26,-21.77,;22.8,-21.77,;20.49,-20.43,;21.26,-19.09,;20.49,-17.75,;18.95,-17.77,;18.18,-19.1,;18.95,-20.42,;18.18,-16.44,;16.64,-16.44,;15.86,-15.11,;14.32,-15.11,;13.56,-16.45,;14.33,-17.78,;15.87,-17.78,;12.03,-16.45,;11.25,-15.11,;9.71,-15.11,;8.95,-16.44,;9.72,-17.78,;11.26,-17.78,;7.41,-16.44,;6.5,-15.2,;5.04,-15.67,;3.71,-14.89,;2.38,-15.67,;1.04,-14.91,;2.38,-17.21,;1.05,-17.98,;3.71,-17.97,;5.04,-17.21,;6.5,-17.69,)|
Show InChI InChI=1S/C24H20F2N4O3/c25-17-9-20-21(10-18(17)26)30-23(29-20)15-3-7-19(27-12-15)14-4-8-22(28-11-14)33-16-5-1-13(2-6-16)24(31)32/h3-4,7-13,16H,1-2,5-6H2,(H,29,30)(H,31,32)/t13-,16+
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human DGAT1


ACS Med Chem Lett 4: 773-8 (2013)


Article DOI: 10.1021/ml400168h
BindingDB Entry DOI: 10.7270/Q2NG4S28
More data for this
Ligand-Target Pair
Lysosomal Pro-X carboxypeptidase


(Mus musculus)
BDBM50364672
PNG
(CHEMBL1951461 | US8785634, 3)
Show SMILES FC(F)(F)Oc1ccc(CN2CCC3(CC2)OC(c2cccnc32)c2cc(Cl)cc(Cl)c2)cc1
Show InChI InChI=1S/C25H21Cl2F3N2O2/c26-18-12-17(13-19(27)14-18)22-21-2-1-9-31-23(21)24(34-22)7-10-32(11-8-24)15-16-3-5-20(6-4-16)33-25(28,29)30/h1-6,9,12-14,22H,7-8,10-11,15H2
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of mouse PrCP


Bioorg Med Chem Lett 22: 1550-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.002
BindingDB Entry DOI: 10.7270/Q2JS9QXQ
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))
BDBM50272850
PNG
(2-(methoxymethyl)-N-(4-(trifluoromethyl)phenyl)-7-...)
Show SMILES COCc1nc(Nc2ccc(cc2)C(F)(F)F)c2ccc(cc2n1)-c1ncccc1C(F)(F)F
Show InChI InChI=1S/C23H16F6N4O/c1-34-12-19-32-18-11-13(20-17(23(27,28)29)3-2-10-30-20)4-9-16(18)21(33-19)31-15-7-5-14(6-8-15)22(24,25)26/h2-11H,12H2,1H3,(H,31,32,33)
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Neurogen Corporation

Curated by ChEMBL


Assay Description
Inhibition of human TRPV1


J Med Chem 53: 3330-48 (2010)


Article DOI: 10.1021/jm100051g
BindingDB Entry DOI: 10.7270/Q2474BTP
More data for this
Ligand-Target Pair
Prolylcarboxypeptidase (PRCP)


(Homo sapiens (Human))
BDBM50364682
PNG
(CHEMBL1951471 | US8785634, 82)
Show SMILES FC(F)(F)Oc1ccc(cc1)S(=O)(=O)N1CCC2(CC1)OC(c1cccnc21)c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C24H19Cl2F3N2O4S/c25-16-12-15(13-17(26)14-16)21-20-2-1-9-30-22(20)23(35-21)7-10-31(11-8-23)36(32,33)19-5-3-18(4-6-19)34-24(27,28)29/h1-6,9,12-14,21H,7-8,10-11H2
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human PrCP


Bioorg Med Chem Lett 22: 1550-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.002
BindingDB Entry DOI: 10.7270/Q2JS9QXQ
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))
BDBM50315612
PNG
(7-[3-(Trifluoromethyl)pyridin-2-yl]-N-[5-(trifluor...)
Show SMILES FC(F)(F)c1ccc(Nc2ccnc3cc(ccc23)-c2ncccc2C(F)(F)F)nc1
Show InChI InChI=1S/C21H12F6N4/c22-20(23,24)13-4-6-18(30-11-13)31-16-7-9-28-17-10-12(3-5-14(16)17)19-15(21(25,26)27)2-1-8-29-19/h1-11H,(H,28,30,31)
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Neurogen Corporation

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant TRPV1 expressed in HEK293 cells assessed as inhibition of capsazepine-induced calcium mobilization by FLIPR ...


J Med Chem 53: 3330-48 (2010)


Article DOI: 10.1021/jm100051g
BindingDB Entry DOI: 10.7270/Q2474BTP
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1 (DGAT1)


(Homo sapiens (Human))
BDBM50437393
PNG
(CHEMBL2408630)
Show SMILES OC(=O)[C@@H]1CC[C@@H](CC1)Oc1ccc(cn1)-c1ccc(cn1)-c1nc2ccc(cc2[nH]1)C(F)(F)F |r,wU:6.9,3.2,(20.2,-61.8,;20.97,-60.46,;22.51,-60.47,;20.2,-59.12,;20.97,-57.79,;20.2,-56.45,;18.67,-56.47,;17.89,-57.79,;18.66,-59.12,;17.89,-55.14,;16.35,-55.14,;15.57,-53.8,;14.04,-53.81,;13.27,-55.14,;14.04,-56.48,;15.58,-56.48,;11.74,-55.14,;10.96,-53.8,;9.43,-53.81,;8.66,-55.14,;9.43,-56.48,;10.97,-56.48,;7.12,-55.14,;6.22,-56.39,;4.75,-55.91,;3.42,-56.67,;2.09,-55.91,;2.09,-54.37,;3.42,-53.59,;4.75,-54.37,;6.22,-53.89,;.76,-53.6,;-.58,-54.38,;.75,-52.06,;-.58,-52.83,)|
Show InChI InChI=1S/C25H21F3N4O3/c26-25(27,28)17-5-9-20-21(11-17)32-23(31-20)16-3-8-19(29-13-16)15-4-10-22(30-12-15)35-18-6-1-14(2-7-18)24(33)34/h3-5,8-14,18H,1-2,6-7H2,(H,31,32)(H,33,34)/t14-,18+
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n/an/a 1.70n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human DGAT1


ACS Med Chem Lett 4: 773-8 (2013)


Article DOI: 10.1021/ml400168h
BindingDB Entry DOI: 10.7270/Q2NG4S28
More data for this
Ligand-Target Pair
Lysosomal Pro-X carboxypeptidase


(Mus musculus)
BDBM50364682
PNG
(CHEMBL1951471 | US8785634, 82)
Show SMILES FC(F)(F)Oc1ccc(cc1)S(=O)(=O)N1CCC2(CC1)OC(c1cccnc21)c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C24H19Cl2F3N2O4S/c25-16-12-15(13-17(26)14-16)21-20-2-1-9-30-22(20)23(35-21)7-10-31(11-8-23)36(32,33)19-5-3-18(4-6-19)34-24(27,28)29/h1-6,9,12-14,21H,7-8,10-11H2
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of mouse PrCP


Bioorg Med Chem Lett 22: 1550-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.002
BindingDB Entry DOI: 10.7270/Q2JS9QXQ
More data for this
Ligand-Target Pair
Prolylcarboxypeptidase (PRCP)


(Homo sapiens (Human))
BDBM50364666
PNG
(CHEMBL1951456)
Show SMILES FC(F)(F)Oc1ccc(CN2CCC3(CC2)OC(c2ccccc32)c2cc(Cl)cc(Cl)c2)cc1
Show InChI InChI=1S/C26H22Cl2F3NO2/c27-19-13-18(14-20(28)15-19)24-22-3-1-2-4-23(22)25(34-24)9-11-32(12-10-25)16-17-5-7-21(8-6-17)33-26(29,30)31/h1-8,13-15,24H,9-12,16H2
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n/an/a 1.90n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human PrCP


Bioorg Med Chem Lett 22: 1550-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.002
BindingDB Entry DOI: 10.7270/Q2JS9QXQ
More data for this
Ligand-Target Pair
Prolylcarboxypeptidase (PRCP)


(Homo sapiens (Human))
BDBM50364684
PNG
(CHEMBL1951473)
Show SMILES CC(N1CCC2(CC1)OC(c1cccnc21)c1cc(Cl)cc(Cl)c1)c1ccc(F)cn1
Show InChI InChI=1S/C24H22Cl2FN3O/c1-15(21-5-4-19(27)14-29-21)30-9-6-24(7-10-30)23-20(3-2-8-28-23)22(31-24)16-11-17(25)13-18(26)12-16/h2-5,8,11-15,22H,6-7,9-10H2,1H3
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human PrCP


Bioorg Med Chem Lett 22: 1550-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.002
BindingDB Entry DOI: 10.7270/Q2JS9QXQ
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1 (DGAT1)


(Homo sapiens (Human))
BDBM50437390
PNG
(CHEMBL2408633)
Show SMILES OC(=O)[C@H]1CC[C@@H](CC1)Oc1ccc(cn1)-c1ccc(cn1)-c1nc2ccc(Cl)cc2[nH]1 |r,wU:6.9,wD:3.2,(43.88,-64.06,;44.65,-62.73,;46.19,-62.73,;43.87,-61.38,;44.64,-60.05,;43.87,-58.71,;42.34,-58.73,;41.57,-60.05,;42.33,-61.38,;41.57,-57.4,;40.03,-57.4,;39.25,-56.06,;37.71,-56.07,;36.95,-57.4,;37.72,-58.74,;39.26,-58.74,;35.41,-57.4,;34.63,-56.06,;33.1,-56.07,;32.33,-57.4,;33.1,-58.74,;34.64,-58.74,;30.79,-57.4,;29.89,-58.65,;28.42,-58.17,;27.09,-58.93,;25.76,-58.17,;25.76,-56.63,;24.43,-55.86,;27.09,-55.85,;28.42,-56.63,;29.89,-56.15,)|
Show InChI InChI=1S/C24H21ClN4O3/c25-17-5-9-20-21(11-17)29-23(28-20)16-3-8-19(26-13-16)15-4-10-22(27-12-15)32-18-6-1-14(2-7-18)24(30)31/h3-5,8-14,18H,1-2,6-7H2,(H,28,29)(H,30,31)/t14-,18-
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human DGAT1


ACS Med Chem Lett 4: 773-8 (2013)


Article DOI: 10.1021/ml400168h
BindingDB Entry DOI: 10.7270/Q2NG4S28
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1 (DGAT1)


(Homo sapiens (Human))
BDBM50437374
PNG
(CHEMBL2408470)
Show SMILES OC(=O)[C@@H]1CC[C@@H](CC1)Oc1ccc(cn1)-c1ccc(cn1)-c1nc2ccc(F)cc2[nH]1 |r,wU:6.9,3.2,(20.33,-15.61,;21.11,-14.28,;22.65,-14.28,;20.33,-12.94,;21.1,-11.6,;20.33,-10.26,;18.8,-10.28,;18.03,-11.61,;18.79,-12.93,;18.03,-8.95,;16.49,-8.95,;15.71,-7.62,;14.17,-7.63,;13.41,-8.96,;14.18,-10.29,;15.72,-10.29,;11.87,-8.96,;11.09,-7.62,;9.56,-7.62,;8.79,-8.95,;9.56,-10.29,;11.1,-10.29,;7.26,-8.95,;6.35,-10.2,;4.88,-9.72,;3.55,-10.48,;2.22,-9.72,;2.22,-8.18,;.89,-7.42,;3.55,-7.4,;4.88,-8.18,;6.35,-7.71,)|
Show InChI InChI=1S/C24H21FN4O3/c25-17-5-9-20-21(11-17)29-23(28-20)16-3-8-19(26-13-16)15-4-10-22(27-12-15)32-18-6-1-14(2-7-18)24(30)31/h3-5,8-14,18H,1-2,6-7H2,(H,28,29)(H,30,31)/t14-,18+
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human DGAT1


ACS Med Chem Lett 4: 773-8 (2013)


Article DOI: 10.1021/ml400168h
BindingDB Entry DOI: 10.7270/Q2NG4S28
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1 (DGAT1)


(Homo sapiens (Human))
BDBM50437391
PNG
(CHEMBL2408632)
Show SMILES OC(=O)[C@@H]1CC[C@@H](CC1)Oc1ccc(cn1)-c1ccc(cn1)-c1nc2ccc(Cl)cc2[nH]1 |r,wU:6.9,3.2,(43.88,-64.06,;44.65,-62.73,;46.19,-62.73,;43.87,-61.38,;44.64,-60.05,;43.87,-58.71,;42.34,-58.73,;41.57,-60.05,;42.33,-61.38,;41.57,-57.4,;40.03,-57.4,;39.25,-56.06,;37.71,-56.07,;36.95,-57.4,;37.72,-58.74,;39.26,-58.74,;35.41,-57.4,;34.63,-56.06,;33.1,-56.07,;32.33,-57.4,;33.1,-58.74,;34.64,-58.74,;30.79,-57.4,;29.89,-58.65,;28.42,-58.17,;27.09,-58.93,;25.76,-58.17,;25.76,-56.63,;24.43,-55.86,;27.09,-55.85,;28.42,-56.63,;29.89,-56.15,)|
Show InChI InChI=1S/C24H21ClN4O3/c25-17-5-9-20-21(11-17)29-23(28-20)16-3-8-19(26-13-16)15-4-10-22(27-12-15)32-18-6-1-14(2-7-18)24(30)31/h3-5,8-14,18H,1-2,6-7H2,(H,28,29)(H,30,31)/t14-,18+
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human DGAT1


ACS Med Chem Lett 4: 773-8 (2013)


Article DOI: 10.1021/ml400168h
BindingDB Entry DOI: 10.7270/Q2NG4S28
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))
BDBM50315615
PNG
(7-(3-(trifluoromethyl)pyridin-2-yl)-N-(5-(trifluor...)
Show SMILES FC(F)(F)c1ccc(Nc2ccnc3nc(ccc23)-c2ncccc2C(F)(F)F)nc1
Show InChI InChI=1S/C20H11F6N5/c21-19(22,23)11-3-6-16(29-10-11)30-14-7-9-28-18-12(14)4-5-15(31-18)17-13(20(24,25)26)2-1-8-27-17/h1-10H,(H,28,29,30,31)
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n/an/a 2.20n/an/an/an/an/an/a



Neurogen Corporation

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant TRPV1 expressed in HEK293 cells assessed as inhibition of capsazepine-induced calcium mobilization by FLIPR ...


J Med Chem 53: 3330-48 (2010)


Article DOI: 10.1021/jm100051g
BindingDB Entry DOI: 10.7270/Q2474BTP
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1


(Mus musculus (mouse))
BDBM50437393
PNG
(CHEMBL2408630)
Show SMILES OC(=O)[C@@H]1CC[C@@H](CC1)Oc1ccc(cn1)-c1ccc(cn1)-c1nc2ccc(cc2[nH]1)C(F)(F)F |r,wU:6.9,3.2,(20.2,-61.8,;20.97,-60.46,;22.51,-60.47,;20.2,-59.12,;20.97,-57.79,;20.2,-56.45,;18.67,-56.47,;17.89,-57.79,;18.66,-59.12,;17.89,-55.14,;16.35,-55.14,;15.57,-53.8,;14.04,-53.81,;13.27,-55.14,;14.04,-56.48,;15.58,-56.48,;11.74,-55.14,;10.96,-53.8,;9.43,-53.81,;8.66,-55.14,;9.43,-56.48,;10.97,-56.48,;7.12,-55.14,;6.22,-56.39,;4.75,-55.91,;3.42,-56.67,;2.09,-55.91,;2.09,-54.37,;3.42,-53.59,;4.75,-54.37,;6.22,-53.89,;.76,-53.6,;-.58,-54.38,;.75,-52.06,;-.58,-52.83,)|
Show InChI InChI=1S/C25H21F3N4O3/c26-25(27,28)17-5-9-20-21(11-17)32-23(31-20)16-3-8-19(29-13-16)15-4-10-22(30-12-15)35-18-6-1-14(2-7-18)24(33)34/h3-5,8-14,18H,1-2,6-7H2,(H,31,32)(H,33,34)/t14-,18+
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of mouse DGAT1


ACS Med Chem Lett 4: 773-8 (2013)


Article DOI: 10.1021/ml400168h
BindingDB Entry DOI: 10.7270/Q2NG4S28
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))
BDBM50315615
PNG
(7-(3-(trifluoromethyl)pyridin-2-yl)-N-(5-(trifluor...)
Show SMILES FC(F)(F)c1ccc(Nc2ccnc3nc(ccc23)-c2ncccc2C(F)(F)F)nc1
Show InChI InChI=1S/C20H11F6N5/c21-19(22,23)11-3-6-16(29-10-11)30-14-7-9-28-18-12(14)4-5-15(31-18)17-13(20(24,25)26)2-1-8-27-17/h1-10H,(H,28,29,30,31)
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Neurogen Corporation

Curated by ChEMBL


Assay Description
Antagonist activity at human TRPV1 assessed as inhibition of capsaicin-induced receptor activation by FLIPR assay


Bioorg Med Chem Lett 20: 4359-63 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.069
BindingDB Entry DOI: 10.7270/Q2959HRM
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1 (DGAT1)


(Homo sapiens (Human))
BDBM50437373
PNG
(CHEMBL2408471)
Show SMILES OC(=O)[C@H]1CC[C@@H](CC1)Oc1ccc(cn1)-c1ccc(cn1)-c1nc2ccc(F)cc2[nH]1 |r,wU:6.9,wD:3.2,(41.17,-15.73,;41.94,-14.39,;43.48,-14.4,;41.17,-13.05,;41.94,-11.72,;41.17,-10.38,;39.63,-10.4,;38.86,-11.72,;39.63,-13.05,;38.86,-9.07,;37.32,-9.07,;36.54,-7.73,;35.01,-7.74,;34.24,-9.07,;35.01,-10.41,;36.55,-10.41,;32.71,-9.07,;31.93,-7.73,;30.39,-7.74,;29.63,-9.07,;30.4,-10.41,;31.94,-10.41,;28.09,-9.07,;27.19,-10.32,;25.72,-9.84,;24.39,-10.6,;23.06,-9.84,;23.06,-8.3,;21.72,-7.53,;24.39,-7.52,;25.72,-8.3,;27.19,-7.82,)|
Show InChI InChI=1S/C24H21FN4O3/c25-17-5-9-20-21(11-17)29-23(28-20)16-3-8-19(26-13-16)15-4-10-22(27-12-15)32-18-6-1-14(2-7-18)24(30)31/h3-5,8-14,18H,1-2,6-7H2,(H,28,29)(H,30,31)/t14-,18-
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human DGAT1


ACS Med Chem Lett 4: 773-8 (2013)


Article DOI: 10.1021/ml400168h
BindingDB Entry DOI: 10.7270/Q2NG4S28
More data for this
Ligand-Target Pair
Lysosomal Pro-X carboxypeptidase


(Mus musculus)
BDBM50364667
PNG
(CHEMBL1951455)
Show SMILES Clc1cc(Cl)cc(c1)C1OC2(CCN(Cc3cc4ccccc4o3)CC2)c2ccccc12
Show InChI InChI=1S/C27H23Cl2NO2/c28-20-13-19(14-21(29)16-20)26-23-6-2-3-7-24(23)27(32-26)9-11-30(12-10-27)17-22-15-18-5-1-4-8-25(18)31-22/h1-8,13-16,26H,9-12,17H2
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of mouse PrCP


Bioorg Med Chem Lett 22: 1550-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.002
BindingDB Entry DOI: 10.7270/Q2JS9QXQ
More data for this
Ligand-Target Pair
Lysosomal Pro-X carboxypeptidase


(Mus musculus)
BDBM50364668
PNG
(CHEMBL1951457)
Show SMILES Fc1ccc(CN2CCC3(CC2)OC(c2ccccc32)c2cc(Cl)cc(Cl)c2)nc1
Show InChI InChI=1S/C24H21Cl2FN2O/c25-17-11-16(12-18(26)13-17)23-21-3-1-2-4-22(21)24(30-23)7-9-29(10-8-24)15-20-6-5-19(27)14-28-20/h1-6,11-14,23H,7-10,15H2
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of mouse PrCP


Bioorg Med Chem Lett 22: 1550-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.002
BindingDB Entry DOI: 10.7270/Q2JS9QXQ
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1


(Mus musculus (mouse))
BDBM50437389
PNG
(CHEMBL3037925)
Show SMILES OC(=O)C[C@H]1CC[C@@H](CC1)c1ccc(cc1)-c1ccc(cn1)-c1nc2ccc(cc2[nH]1)C(F)(F)F |r,wU:7.10,wD:4.3,(30.36,-37.13,;31.13,-35.8,;32.67,-35.8,;30.36,-34.46,;28.82,-34.46,;28.05,-33.12,;26.5,-33.12,;25.74,-34.46,;26.51,-35.79,;28.05,-35.79,;24.21,-34.46,;23.44,-35.8,;21.9,-35.8,;21.13,-34.47,;21.89,-33.14,;23.43,-33.13,;19.6,-34.47,;18.82,-33.13,;17.28,-33.13,;16.52,-34.46,;17.29,-35.8,;18.82,-35.8,;14.98,-34.46,;14.07,-35.71,;12.61,-35.23,;11.28,-35.99,;9.95,-35.23,;9.95,-33.69,;11.28,-32.91,;12.61,-33.69,;14.07,-33.22,;8.61,-32.93,;8.61,-31.39,;7.28,-33.7,;7.27,-32.15,)|
Show InChI InChI=1S/C27H24F3N3O2/c28-27(29,30)21-10-12-23-24(14-21)33-26(32-23)20-9-11-22(31-15-20)19-7-5-18(6-8-19)17-3-1-16(2-4-17)13-25(34)35/h5-12,14-17H,1-4,13H2,(H,32,33)(H,34,35)/t16-,17-
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of mouse DGAT1


ACS Med Chem Lett 4: 773-8 (2013)


Article DOI: 10.1021/ml400168h
BindingDB Entry DOI: 10.7270/Q2NG4S28
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1 (DGAT1)


(Homo sapiens (Human))
BDBM50264822
PNG
(CHEMBL4091946)
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Merck& Co., Inc.

Curated by ChEMBL




J Med Chem 60: 3594-3605 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01543
More data for this
Ligand-Target Pair
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