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Compile Data Set for Download or QSAR

Found 503 hits with Last Name = 'dropinski' and Initial = 'j'   
Target
(Institution)
LigandTarget
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
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (human))
BDBM50167697
PNG
((4aR,9S)-6-Hydroxy-1,4a-dimethyl-1,2,3,4,4a,9,10,1...)
Show SMILES CC1(CCC[C@@]2(C)[C@H]1CCc1ccc(O)cc21)C(=O)NC(=O)[C@@]1(C)CCC[C@@]2(C)[C@H]1CCc1ccc(O)cc21
Show InChI InChI=1S/C34H43NO4/c1-31-15-5-17-33(3,27(31)13-9-21-7-11-23(36)19-25(21)31)29(38)35-30(39)34(4)18-6-16-32(2)26-20-24(37)12-8-22(26)10-14-28(32)34/h7-8,11-12,19-20,27-28,36-37H,5-6,9-10,13-18H2,1-4H3,(H,35,38,39)/t27-,28-,31-,32-,33+,34?/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration in LXRSPA alpha binding assay


Bioorg Med Chem Lett 15: 4574-8 (2005)

More data for this
Ligand-Target Pair
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (Human))
BDBM50167698
PNG
(13-hydroxy-2,6-dimethyl-(2S,7R)-tricyclo[8.4.0.02,...)
Show SMILES CC1(CCCC2(C)C1CCc1ccc(O)cc21)C(=O)OC(=O)C1(C)CCC[C@@]2(C)[C@H]1CCc1ccc(O)cc21
Show InChI InChI=1S/C34H42O5/c1-31-15-5-17-33(3,27(31)13-9-21-7-11-23(35)19-25(21)31)29(37)39-30(38)34(4)18-6-16-32(2)26-20-24(36)12-8-22(26)10-14-28(32)34/h7-8,11-12,19-20,27-28,35-36H,5-6,9-10,13-18H2,1-4H3/t27-,28?,31-,32?,33?,34?/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H2]-F3-methyl AA (1) from liver X receptor-beta in SPA assay


Bioorg Med Chem Lett 15: 2824-8 (2005)

More data for this
Ligand-Target Pair
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (Human))
BDBM50167697
PNG
((4aR,9S)-6-Hydroxy-1,4a-dimethyl-1,2,3,4,4a,9,10,1...)
Show SMILES CC1(CCC[C@@]2(C)[C@H]1CCc1ccc(O)cc21)C(=O)NC(=O)[C@@]1(C)CCC[C@@]2(C)[C@H]1CCc1ccc(O)cc21
Show InChI InChI=1S/C34H43NO4/c1-31-15-5-17-33(3,27(31)13-9-21-7-11-23(36)19-25(21)31)29(38)35-30(39)34(4)18-6-16-32(2)26-20-24(37)12-8-22(26)10-14-28(32)34/h7-8,11-12,19-20,27-28,36-37H,5-6,9-10,13-18H2,1-4H3,(H,35,38,39)/t27-,28-,31-,32-,33+,34?/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration in LXRSPA beta binding assay


Bioorg Med Chem Lett 15: 4574-8 (2005)

More data for this
Ligand-Target Pair
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (Human))
BDBM50167697
PNG
((4aR,9S)-6-Hydroxy-1,4a-dimethyl-1,2,3,4,4a,9,10,1...)
Show SMILES CC1(CCC[C@@]2(C)[C@H]1CCc1ccc(O)cc21)C(=O)NC(=O)[C@@]1(C)CCC[C@@]2(C)[C@H]1CCc1ccc(O)cc21
Show InChI InChI=1S/C34H43NO4/c1-31-15-5-17-33(3,27(31)13-9-21-7-11-23(36)19-25(21)31)29(38)35-30(39)34(4)18-6-16-32(2)26-20-24(37)12-8-22(26)10-14-28(32)34/h7-8,11-12,19-20,27-28,36-37H,5-6,9-10,13-18H2,1-4H3,(H,35,38,39)/t27-,28-,31-,32-,33+,34?/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H2]-F3-methyl AA (1) from liver X receptor-beta in SPA assay


Bioorg Med Chem Lett 15: 2824-8 (2005)

More data for this
Ligand-Target Pair
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (human))
BDBM50167697
PNG
((4aR,9S)-6-Hydroxy-1,4a-dimethyl-1,2,3,4,4a,9,10,1...)
Show SMILES CC1(CCC[C@@]2(C)[C@H]1CCc1ccc(O)cc21)C(=O)NC(=O)[C@@]1(C)CCC[C@@]2(C)[C@H]1CCc1ccc(O)cc21
Show InChI InChI=1S/C34H43NO4/c1-31-15-5-17-33(3,27(31)13-9-21-7-11-23(36)19-25(21)31)29(38)35-30(39)34(4)18-6-16-32(2)26-20-24(37)12-8-22(26)10-14-28(32)34/h7-8,11-12,19-20,27-28,36-37H,5-6,9-10,13-18H2,1-4H3,(H,35,38,39)/t27-,28-,31-,32-,33+,34?/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H2]-F3-methyl AA (1) from liver X receptor-alpha in SPA assay


Bioorg Med Chem Lett 15: 2824-8 (2005)

More data for this
Ligand-Target Pair
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (human))
BDBM50167694
PNG
(2,6-dimethyl-13-methylcarbonyloxy-(2S)-tricyclo[8....)
Show SMILES CC(=O)Oc1ccc2CC[C@H]3C(C)(CCC[C@]3(C)c2c1)C(=O)OC(=O)[C@@]1(C)CCC[C@@]2(C)[C@H]1CCc1ccc(OC(C)=O)cc21
Show InChI InChI=1S/C38H46O7/c1-23(39)43-27-13-9-25-11-15-31-35(3,29(25)21-27)17-7-19-37(31,5)33(41)45-34(42)38(6)20-8-18-36(4)30-22-28(44-24(2)40)14-10-26(30)12-16-32(36)38/h9-10,13-14,21-22,31-32H,7-8,11-12,15-20H2,1-6H3/t31-,32-,35-,36-,37+,38?/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H2]-F3-methyl AA (1) from liver X receptor-alpha in SPA assay


Bioorg Med Chem Lett 15: 2824-8 (2005)

More data for this
Ligand-Target Pair
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (human))
BDBM50167698
PNG
(13-hydroxy-2,6-dimethyl-(2S,7R)-tricyclo[8.4.0.02,...)
Show SMILES CC1(CCCC2(C)C1CCc1ccc(O)cc21)C(=O)OC(=O)C1(C)CCC[C@@]2(C)[C@H]1CCc1ccc(O)cc21
Show InChI InChI=1S/C34H42O5/c1-31-15-5-17-33(3,27(31)13-9-21-7-11-23(35)19-25(21)31)29(37)39-30(38)34(4)18-6-16-32(2)26-20-24(36)12-8-22(26)10-14-28(32)34/h7-8,11-12,19-20,27-28,35-36H,5-6,9-10,13-18H2,1-4H3/t27-,28?,31-,32?,33?,34?/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H2]-F3-methyl AA (1) from liver X receptor-alpha in SPA assay


Bioorg Med Chem Lett 15: 2824-8 (2005)

More data for this
Ligand-Target Pair
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (Human))
BDBM50167694
PNG
(2,6-dimethyl-13-methylcarbonyloxy-(2S)-tricyclo[8....)
Show SMILES CC(=O)Oc1ccc2CC[C@H]3C(C)(CCC[C@]3(C)c2c1)C(=O)OC(=O)[C@@]1(C)CCC[C@@]2(C)[C@H]1CCc1ccc(OC(C)=O)cc21
Show InChI InChI=1S/C38H46O7/c1-23(39)43-27-13-9-25-11-15-31-35(3,29(25)21-27)17-7-19-37(31,5)33(41)45-34(42)38(6)20-8-18-36(4)30-22-28(44-24(2)40)14-10-26(30)12-16-32(36)38/h9-10,13-14,21-22,31-32H,7-8,11-12,15-20H2,1-6H3/t31-,32-,35-,36-,37+,38?/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H2]-F3-methyl AA (1) from liver X receptor-beta in SPA assay


Bioorg Med Chem Lett 15: 2824-8 (2005)

More data for this
Ligand-Target Pair
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (Human))
BDBM50167694
PNG
(2,6-dimethyl-13-methylcarbonyloxy-(2S)-tricyclo[8....)
Show SMILES CC(=O)Oc1ccc2CC[C@H]3C(C)(CCC[C@]3(C)c2c1)C(=O)OC(=O)[C@@]1(C)CCC[C@@]2(C)[C@H]1CCc1ccc(OC(C)=O)cc21
Show InChI InChI=1S/C38H46O7/c1-23(39)43-27-13-9-25-11-15-31-35(3,29(25)21-27)17-7-19-37(31,5)33(41)45-34(42)38(6)20-8-18-36(4)30-22-28(44-24(2)40)14-10-26(30)12-16-32(36)38/h9-10,13-14,21-22,31-32H,7-8,11-12,15-20H2,1-6H3/t31-,32-,35-,36-,37+,38?/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration in LXRSPA beta binding assay


Bioorg Med Chem Lett 15: 4574-8 (2005)

More data for this
Ligand-Target Pair
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (human))
BDBM50167694
PNG
(2,6-dimethyl-13-methylcarbonyloxy-(2S)-tricyclo[8....)
Show SMILES CC(=O)Oc1ccc2CC[C@H]3C(C)(CCC[C@]3(C)c2c1)C(=O)OC(=O)[C@@]1(C)CCC[C@@]2(C)[C@H]1CCc1ccc(OC(C)=O)cc21
Show InChI InChI=1S/C38H46O7/c1-23(39)43-27-13-9-25-11-15-31-35(3,29(25)21-27)17-7-19-37(31,5)33(41)45-34(42)38(6)20-8-18-36(4)30-22-28(44-24(2)40)14-10-26(30)12-16-32(36)38/h9-10,13-14,21-22,31-32H,7-8,11-12,15-20H2,1-6H3/t31-,32-,35-,36-,37+,38?/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration in LXRSPA alpha binding assay


Bioorg Med Chem Lett 15: 4574-8 (2005)

More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (human))
BDBM50173356
PNG
(1-(4-tert-Butyl-phenyl)-5-(4-chloro-1H-pyrrol-2-yl...)
Show SMILES CC(C)(C)c1ccc(cc1)-n1c(C(O)=O)c(Oc2cccc(c2)C(F)(F)F)c2cc(Oc3cc(Cl)c[nH]3)ccc12
Show InChI InChI=1S/C30H24ClF3N2O4/c1-29(2,3)17-7-9-20(10-8-17)36-24-12-11-22(39-25-14-19(31)16-35-25)15-23(24)27(26(36)28(37)38)40-21-6-4-5-18(13-21)30(32,33)34/h4-16,35H,1-3H3,(H,37,38)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration against human peroxisome proliferator activated receptor gamma in SPA assay


Bioorg Med Chem Lett 15: 5035-8 (2005)

More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))
BDBM234611
PNG
(US9353101, 7)
Show SMILES COc1ncc(cc1-c1cnc(nc1CN1[C@@H](C)[C@H](OC1=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)N1CC(F)C1)-c1c(C)noc1C
Show InChI InChI=1/C31H27F7N6O4/c1-14-25(16(3)48-42-14)18-7-22(27(46-4)39-9-18)23-10-40-28(43-11-21(32)12-43)41-24(23)13-44-15(2)26(47-29(44)45)17-5-19(30(33,34)35)8-20(6-17)31(36,37)38/h5-10,15,21,26H,11-13H2,1-4H3/t15-,26-/s2
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n/an/a 3n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Radiolabeled donor particles are generated by first combining 100 μl of 200 μM butylated hydroxyl toluene in CHCl3, 216 μL of 21.57 mM DOPC ...


US Patent US9353101 (2016)

More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))
BDBM234610
PNG
(US9353101, 6)
Show SMILES COc1ncc(cc1-c1cnc(nc1CN1[C@@H](C)[C@H](OC1=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)N1CC(F)C1)-c1c(C)nn(C)c1C
Show InChI InChI=1/C32H30F7N7O3/c1-15-26(16(2)44(4)43-15)19-8-23(28(48-5)40-10-19)24-11-41-29(45-12-22(33)13-45)42-25(24)14-46-17(3)27(49-30(46)47)18-6-20(31(34,35)36)9-21(7-18)32(37,38)39/h6-11,17,22,27H,12-14H2,1-5H3/t17-,27-/s2
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n/an/a 3n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Radiolabeled donor particles are generated by first combining 100 μl of 200 μM butylated hydroxyl toluene in CHCl3, 216 μL of 21.57 mM DOPC ...


US Patent US9353101 (2016)

More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))
BDBM234607
PNG
(US9353101, 3)
Show SMILES COc1ncc(cc1-c1cnc(nc1CN1[C@@H](C)[C@H](OC1=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)N1CC(F)C1)-c1sc(C)nc1C
Show InChI InChI=1/C31H27F7N6O3S/c1-14-26(48-16(3)41-14)18-7-22(27(46-4)39-9-18)23-10-40-28(43-11-21(32)12-43)42-24(23)13-44-15(2)25(47-29(44)45)17-5-19(30(33,34)35)8-20(6-17)31(36,37)38/h5-10,15,21,25H,11-13H2,1-4H3/t15-,25-/s2
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
Radiolabeled donor particles are generated by first combining 100 μl of 200 μM butylated hydroxyl toluene in CHCl3, 216 μL of 21.57 mM DOPC ...


US Patent US9353101 (2016)

More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))
BDBM234621
PNG
(US9353101, 17)
Show SMILES COc1ncc(cc1-c1cnc(nc1CN1[C@@H](C)[C@H](OC1=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)N1CC(F)C1)-c1c(C)n[nH]c1C
Show InChI InChI=1/C31H28F7N7O3/c1-14-25(15(2)43-42-14)18-7-22(27(47-4)39-9-18)23-10-40-28(44-11-21(32)12-44)41-24(23)13-45-16(3)26(48-29(45)46)17-5-19(30(33,34)35)8-20(6-17)31(36,37)38/h5-10,16,21,26H,11-13H2,1-4H3,(H,42,43)/t16-,26-/s2
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
Radiolabeled donor particles are generated by first combining 100 μl of 200 μM butylated hydroxyl toluene in CHCl3, 216 μL of 21.57 mM DOPC ...


US Patent US9353101 (2016)

More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (human))
BDBM50173344
PNG
(1-(4-tert-Butyl-phenyl)-3-(3-trifluoromethyl-pheno...)
Show SMILES CC(C)(C)c1ccc(cc1)-n1c(C(O)=O)c(Oc2cccc(c2)C(F)(F)F)c2cc(Oc3cc(c[nH]3)C(F)(F)F)ccc12
Show InChI InChI=1S/C31H24F6N2O4/c1-29(2,3)17-7-9-20(10-8-17)39-24-12-11-22(42-25-14-19(16-38-25)31(35,36)37)15-23(24)27(26(39)28(40)41)43-21-6-4-5-18(13-21)30(32,33)34/h4-16,38H,1-3H3,(H,40,41)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration against human peroxisome proliferator activated receptor gamma in SPA assay


Bioorg Med Chem Lett 15: 5035-8 (2005)

More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))
BDBM234664
PNG
(US9353101, 60)
Show SMILES COc1ncc(cc1-c1ccc(nc1CN1[C@@H](C)[C@H](OC1=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)N1CC(F)(F)C1)-c1ccc(cc1C)C(O)=O
Show InChI InChI=1/C35H28F8N4O5/c1-17-8-19(31(48)49)4-5-24(17)21-11-26(30(51-3)44-13-21)25-6-7-28(46-15-33(36,37)16-46)45-27(25)14-47-18(2)29(52-32(47)50)20-9-22(34(38,39)40)12-23(10-20)35(41,42)43/h4-13,18,29H,14-16H2,1-3H3,(H,48,49)/t18-,29-/s2
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
Radiolabeled donor particles are generated by first combining 100 μl of 200 μM butylated hydroxyl toluene in CHCl3, 216 μL of 21.57 mM DOPC ...


US Patent US9353101 (2016)

More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))
BDBM234632
PNG
(US9353101, 28)
Show SMILES COc1ncc(cc1-c1cnc(nc1CN1[C@@H](C)[C@H](OC1=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)N1CC(F)(F)C1)C(C)C
Show InChI InChI=1/C29H27F8N5O3/c1-14(2)17-7-20(24(44-4)38-9-17)21-10-39-25(41-12-27(30,31)13-41)40-22(21)11-42-15(3)23(45-26(42)43)16-5-18(28(32,33)34)8-19(6-16)29(35,36)37/h5-10,14-15,23H,11-13H2,1-4H3/t15-,23-/s2
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
Radiolabeled donor particles are generated by first combining 100 μl of 200 μM butylated hydroxyl toluene in CHCl3, 216 μL of 21.57 mM DOPC ...


US Patent US9353101 (2016)

More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))
BDBM234661
PNG
(US9353101, 57)
Show SMILES COc1ncc(cc1-c1ccc(nc1CN1[C@@H](C)[C@H](OC1=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)N1CC(F)(F)C1)-c1c(C)cc(cc1C)C(=O)OC(C)(C)C
Show InChI InChI=1/C40H38F8N4O5/c1-20-10-24(35(53)57-37(4,5)6)11-21(2)32(20)25-14-29(34(55-7)49-16-25)28-8-9-31(51-18-38(41,42)19-51)50-30(28)17-52-22(3)33(56-36(52)54)23-12-26(39(43,44)45)15-27(13-23)40(46,47)48/h8-16,22,33H,17-19H2,1-7H3/t22-,33-/s2
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
Radiolabeled donor particles are generated by first combining 100 μl of 200 μM butylated hydroxyl toluene in CHCl3, 216 μL of 21.57 mM DOPC ...


US Patent US9353101 (2016)

More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))
BDBM234635
PNG
(US9353101, 31)
Show SMILES COc1ncc(cc1-c1cnc(nc1CN1[C@@H](C)[C@H](OC1=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)N1CCC1)C(C)C
Show InChI InChI=1/C29H29F6N5O3/c1-15(2)18-10-21(25(42-4)36-12-18)22-13-37-26(39-6-5-7-39)38-23(22)14-40-16(3)24(43-27(40)41)17-8-19(28(30,31)32)11-20(9-17)29(33,34)35/h8-13,15-16,24H,5-7,14H2,1-4H3/t16-,24-/s2
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
Radiolabeled donor particles are generated by first combining 100 μl of 200 μM butylated hydroxyl toluene in CHCl3, 216 μL of 21.57 mM DOPC ...


US Patent US9353101 (2016)

More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))
BDBM234666
PNG
(US9353101, 62)
Show SMILES COc1ncc(cc1-c1ccc(nc1CN1[C@@H](C)[C@H](OC1=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)N1CC(F)C1)-c1ccc(cc1C)C(O)=O
Show InChI InChI=1/C35H29F7N4O5/c1-17-8-19(32(47)48)4-5-25(17)21-11-27(31(50-3)43-13-21)26-6-7-29(45-14-24(36)15-45)44-28(26)16-46-18(2)30(51-33(46)49)20-9-22(34(37,38)39)12-23(10-20)35(40,41)42/h4-13,18,24,30H,14-16H2,1-3H3,(H,47,48)/t18-,30-/s2
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
Radiolabeled donor particles are generated by first combining 100 μl of 200 μM butylated hydroxyl toluene in CHCl3, 216 μL of 21.57 mM DOPC ...


US Patent US9353101 (2016)

More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))
BDBM234636
PNG
(US9353101, 32)
Show SMILES COc1ncc(cc1-c1cnc(nc1CN1[C@@H](C)[C@H](OC1=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)N1CC(F)C1)-c1c(C)cc(cc1C)C(O)=O
Show InChI InChI=1/C35H30F7N5O5/c1-16-5-20(31(48)49)6-17(2)28(16)21-9-25(30(51-4)43-11-21)26-12-44-32(46-13-24(36)14-46)45-27(26)15-47-18(3)29(52-33(47)50)19-7-22(34(37,38)39)10-23(8-19)35(40,41)42/h5-12,18,24,29H,13-15H2,1-4H3,(H,48,49)/t18-,29-/s2
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
Radiolabeled donor particles are generated by first combining 100 μl of 200 μM butylated hydroxyl toluene in CHCl3, 216 μL of 21.57 mM DOPC ...


US Patent US9353101 (2016)

More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))
BDBM234662
PNG
(US9353101, 58)
Show SMILES COc1ncc(cc1-c1ccc(nc1CN1[C@@H](C)[C@H](OC1=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)N1CC(F)(F)C1)-c1c(C)cc(cc1C)C(O)=O
Show InChI InChI=1/C36H30F8N4O5/c1-17-7-21(32(49)50)8-18(2)29(17)22-11-26(31(52-4)45-13-22)25-5-6-28(47-15-34(37,38)16-47)46-27(25)14-48-19(3)30(53-33(48)51)20-9-23(35(39,40)41)12-24(10-20)36(42,43)44/h5-13,19,30H,14-16H2,1-4H3,(H,49,50)/t19-,30-/s2
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
Radiolabeled donor particles are generated by first combining 100 μl of 200 μM butylated hydroxyl toluene in CHCl3, 216 μL of 21.57 mM DOPC ...


US Patent US9353101 (2016)

More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))
BDBM234637
PNG
(US9353101, 33)
Show SMILES COc1ncc(cc1-c1cnc(nc1CN1[C@@H](C)[C@H](OC1=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)N1CC(F)C1)-c1c(C)cc(cc1C)-c1n[nH]c(=O)o1
Show InChI InChI=1/C36H30F7N7O5/c1-16-5-20(30-47-48-33(51)55-30)6-17(2)28(16)21-9-25(31(53-4)44-11-21)26-12-45-32(49-13-24(37)14-49)46-27(26)15-50-18(3)29(54-34(50)52)19-7-22(35(38,39)40)10-23(8-19)36(41,42)43/h5-12,18,24,29H,13-15H2,1-4H3,(H,48,51)/t18-,29-/s2
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
Radiolabeled donor particles are generated by first combining 100 μl of 200 μM butylated hydroxyl toluene in CHCl3, 216 μL of 21.57 mM DOPC ...


US Patent US9353101 (2016)

More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))
BDBM234651
PNG
(US9353101, 47)
Show SMILES COc1ncc(cc1-c1cnc(nc1CN1[C@@H](C)[C@H](OC1=O)c1cc(F)cc(c1)C(F)(F)F)N1CC(F)(F)C1)-c1ccc(cc1C)C(O)=O
Show InChI InChI=1/C33H27F6N5O5/c1-16-6-18(29(45)46)4-5-23(16)20-9-24(28(48-3)40-11-20)25-12-41-30(43-14-32(35,36)15-43)42-26(25)13-44-17(2)27(49-31(44)47)19-7-21(33(37,38)39)10-22(34)8-19/h4-12,17,27H,13-15H2,1-3H3,(H,45,46)/t17-,27-/s2
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
Radiolabeled donor particles are generated by first combining 100 μl of 200 μM butylated hydroxyl toluene in CHCl3, 216 μL of 21.57 mM DOPC ...


US Patent US9353101 (2016)

More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))
BDBM234623
PNG
(US9353101, 19)
Show SMILES CCn1nc(C)c(c1C)-c1cnc(OC)c(c1)-c1cnc(nc1CN1[C@@H](C)[C@H](OC1=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)N1CC(F)C1
Show InChI InChI=1/C33H32F7N7O3/c1-6-47-17(3)27(16(2)44-47)20-9-24(29(49-5)41-11-20)25-12-42-30(45-13-23(34)14-45)43-26(25)15-46-18(4)28(50-31(46)48)19-7-21(32(35,36)37)10-22(8-19)33(38,39)40/h7-12,18,23,28H,6,13-15H2,1-5H3/t18-,28-/s2
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
Radiolabeled donor particles are generated by first combining 100 μl of 200 μM butylated hydroxyl toluene in CHCl3, 216 μL of 21.57 mM DOPC ...


US Patent US9353101 (2016)

More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))
BDBM234660
PNG
(US9353101, 56)
Show SMILES COc1ncc(cc1-c1ccc(nc1CN1[C@@H](C)[C@H](OC1=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)N1CCOCC1)-c1ccc(cc1C)C(O)=O
Show InChI InChI=1/C36H32F6N4O6/c1-19-12-21(33(47)48)4-5-26(19)23-15-28(32(50-3)43-17-23)27-6-7-30(45-8-10-51-11-9-45)44-29(27)18-46-20(2)31(52-34(46)49)22-13-24(35(37,38)39)16-25(14-22)36(40,41)42/h4-7,12-17,20,31H,8-11,18H2,1-3H3,(H,47,48)/t20-,31-/s2
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
Radiolabeled donor particles are generated by first combining 100 μl of 200 μM butylated hydroxyl toluene in CHCl3, 216 μL of 21.57 mM DOPC ...


US Patent US9353101 (2016)

More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))
BDBM234646
PNG
(US9353101, 42)
Show SMILES COc1ncc(cc1-c1cnc(nc1CN1[C@@H](C)[C@H](OC1=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)N1CC(F)(F)C1)-c1ccc(cc1C)C(O)=O
Show InChI InChI=1/C34H27F8N5O5/c1-16-6-18(29(48)49)4-5-23(16)20-9-24(28(51-3)43-11-20)25-12-44-30(46-14-32(35,36)15-46)45-26(25)13-47-17(2)27(52-31(47)50)19-7-21(33(37,38)39)10-22(8-19)34(40,41)42/h4-12,17,27H,13-15H2,1-3H3,(H,48,49)/t17-,27-/s2
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
Radiolabeled donor particles are generated by first combining 100 μl of 200 μM butylated hydroxyl toluene in CHCl3, 216 μL of 21.57 mM DOPC ...


US Patent US9353101 (2016)

More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))
BDBM234639
PNG
(US9353101, 35)
Show SMILES COc1ncc(cc1-c1cnc(nc1CN1[C@@H](C)[C@H](OC1=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)N1CCOCC1)-c1c(C)cc(cc1C)-c1n[nH]c(=O)o1
Show InChI InChI=1/C37H33F6N7O6/c1-18-9-22(31-47-48-34(51)56-31)10-19(2)29(18)23-13-26(32(53-4)44-15-23)27-16-45-33(49-5-7-54-8-6-49)46-28(27)17-50-20(3)30(55-35(50)52)21-11-24(36(38,39)40)14-25(12-21)37(41,42)43/h9-16,20,30H,5-8,17H2,1-4H3,(H,48,51)/t20-,30-/s2
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
Radiolabeled donor particles are generated by first combining 100 μl of 200 μM butylated hydroxyl toluene in CHCl3, 216 μL of 21.57 mM DOPC ...


US Patent US9353101 (2016)

More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))
BDBM234638
PNG
(US9353101, 34)
Show SMILES COc1ncc(cc1-c1cnc(nc1CN1[C@@H](C)[C@H](OC1=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)N1CCOCC1)-c1c(C)cc(cc1C)C(O)=O
Show InChI InChI=1/C36H33F6N5O6/c1-18-9-22(32(48)49)10-19(2)29(18)23-13-26(31(51-4)43-15-23)27-16-44-33(46-5-7-52-8-6-46)45-28(27)17-47-20(3)30(53-34(47)50)21-11-24(35(37,38)39)14-25(12-21)36(40,41)42/h9-16,20,30H,5-8,17H2,1-4H3,(H,48,49)/t20-,30-/s2
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
Radiolabeled donor particles are generated by first combining 100 μl of 200 μM butylated hydroxyl toluene in CHCl3, 216 μL of 21.57 mM DOPC ...


US Patent US9353101 (2016)

More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))
BDBM234641
PNG
(US9353101, 37)
Show SMILES COc1ncc(cc1-c1cnc(nc1CN1[C@@H](C)[C@H](OC1=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)N1CC(F)C1)-c1ccc(cc1C)C(=O)Nc1nnn[nH]1
Show InChI InChI=1/C35H29F7N10O4/c1-16-6-18(29(53)46-31-47-49-50-48-31)4-5-24(16)20-9-25(30(55-3)43-11-20)26-12-44-32(51-13-23(36)14-51)45-27(26)15-52-17(2)28(56-33(52)54)19-7-21(34(37,38)39)10-22(8-19)35(40,41)42/h4-12,17,23,28H,13-15H2,1-3H3,(H2,46,47,48,49,50,53)/t17-,28-/s2
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
Radiolabeled donor particles are generated by first combining 100 μl of 200 μM butylated hydroxyl toluene in CHCl3, 216 μL of 21.57 mM DOPC ...


US Patent US9353101 (2016)

More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))
BDBM234606
PNG
(US9353101, 2)
Show SMILES COc1ncc(cc1-c1cnc(nc1CN1[C@@H](C)[C@H](OC1=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)N1CC(F)C1)C(C)C
Show InChI InChI=1/C29H28F7N5O3/c1-14(2)17-7-21(25(43-4)37-9-17)22-10-38-26(40-11-20(30)12-40)39-23(22)13-41-15(3)24(44-27(41)42)16-5-18(28(31,32)33)8-19(6-16)29(34,35)36/h5-10,14-15,20,24H,11-13H2,1-4H3/t15-,24-/s2
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
First, low density lipoprotein (LDL) (Meridian) was biotinylated by incubating LDL with biotin for 1 hour on ice, after which it was dialyzed to remo...


US Patent US9353101 (2016)

More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (human))
BDBM50173351
PNG
(1-(4-tert-Butyl-phenyl)-5-(1H-pyrrol-2-yloxy)-3-(3...)
Show SMILES CC(C)(C)c1ccc(cc1)-n1c(C(O)=O)c(Oc2cccc(c2)C(F)(F)F)c2cc(Oc3ccc[nH]3)ccc12
Show InChI InChI=1S/C30H25F3N2O4/c1-29(2,3)18-9-11-20(12-10-18)35-24-14-13-22(38-25-8-5-15-34-25)17-23(24)27(26(35)28(36)37)39-21-7-4-6-19(16-21)30(31,32)33/h4-17,34H,1-3H3,(H,36,37)
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n/an/a 11n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration against human peroxisome proliferator activated receptor gamma in SPA assay


Bioorg Med Chem Lett 15: 5035-8 (2005)

More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))
BDBM234645
PNG
(US9353101, 41)
Show SMILES COc1ncc(cc1-c1cnc(nc1CN1[C@@H](C)[C@H](OC1=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)N1CCOCC1)-c1ccc(cc1C)C(=O)Nc1nnn[nH]1
Show InChI InChI=1/C36H32F6N10O5/c1-18-10-20(30(53)46-32-47-49-50-48-32)4-5-25(18)22-13-26(31(55-3)43-15-22)27-16-44-33(51-6-8-56-9-7-51)45-28(27)17-52-19(2)29(57-34(52)54)21-11-23(35(37,38)39)14-24(12-21)36(40,41)42/h4-5,10-16,19,29H,6-9,17H2,1-3H3,(H2,46,47,48,49,50,53)/t19-,29-/s2
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n/an/a 11n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Radiolabeled donor particles are generated by first combining 100 μl of 200 μM butylated hydroxyl toluene in CHCl3, 216 μL of 21.57 mM DOPC ...


US Patent US9353101 (2016)

More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))
BDBM234640
PNG
(US9353101, 36)
Show SMILES COc1ncc(cc1-c1cnc(nc1CN1[C@@H](C)[C@H](OC1=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)N1CC(F)C1)-c1ccc(cc1C)C(O)=O
Show InChI InChI=1/C34H28F7N5O5/c1-16-6-18(30(47)48)4-5-24(16)20-9-25(29(50-3)42-11-20)26-12-43-31(45-13-23(35)14-45)44-27(26)15-46-17(2)28(51-32(46)49)19-7-21(33(36,37)38)10-22(8-19)34(39,40)41/h4-12,17,23,28H,13-15H2,1-3H3,(H,47,48)/t17-,28-/s2
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
Radiolabeled donor particles are generated by first combining 100 μl of 200 μM butylated hydroxyl toluene in CHCl3, 216 μL of 21.57 mM DOPC ...


US Patent US9353101 (2016)

More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))
BDBM234650
PNG
(US9353101, 46)
Show SMILES COc1ncc(cc1-c1cnc(nc1CN1[C@@H](C)[C@H](OC1=O)c1cc(F)cc(c1)C(F)(F)F)N1CC(F)C1)-c1ccc(cc1C)C(O)=O
Show InChI InChI=1/C33H28F5N5O5/c1-16-6-18(30(44)45)4-5-24(16)20-9-25(29(47-3)39-11-20)26-12-40-31(42-13-23(35)14-42)41-27(26)15-43-17(2)28(48-32(43)46)19-7-21(33(36,37)38)10-22(34)8-19/h4-12,17,23,28H,13-15H2,1-3H3,(H,44,45)/t17-,28-/s2
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
Radiolabeled donor particles are generated by first combining 100 μl of 200 μM butylated hydroxyl toluene in CHCl3, 216 μL of 21.57 mM DOPC ...


US Patent US9353101 (2016)

More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))
BDBM234642
PNG
(US9353101, 38)
Show SMILES COc1ncc(cc1-c1cnc(nc1CN1[C@@H](C)[C@H](OC1=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)N1CC(F)C1)-c1ccc(cc1C)-c1n[nH]c(=O)o1
Show InChI InChI=1/C35H28F7N7O5/c1-16-6-18(29-46-47-32(50)54-29)4-5-24(16)20-9-25(30(52-3)43-11-20)26-12-44-31(48-13-23(36)14-48)45-27(26)15-49-17(2)28(53-33(49)51)19-7-21(34(37,38)39)10-22(8-19)35(40,41)42/h4-12,17,23,28H,13-15H2,1-3H3,(H,47,50)/t17-,28-/s2
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
Radiolabeled donor particles are generated by first combining 100 μl of 200 μM butylated hydroxyl toluene in CHCl3, 216 μL of 21.57 mM DOPC ...


US Patent US9353101 (2016)

More data for this
Ligand-Target Pair
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (Human))
BDBM50167700
PNG
((1S,4aS,10aR)-6-Hydroxy-1,4a-dimethyl-1,2,3,4,4a,9...)
Show SMILES CC1(COC(=O)[C@@]2(C)CCC[C@@]3(C)[C@H]2CCc2ccc(O)cc32)CCC[C@@]2(C)[C@H]1CCc1ccc(O)cc21
Show InChI InChI=1S/C34H44O4/c1-31(15-5-16-32(2)26-19-24(35)11-7-22(26)9-13-28(31)32)21-38-30(37)34(4)18-6-17-33(3)27-20-25(36)12-8-23(27)10-14-29(33)34/h7-8,11-12,19-20,28-29,35-36H,5-6,9-10,13-18,21H2,1-4H3/t28-,29+,31?,32+,33+,34-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H2]-F3-methyl AA (1) from liver X receptor-beta in SPA assay


Bioorg Med Chem Lett 15: 2824-8 (2005)

More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))
BDBM234622
PNG
(US9353101, 18)
Show SMILES CCCn1nc(C)c(c1C)-c1cnc(OC)c(c1)-c1cnc(nc1CN1[C@@H](C)[C@H](OC1=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)N1CC(F)C1
Show InChI InChI=1/C34H34F7N7O3/c1-6-7-48-18(3)28(17(2)45-48)21-10-25(30(50-5)42-12-21)26-13-43-31(46-14-24(35)15-46)44-27(26)16-47-19(4)29(51-32(47)49)20-8-22(33(36,37)38)11-23(9-20)34(39,40)41/h8-13,19,24,29H,6-7,14-16H2,1-5H3/t19-,29-/s2
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
Radiolabeled donor particles are generated by first combining 100 μl of 200 μM butylated hydroxyl toluene in CHCl3, 216 μL of 21.57 mM DOPC ...


US Patent US9353101 (2016)

More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (human))
BDBM50173359
PNG
(1-(4-tert-Butyl-phenyl)-3-(3-trifluoromethyl-pheno...)
Show SMILES CC(C)(C)c1ccc(cc1)-n1c(C(O)=O)c(Oc2cccc(c2)C(F)(F)F)c2ccccc12
Show InChI InChI=1S/C26H22F3NO3/c1-25(2,3)16-11-13-18(14-12-16)30-21-10-5-4-9-20(21)23(22(30)24(31)32)33-19-8-6-7-17(15-19)26(27,28)29/h4-15H,1-3H3,(H,31,32)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration against human peroxisome proliferator activated receptor gamma in SPA assay


Bioorg Med Chem Lett 15: 5035-8 (2005)

More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))
BDBM234614
PNG
(US9353101, 10)
Show SMILES CCOc1ncc(cc1-c1cnc(nc1CN1[C@@H](C)[C@H](OC1=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)N1CC(F)C1)C(F)(F)F
Show InChI InChI=1/C28H23F10N5O3/c1-3-45-23-19(7-17(8-39-23)28(36,37)38)20-9-40-24(42-10-18(29)11-42)41-21(20)12-43-13(2)22(46-25(43)44)14-4-15(26(30,31)32)6-16(5-14)27(33,34)35/h4-9,13,18,22H,3,10-12H2,1-2H3/t13-,22-/s2
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
Radiolabeled donor particles are generated by first combining 100 μl of 200 μM butylated hydroxyl toluene in CHCl3, 216 μL of 21.57 mM DOPC ...


US Patent US9353101 (2016)

More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))
BDBM234643
PNG
(US9353101, 39)
Show SMILES COc1ncc(cc1-c1cnc(nc1CN1[C@@H](C)[C@H](OC1=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)N1CCOCC1)-c1ccc(cc1C)C(O)=O
Show InChI InChI=1/C35H31F6N5O6/c1-18-10-20(31(47)48)4-5-25(18)22-13-26(30(50-3)42-15-22)27-16-43-32(45-6-8-51-9-7-45)44-28(27)17-46-19(2)29(52-33(46)49)21-11-23(34(36,37)38)14-24(12-21)35(39,40)41/h4-5,10-16,19,29H,6-9,17H2,1-3H3,(H,47,48)/t19-,29-/s2
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
Radiolabeled donor particles are generated by first combining 100 μl of 200 μM butylated hydroxyl toluene in CHCl3, 216 μL of 21.57 mM DOPC ...


US Patent US9353101 (2016)

More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (human))
BDBM50173348
PNG
(1-(4-tert-Butyl-phenyl)-5-chloro-3-(4-chloro-3-tri...)
Show SMILES CC(C)(C)c1ccc(cc1)-n1c(C(O)=O)c(Oc2ccc(Cl)c(c2)C(F)(F)F)c2cc(Cl)ccc12
Show InChI InChI=1S/C26H20Cl2F3NO3/c1-25(2,3)14-4-7-16(8-5-14)32-21-11-6-15(27)12-18(21)23(22(32)24(33)34)35-17-9-10-20(28)19(13-17)26(29,30)31/h4-13H,1-3H3,(H,33,34)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration against human peroxisome proliferator activated receptor gamma in SPA assay


Bioorg Med Chem Lett 15: 5035-8 (2005)

More data for this
Ligand-Target Pair
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (human))
BDBM50167700
PNG
((1S,4aS,10aR)-6-Hydroxy-1,4a-dimethyl-1,2,3,4,4a,9...)
Show SMILES CC1(COC(=O)[C@@]2(C)CCC[C@@]3(C)[C@H]2CCc2ccc(O)cc32)CCC[C@@]2(C)[C@H]1CCc1ccc(O)cc21
Show InChI InChI=1S/C34H44O4/c1-31(15-5-16-32(2)26-19-24(35)11-7-22(26)9-13-28(31)32)21-38-30(37)34(4)18-6-17-33(3)27-20-25(36)12-8-23(27)10-14-29(33)34/h7-8,11-12,19-20,28-29,35-36H,5-6,9-10,13-18,21H2,1-4H3/t28-,29+,31?,32+,33+,34-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Effective concentration against liver X receptor-alpha in HEK293 cell transactivation assay


Bioorg Med Chem Lett 15: 2824-8 (2005)

More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))
BDBM234620
PNG
(US9353101, 16)
Show SMILES COc1ncc(cc1-c1cnc(nc1CN1[C@@H](C)[C@H](OC1=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)N1CC(F)C1)C(C)(O)C(F)(F)F
Show InChI InChI=1/C29H25F10N5O4/c1-13-22(14-4-15(27(31,32)33)6-16(5-14)28(34,35)36)48-25(45)44(13)12-21-20(9-41-24(42-21)43-10-18(30)11-43)19-7-17(8-40-23(19)47-3)26(2,46)29(37,38)39/h4-9,13,18,22,46H,10-12H2,1-3H3/t13-,22-,26?/s2
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
Radiolabeled donor particles are generated by first combining 100 μl of 200 μM butylated hydroxyl toluene in CHCl3, 216 μL of 21.57 mM DOPC ...


US Patent US9353101 (2016)

More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))
BDBM234613
PNG
(US9353101, 9)
Show SMILES COc1ncc(cc1-c1cnc(nc1CN1[C@@H](C)[C@H](OC1=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)N1CC(F)C1)C(F)(F)F
Show InChI InChI=1/C27H21F10N5O3/c1-12-21(13-3-14(25(29,30)31)5-15(4-13)26(32,33)34)45-24(43)42(12)11-20-19(8-39-23(40-20)41-9-17(28)10-41)18-6-16(27(35,36)37)7-38-22(18)44-2/h3-8,12,17,21H,9-11H2,1-2H3/t12-,21-/s2
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
Radiolabeled donor particles are generated by first combining 100 μl of 200 μM butylated hydroxyl toluene in CHCl3, 216 μL of 21.57 mM DOPC ...


US Patent US9353101 (2016)

More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))
BDBM234665
PNG
(US9353101, 61)
Show SMILES COc1ncc(cc1-c1ccc(nc1CN1[C@@H](C)[C@H](OC1=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)N1CC(F)C1)-c1ccc(cc1C)C(=O)OC(C)(C)C
Show InChI InChI=1/C39H37F7N4O5/c1-20-11-22(35(51)55-37(3,4)5)7-8-28(20)24-14-30(34(53-6)47-16-24)29-9-10-32(49-17-27(40)18-49)48-31(29)19-50-21(2)33(54-36(50)52)23-12-25(38(41,42)43)15-26(13-23)39(44,45)46/h7-16,21,27,33H,17-19H2,1-6H3/t21-,33-/s2
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
Radiolabeled donor particles are generated by first combining 100 μl of 200 μM butylated hydroxyl toluene in CHCl3, 216 μL of 21.57 mM DOPC ...


US Patent US9353101 (2016)

More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))
BDBM234627
PNG
(US9353101, 23)
Show SMILES COc1ncc(cc1-c1cnc(nc1CN1[C@@H](C)[C@H](OC1=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)N1CC(F)(F)C1)-c1c(C)n[nH]c1C
Show InChI InChI=1/C31H27F8N7O3/c1-14-24(15(2)44-43-14)18-7-21(26(48-4)40-9-18)22-10-41-27(45-12-29(32,33)13-45)42-23(22)11-46-16(3)25(49-28(46)47)17-5-19(30(34,35)36)8-20(6-17)31(37,38)39/h5-10,16,25H,11-13H2,1-4H3,(H,43,44)/t16-,25-/s2
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
Radiolabeled donor particles are generated by first combining 100 μl of 200 μM butylated hydroxyl toluene in CHCl3, 216 μL of 21.57 mM DOPC ...


US Patent US9353101 (2016)

More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))
BDBM234652
PNG
(US9353101, 48)
Show SMILES COc1ncc(cc1-c1cnc(nc1CN1[C@@H](C)[C@H](OC1=O)c1cc(F)cc(c1)C(F)(F)F)N1CC(F)C1)-c1c(C)cc(cc1C)C(O)=O
Show InChI InChI=1/C34H30F5N5O5/c1-16-5-20(31(45)46)6-17(2)28(16)21-9-25(30(48-4)40-11-21)26-12-41-32(43-13-24(36)14-43)42-27(26)15-44-18(3)29(49-33(44)47)19-7-22(34(37,38)39)10-23(35)8-19/h5-12,18,24,29H,13-15H2,1-4H3,(H,45,46)/t18-,29-/s2
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
Radiolabeled donor particles are generated by first combining 100 μl of 200 μM butylated hydroxyl toluene in CHCl3, 216 μL of 21.57 mM DOPC ...


US Patent US9353101 (2016)

More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))
BDBM234663
PNG
(US9353101, 59)
Show SMILES COc1ncc(cc1-c1ccc(nc1CN1[C@@H](C)[C@H](OC1=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)N1CC(F)(F)C1)-c1ccc(cc1C)C(=O)OC(C)(C)C
Show InChI InChI=1/C39H36F8N4O5/c1-20-11-22(34(52)56-36(3,4)5)7-8-27(20)24-14-29(33(54-6)48-16-24)28-9-10-31(50-18-37(40,41)19-50)49-30(28)17-51-21(2)32(55-35(51)53)23-12-25(38(42,43)44)15-26(13-23)39(45,46)47/h7-16,21,32H,17-19H2,1-6H3/t21-,32-/s2
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
Radiolabeled donor particles are generated by first combining 100 μl of 200 μM butylated hydroxyl toluene in CHCl3, 216 μL of 21.57 mM DOPC ...


US Patent US9353101 (2016)

More data for this
Ligand-Target Pair
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