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Compile Data Set for Download or QSAR

Found 2598 hits with Last Name = 'singh' and Initial = 'sb'   
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))
BDBM50177016
PNG
(CHEMBL3814501)
Show SMILES CC(C)[C@@H]1CN(CCN1c1ncc(Cl)c(n1)C(F)(F)F)c1ccc(F)c(c1)S(C)(=O)=O
Show InChI InChI=1/C19H21ClF4N4O2S/c1-11(2)15-10-27(12-4-5-14(21)16(8-12)31(3,29)30)6-7-28(15)18-25-9-13(20)17(26-18)19(22,23)24/h4-5,8-9,11,15H,6-7,10H2,1-3H3/t15-/s2
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1n/an/an/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]TO901317 from LXRbeta ligand binding domain (unknown origin) after 30 mins by liquid scintillation counting


J Med Chem 59: 3264-71 (2016)

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


(Homo sapiens (Human))
BDBM50177012
PNG
(CHEMBL3814153)
Show SMILES CC(C)[C@@H]1CN(CCN1c1nccc(n1)C(F)(F)F)c1ccc(F)c(c1)S(C)(=O)=O
Show InChI InChI=1/C19H22F4N4O2S/c1-12(2)15-11-26(13-4-5-14(20)16(10-13)30(3,28)29)8-9-27(15)18-24-7-6-17(25-18)19(21,22)23/h4-7,10,12,15H,8-9,11H2,1-3H3/t15-/s2
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1n/an/an/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]TO901317 from LXRbeta ligand binding domain (unknown origin) after 30 mins by liquid scintillation counting


J Med Chem 59: 3264-71 (2016)

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


(Homo sapiens (Human))
BDBM50177010
PNG
(CHEMBL3814006)
Show SMILES CS(=O)(=O)c1cc(ccc1CO)-c1ccc(CN(Cc2ccccc2)S(=O)(=O)c2ccccc2C(F)(F)F)s1
Show InChI InChI=1S/C27H24F3NO5S3/c1-38(33,34)26-15-20(11-12-21(26)18-32)24-14-13-22(37-24)17-31(16-19-7-3-2-4-8-19)39(35,36)25-10-6-5-9-23(25)27(28,29)30/h2-15,32H,16-18H2,1H3
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1.30n/an/an/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]TO901317 from LXRbeta ligand binding domain (unknown origin) after 30 mins by liquid scintillation counting


J Med Chem 59: 3264-71 (2016)

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


(Homo sapiens (Human))
BDBM50177015
PNG
(CHEMBL3814206)
Show SMILES CC(C)[C@@H]1CN(CCN1c1ncc(CO)c(n1)C(F)(F)F)c1ccc(CO)c(c1)S(C)(=O)=O
Show InChI InChI=1/C21H27F3N4O4S/c1-13(2)17-10-27(16-5-4-14(11-29)18(8-16)33(3,31)32)6-7-28(17)20-25-9-15(12-30)19(26-20)21(22,23)24/h4-5,8-9,13,17,29-30H,6-7,10-12H2,1-3H3/t17-/s2
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3n/an/an/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]TO901317 from LXRbeta ligand binding domain (unknown origin) after 30 mins by liquid scintillation counting


J Med Chem 59: 3264-71 (2016)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (human))
BDBM50177016
PNG
(CHEMBL3814501)
Show SMILES CC(C)[C@@H]1CN(CCN1c1ncc(Cl)c(n1)C(F)(F)F)c1ccc(F)c(c1)S(C)(=O)=O
Show InChI InChI=1/C19H21ClF4N4O2S/c1-11(2)15-10-27(12-4-5-14(21)16(8-12)31(3,29)30)6-7-28(15)18-25-9-13(20)17(26-18)19(22,23)24/h4-5,8-9,11,15H,6-7,10H2,1-3H3/t15-/s2
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3n/an/an/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]TO901317 from LXRalpha ligand binding domain (unknown origin) after 30 mins by liquid scintillation counting


J Med Chem 59: 3264-71 (2016)

More data for this
Ligand-Target Pair
Liver X receptor beta (LXRB)


(Homo sapiens (Human))
BDBM155261
PNG
(US9006244, E4a)
Show SMILES CC(C)[C@H]1N(CCn2c1cc1cc(CO)c(cc21)S(C)(=O)=O)c1nccc(n1)C(F)(F)F
Show InChI InChI=1/C21H23F3N4O3S/c1-12(2)19-16-9-13-8-14(11-29)17(32(3,30)31)10-15(13)27(16)6-7-28(19)20-25-5-4-18(26-20)21(22,23)24/h4-5,8-10,12,19,29H,6-7,11H2,1-3H3/t19-/s2
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US Patent
4n/an/an/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.

US Patent


Assay Description
Compounds of the invention were assessed in a competition binding assay where different concentrations of compounds were incubated with the LXR ligan...


US Patent US9006244 (2015)

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


(Homo sapiens (Human))
BDBM50177011
PNG
(CHEMBL3815014)
Show SMILES CC(C)[C@@H]1CN(CCN1c1nccc(n1)C(F)(F)F)c1cccc(c1)S(C)(=O)=O
Show InChI InChI=1/C19H23F3N4O2S/c1-13(2)16-12-25(14-5-4-6-15(11-14)29(3,27)28)9-10-26(16)18-23-8-7-17(24-18)19(20,21)22/h4-8,11,13,16H,9-10,12H2,1-3H3/t16-/s2
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4n/an/an/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]TO901317 from LXRbeta ligand binding domain (unknown origin) after 30 mins by liquid scintillation counting


J Med Chem 59: 3264-71 (2016)

More data for this
Ligand-Target Pair
Protein Farnesyltransferase (PFT) Chain B


(Homo sapiens (human))
BDBM50287709
PNG
((E)-3-Carboxy-2-(16-sulfooxy-hexadecyl)-pent-2-ene...)
Show SMILES OC(=O)C\C(C(O)=O)=C(\CCCCCCCCCCCCCCCCOS(O)(=O)=O)C(O)=O
Show InChI InChI=1S/C22H38O10S/c23-20(24)17-19(22(27)28)18(21(25)26)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-32-33(29,30)31/h1-17H2,(H,23,24)(H,25,26)(H,27,28)(H,29,30,31)/b19-18+
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4.5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition of human recombinant Protein farnesyltransferase with respect to FPP


Bioorg Med Chem Lett 6: 2081-2084 (1996)

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


(Homo sapiens (Human))
BDBM50177018
PNG
(CHEMBL3814478)
Show SMILES CC(C)[C@@H]1CN(CCN1c1ncc(c(n1)C(F)(F)F)C(C)(C)O)c1ccc(F)c(c1)S(C)(=O)=O
Show InChI InChI=1/C22H28F4N4O3S/c1-13(2)17-12-29(14-6-7-16(23)18(10-14)34(5,32)33)8-9-30(17)20-27-11-15(21(3,4)31)19(28-20)22(24,25)26/h6-7,10-11,13,17,31H,8-9,12H2,1-5H3/t17-/s2
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8n/an/an/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]TO901317 from LXRbeta ligand binding domain (unknown origin) after 30 mins by liquid scintillation counting


J Med Chem 59: 3264-71 (2016)

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


(Homo sapiens (Human))
BDBM50177017
PNG
(CHEMBL3815001)
Show SMILES CC(C)[C@@H]1CN(CCN1c1ncc(CO)c(n1)C(F)(F)F)c1ccc(F)c(c1)S(C)(=O)=O
Show InChI InChI=1/C20H24F4N4O3S/c1-12(2)16-10-27(14-4-5-15(21)17(8-14)32(3,30)31)6-7-28(16)19-25-9-13(11-29)18(26-19)20(22,23)24/h4-5,8-9,12,16,29H,6-7,10-11H2,1-3H3/t16-/s2
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9n/an/an/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]TO901317 from LXRbeta ligand binding domain (unknown origin) after 30 mins by liquid scintillation counting


J Med Chem 59: 3264-71 (2016)

More data for this
Ligand-Target Pair
Liver X receptor beta (LXRB)


(Homo sapiens (Human))
BDBM155257
PNG
(US9006244, E2a)
Show SMILES CC(C)[C@H]1N(CCn2c1nc1cc(CO)c(cc21)S(C)(=O)=O)c1nccc(n1)C(F)(F)F
Show InChI InChI=1/C20H22F3N5O3S/c1-11(2)17-18-25-13-8-12(10-29)15(32(3,30)31)9-14(13)27(18)6-7-28(17)19-24-5-4-16(26-19)20(21,22)23/h4-5,8-9,11,17,29H,6-7,10H2,1-3H3/t17-/s2
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US Patent
20n/an/an/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.

US Patent


Assay Description
Compounds of the invention were assessed in a competition binding assay where different concentrations of compounds were incubated with the LXR ligan...


US Patent US9006244 (2015)

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


(Homo sapiens (human))
BDBM50177010
PNG
(CHEMBL3814006)
Show SMILES CS(=O)(=O)c1cc(ccc1CO)-c1ccc(CN(Cc2ccccc2)S(=O)(=O)c2ccccc2C(F)(F)F)s1
Show InChI InChI=1S/C27H24F3NO5S3/c1-38(33,34)26-15-20(11-12-21(26)18-32)24-14-13-22(37-24)17-31(16-19-7-3-2-4-8-19)39(35,36)25-10-6-5-9-23(25)27(28,29)30/h2-15,32H,16-18H2,1H3
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20n/an/an/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]TO901317 from LXRalpha ligand binding domain (unknown origin) after 30 mins by liquid scintillation counting


J Med Chem 59: 3264-71 (2016)

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


(Homo sapiens (human))
BDBM50177012
PNG
(CHEMBL3814153)
Show SMILES CC(C)[C@@H]1CN(CCN1c1nccc(n1)C(F)(F)F)c1ccc(F)c(c1)S(C)(=O)=O
Show InChI InChI=1/C19H22F4N4O2S/c1-12(2)15-11-26(13-4-5-14(20)16(10-13)30(3,28)29)8-9-27(15)18-24-7-6-17(25-18)19(21,22)23/h4-7,10,12,15H,8-9,11H2,1-3H3/t15-/s2
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25n/an/an/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]TO901317 from LXRalpha ligand binding domain (unknown origin) after 30 mins by liquid scintillation counting


J Med Chem 59: 3264-71 (2016)

More data for this
Ligand-Target Pair
Liver X receptor beta (LXRB)


(Homo sapiens (Human))
BDBM155259
PNG
(US9006244, E3a)
Show SMILES CC(C)[C@H]1N(CCn2c1cc1ccc(cc21)S(C)(=O)=O)c1nccc(n1)C(F)(F)F
Show InChI InChI=1/C20H21F3N4O2S/c1-12(2)18-16-10-13-4-5-14(30(3,28)29)11-15(13)26(16)8-9-27(18)19-24-7-6-17(25-19)20(21,22)23/h4-7,10-12,18H,8-9H2,1-3H3/t18-/s2
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US Patent
27n/an/an/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.

US Patent


Assay Description
Compounds of the invention were assessed in a competition binding assay where different concentrations of compounds were incubated with the LXR ligan...


US Patent US9006244 (2015)

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


(Homo sapiens (human))
BDBM155261
PNG
(US9006244, E4a)
Show SMILES CC(C)[C@H]1N(CCn2c1cc1cc(CO)c(cc21)S(C)(=O)=O)c1nccc(n1)C(F)(F)F
Show InChI InChI=1/C21H23F3N4O3S/c1-12(2)19-16-9-13-8-14(11-29)17(32(3,30)31)10-15(13)27(16)6-7-28(19)20-25-5-4-18(26-20)21(22,23)24/h4-5,8-10,12,19,29H,6-7,11H2,1-3H3/t19-/s2
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43n/an/an/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.

US Patent


Assay Description
Compounds of the invention were assessed in a competition binding assay where different concentrations of compounds were incubated with the LXR ligan...


US Patent US9006244 (2015)

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


(Homo sapiens (human))
BDBM50177011
PNG
(CHEMBL3815014)
Show SMILES CC(C)[C@@H]1CN(CCN1c1nccc(n1)C(F)(F)F)c1cccc(c1)S(C)(=O)=O
Show InChI InChI=1/C19H23F3N4O2S/c1-13(2)16-12-25(14-5-4-6-15(11-14)29(3,27)28)9-10-26(16)18-23-8-7-17(24-18)19(20,21)22/h4-8,11,13,16H,9-10,12H2,1-3H3/t16-/s2
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43n/an/an/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]TO901317 from LXRalpha ligand binding domain (unknown origin) after 30 mins by liquid scintillation counting


J Med Chem 59: 3264-71 (2016)

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


(Homo sapiens (human))
BDBM50177015
PNG
(CHEMBL3814206)
Show SMILES CC(C)[C@@H]1CN(CCN1c1ncc(CO)c(n1)C(F)(F)F)c1ccc(CO)c(c1)S(C)(=O)=O
Show InChI InChI=1/C21H27F3N4O4S/c1-13(2)17-10-27(16-5-4-14(11-29)18(8-16)33(3,31)32)6-7-28(17)20-25-9-15(12-30)19(26-20)21(22,23)24/h4-5,8-9,13,17,29-30H,6-7,10-12H2,1-3H3/t17-/s2
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81n/an/an/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]TO901317 from LXRalpha ligand binding domain (unknown origin) after 30 mins by liquid scintillation counting


J Med Chem 59: 3264-71 (2016)

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


(Homo sapiens (Human))
BDBM50177014
PNG
(CHEMBL3813875)
Show SMILES CS(=O)(=O)c1cccc(c1)N1CCN(C(C1)c1ccccc1)c1nccc(n1)C(F)(F)F
Show InChI InChI=1/C22H21F3N4O2S/c1-32(30,31)18-9-5-8-17(14-18)28-12-13-29(19(15-28)16-6-3-2-4-7-16)21-26-11-10-20(27-21)22(23,24)25/h2-11,14,19H,12-13,15H2,1H3
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94n/an/an/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]TO901317 from LXRbeta ligand binding domain (unknown origin) after 30 mins by liquid scintillation counting


J Med Chem 59: 3264-71 (2016)

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


(Homo sapiens (human))
BDBM50177017
PNG
(CHEMBL3815001)
Show SMILES CC(C)[C@@H]1CN(CCN1c1ncc(CO)c(n1)C(F)(F)F)c1ccc(F)c(c1)S(C)(=O)=O
Show InChI InChI=1/C20H24F4N4O3S/c1-12(2)16-10-27(14-4-5-15(21)17(8-14)32(3,30)31)6-7-28(16)19-25-9-13(11-29)18(26-19)20(22,23)24/h4-5,8-9,12,16,29H,6-7,10-11H2,1-3H3/t16-/s2
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146n/an/an/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]TO901317 from LXRalpha ligand binding domain (unknown origin) after 30 mins by liquid scintillation counting


J Med Chem 59: 3264-71 (2016)

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


(Homo sapiens (human))
BDBM50177018
PNG
(CHEMBL3814478)
Show SMILES CC(C)[C@@H]1CN(CCN1c1ncc(c(n1)C(F)(F)F)C(C)(C)O)c1ccc(F)c(c1)S(C)(=O)=O
Show InChI InChI=1/C22H28F4N4O3S/c1-13(2)17-12-29(14-6-7-16(23)18(10-14)34(5,32)33)8-9-30(17)20-27-11-15(21(3,4)31)19(28-20)22(24,25)26/h6-7,10-11,13,17,31H,8-9,12H2,1-5H3/t17-/s2
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157n/an/an/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]TO901317 from LXRalpha ligand binding domain (unknown origin) after 30 mins by liquid scintillation counting


J Med Chem 59: 3264-71 (2016)

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


(Homo sapiens (Human))
BDBM50177019
PNG
(CHEMBL3813863)
Show SMILES CC(C)[C@H]1CN(CCN1c1ncc(CO)c(n1)C(F)(F)F)c1ccc(CO)c(c1)S(C)(=O)=O
Show InChI InChI=1/C21H27F3N4O4S/c1-13(2)17-10-27(16-5-4-14(11-29)18(8-16)33(3,31)32)6-7-28(17)20-25-9-15(12-30)19(26-20)21(22,23)24/h4-5,8-9,13,17,29-30H,6-7,10-12H2,1-3H3/t17-/s2
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160n/an/an/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]TO901317 from LXRbeta ligand binding domain (unknown origin) after 30 mins by liquid scintillation counting


J Med Chem 59: 3264-71 (2016)

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


(Homo sapiens (Human))
BDBM50177014
PNG
(CHEMBL3813875)
Show SMILES CS(=O)(=O)c1cccc(c1)N1CCN(C(C1)c1ccccc1)c1nccc(n1)C(F)(F)F
Show InChI InChI=1/C22H21F3N4O2S/c1-32(30,31)18-9-5-8-17(14-18)28-12-13-29(19(15-28)16-6-3-2-4-7-16)21-26-11-10-20(27-21)22(23,24)25/h2-11,14,19H,12-13,15H2,1H3
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211n/an/an/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]TO901317 from LXRbeta ligand binding domain (unknown origin) after 30 mins by liquid scintillation counting


J Med Chem 59: 3264-71 (2016)

More data for this
Ligand-Target Pair
Liver X receptor beta (LXRB)


(Homo sapiens (Human))
BDBM155256
PNG
(US9006244, E1)
Show SMILES CC(C)C1N(CCn2c1nc1ccc(cc21)S(C)(=O)=O)c1nccc(n1)C(F)(F)F
Show InChI InChI=1/C19H20F3N5O2S/c1-11(2)16-17-24-13-5-4-12(30(3,28)29)10-14(13)26(17)8-9-27(16)18-23-7-6-15(25-18)19(20,21)22/h4-7,10-11,16H,8-9H2,1-3H3
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US Patent
256n/an/an/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.

US Patent


Assay Description
Compounds of the invention were assessed in a competition binding assay where different concentrations of compounds were incubated with the LXR ligan...


US Patent US9006244 (2015)

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


(Homo sapiens (human))
BDBM155257
PNG
(US9006244, E2a)
Show SMILES CC(C)[C@H]1N(CCn2c1nc1cc(CO)c(cc21)S(C)(=O)=O)c1nccc(n1)C(F)(F)F
Show InChI InChI=1/C20H22F3N5O3S/c1-11(2)17-18-25-13-8-12(10-29)15(32(3,30)31)9-14(13)27(18)6-7-28(17)19-24-5-4-16(26-19)20(21,22)23/h4-5,8-9,11,17,29H,6-7,10H2,1-3H3/t17-/s2
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318n/an/an/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.

US Patent


Assay Description
Compounds of the invention were assessed in a competition binding assay where different concentrations of compounds were incubated with the LXR ligan...


US Patent US9006244 (2015)

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


(Homo sapiens (human))
BDBM155259
PNG
(US9006244, E3a)
Show SMILES CC(C)[C@H]1N(CCn2c1cc1ccc(cc21)S(C)(=O)=O)c1nccc(n1)C(F)(F)F
Show InChI InChI=1/C20H21F3N4O2S/c1-12(2)18-16-10-13-4-5-14(30(3,28)29)11-15(13)26(16)8-9-27(18)19-24-7-6-17(25-19)20(21,22)23/h4-7,10-12,18H,8-9H2,1-3H3/t18-/s2
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398n/an/an/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.

US Patent


Assay Description
Compounds of the invention were assessed in a competition binding assay where different concentrations of compounds were incubated with the LXR ligan...


US Patent US9006244 (2015)

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


(Homo sapiens (Human))
BDBM50177013
PNG
(CHEMBL3814372)
Show SMILES CS(=O)(=O)c1cccc(c1)N1CCN(Cc2ccc(nc2)C(F)(F)F)C(C1)c1ccccc1
Show InChI InChI=1/C24H24F3N3O2S/c1-33(31,32)21-9-5-8-20(14-21)29-12-13-30(22(17-29)19-6-3-2-4-7-19)16-18-10-11-23(28-15-18)24(25,26)27/h2-11,14-15,22H,12-13,16-17H2,1H3
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460n/an/an/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]TO901317 from LXRbeta ligand binding domain (unknown origin) after 30 mins by liquid scintillation counting


J Med Chem 59: 3264-71 (2016)

More data for this
Ligand-Target Pair
Liver X receptor beta (LXRB)


(Homo sapiens (Human))
BDBM155262
PNG
(US9006244, E4b)
Show SMILES CC(C)[C@@H]1N(CCn2c1cc1cc(CO)c(cc21)S(C)(=O)=O)c1nccc(n1)C(F)(F)F
Show InChI InChI=1/C21H23F3N4O3S/c1-12(2)19-16-9-13-8-14(11-29)17(32(3,30)31)10-15(13)27(16)6-7-28(19)20-25-5-4-18(26-20)21(22,23)24/h4-5,8-10,12,19,29H,6-7,11H2,1-3H3/t19-/s2
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846n/an/an/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.

US Patent


Assay Description
Compounds of the invention were assessed in a competition binding assay where different concentrations of compounds were incubated with the LXR ligan...


US Patent US9006244 (2015)

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


(Homo sapiens (human))
BDBM50177019
PNG
(CHEMBL3813863)
Show SMILES CC(C)[C@H]1CN(CCN1c1ncc(CO)c(n1)C(F)(F)F)c1ccc(CO)c(c1)S(C)(=O)=O
Show InChI InChI=1/C21H27F3N4O4S/c1-13(2)17-10-27(16-5-4-14(11-29)18(8-16)33(3,31)32)6-7-28(17)20-25-9-15(12-30)19(26-20)21(22,23)24/h4-5,8-9,13,17,29-30H,6-7,10-12H2,1-3H3/t17-/s2
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1.07E+3n/an/an/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]TO901317 from LXRalpha ligand binding domain (unknown origin) after 30 mins by liquid scintillation counting


J Med Chem 59: 3264-71 (2016)

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


(Homo sapiens (human))
BDBM50177014
PNG
(CHEMBL3813875)
Show SMILES CS(=O)(=O)c1cccc(c1)N1CCN(C(C1)c1ccccc1)c1nccc(n1)C(F)(F)F
Show InChI InChI=1/C22H21F3N4O2S/c1-32(30,31)18-9-5-8-17(14-18)28-12-13-29(19(15-28)16-6-3-2-4-7-16)21-26-11-10-20(27-21)22(23,24)25/h2-11,14,19H,12-13,15H2,1H3
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1.10E+3n/an/an/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]TO901317 from LXRalpha ligand binding domain (unknown origin) after 30 mins by liquid scintillation counting


J Med Chem 59: 3264-71 (2016)

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


(Homo sapiens (Human))
BDBM50177013
PNG
(CHEMBL3814372)
Show SMILES CS(=O)(=O)c1cccc(c1)N1CCN(Cc2ccc(nc2)C(F)(F)F)C(C1)c1ccccc1
Show InChI InChI=1/C24H24F3N3O2S/c1-33(31,32)21-9-5-8-20(14-21)29-12-13-30(22(17-29)19-6-3-2-4-7-19)16-18-10-11-23(28-15-18)24(25,26)27/h2-11,14-15,22H,12-13,16-17H2,1H3
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1.28E+3n/an/an/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]TO901317 from LXRbeta ligand binding domain (unknown origin) after 30 mins by liquid scintillation counting


J Med Chem 59: 3264-71 (2016)

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


(Homo sapiens (human))
BDBM50177014
PNG
(CHEMBL3813875)
Show SMILES CS(=O)(=O)c1cccc(c1)N1CCN(C(C1)c1ccccc1)c1nccc(n1)C(F)(F)F
Show InChI InChI=1/C22H21F3N4O2S/c1-32(30,31)18-9-5-8-17(14-18)28-12-13-29(19(15-28)16-6-3-2-4-7-16)21-26-11-10-20(27-21)22(23,24)25/h2-11,14,19H,12-13,15H2,1H3
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1.55E+3n/an/an/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]TO901317 from LXRalpha ligand binding domain (unknown origin) after 30 mins by liquid scintillation counting


J Med Chem 59: 3264-71 (2016)

More data for this
Ligand-Target Pair
Liver X receptor beta (LXRB)


(Homo sapiens (Human))
BDBM155260
PNG
(US9006244, E3b)
Show SMILES CC(C)[C@@H]1N(CCn2c1cc1ccc(cc21)S(C)(=O)=O)c1nccc(n1)C(F)(F)F
Show InChI InChI=1/C20H21F3N4O2S/c1-12(2)18-16-10-13-4-5-14(30(3,28)29)11-15(13)26(16)8-9-27(18)19-24-7-6-17(25-19)20(21,22)23/h4-7,10-12,18H,8-9H2,1-3H3/t18-/s2
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US Patent
1.75E+3n/an/an/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.

US Patent


Assay Description
Compounds of the invention were assessed in a competition binding assay where different concentrations of compounds were incubated with the LXR ligan...


US Patent US9006244 (2015)

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


(Homo sapiens (human))
BDBM155256
PNG
(US9006244, E1)
Show SMILES CC(C)C1N(CCn2c1nc1ccc(cc21)S(C)(=O)=O)c1nccc(n1)C(F)(F)F
Show InChI InChI=1/C19H20F3N5O2S/c1-11(2)16-17-24-13-5-4-12(30(3,28)29)10-14(13)26(17)8-9-27(16)18-23-7-6-15(25-18)19(20,21)22/h4-7,10-11,16H,8-9H2,1-3H3
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US Patent
1.77E+3n/an/an/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.

US Patent


Assay Description
Compounds of the invention were assessed in a competition binding assay where different concentrations of compounds were incubated with the LXR ligan...


US Patent US9006244 (2015)

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


(Homo sapiens (human))
BDBM50177013
PNG
(CHEMBL3814372)
Show SMILES CS(=O)(=O)c1cccc(c1)N1CCN(Cc2ccc(nc2)C(F)(F)F)C(C1)c1ccccc1
Show InChI InChI=1/C24H24F3N3O2S/c1-33(31,32)21-9-5-8-20(14-21)29-12-13-30(22(17-29)19-6-3-2-4-7-19)16-18-10-11-23(28-15-18)24(25,26)27/h2-11,14-15,22H,12-13,16-17H2,1H3
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2.20E+3n/an/an/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]TO901317 from LXRalpha ligand binding domain (unknown origin) after 30 mins by liquid scintillation counting


J Med Chem 59: 3264-71 (2016)

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


(Homo sapiens (Human))
BDBM50177013
PNG
(CHEMBL3814372)
Show SMILES CS(=O)(=O)c1cccc(c1)N1CCN(Cc2ccc(nc2)C(F)(F)F)C(C1)c1ccccc1
Show InChI InChI=1/C24H24F3N3O2S/c1-33(31,32)21-9-5-8-20(14-21)29-12-13-30(22(17-29)19-6-3-2-4-7-19)16-18-10-11-23(28-15-18)24(25,26)27/h2-11,14-15,22H,12-13,16-17H2,1H3
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>2.50E+3n/an/an/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]TO901317 from LXRbeta ligand binding domain (unknown origin) after 30 mins by liquid scintillation counting


J Med Chem 59: 3264-71 (2016)

More data for this
Ligand-Target Pair
Liver X receptor beta (LXRB)


(Homo sapiens (Human))
BDBM155258
PNG
(US9006244, E2b)
Show SMILES CC(C)[C@@H]1N(CCn2c1nc1cc(CO)c(cc21)S(C)(=O)=O)c1nccc(n1)C(F)(F)F
Show InChI InChI=1/C20H22F3N5O3S/c1-11(2)17-18-25-13-8-12(10-29)15(32(3,30)31)9-14(13)27(18)6-7-28(17)19-24-5-4-16(26-19)20(21,22)23/h4-5,8-9,11,17,29H,6-7,10H2,1-3H3/t17-/s2
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>2.50E+3n/an/an/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.

US Patent


Assay Description
Compounds of the invention were assessed in a competition binding assay where different concentrations of compounds were incubated with the LXR ligan...


US Patent US9006244 (2015)

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


(Homo sapiens (human))
BDBM50177013
PNG
(CHEMBL3814372)
Show SMILES CS(=O)(=O)c1cccc(c1)N1CCN(Cc2ccc(nc2)C(F)(F)F)C(C1)c1ccccc1
Show InChI InChI=1/C24H24F3N3O2S/c1-33(31,32)21-9-5-8-20(14-21)29-12-13-30(22(17-29)19-6-3-2-4-7-19)16-18-10-11-23(28-15-18)24(25,26)27/h2-11,14-15,22H,12-13,16-17H2,1H3
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>3.30E+3n/an/an/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]TO901317 from LXRalpha ligand binding domain (unknown origin) after 30 mins by liquid scintillation counting


J Med Chem 59: 3264-71 (2016)

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


(Homo sapiens (human))
BDBM50177013
PNG
(CHEMBL3814372)
Show SMILES CS(=O)(=O)c1cccc(c1)N1CCN(Cc2ccc(nc2)C(F)(F)F)C(C1)c1ccccc1
Show InChI InChI=1/C24H24F3N3O2S/c1-33(31,32)21-9-5-8-20(14-21)29-12-13-30(22(17-29)19-6-3-2-4-7-19)16-18-10-11-23(28-15-18)24(25,26)27/h2-11,14-15,22H,12-13,16-17H2,1H3
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>3.30E+3n/an/an/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]TO901317 from LXRalpha ligand binding domain (unknown origin) after 30 mins by liquid scintillation counting


J Med Chem 59: 3264-71 (2016)

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


(Homo sapiens (human))
BDBM155258
PNG
(US9006244, E2b)
Show SMILES CC(C)[C@@H]1N(CCn2c1nc1cc(CO)c(cc21)S(C)(=O)=O)c1nccc(n1)C(F)(F)F
Show InChI InChI=1/C20H22F3N5O3S/c1-11(2)17-18-25-13-8-12(10-29)15(32(3,30)31)9-14(13)27(18)6-7-28(17)19-24-5-4-16(26-19)20(21,22)23/h4-5,8-9,11,17,29H,6-7,10H2,1-3H3/t17-/s2
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>3.33E+3n/an/an/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.

US Patent


Assay Description
Compounds of the invention were assessed in a competition binding assay where different concentrations of compounds were incubated with the LXR ligan...


US Patent US9006244 (2015)

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


(Homo sapiens (human))
BDBM155260
PNG
(US9006244, E3b)
Show SMILES CC(C)[C@@H]1N(CCn2c1cc1ccc(cc21)S(C)(=O)=O)c1nccc(n1)C(F)(F)F
Show InChI InChI=1/C20H21F3N4O2S/c1-12(2)18-16-10-13-4-5-14(30(3,28)29)11-15(13)26(16)8-9-27(18)19-24-7-6-17(25-19)20(21,22)23/h4-7,10-12,18H,8-9H2,1-3H3/t18-/s2
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US Patent
>3.33E+3n/an/an/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.

US Patent


Assay Description
Compounds of the invention were assessed in a competition binding assay where different concentrations of compounds were incubated with the LXR ligan...


US Patent US9006244 (2015)

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


(Homo sapiens (human))
BDBM155262
PNG
(US9006244, E4b)
Show SMILES CC(C)[C@@H]1N(CCn2c1cc1cc(CO)c(cc21)S(C)(=O)=O)c1nccc(n1)C(F)(F)F
Show InChI InChI=1/C21H23F3N4O3S/c1-12(2)19-16-9-13-8-14(11-29)17(32(3,30)31)10-15(13)27(16)6-7-28(19)20-25-5-4-18(26-20)21(22,23)24/h4-5,8-10,12,19,29H,6-7,11H2,1-3H3/t19-/s2
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US Patent
>3.33E+3n/an/an/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.

US Patent


Assay Description
Compounds of the invention were assessed in a competition binding assay where different concentrations of compounds were incubated with the LXR ligan...


US Patent US9006244 (2015)

More data for this
Ligand-Target Pair
Renin


(Homo sapiens (human))
BDBM29957
PNG
(piperidine-1-carboxamide, 21t)
Show SMILES CNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@H](C1)[C@@](O)(CCCCOC)c1cccc(Cl)c1F
Show InChI InChI=1S/C28H45ClFN3O3/c1-31-19-23(18-21-10-4-3-5-11-21)32-27(34)33-16-9-12-22(20-33)28(35,15-6-7-17-36-2)24-13-8-14-25(29)26(24)30/h8,13-14,21-23,31,35H,3-7,9-12,15-20H2,1-2H3,(H,32,34)/t22-,23+,28+/m1/s1
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n/an/a 0.100n/an/an/an/an/an/a



Vitae Pharmaceuticals



Assay Description
The activity of renin inhibitors in vitro was measured using the FRET assay, which was carried out in flat-bottom white opaque microtiter plates. The...


Bioorg Med Chem Lett 19: 3541-5 (2009)

More data for this
Ligand-Target Pair
3D
3D Structure (docked)
MAP kinase p38


(Homo sapiens (human))
BDBM50375790
PNG
(CHEMBL270004)
Show SMILES CC(C)(N)C(=O)NCCOc1cc(-c2ccccc2Cl)c2ccc(=O)n(-c3c(Cl)cccc3Cl)c2c1
Show InChI InChI=1S/C27H24Cl3N3O3/c1-27(2,31)26(35)32-12-13-36-16-14-19(17-6-3-4-7-20(17)28)18-10-11-24(34)33(23(18)15-16)25-21(29)8-5-9-22(25)30/h3-11,14-15H,12-13,31H2,1-2H3,(H,32,35)
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n/an/a 0.120n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of p38alpha


Bioorg Med Chem Lett 18: 2222-6 (2008)

More data for this
Ligand-Target Pair
Renin


(Homo sapiens (human))
BDBM29950
PNG
(piperidine-1-carboxamide, 21m)
Show SMILES CNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@H](C1)[C@@](O)(CCCCOC)c1cccc(Br)c1
Show InChI InChI=1S/C28H46BrN3O3/c1-30-20-26(18-22-10-4-3-5-11-22)31-27(33)32-16-9-13-24(21-32)28(34,15-6-7-17-35-2)23-12-8-14-25(29)19-23/h8,12,14,19,22,24,26,30,34H,3-7,9-11,13,15-18,20-21H2,1-2H3,(H,31,33)/t24-,26+,28-/m1/s1
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n/an/a 0.130n/an/an/an/a7.022



Vitae Pharmaceuticals



Assay Description
The activity of renin inhibitors in vitro was measured using the FRET assay, which was carried out in flat-bottom white opaque microtiter plates. The...


Bioorg Med Chem Lett 19: 3541-5 (2009)

More data for this
Ligand-Target Pair
Renin


(Homo sapiens (human))
BDBM29956
PNG
(piperidine-1-carboxamide, 21s)
Show SMILES CNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@H](C1)[C@@](O)(CCCCOC)c1cccc(F)c1F
Show InChI InChI=1S/C28H45F2N3O3/c1-31-19-23(18-21-10-4-3-5-11-21)32-27(34)33-16-9-12-22(20-33)28(35,15-6-7-17-36-2)24-13-8-14-25(29)26(24)30/h8,13-14,21-23,31,35H,3-7,9-12,15-20H2,1-2H3,(H,32,34)/t22-,23+,28+/m1/s1
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n/an/a 0.140n/an/an/an/an/an/a



Vitae Pharmaceuticals



Assay Description
The activity of renin inhibitors in vitro was measured using the FRET assay, which was carried out in flat-bottom white opaque microtiter plates. The...


Bioorg Med Chem Lett 19: 3541-5 (2009)

More data for this
Ligand-Target Pair
MAP kinase p38


(Homo sapiens (human))
BDBM50375797
PNG
(CHEMBL269792)
Show SMILES C[C@H](N)C(=O)NCCOc1cc(-c2ccccc2Cl)c2ccc(=O)n(-c3c(Cl)cccc3Cl)c2c1
Show InChI InChI=1S/C26H22Cl3N3O3/c1-15(30)26(34)31-11-12-35-16-13-19(17-5-2-3-6-20(17)27)18-9-10-24(33)32(23(18)14-16)25-21(28)7-4-8-22(25)29/h2-10,13-15H,11-12,30H2,1H3,(H,31,34)/t15-/m0/s1
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n/an/a 0.160n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of p38alpha


Bioorg Med Chem Lett 18: 2222-6 (2008)

More data for this
Ligand-Target Pair
Renin


(Homo sapiens (human))
BDBM50305450
PNG
(CHEMBL592763 | methyl (S)-4-(3-chlorophenyl)-4-((R...)
Show SMILES CNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@H](C1)[C@@](O)(CCCNC(=O)OC)c1cccc(Cl)c1
Show InChI InChI=1S/C28H45ClN4O4/c1-30-19-25(17-21-9-4-3-5-10-21)32-26(34)33-16-7-12-23(20-33)28(36,14-8-15-31-27(35)37-2)22-11-6-13-24(29)18-22/h6,11,13,18,21,23,25,30,36H,3-5,7-10,12,14-17,19-20H2,1-2H3,(H,31,35)(H,32,34)/t23-,25+,28-/m1/s1
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n/an/a 0.180n/an/an/an/an/an/a



Vitae Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of trypsin-activated human recombinant renin


Bioorg Med Chem Lett 20: 694-9 (2010)

More data for this
Ligand-Target Pair
3D
3D Structure (docked)
MAP kinase p38


(Homo sapiens (human))
BDBM50375796
PNG
(CHEMBL255403)
Show SMILES C[C@@H](N)C(=O)NCCOc1cc(-c2ccccc2Cl)c2ccc(=O)n(-c3c(Cl)cccc3Cl)c2c1
Show InChI InChI=1S/C26H22Cl3N3O3/c1-15(30)26(34)31-11-12-35-16-13-19(17-5-2-3-6-20(17)27)18-9-10-24(33)32(23(18)14-16)25-21(28)7-4-8-22(25)29/h2-10,13-15H,11-12,30H2,1H3,(H,31,34)/t15-/m1/s1
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n/an/a 0.200n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of p38alpha


Bioorg Med Chem Lett 18: 2222-6 (2008)

More data for this
Ligand-Target Pair
Squalene synthetase


(Rattus norvegicus)
BDBM50292415
PNG
(CHEMBL504845 | Zaragozic Acid B)
Show SMILES C\C=C\CCCC\C=C\CCCCC(=O)O[C@@H]1[C@@H](O)[C@]2(CCC(C)C(O)C(C)C\C=C\c3ccccc3)O[C@@]1(C(O)=O)[C@@](O)([C@H](O2)C(O)=O)C(O)=O
Show InChI InChI=1S/C39H54O13/c1-4-5-6-7-8-9-10-11-12-13-17-23-29(40)50-32-31(42)37(51-33(34(43)44)38(49,35(45)46)39(32,52-37)36(47)48)25-24-27(3)30(41)26(2)19-18-22-28-20-15-14-16-21-28/h4-5,10-11,14-16,18,20-22,26-27,30-33,41-42,49H,6-9,12-13,17,19,23-25H2,1-3H3,(H,43,44)(H,45,46)(H,47,48)/b5-4+,11-10+,22-18+/t26?,27?,30?,31-,32-,33-,37+,38-,39+/m1/s1
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n/an/a 0.200n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of rat liver squalene synthase by liqiud scintillation counting


J Nat Prod 56: 1923-1929 (1993)

More data for this
Ligand-Target Pair
Renin


(Homo sapiens (human))
BDBM50305465
PNG
(CHEMBL589647 | methyl 2-((R)-((R)-1-((S)-1-cyclohe...)
Show SMILES CNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@H](C1)[C@@H](OCCNC(=O)OC)c1cc(F)cc(F)c1
Show InChI InChI=1S/C27H42F2N4O4/c1-30-17-24(13-19-7-4-3-5-8-19)32-26(34)33-11-6-9-20(18-33)25(37-12-10-31-27(35)36-2)21-14-22(28)16-23(29)15-21/h14-16,19-20,24-25,30H,3-13,17-18H2,1-2H3,(H,31,35)(H,32,34)/t20-,24+,25-/m1/s1
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n/an/a 0.230n/an/an/an/an/an/a



Vitae Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of trypsin-activated human recombinant renin


Bioorg Med Chem Lett 20: 694-9 (2010)

More data for this
Ligand-Target Pair
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