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Compile Data Set for Download or QSAR

Found 438 hits with Last Name = 'plowright' and Initial = 'at'   
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
Diacyl Glycerolacyltransferase 1 (DGAT-1)


(Rattus norvegicus (rat))
BDBM50385398
PNG
(CHEMBL2036730)
Show SMILES OC(=O)C[C@H]1CC[C@@H](CC1)c1ccc(NC(=O)c2nnc(Nc3ccc(F)c(F)c3)o2)cc1 |r,wU:4.3,wD:7.10,(19.62,-39.47,;18.85,-40.8,;17.31,-40.79,;19.62,-42.14,;21.16,-42.14,;21.93,-40.81,;23.47,-40.82,;24.23,-42.16,;23.46,-43.49,;21.93,-43.48,;25.77,-42.17,;26.55,-40.84,;28.08,-40.85,;28.84,-42.19,;30.38,-42.2,;31.16,-40.87,;30.4,-39.53,;32.71,-40.88,;33.18,-39.41,;34.72,-39.41,;35.19,-40.87,;36.52,-41.64,;37.85,-40.86,;37.84,-39.33,;39.16,-38.55,;40.51,-39.31,;41.84,-38.53,;40.52,-40.85,;41.85,-41.61,;39.19,-41.63,;33.95,-41.78,;28.07,-43.51,;26.54,-43.51,)|
Show InChI InChI=1S/C23H22F2N4O4/c24-18-10-9-17(12-19(18)25)27-23-29-28-22(33-23)21(32)26-16-7-5-15(6-8-16)14-3-1-13(2-4-14)11-20(30)31/h5-10,12-14H,1-4,11H2,(H,26,32)(H,27,29)(H,30,31)/t13-,14-
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n/an/a 0.5n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of rat DGAT1


Bioorg Med Chem Lett 22: 3873-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.117
BindingDB Entry DOI: 10.7270/Q2T72JG4
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1 (DGAT1)


(Homo sapiens (Human))
BDBM50385398
PNG
(CHEMBL2036730)
Show SMILES OC(=O)C[C@H]1CC[C@@H](CC1)c1ccc(NC(=O)c2nnc(Nc3ccc(F)c(F)c3)o2)cc1 |r,wU:4.3,wD:7.10,(19.62,-39.47,;18.85,-40.8,;17.31,-40.79,;19.62,-42.14,;21.16,-42.14,;21.93,-40.81,;23.47,-40.82,;24.23,-42.16,;23.46,-43.49,;21.93,-43.48,;25.77,-42.17,;26.55,-40.84,;28.08,-40.85,;28.84,-42.19,;30.38,-42.2,;31.16,-40.87,;30.4,-39.53,;32.71,-40.88,;33.18,-39.41,;34.72,-39.41,;35.19,-40.87,;36.52,-41.64,;37.85,-40.86,;37.84,-39.33,;39.16,-38.55,;40.51,-39.31,;41.84,-38.53,;40.52,-40.85,;41.85,-41.61,;39.19,-41.63,;33.95,-41.78,;28.07,-43.51,;26.54,-43.51,)|
Show InChI InChI=1S/C23H22F2N4O4/c24-18-10-9-17(12-19(18)25)27-23-29-28-22(33-23)21(32)26-16-7-5-15(6-8-16)14-3-1-13(2-4-14)11-20(30)31/h5-10,12-14H,1-4,11H2,(H,26,32)(H,27,29)(H,30,31)/t13-,14-
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of DGAT1-mediated triacylglycerol synthesis in human HuTu80 cells


Bioorg Med Chem Lett 22: 3873-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.117
BindingDB Entry DOI: 10.7270/Q2T72JG4
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1 (DGAT1)


(Homo sapiens (Human))
BDBM50385398
PNG
(CHEMBL2036730)
Show SMILES OC(=O)C[C@H]1CC[C@@H](CC1)c1ccc(NC(=O)c2nnc(Nc3ccc(F)c(F)c3)o2)cc1 |r,wU:4.3,wD:7.10,(19.62,-39.47,;18.85,-40.8,;17.31,-40.79,;19.62,-42.14,;21.16,-42.14,;21.93,-40.81,;23.47,-40.82,;24.23,-42.16,;23.46,-43.49,;21.93,-43.48,;25.77,-42.17,;26.55,-40.84,;28.08,-40.85,;28.84,-42.19,;30.38,-42.2,;31.16,-40.87,;30.4,-39.53,;32.71,-40.88,;33.18,-39.41,;34.72,-39.41,;35.19,-40.87,;36.52,-41.64,;37.85,-40.86,;37.84,-39.33,;39.16,-38.55,;40.51,-39.31,;41.84,-38.53,;40.52,-40.85,;41.85,-41.61,;39.19,-41.63,;33.95,-41.78,;28.07,-43.51,;26.54,-43.51,)|
Show InChI InChI=1S/C23H22F2N4O4/c24-18-10-9-17(12-19(18)25)27-23-29-28-22(33-23)21(32)26-16-7-5-15(6-8-16)14-3-1-13(2-4-14)11-20(30)31/h5-10,12-14H,1-4,11H2,(H,26,32)(H,27,29)(H,30,31)/t13-,14-
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DGAT1 expressed in baculovirus infected insect sf9 cells using [14C] oleoyl coenzyme A after 30 mins by scintillation...


Bioorg Med Chem Lett 22: 3873-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.117
BindingDB Entry DOI: 10.7270/Q2T72JG4
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50424479
PNG
(CHEMBL2316376)
Show SMILES COc1ccc(NC(=O)c2ccc(Cn3ccnn3)c3ccccc23)c(n1)C(=O)NCC1CCCCC1
Show InChI InChI=1S/C28H30N6O3/c1-37-25-14-13-24(26(32-25)28(36)29-17-19-7-3-2-4-8-19)31-27(35)23-12-11-20(18-34-16-15-30-33-34)21-9-5-6-10-22(21)23/h5-6,9-16,19H,2-4,7-8,17-18H2,1H3,(H,29,36)(H,31,35)
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AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of [3H]-CP55,940 from human CB1 receptor expressed in HEK293S cell membranes by scintillation counting analysis


J Med Chem 56: 220-40 (2013)


Article DOI: 10.1021/jm301511h
BindingDB Entry DOI: 10.7270/Q2057H7B
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50424491
PNG
(CHEMBL2316377)
Show SMILES COc1ccc(NC(=O)c2ccc(Cn3ccnn3)c3ccccc23)c(n1)C(=O)NCC1CCC1
Show InChI InChI=1S/C26H26N6O3/c1-35-23-12-11-22(24(30-23)26(34)27-15-17-5-4-6-17)29-25(33)21-10-9-18(16-32-14-13-28-31-32)19-7-2-3-8-20(19)21/h2-3,7-14,17H,4-6,15-16H2,1H3,(H,27,34)(H,29,33)
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AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of [3H]-CP55,940 from human CB1 receptor expressed in HEK293S cell membranes by scintillation counting analysis


J Med Chem 56: 220-40 (2013)


Article DOI: 10.1021/jm301511h
BindingDB Entry DOI: 10.7270/Q2057H7B
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1


(Mus musculus (mouse))
BDBM50385398
PNG
(CHEMBL2036730)
Show SMILES OC(=O)C[C@H]1CC[C@@H](CC1)c1ccc(NC(=O)c2nnc(Nc3ccc(F)c(F)c3)o2)cc1 |r,wU:4.3,wD:7.10,(19.62,-39.47,;18.85,-40.8,;17.31,-40.79,;19.62,-42.14,;21.16,-42.14,;21.93,-40.81,;23.47,-40.82,;24.23,-42.16,;23.46,-43.49,;21.93,-43.48,;25.77,-42.17,;26.55,-40.84,;28.08,-40.85,;28.84,-42.19,;30.38,-42.2,;31.16,-40.87,;30.4,-39.53,;32.71,-40.88,;33.18,-39.41,;34.72,-39.41,;35.19,-40.87,;36.52,-41.64,;37.85,-40.86,;37.84,-39.33,;39.16,-38.55,;40.51,-39.31,;41.84,-38.53,;40.52,-40.85,;41.85,-41.61,;39.19,-41.63,;33.95,-41.78,;28.07,-43.51,;26.54,-43.51,)|
Show InChI InChI=1S/C23H22F2N4O4/c24-18-10-9-17(12-19(18)25)27-23-29-28-22(33-23)21(32)26-16-7-5-15(6-8-16)14-3-1-13(2-4-14)11-20(30)31/h5-10,12-14H,1-4,11H2,(H,26,32)(H,27,29)(H,30,31)/t13-,14-
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of mouse DGAT1


Bioorg Med Chem Lett 22: 3873-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.117
BindingDB Entry DOI: 10.7270/Q2T72JG4
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50424478
PNG
(CHEMBL2316378)
Show SMILES COc1ccc(NC(=O)c2ccc(Cn3ccnn3)c3ccccc23)c(n1)C(=O)NCC1CCOCC1
Show InChI InChI=1S/C27H28N6O4/c1-36-24-9-8-23(25(31-24)27(35)28-16-18-10-14-37-15-11-18)30-26(34)22-7-6-19(17-33-13-12-29-32-33)20-4-2-3-5-21(20)22/h2-9,12-13,18H,10-11,14-17H2,1H3,(H,28,35)(H,30,34)
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AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of [3H]-CP55,940 from human CB1 receptor expressed in HEK293S cell membranes by scintillation counting analysis


J Med Chem 56: 220-40 (2013)


Article DOI: 10.1021/jm301511h
BindingDB Entry DOI: 10.7270/Q2057H7B
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM21281
PNG
((11R)-2-methyl-11-(morpholin-4-ylmethyl)-3-(naphth...)
Show SMILES Cc1c(C(=O)c2cccc3ccccc23)c2cccc3OC[C@@H](CN4CCOCC4)n1c23 |r|
Show InChI InChI=1S/C27H26N2O3/c1-18-25(27(30)22-9-4-7-19-6-2-3-8-21(19)22)23-10-5-11-24-26(23)29(18)20(17-32-24)16-28-12-14-31-15-13-28/h2-11,20H,12-17H2,1H3/t20-/m1/s1
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n/an/a 3.40n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of [3H]-CP55,940 from human CB2 receptor expressed in Sf9 cell membranes by scintillation counting analysis


J Med Chem 56: 220-40 (2013)


Article DOI: 10.1021/jm301511h
BindingDB Entry DOI: 10.7270/Q2057H7B
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Homo sapiens (Human))
BDBM323045
PNG
((1R,2R)-N-(2-Methyl-4-oxo-4,5,6,7- tetrahydropyraz...)
Show SMILES Cc1cc(n[nH]1)-c1ccc(cc1)C(=O)[C@@H]1CCCC[C@H]1C(=O)Nc1c(C)nn2CCNC(=O)c12 |r|
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n/an/a 3.90n/an/an/an/an/an/a



ASTRAZENECA AB

US Patent




US Patent US10183947 (2019)


BindingDB Entry DOI: 10.7270/Q22Z17M7
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50424490
PNG
(CHEMBL2316380)
Show SMILES O=C(NCC1CCC1)c1nccnc1NC(=O)c1ccc(Cn2ccnn2)c2ccccc12
Show InChI InChI=1S/C24H23N7O2/c32-23(29-22-21(25-10-11-26-22)24(33)27-14-16-4-3-5-16)20-9-8-17(15-31-13-12-28-30-31)18-6-1-2-7-19(18)20/h1-2,6-13,16H,3-5,14-15H2,(H,27,33)(H,26,29,32)
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n/an/a 4.30n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of [3H]-CP55,940 from human CB1 receptor expressed in HEK293S cell membranes by scintillation counting analysis


J Med Chem 56: 220-40 (2013)


Article DOI: 10.1021/jm301511h
BindingDB Entry DOI: 10.7270/Q2057H7B
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1 (DGAT1)


(Homo sapiens (Human))
BDBM50385439
PNG
(CHEMBL2036745)
Show SMILES OC(=O)C[C@H]1CC[C@@H](CC1)c1ccc(NC(=O)c2nnc(Nc3ccccc3F)o2)cc1 |r,wU:7.10,wD:4.3,(45.29,-27.64,;44.52,-28.98,;42.98,-28.97,;45.28,-30.31,;46.82,-30.32,;47.6,-31.66,;49.13,-31.66,;49.9,-30.34,;49.14,-29,;47.6,-28.99,;51.43,-30.34,;52.21,-29.01,;53.75,-29.02,;54.51,-30.36,;56.05,-30.37,;56.83,-29.04,;56.07,-27.71,;58.38,-29.05,;58.85,-27.59,;60.38,-27.59,;60.86,-29.05,;62.19,-29.81,;63.52,-29.04,;63.51,-27.5,;64.83,-26.72,;66.18,-27.49,;66.19,-29.03,;64.86,-29.81,;64.86,-31.35,;59.62,-29.96,;53.74,-31.69,;52.2,-31.69,)|
Show InChI InChI=1S/C23H23FN4O4/c24-18-3-1-2-4-19(18)26-23-28-27-22(32-23)21(31)25-17-11-9-16(10-12-17)15-7-5-14(6-8-15)13-20(29)30/h1-4,9-12,14-15H,5-8,13H2,(H,25,31)(H,26,28)(H,29,30)/t14-,15-
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DGAT1 expressed in baculovirus infected insect sf9 cells using [14C] oleoyl coenzyme A after 30 mins by scintillation...


Bioorg Med Chem Lett 22: 3873-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.117
BindingDB Entry DOI: 10.7270/Q2T72JG4
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Homo sapiens (Human))
BDBM323046
PNG
((1R,2R)-N-(2-Methyl-4-oxo-4,5,6,7- tetrahydropyraz...)
Show SMILES Cc1nn2CCNC(=O)c2c1NC(=O)[C@@H]1CCCC[C@H]1C(=O)c1ccc(cc1)-c1cc[nH]n1 |r|
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ASTRAZENECA AB

US Patent




US Patent US10183947 (2019)


BindingDB Entry DOI: 10.7270/Q22Z17M7
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50424477
PNG
(CHEMBL2316379)
Show SMILES O=C(NCC1CCOCC1)c1ncccc1NC(=O)c1ccc(Cn2ccnn2)c2ccccc12
Show InChI InChI=1S/C26H26N6O3/c33-25(22-8-7-19(17-32-13-12-29-31-32)20-4-1-2-5-21(20)22)30-23-6-3-11-27-24(23)26(34)28-16-18-9-14-35-15-10-18/h1-8,11-13,18H,9-10,14-17H2,(H,28,34)(H,30,33)
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AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of [3H]-CP55,940 from human CB1 receptor expressed in HEK293S cell membranes by scintillation counting analysis


J Med Chem 56: 220-40 (2013)


Article DOI: 10.1021/jm301511h
BindingDB Entry DOI: 10.7270/Q2057H7B
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1 (DGAT1)


(Homo sapiens (Human))
BDBM50385429
PNG
(CHEMBL2036734)
Show SMILES O=C(Nc1ccc(nc1)N1CCOCC1)c1nnc(Nc2cccc(c2)-c2ccccc2)o1
Show InChI InChI=1S/C24H22N6O3/c31-22(26-20-9-10-21(25-16-20)30-11-13-32-14-12-30)23-28-29-24(33-23)27-19-8-4-7-18(15-19)17-5-2-1-3-6-17/h1-10,15-16H,11-14H2,(H,26,31)(H,27,29)
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DGAT1 expressed in baculovirus infected insect sf9 cells using [14C] oleoyl coenzyme A after 30 mins by scintillation...


Bioorg Med Chem Lett 22: 3873-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.117
BindingDB Entry DOI: 10.7270/Q2T72JG4
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50424467
PNG
(CHEMBL2316397)
Show SMILES O=C(NCC1CCC1)c1ncccc1NC(=O)c1cccc2ccccc12
Show InChI InChI=1S/C22H21N3O2/c26-21(18-11-4-9-16-8-1-2-10-17(16)18)25-19-12-5-13-23-20(19)22(27)24-14-15-6-3-7-15/h1-2,4-5,8-13,15H,3,6-7,14H2,(H,24,27)(H,25,26)
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AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of [3H]-CP55,940 from human CB1 receptor expressed in HEK293S cell membranes by scintillation counting analysis


J Med Chem 56: 220-40 (2013)


Article DOI: 10.1021/jm301511h
BindingDB Entry DOI: 10.7270/Q2057H7B
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Homo sapiens (Human))
BDBM323023
PNG
((1R,2R)-2-[4-(3-Methyl-1H-pyrazol-5- yl)benzoyl]-N...)
Show SMILES Cc1cc([nH]n1)-c1ccc(cc1)C(=O)[C@@H]1CCCC[C@H]1C(=O)Nc1cnn2CCNC(=O)c12 |r|
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n/an/a 6.30n/an/an/an/an/an/a



ASTRAZENECA AB

US Patent




US Patent US10183947 (2019)


BindingDB Entry DOI: 10.7270/Q22Z17M7
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1 (DGAT1)


(Homo sapiens (Human))
BDBM50385424
PNG
(CHEMBL2036596)
Show SMILES O=C(Nc1ccc(nc1)N1CCOCC1)c1nnc(Nc2cccc(Oc3ccccc3)c2)o1
Show InChI InChI=1S/C24H22N6O4/c31-22(26-18-9-10-21(25-16-18)30-11-13-32-14-12-30)23-28-29-24(34-23)27-17-5-4-8-20(15-17)33-19-6-2-1-3-7-19/h1-10,15-16H,11-14H2,(H,26,31)(H,27,29)
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n/an/a 6.60n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DGAT1 expressed in baculovirus infected insect sf9 cells using [14C] oleoyl coenzyme A after 30 mins by scintillation...


Bioorg Med Chem Lett 22: 3873-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.117
BindingDB Entry DOI: 10.7270/Q2T72JG4
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1 (DGAT1)


(Homo sapiens (Human))
BDBM50385412
PNG
(CHEMBL2036583)
Show SMILES Fc1ccccc1Nc1nnc(o1)C(=O)Nc1ccc(Oc2ccccc2)nc1
Show InChI InChI=1S/C20H14FN5O3/c21-15-8-4-5-9-16(15)24-20-26-25-19(29-20)18(27)23-13-10-11-17(22-12-13)28-14-6-2-1-3-7-14/h1-12H,(H,23,27)(H,24,26)
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n/an/a 6.70n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DGAT1 expressed in baculovirus infected insect sf9 cells using [14C] oleoyl coenzyme A after 30 mins by scintillation...


Bioorg Med Chem Lett 22: 3873-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.117
BindingDB Entry DOI: 10.7270/Q2T72JG4
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50424472
PNG
(CHEMBL2316386)
Show SMILES CS(=O)Cc1ccc(C(=O)Nc2ccc(OCCOCCO)nc2C(=O)NCC2CCC2)c2ccccc12
Show InChI InChI=1S/C28H33N3O6S/c1-38(35)18-20-9-10-23(22-8-3-2-7-21(20)22)27(33)30-24-11-12-25(37-16-15-36-14-13-32)31-26(24)28(34)29-17-19-5-4-6-19/h2-3,7-12,19,32H,4-6,13-18H2,1H3,(H,29,34)(H,30,33)
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n/an/a 7.20n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of [3H]-CP55,940 from human CB1 receptor expressed in HEK293S cell membranes by scintillation counting analysis


J Med Chem 56: 220-40 (2013)


Article DOI: 10.1021/jm301511h
BindingDB Entry DOI: 10.7270/Q2057H7B
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Homo sapiens (Human))
BDBM323041
PNG
((1R,2R)-N-(4-Oxo-4,5,6,7- tetrahydropyrazolo[1,5-a...)
Show SMILES O=C(Nc1cnn2CCNC(=O)c12)[C@@H]1CCCC[C@H]1C(=O)c1ccc(cc1)-c1ccn[nH]1 |r|
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n/an/a 8.10n/an/an/an/an/an/a



ASTRAZENECA AB

US Patent




US Patent US10183947 (2019)


BindingDB Entry DOI: 10.7270/Q22Z17M7
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Homo sapiens (Human))
BDBM323031
PNG
((1R,2R)-N-[5-(Difluoromethyl)-1H- pyrazol-4-yl]-2-...)
Show SMILES Cc1cc(n[nH]1)-c1ccc(cc1)C(=O)[C@@H]1CCCC[C@H]1C(=O)Nc1cn[nH]c1C(F)F |r|
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n/an/a 8.60n/an/an/an/an/an/a



ASTRAZENECA AB

US Patent




US Patent US10183947 (2019)


BindingDB Entry DOI: 10.7270/Q22Z17M7
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Homo sapiens (Human))
BDBM323056
PNG
((1R,2R or 1S,2S)-2-[2-Fluoro-4-(3-methyl- 1H-pyraz...)
Show SMILES Cc1cc([nH]n1)-c1ccc(C(=O)C2CCCCC2C(=O)Nc2cnn3CCNC(=O)c23)c(F)c1 |w:17.19,12.12|
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n/an/a 9n/an/an/an/an/an/a



ASTRAZENECA AB

US Patent




US Patent US10183947 (2019)


BindingDB Entry DOI: 10.7270/Q22Z17M7
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50424470
PNG
(CHEMBL2316391)
Show SMILES O=C(NCC1CCCCC1)c1ncccc1NC(=O)c1cccc2ccccc12
Show InChI InChI=1S/C24H25N3O2/c28-23(20-13-6-11-18-10-4-5-12-19(18)20)27-21-14-7-15-25-22(21)24(29)26-16-17-8-2-1-3-9-17/h4-7,10-15,17H,1-3,8-9,16H2,(H,26,29)(H,27,28)
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n/an/a 10n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of [3H]-CP55,940 from human CB1 receptor expressed in HEK293S cell membranes by scintillation counting analysis


J Med Chem 56: 220-40 (2013)


Article DOI: 10.1021/jm301511h
BindingDB Entry DOI: 10.7270/Q2057H7B
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Homo sapiens (Human))
BDBM323047
PNG
((1R,2R)-N-[5-(Difluoromethyl)-1H- pyrazol-4-yl]-2-...)
Show SMILES FC(F)c1[nH]ncc1NC(=O)[C@@H]1CCCC[C@H]1C(=O)c1ccc(cc1)-c1cc[nH]n1 |r|
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n/an/a 12n/an/an/an/an/an/a



ASTRAZENECA AB

US Patent




US Patent US10183947 (2019)


BindingDB Entry DOI: 10.7270/Q22Z17M7
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1 (DGAT1)


(Homo sapiens (Human))
BDBM50385425
PNG
(CHEMBL2036597)
Show SMILES O=C(Nc1ccc(nc1)N1CCOCC1)c1nnc(Nc2cccc(OCc3ccccc3)c2)o1
Show InChI InChI=1S/C25H24N6O4/c32-23(27-20-9-10-22(26-16-20)31-11-13-33-14-12-31)24-29-30-25(35-24)28-19-7-4-8-21(15-19)34-17-18-5-2-1-3-6-18/h1-10,15-16H,11-14,17H2,(H,27,32)(H,28,30)
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n/an/a 13n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DGAT1 expressed in baculovirus infected insect sf9 cells using [14C] oleoyl coenzyme A after 30 mins by scintillation...


Bioorg Med Chem Lett 22: 3873-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.117
BindingDB Entry DOI: 10.7270/Q2T72JG4
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50424476
PNG
(CHEMBL2316381)
Show SMILES FC(F)(F)CCS(=O)(=O)Oc1ccc(NC(=O)c2ccc(Cn3ccnn3)c3ccccc23)c(n1)C(=O)NCC1CCOCC1
Show InChI InChI=1S/C29H29F3N6O6S/c30-29(31,32)11-16-45(41,42)44-25-8-7-24(26(36-25)28(40)33-17-19-9-14-43-15-10-19)35-27(39)23-6-5-20(18-38-13-12-34-37-38)21-3-1-2-4-22(21)23/h1-8,12-13,19H,9-11,14-18H2,(H,33,40)(H,35,39)
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n/an/a 14n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of [3H]-CP55,940 from human CB1 receptor expressed in HEK293S cell membranes by scintillation counting analysis


J Med Chem 56: 220-40 (2013)


Article DOI: 10.1021/jm301511h
BindingDB Entry DOI: 10.7270/Q2057H7B
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50424475
PNG
(CHEMBL2316382)
Show SMILES COc1ccc(NC(=O)c2ccc(CS(C)=O)c3ccccc23)c(n1)C(=O)NCC1CCOCC1
Show InChI InChI=1S/C26H29N3O5S/c1-33-23-10-9-22(24(29-23)26(31)27-15-17-11-13-34-14-12-17)28-25(30)21-8-7-18(16-35(2)32)19-5-3-4-6-20(19)21/h3-10,17H,11-16H2,1-2H3,(H,27,31)(H,28,30)
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n/an/a 15n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of [3H]-CP55,940 from human CB1 receptor expressed in HEK293S cell membranes by scintillation counting analysis


J Med Chem 56: 220-40 (2013)


Article DOI: 10.1021/jm301511h
BindingDB Entry DOI: 10.7270/Q2057H7B
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1 (DGAT1)


(Homo sapiens (Human))
BDBM50385415
PNG
(CHEMBL2036586)
Show SMILES CCCCSc1ccc(NC(=O)c2nnc(Nc3ccccc3F)o2)cc1
Show InChI InChI=1S/C19H19FN4O2S/c1-2-3-12-27-14-10-8-13(9-11-14)21-17(25)18-23-24-19(26-18)22-16-7-5-4-6-15(16)20/h4-11H,2-3,12H2,1H3,(H,21,25)(H,22,24)
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n/an/a 16n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DGAT1 expressed in baculovirus infected insect sf9 cells using [14C] oleoyl coenzyme A after 30 mins by scintillation...


Bioorg Med Chem Lett 22: 3873-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.117
BindingDB Entry DOI: 10.7270/Q2T72JG4
More data for this
Ligand-Target Pair
Glycogen Phosphorylase (PYGL)


(Homo sapiens (Human))
BDBM50320331
PNG
((S)-2-((1R,2R)-2-(2,3-DICHLORO-4H-THIENO[3,2-B]PYR...)
Show SMILES COCCC([C@H]1[C@@H](Cc2ccccc12)NC(=O)c1cc2sc(Cl)c(Cl)c2[nH]1)C(O)=O |r|
Show InChI InChI=1S/C21H20Cl2N2O4S/c1-29-7-6-12(21(27)28)16-11-5-3-2-4-10(11)8-13(16)25-20(26)14-9-15-18(24-14)17(22)19(23)30-15/h2-5,9,12-13,16,24H,6-8H2,1H3,(H,25,26)(H,27,28)/t12?,13-,16+/m1/s1
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n/an/a 17n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant liver glycogen phosphorylase by multienzyme-coupled reaction


Bioorg Med Chem Lett 20: 3511-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.147
BindingDB Entry DOI: 10.7270/Q2571C66
More data for this
Ligand-Target Pair
Glycogen Phosphorylase (PYGL)


(Homo sapiens (Human))
BDBM50320321
PNG
(2-((1R,2R)-2-(2,3-dichloro-4H-thieno[3,2-b]pyrrole...)
Show SMILES OC(=O)C[C@H]1[C@@H](Cc2ccccc12)NC(=O)c1cc2sc(Cl)c(Cl)c2[nH]1 |r|
Show InChI InChI=1S/C18H14Cl2N2O3S/c19-15-16-13(26-17(15)20)7-12(21-16)18(25)22-11-5-8-3-1-2-4-9(8)10(11)6-14(23)24/h1-4,7,10-11,21H,5-6H2,(H,22,25)(H,23,24)/t10-,11-/m1/s1
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n/an/a 18n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant liver glycogen phosphorylase by multienzyme-coupled reaction


Bioorg Med Chem Lett 20: 3511-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.147
BindingDB Entry DOI: 10.7270/Q2571C66
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50424464
PNG
(CHEMBL2316406)
Show SMILES COCc1ccc(C(=O)Nc2cccnc2C(=O)NCC2CCC2)c2ccccc12
Show InChI InChI=1S/C24H25N3O3/c1-30-15-17-11-12-20(19-9-3-2-8-18(17)19)23(28)27-21-10-5-13-25-22(21)24(29)26-14-16-6-4-7-16/h2-3,5,8-13,16H,4,6-7,14-15H2,1H3,(H,26,29)(H,27,28)
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n/an/a 19n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of [3H]-CP55,940 from human CB2 receptor expressed in Sf9 cell membranes by scintillation counting analysis


J Med Chem 56: 220-40 (2013)


Article DOI: 10.1021/jm301511h
BindingDB Entry DOI: 10.7270/Q2057H7B
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Homo sapiens (Human))
BDBM323055
PNG
(4-[({(1R,2R or 1S,2S)-2-[2-Fluoro-4-(3- methyl-1H-...)
Show SMILES Cc1cc([nH]n1)-c1ccc(C(=O)C2CCCCC2C(=O)Nc2cn[nH]c2C(N)=O)c(F)c1 |w:17.19,12.12|
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n/an/a 20n/an/an/an/an/an/a



ASTRAZENECA AB

US Patent




US Patent US10183947 (2019)


BindingDB Entry DOI: 10.7270/Q22Z17M7
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Homo sapiens (Human))
BDBM323033
PNG
((1R,2R)-N-(5-Methyl-4-oxo-4,5,6,7- tetrahydropyraz...)
Show SMILES CN1CCn2ncc(NC(=O)[C@@H]3CCCC[C@H]3C(=O)c3ccc(cc3)-c3cc[nH]n3)c2C1=O |r|
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n/an/a 20n/an/an/an/an/an/a



ASTRAZENECA AB

US Patent




US Patent US10183947 (2019)


BindingDB Entry DOI: 10.7270/Q22Z17M7
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50424489
PNG
(CHEMBL2316384)
Show SMILES C[S@@](=O)Cc1ccc(C(=O)Nc2cccnc2C(=O)NCC2CCOCC2)c2ccccc12 |r|
Show InChI InChI=1S/C25H27N3O4S/c1-33(31)16-18-8-9-21(20-6-3-2-5-19(18)20)24(29)28-22-7-4-12-26-23(22)25(30)27-15-17-10-13-32-14-11-17/h2-9,12,17H,10-11,13-16H2,1H3,(H,27,30)(H,28,29)/t33-/m1/s1
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n/an/a 21n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of [3H]-CP55,940 from human CB1 receptor expressed in HEK293S cell membranes by scintillation counting analysis


J Med Chem 56: 220-40 (2013)


Article DOI: 10.1021/jm301511h
BindingDB Entry DOI: 10.7270/Q2057H7B
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Homo sapiens (Human))
BDBM323020
PNG
((1S,2S or 1R,2R)-N-(3-Cyano-1-methyl- 1H-pyrazol-4...)
Show SMILES Cc1cc([nH]n1)-c1ccc(cc1)C(=O)C1CCCCC1C(=O)Nc1cn(C)nc1C#N |w:19.22,14.15|
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n/an/a 22n/an/an/an/an/an/a



ASTRAZENECA AB

US Patent




US Patent US10183947 (2019)


BindingDB Entry DOI: 10.7270/Q22Z17M7
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Homo sapiens (Human))
BDBM323032
PNG
((1R,2R)-N-(5-Methyl-4-oxo-4,5,6,7- tetrahydropyraz...)
Show SMILES CN1CCn2ncc(NC(=O)[C@@H]3CCCC[C@H]3C(=O)c3ccc(cc3)-c3cc(C)[nH]n3)c2C1=O |r|
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n/an/a 22n/an/an/an/an/an/a



ASTRAZENECA AB

US Patent




US Patent US10183947 (2019)


BindingDB Entry DOI: 10.7270/Q22Z17M7
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1 (DGAT1)


(Homo sapiens (Human))
BDBM50385403
PNG
(CHEMBL2036574)
Show SMILES Fc1ccccc1Nc1nnc(o1)C(=O)Nc1ccc(nc1)N1CCSCC1
Show InChI InChI=1S/C18H17FN6O2S/c19-13-3-1-2-4-14(13)22-18-24-23-17(27-18)16(26)21-12-5-6-15(20-11-12)25-7-9-28-10-8-25/h1-6,11H,7-10H2,(H,21,26)(H,22,24)
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n/an/a 23n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DGAT1 expressed in baculovirus infected insect sf9 cells using [14C] oleoyl coenzyme A after 30 mins by scintillation...


Bioorg Med Chem Lett 22: 3873-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.117
BindingDB Entry DOI: 10.7270/Q2T72JG4
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Homo sapiens (Human))
BDBM323065
PNG
((1R,2R and 1S,2S)-N-(3-Methyl-1,2- thiazol-5-yl)-2...)
Show SMILES Cc1cc(NC(=O)C2CCCCC2C(=O)c2ccc(cc2)-c2ccn[nH]2)sn1 |w:7.6,12.13|
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n/an/a 23n/an/an/an/an/an/a



ASTRAZENECA AB

US Patent




US Patent US10183947 (2019)


BindingDB Entry DOI: 10.7270/Q22Z17M7
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Homo sapiens (Human))
BDBM323039
PNG
(5-Methyl-4-[({(1R,2R)-2-[4-(3-methyl-1H- pyrazol-5...)
Show SMILES Cc1cc([nH]n1)-c1ccc(cc1)C(=O)[C@@H]1CCCC[C@H]1C(=O)Nc1c(C)[nH]nc1C(N)=O |r|
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ASTRAZENECA AB

US Patent




US Patent US10183947 (2019)


BindingDB Entry DOI: 10.7270/Q22Z17M7
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Homo sapiens (Human))
BDBM323042
PNG
((1R,2R)-N-[1-Methyl-5- (melhyIsulfamoyl)-1H-pyrazo...)
Show SMILES CNS(=O)(=O)c1c(NC(=O)[C@@H]2CCCC[C@H]2C(=O)c2ccc(cc2)-c2cc(C)n[nH]2)cnn1C |r|
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ASTRAZENECA AB

US Patent




US Patent US10183947 (2019)


BindingDB Entry DOI: 10.7270/Q22Z17M7
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50424467
PNG
(CHEMBL2316397)
Show SMILES O=C(NCC1CCC1)c1ncccc1NC(=O)c1cccc2ccccc12
Show InChI InChI=1S/C22H21N3O2/c26-21(18-11-4-9-16-8-1-2-10-17(16)18)25-19-12-5-13-23-20(19)22(27)24-14-15-6-3-7-15/h1-2,4-5,8-13,15H,3,6-7,14H2,(H,24,27)(H,25,26)
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AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of [3H]-CP55,940 from human CB2 receptor expressed in Sf9 cell membranes by scintillation counting analysis


J Med Chem 56: 220-40 (2013)


Article DOI: 10.1021/jm301511h
BindingDB Entry DOI: 10.7270/Q2057H7B
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Homo sapiens (Human))
BDBM323054
PNG
(4-[({(1R,2R or 1S,2S)-2-[2-Fluoro-4-(3- methyl-1H-...)
Show SMILES Cc1cc([nH]n1)-c1ccc(C(=O)C2CCCCC2C(=O)Nc2cnn(C)c2C(N)=O)c(F)c1 |w:17.19,12.12|
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ASTRAZENECA AB

US Patent




US Patent US10183947 (2019)


BindingDB Entry DOI: 10.7270/Q22Z17M7
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50424466
PNG
(CHEMBL2316403)
Show SMILES O=C(NCC1CCC1)c1ncccc1NC(=O)c1ccnc2ccccc12
Show InChI InChI=1S/C21H20N4O2/c26-20(16-10-12-22-17-8-2-1-7-15(16)17)25-18-9-4-11-23-19(18)21(27)24-13-14-5-3-6-14/h1-2,4,7-12,14H,3,5-6,13H2,(H,24,27)(H,25,26)
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AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of [3H]-CP55,940 from human CB1 receptor expressed in HEK293S cell membranes by scintillation counting analysis


J Med Chem 56: 220-40 (2013)


Article DOI: 10.1021/jm301511h
BindingDB Entry DOI: 10.7270/Q2057H7B
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Homo sapiens (Human))
BDBM323034
PNG
((1R,2R or 1S,2S)-N-(5-Cyano-1-methyl- 1H-pyrazol-4...)
Show SMILES Cn1ncc(NC(=O)C2CCCCC2C(=O)c2ccc(cc2)-c2cc[nH]n2)c1C#N |w:8.7,13.14|
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ASTRAZENECA AB

US Patent




US Patent US10183947 (2019)


BindingDB Entry DOI: 10.7270/Q22Z17M7
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Homo sapiens (Human))
BDBM323036
PNG
(1-Ethyl-4-[({(1R,2R)-2-[4-(3-methyl-1H- pyrazol-5-...)
Show SMILES CCn1ncc(NC(=O)[C@@H]2CCCC[C@H]2C(=O)c2ccc(cc2)-c2cc(C)n[nH]2)c1C(N)=O |r|
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ASTRAZENECA AB

US Patent




US Patent US10183947 (2019)


BindingDB Entry DOI: 10.7270/Q22Z17M7
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Homo sapiens (Human))
BDBM323025
PNG
((1R,2R)-N-[3-(Difluoromethoxy)-1- methyl-1H-pyrazo...)
Show SMILES Cn1cc(NC(=O)[C@@H]2CCCC[C@H]2C(=O)c2ccc(cc2)-c2ccn[nH]2)c(OC(F)F)n1 |r|
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ASTRAZENECA AB

US Patent




US Patent US10183947 (2019)


BindingDB Entry DOI: 10.7270/Q22Z17M7
More data for this
Ligand-Target Pair
Glycogen Phosphorylase (PYGL)


(Homo sapiens (Human))
BDBM50320326
PNG
(2-((1R,2R)-2-(2,3-dichloro-4H-thieno[3,2-b]pyrrole...)
Show SMILES OC(=O)CO[C@H]1[C@@H](Cc2ccccc12)NC(=O)c1cc2sc(Cl)c(Cl)c2[nH]1 |r|
Show InChI InChI=1S/C18H14Cl2N2O4S/c19-14-15-12(27-17(14)20)6-11(21-15)18(25)22-10-5-8-3-1-2-4-9(8)16(10)26-7-13(23)24/h1-4,6,10,16,21H,5,7H2,(H,22,25)(H,23,24)/t10-,16-/m1/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant liver glycogen phosphorylase by multienzyme-coupled reaction


Bioorg Med Chem Lett 20: 3511-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.147
BindingDB Entry DOI: 10.7270/Q2571C66
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50424468
PNG
(CHEMBL2316396)
Show SMILES O=C(Nc1cccnc1C(=O)NCC1CCOCC1)c1cccc2ccccc12
Show InChI InChI=1S/C23H23N3O3/c27-22(19-8-3-6-17-5-1-2-7-18(17)19)26-20-9-4-12-24-21(20)23(28)25-15-16-10-13-29-14-11-16/h1-9,12,16H,10-11,13-15H2,(H,25,28)(H,26,27)
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AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of [3H]-CP55,940 from human CB1 receptor expressed in HEK293S cell membranes by scintillation counting analysis


J Med Chem 56: 220-40 (2013)


Article DOI: 10.1021/jm301511h
BindingDB Entry DOI: 10.7270/Q2057H7B
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1 (DGAT1)


(Homo sapiens (Human))
BDBM50385423
PNG
(CHEMBL2036595)
Show SMILES CCOc1cccc(Nc2nnc(o2)C(=O)Nc2ccc(nc2)N2CCOCC2)c1
Show InChI InChI=1S/C20H22N6O4/c1-2-29-16-5-3-4-14(12-16)23-20-25-24-19(30-20)18(27)22-15-6-7-17(21-13-15)26-8-10-28-11-9-26/h3-7,12-13H,2,8-11H2,1H3,(H,22,27)(H,23,25)
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DGAT1 expressed in baculovirus infected insect sf9 cells using [14C] oleoyl coenzyme A after 30 mins by scintillation...


Bioorg Med Chem Lett 22: 3873-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.117
BindingDB Entry DOI: 10.7270/Q2T72JG4
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Homo sapiens (Human))
BDBM323029
PNG
((1R,2R)-2-[4-(3-Methyl-1H-pyrazol-5- yl)benzoyl]-N...)
Show SMILES Cc1cc([nH]n1)-c1ccc(cc1)C(=O)[C@@H]1CCCC[C@H]1C(=O)Nc1cnn(C)c1S(N)(=O)=O |r|
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ASTRAZENECA AB

US Patent




US Patent US10183947 (2019)


BindingDB Entry DOI: 10.7270/Q22Z17M7
More data for this
Ligand-Target Pair
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