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Compile Data Set for Download or QSAR

Found 231 hits with Last Name = 'broddefalk' and Initial = 'j'   
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
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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n/an/a 0.850n/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))
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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n/an/a 0.970n/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))
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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n/an/a 2.40n/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 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
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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n/an/a 4.80n/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))
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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n/an/a 5n/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))
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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n/an/a 6.10n/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))
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
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
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
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))
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
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
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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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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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))
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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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
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
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
Arachidonate 5-lipoxygenase


(Homo sapiens (Human))
BDBM323017
PNG
(1-Methyl-4-[({(1R,2R)-2-[4-(1H-pyrazol- 3-yl)benzo...)
Show SMILES Cn1ncc(NC(=O)[C@@H]2CCCC[C@H]2C(=O)c2ccc(cc2)-c2cc[nH]n2)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))
BDBM323040
PNG
(4-[({(1R,2R)-2-[4-(1H-Pyrazol-5- yl)benzoyl]cycloh...)
Show SMILES NC(=O)c1[nH]ncc1NC(=O)[C@@H]1CCCC[C@H]1C(=O)c1ccc(cc1)-c1ccn[nH]1 |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))
BDBM323019
PNG
(1-Methyl-4-[({(1R,2R)-2-[4-(3-methyl-1H- pyrazol-5...)
Show SMILES Cc1cc(n[nH]1)-c1ccc(cc1)C(=O)[C@@H]1CCCC[C@H]1C(=O)Nc1cn(C)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
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50424473
PNG
(CHEMBL2316385)
Show SMILES CS(=O)Cc1ccc(C(=O)Nc2nccnc2C(=O)NCC2CCC2)c2ccccc12
Show InChI InChI=1S/C23H24N4O3S/c1-31(30)14-16-9-10-19(18-8-3-2-7-17(16)18)22(28)27-21-20(24-11-12-25-21)23(29)26-13-15-5-4-6-15/h2-3,7-12,15H,4-6,13-14H2,1H3,(H,26,29)(H,25,27,28)
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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))
BDBM323018
PNG
(1-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)Nc1cnn(C)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
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50424482
PNG
(CHEMBL2316401)
Show SMILES O=C(NCC1CCC1)c1ncccc1NC(=O)c1cccc2cnccc12
Show InChI InChI=1S/C21H20N4O2/c26-20(17-7-2-6-15-13-22-11-9-16(15)17)25-18-8-3-10-23-19(18)21(27)24-12-14-4-1-5-14/h2-3,6-11,13-14H,1,4-5,12H2,(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))
BDBM323028
PNG
((1R,2R or 1S,2S)-N-(3-Cyano-1-methyl- 1H-pyrazol-4...)
Show SMILES Cn1cc(NC(=O)C2CCCCC2C(=O)c2ccc(cc2)-c2cc[nH]n2)c(n1)C#N |w:7.6,12.13|
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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))
BDBM323051
PNG
(4-[({(1R,2R or 1S,2S)-2-[2-Fluoro-4-(1H- pyrazol-5...)
Show SMILES Cn1ncc(NC(=O)C2CCCCC2C(=O)c2ccc(cc2F)-c2ccn[nH]2)c1C(N)=O |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))
BDBM323066
PNG
((1R,2R and 1S,1S)-N-(4-Cyano-3-methyl- 1,2-thiazol...)
Show SMILES Cc1nsc(NC(=O)C2CCCCC2C(=O)c2ccc(cc2)-c2ccn[nH]2)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))
BDBM323024
PNG
(((1R,2R)-N-[1-Methyl-5-(methylsulfonyl)- 1H-pyrazo...)
Show SMILES Cn1ncc(NC(=O)[C@@H]2CCCC[C@H]2C(=O)c2ccc(cc2)-c2ccn[nH]2)c1S(C)(=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
Arachidonate 5-lipoxygenase


(Homo sapiens (Human))
BDBM323061
PNG
((1R,2R and 1S,2S)-N-(3-Methyl-1,2- oxazol-5-yl)-2-...)
Show SMILES Cc1cc(NC(=O)C2CCCCC2C(=O)c2ccc(cc2)-c2ccn[nH]2)on1 |w:7.6,12.13|
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ASTRAZENECA AB

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US Patent US10183947 (2019)


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


(Homo sapiens (Human))
BDBM50424473
PNG
(CHEMBL2316385)
Show SMILES CS(=O)Cc1ccc(C(=O)Nc2nccnc2C(=O)NCC2CCC2)c2ccccc12
Show InChI InChI=1S/C23H24N4O3S/c1-31(30)14-16-9-10-19(18-8-3-2-7-17(16)18)22(28)27-21-20(24-11-12-25-21)23(29)26-13-15-5-4-6-15/h2-3,7-12,15H,4-6,13-14H2,1H3,(H,26,29)(H,25,27,28)
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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))
BDBM50424474
PNG
(CHEMBL2316383)
Show SMILES CS(=O)Cc1ccc(C(=O)Nc2cccnc2C(=O)NCC2CCOCC2)c2ccccc12
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)
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n/an/a 49n/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
Acetyl-CoA carboxylase 2 (ACC2)


(Homo sapiens (Human))
BDBM50350728
PNG
(CHEMBL1818291)
Show SMILES CC(C)(C)OC(=O)NC[C@H]1CC[C@H](CNC(=O)c2cc(nc3ccccc23)-c2cccc(CN)c2)CC1 |r,wU:9.8,wD:12.12,(-10.3,5.18,;-8.97,5.96,;-8.98,7.5,;-10.31,6.73,;-7.64,5.19,;-6.3,5.97,;-6.31,7.51,;-4.97,5.2,;-4.96,3.66,;-3.63,2.89,;-2.3,3.67,;-.97,2.89,;-.97,1.35,;.37,.58,;.36,-.96,;1.7,-1.73,;3.03,-.96,;1.69,-3.27,;3.02,-4.03,;3.03,-5.57,;1.69,-6.35,;.36,-5.58,;-.97,-6.33,;-2.29,-5.57,;-2.29,-4.03,;-.96,-3.27,;.36,-4.04,;4.36,-6.34,;4.36,-7.88,;5.69,-8.65,;7.03,-7.87,;7.02,-6.33,;8.35,-5.55,;9.69,-6.31,;5.68,-5.56,;-2.3,.59,;-3.63,1.35,)|
Show InChI InChI=1S/C30H38N4O3/c1-30(2,3)37-29(36)33-19-21-13-11-20(12-14-21)18-32-28(35)25-16-27(23-8-6-7-22(15-23)17-31)34-26-10-5-4-9-24(25)26/h4-10,15-16,20-21H,11-14,17-19,31H2,1-3H3,(H,32,35)(H,33,36)/t20-,21-
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n/an/a 52n/an/an/an/an/an/a



AstraZeneca Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human recombinant his-tagged ACC2 expressed in baculovirus/Sf9 cell assessed as inorganic phosphate formation preincubated for 15 mins ...


Bioorg Med Chem 19: 3039-53 (2011)


Article DOI: 10.1016/j.bmc.2011.04.014
BindingDB Entry DOI: 10.7270/Q2G44QN2
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Homo sapiens (Human))
BDBM323064
PNG
((1R,2R and 1S,2S)-N-(3-Cyclopropyl- 1,2,4-thiadiaz...)
Show SMILES O=C(Nc1nc(ns1)C1CC1)C1CCCCC1C(=O)c1ccc(cc1)-c1ccn[nH]1 |w:11.12,16.19|
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US Patent
n/an/a 53n/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
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