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Compile Data Set for Download or QSAR

Found 3830 hits with Last Name = 'romero' and Initial = 'fa'   
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
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM394352
PNG
(N-[3-[2-(difluoromethoxy)-5- (difluoromethyl)pheny...)
Show SMILES CN(C)C(=O)Cn1cc(NC(=O)c2cnn3cccnc23)c(n1)-c1cc(ccc1OC(F)F)C(F)F
Show InChI InChI=1S/C22H19F4N7O3/c1-31(2)17(34)11-32-10-15(29-21(35)14-9-28-33-7-3-6-27-20(14)33)18(30-32)13-8-12(19(23)24)4-5-16(13)36-22(25)26/h3-10,19,22H,11H2,1-2H3,(H,29,35)
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0.150n/an/an/an/an/an/an/an/a



Genentech, Inc.

US Patent


Assay Description
The activity of the isolated recombinant JAK1 and JAK2 kinase domain was measured by monitoring phosphorylation of a peptide derived from JAK3 (Val-A...


US Patent US10307426 (2019)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM394350
PNG
(N-[3-[5-(1,2-difluoroethyl)-2- (difluoromethoxy)ph...)
Show SMILES CN(C)C(=O)Cn1cc(NC(=O)c2cnn3cccnc23)c(n1)-c1cc(ccc1OC(F)F)C(F)CF
Show InChI InChI=1S/C23H21F4N7O3/c1-32(2)19(35)12-33-11-17(30-22(36)15-10-29-34-7-3-6-28-21(15)34)20(31-33)14-8-13(16(25)9-24)4-5-18(14)37-23(26)27/h3-8,10-11,16,23H,9,12H2,1-2H3,(H,30,36)
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0.170n/an/an/an/an/an/an/an/a



Genentech, Inc.

US Patent


Assay Description
The activity of the isolated recombinant JAK1 and JAK2 kinase domain was measured by monitoring phosphorylation of a peptide derived from JAK3 (Val-A...


US Patent US10307426 (2019)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM394296
PNG
(N-[3-[2-(difluoromethoxy)-5-iodo- phenyl]-1-[2-(di...)
Show SMILES CN(C)C(=O)Cn1cc(NC(=O)c2cnn3cccnc23)c(n1)-c1cc(I)ccc1OC(F)F
Show InChI InChI=1S/C21H18F2IN7O3/c1-29(2)17(32)11-30-10-15(27-20(33)14-9-26-31-7-3-6-25-19(14)31)18(28-30)13-8-12(24)4-5-16(13)34-21(22)23/h3-10,21H,11H2,1-2H3,(H,27,33)
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0.170n/an/an/an/an/an/an/an/a



Genentech, Inc.

US Patent


Assay Description
The activity of the isolated recombinant JAK1 and JAK2 kinase domain was measured by monitoring phosphorylation of a peptide derived from JAK3 (Val-A...


US Patent US10307426 (2019)

More data for this
Ligand-Target Pair
Anandamide amidohydrolase


(Rattus norvegicus (rat))
BDBM50228837
PNG
(2-(3-(biphenyl-4-yl)propanoyl)oxazole-5-carbonitri...)
Show SMILES O=C(CCc1ccc(cc1)-c1ccccc1)c1ncc(o1)C#N
Show InChI InChI=1S/C19H14N2O2/c20-12-17-13-21-19(23-17)18(22)11-8-14-6-9-16(10-7-14)15-4-2-1-3-5-15/h1-7,9-10,13H,8,11H2
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0.200n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of rat recombinant FAAH expressed in Escherichia coli


J Med Chem 51: 937-47 (2008)


Article DOI: 10.1021/jm701210y
BindingDB Entry DOI: 10.7270/Q2QV3NCP
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM394352
PNG
(N-[3-[2-(difluoromethoxy)-5- (difluoromethyl)pheny...)
Show SMILES CN(C)C(=O)Cn1cc(NC(=O)c2cnn3cccnc23)c(n1)-c1cc(ccc1OC(F)F)C(F)F
Show InChI InChI=1S/C22H19F4N7O3/c1-31(2)17(34)11-32-10-15(29-21(35)14-9-28-33-7-3-6-27-20(14)33)18(30-32)13-8-12(19(23)24)4-5-16(13)36-22(25)26/h3-10,19,22H,11H2,1-2H3,(H,29,35)
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0.25n/an/an/an/an/an/an/an/a



Genentech, Inc.

US Patent


Assay Description
The activity of the isolated recombinant JAK1 and JAK2 kinase domain was measured by monitoring phosphorylation of a peptide derived from JAK3 (Val-A...


US Patent US10307426 (2019)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM394291
PNG
(N-[3-[2-(difluoromethoxy)-5-[rac- (1R,2R)-2-cyanoc...)
Show SMILES CN(C)C(=O)Cn1cc(NC(=O)c2cnn3cccnc23)c(n1)-c1cc(ccc1OC(F)F)[C@@H]1C[C@H]1C#N
Show InChI InChI=1S/C25H22F2N8O3/c1-33(2)21(36)13-34-12-19(31-24(37)18-11-30-35-7-3-6-29-23(18)35)22(32-34)17-8-14(16-9-15(16)10-28)4-5-20(17)38-25(26)27/h3-8,11-12,15-16,25H,9,13H2,1-2H3,(H,31,37)/t15-,16-/m0/s1
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0.25n/an/an/an/an/an/an/an/a



Genentech, Inc.

US Patent


Assay Description
The activity of the isolated recombinant JAK1 and JAK2 kinase domain was measured by monitoring phosphorylation of a peptide derived from JAK3 (Val-A...


US Patent US10307426 (2019)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM394296
PNG
(N-[3-[2-(difluoromethoxy)-5-iodo- phenyl]-1-[2-(di...)
Show SMILES CN(C)C(=O)Cn1cc(NC(=O)c2cnn3cccnc23)c(n1)-c1cc(I)ccc1OC(F)F
Show InChI InChI=1S/C21H18F2IN7O3/c1-29(2)17(32)11-30-10-15(27-20(33)14-9-26-31-7-3-6-25-19(14)31)18(28-30)13-8-12(24)4-5-16(13)34-21(22)23/h3-10,21H,11H2,1-2H3,(H,27,33)
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0.25n/an/an/an/an/an/an/an/a



Genentech, Inc.

US Patent


Assay Description
The activity of the isolated recombinant JAK1 and JAK2 kinase domain was measured by monitoring phosphorylation of a peptide derived from JAK3 (Val-A...


US Patent US10307426 (2019)

More data for this
Ligand-Target Pair
Fatty-acid amide hydrolase 1


(Homo sapiens (Human))
BDBM50228837
PNG
(2-(3-(biphenyl-4-yl)propanoyl)oxazole-5-carbonitri...)
Show SMILES O=C(CCc1ccc(cc1)-c1ccccc1)c1ncc(o1)C#N
Show InChI InChI=1S/C19H14N2O2/c20-12-17-13-21-19(23-17)18(22)11-8-14-6-9-16(10-7-14)15-4-2-1-3-5-15/h1-7,9-10,13H,8,11H2
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0.260n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human recombinant FAAH expressed COS7 cells


J Med Chem 51: 937-47 (2008)


Article DOI: 10.1021/jm701210y
BindingDB Entry DOI: 10.7270/Q2QV3NCP
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM394375
PNG
(N-[3-[2,5- bis(difluoromethoxy)phenyl]-1-[2- (dime...)
Show SMILES CN(C)C(=O)Cn1cc(NC(=O)c2cnn3cccnc23)c(n1)-c1cc(OC(F)F)ccc1OC(F)F
Show InChI InChI=1S/C22H19F4N7O4/c1-31(2)17(34)11-32-10-15(29-20(35)14-9-28-33-7-3-6-27-19(14)33)18(30-32)13-8-12(36-21(23)24)4-5-16(13)37-22(25)26/h3-10,21-22H,11H2,1-2H3,(H,29,35)
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0.260n/an/an/an/an/an/an/an/a



Genentech, Inc.

US Patent


Assay Description
The activity of the isolated recombinant JAK1 and JAK2 kinase domain was measured by monitoring phosphorylation of a peptide derived from JAK3 (Val-A...


US Patent US10307426 (2019)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM394370
PNG
(N-[3-[2-(difluoromethoxy)-5-(1,2,3,4- tetrahydrois...)
Show SMILES CN(C)C(=O)Cn1cc(NC(=O)c2cnn3cccnc23)c(n1)-c1cc(Oc2ccc3CCNCc3c2)ccc1OC(F)F
Show InChI InChI=1S/C30H28F2N8O4/c1-38(2)26(41)17-39-16-24(36-29(42)23-15-35-40-11-3-9-34-28(23)40)27(37-39)22-13-21(6-7-25(22)44-30(31)32)43-20-5-4-18-8-10-33-14-19(18)12-20/h3-7,9,11-13,15-16,30,33H,8,10,14,17H2,1-2H3,(H,36,42)
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0.270n/an/an/an/an/an/an/an/a



Genentech, Inc.

US Patent


Assay Description
The activity of the isolated recombinant JAK1 and JAK2 kinase domain was measured by monitoring phosphorylation of a peptide derived from JAK3 (Val-A...


US Patent US10307426 (2019)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM394373
PNG
(N-[3-[5-bromo-2- (difluoromethoxy)phenyl]-1-[2- (d...)
Show SMILES CN(C)C(=O)Cn1cc(NC(=O)c2cnn3cccnc23)c(n1)-c1cc(Br)ccc1OC(F)F
Show InChI InChI=1S/C21H18BrF2N7O3/c1-29(2)17(32)11-30-10-15(27-20(33)14-9-26-31-7-3-6-25-19(14)31)18(28-30)13-8-12(22)4-5-16(13)34-21(23)24/h3-10,21H,11H2,1-2H3,(H,27,33)
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0.320n/an/an/an/an/an/an/an/a



Genentech, Inc.

US Patent


Assay Description
The activity of the isolated recombinant JAK1 and JAK2 kinase domain was measured by monitoring phosphorylation of a peptide derived from JAK3 (Val-A...


US Patent US10307426 (2019)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM394310
PNG
(2-amino-N-[3-[5-chloro-2- (difluoromethoxy)phenyl]...)
Show SMILES CN(C)C(=O)Cn1cc(NC(=O)c2c(N)nn3cccnc23)c(n1)-c1cc(Cl)ccc1OC(F)F
Show InChI InChI=1S/C21H19ClF2N8O3/c1-30(2)15(33)10-31-9-13(17(28-31)12-8-11(22)4-5-14(12)35-21(23)24)27-20(34)16-18(25)29-32-7-3-6-26-19(16)32/h3-9,21H,10H2,1-2H3,(H2,25,29)(H,27,34)
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0.340n/an/an/an/an/an/an/an/a



Genentech, Inc.

US Patent


Assay Description
The activity of the isolated recombinant JAK1 and JAK2 kinase domain was measured by monitoring phosphorylation of a peptide derived from JAK3 (Val-A...


US Patent US10307426 (2019)

More data for this
Ligand-Target Pair
Fatty Acid Amide Hydrolase


(Homo sapiens (Human))
BDBM23079
PNG
(3-[4-(benzyloxy)phenyl]-1-{pyrido[2,3-d][1,3]oxazo...)
Show SMILES O=C(CCc1ccc(OCc2ccccc2)cc1)c1nc2ncccc2o1
Show InChI InChI=1S/C22H18N2O3/c25-19(22-24-21-20(27-22)7-4-14-23-21)13-10-16-8-11-18(12-9-16)26-15-17-5-2-1-3-6-17/h1-9,11-12,14H,10,13,15H2
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0.380 -53.8 0.300n/an/an/an/an/a25



The Scripps Research Institute



Assay Description
The inhibition assays were performed by incubating enzyme, 14C-labeled oleamide in reaction buffer at room temperature in the presence of three diffe...


J Med Chem 50: 3359-68 (2007)


Article DOI: 10.1021/jm061414r
BindingDB Entry DOI: 10.7270/Q2DR2SSH
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM394350
PNG
(N-[3-[5-(1,2-difluoroethyl)-2- (difluoromethoxy)ph...)
Show SMILES CN(C)C(=O)Cn1cc(NC(=O)c2cnn3cccnc23)c(n1)-c1cc(ccc1OC(F)F)C(F)CF
Show InChI InChI=1S/C23H21F4N7O3/c1-32(2)19(35)12-33-11-17(30-22(36)15-10-29-34-7-3-6-28-21(15)34)20(31-33)14-8-13(16(25)9-24)4-5-18(14)37-23(26)27/h3-8,10-11,16,23H,9,12H2,1-2H3,(H,30,36)
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0.380n/an/an/an/an/an/an/an/a



Genentech, Inc.

US Patent


Assay Description
The activity of the isolated recombinant JAK1 and JAK2 kinase domain was measured by monitoring phosphorylation of a peptide derived from JAK3 (Val-A...


US Patent US10307426 (2019)

More data for this
Ligand-Target Pair
Fatty-acid amide hydrolase 1


(Homo sapiens (Human))
BDBM50204512
PNG
(2-(7-phenylheptanoyl)oxazole-5-carbonitrile | CHEM...)
Show SMILES O=C(CCCCCCc1ccccc1)c1ncc(o1)C#N
Show InChI InChI=1S/C17H18N2O2/c18-12-15-13-19-17(21-15)16(20)11-7-2-1-4-8-14-9-5-3-6-10-14/h3,5-6,9-10,13H,1-2,4,7-8,11H2
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0.400n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of rat recombinant FAAH expressed in Escherichia coli by [14C]oleamide breakdown


J Med Chem 50: 1058-68 (2007)


Article DOI: 10.1021/jm0611509
BindingDB Entry DOI: 10.7270/Q26H4J6G
More data for this
Ligand-Target Pair
Anandamide amidohydrolase


(Rattus norvegicus (rat))
BDBM50204512
PNG
(2-(7-phenylheptanoyl)oxazole-5-carbonitrile | CHEM...)
Show SMILES O=C(CCCCCCc1ccccc1)c1ncc(o1)C#N
Show InChI InChI=1S/C17H18N2O2/c18-12-15-13-19-17(21-15)16(20)11-7-2-1-4-8-14-9-5-3-6-10-14/h3,5-6,9-10,13H,1-2,4,7-8,11H2
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0.400n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of rat recombinant FAAH expressed in Escherichia coli


J Med Chem 51: 937-47 (2008)


Article DOI: 10.1021/jm701210y
BindingDB Entry DOI: 10.7270/Q2QV3NCP
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM394368
PNG
(N-[3-[5-chloro-2- (difluoromethoxy)phenyl]-1-[2- (...)
Show SMILES CC(C(=O)N(C)C)n1cc(NC(=O)c2cnn3cccnc23)c(n1)-c1cc(Cl)ccc1OC(F)F
Show InChI InChI=1S/C22H20ClF2N7O3/c1-12(21(34)30(2)3)32-11-16(28-20(33)15-10-27-31-8-4-7-26-19(15)31)18(29-32)14-9-13(23)5-6-17(14)35-22(24)25/h4-12,22H,1-3H3,(H,28,33)
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0.410n/an/an/an/an/an/an/an/a



Genentech, Inc.

US Patent


Assay Description
The activity of the isolated recombinant JAK1 and JAK2 kinase domain was measured by monitoring phosphorylation of a peptide derived from JAK3 (Val-A...


US Patent US10307426 (2019)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM394373
PNG
(N-[3-[5-bromo-2- (difluoromethoxy)phenyl]-1-[2- (d...)
Show SMILES CN(C)C(=O)Cn1cc(NC(=O)c2cnn3cccnc23)c(n1)-c1cc(Br)ccc1OC(F)F
Show InChI InChI=1S/C21H18BrF2N7O3/c1-29(2)17(32)11-30-10-15(27-20(33)14-9-26-31-7-3-6-25-19(14)31)18(28-30)13-8-12(22)4-5-16(13)34-21(23)24/h3-10,21H,11H2,1-2H3,(H,27,33)
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0.430n/an/an/an/an/an/an/an/a



Genentech, Inc.

US Patent


Assay Description
The activity of the isolated recombinant JAK1 and JAK2 kinase domain was measured by monitoring phosphorylation of a peptide derived from JAK3 (Val-A...


US Patent US10307426 (2019)

More data for this
Ligand-Target Pair
Fatty-acid amide hydrolase 1


(Homo sapiens (Human))
BDBM23069
PNG
(3-[4-(benzyloxy)phenyl]-1-[5-(pyridin-2-yl)-1,3-ox...)
Show SMILES O=C(CCc1ccc(OCc2ccccc2)cc1)c1ncc(o1)-c1ccccn1
Show InChI InChI=1S/C24H20N2O3/c27-22(24-26-16-23(29-24)21-8-4-5-15-25-21)14-11-18-9-12-20(13-10-18)28-17-19-6-2-1-3-7-19/h1-10,12-13,15-16H,11,14,17H2
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0.450 -53.3n/an/an/an/an/an/a25



The Scripps Research Institute



Assay Description
The inhibition assays were performed by incubating enzyme, 14C-labeled oleamide in reaction buffer at room temperature in the presence of three diffe...


J Med Chem 50: 3359-68 (2007)


Article DOI: 10.1021/jm061414r
BindingDB Entry DOI: 10.7270/Q2DR2SSH
More data for this
Ligand-Target Pair
Anandamide amidohydrolase


(Rattus norvegicus (rat))
BDBM50372374
PNG
(CHEMBL258820)
Show SMILES O=C(CCc1ccc(COc2ccccc2)cc1)c1ncc(o1)C#N
Show InChI InChI=1S/C20H16N2O3/c21-12-18-13-22-20(25-18)19(23)11-10-15-6-8-16(9-7-15)14-24-17-4-2-1-3-5-17/h1-9,13H,10-11,14H2
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0.5n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of rat recombinant FAAH expressed in Escherichia coli


J Med Chem 51: 937-47 (2008)


Article DOI: 10.1021/jm701210y
BindingDB Entry DOI: 10.7270/Q2QV3NCP
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM394371
PNG
(N-[3-[2-(difluoromethoxy)-5-vinyl- phenyl]-1-[2-(d...)
Show SMILES CN(C)C(=O)Cn1cc(NC(=O)c2cnn3cccnc23)c(n1)-c1cc(C=C)ccc1OC(F)F
Show InChI InChI=1S/C23H21F2N7O3/c1-4-14-6-7-18(35-23(24)25)15(10-14)20-17(12-31(29-20)13-19(33)30(2)3)28-22(34)16-11-27-32-9-5-8-26-21(16)32/h4-12,23H,1,13H2,2-3H3,(H,28,34)
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0.510n/an/an/an/an/an/an/an/a



Genentech, Inc.

US Patent


Assay Description
The activity of the isolated recombinant JAK1 and JAK2 kinase domain was measured by monitoring phosphorylation of a peptide derived from JAK3 (Val-A...


US Patent US10307426 (2019)

More data for this
Ligand-Target Pair
Fatty-acid amide hydrolase 1


(Homo sapiens (Human))
BDBM50372374
PNG
(CHEMBL258820)
Show SMILES O=C(CCc1ccc(COc2ccccc2)cc1)c1ncc(o1)C#N
Show InChI InChI=1S/C20H16N2O3/c21-12-18-13-22-20(25-18)19(23)11-10-15-6-8-16(9-7-15)14-24-17-4-2-1-3-5-17/h1-9,13H,10-11,14H2
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0.510n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human recombinant FAAH expressed COS7 cells


J Med Chem 51: 937-47 (2008)


Article DOI: 10.1021/jm701210y
BindingDB Entry DOI: 10.7270/Q2QV3NCP
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM394365
PNG
(N-[3-[5-(2,2-difluoroethyl)-2- (difluoromethoxy)ph...)
Show SMILES CN(C)C(=O)Cn1cc(NC(=O)c2cnn3cccnc23)c(n1)-c1cc(CC(F)F)ccc1OC(F)F
Show InChI InChI=1S/C23H21F4N7O3/c1-32(2)19(35)12-33-11-16(30-22(36)15-10-29-34-7-3-6-28-21(15)34)20(31-33)14-8-13(9-18(24)25)4-5-17(14)37-23(26)27/h3-8,10-11,18,23H,9,12H2,1-2H3,(H,30,36)
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0.520n/an/an/an/an/an/an/an/a



Genentech, Inc.

US Patent


Assay Description
The activity of the isolated recombinant JAK1 and JAK2 kinase domain was measured by monitoring phosphorylation of a peptide derived from JAK3 (Val-A...


US Patent US10307426 (2019)

More data for this
Ligand-Target Pair
Anandamide amidohydrolase


(Rattus norvegicus (rat))
BDBM50372392
PNG
(CHEMBL405880)
Show SMILES O=C(CCc1ccc(COc2ccccc2)cc1)c1ncc(o1)-c1cccc(n1)C#N
Show InChI InChI=1S/C25H19N3O3/c26-15-20-5-4-8-22(28-20)24-16-27-25(31-24)23(29)14-13-18-9-11-19(12-10-18)17-30-21-6-2-1-3-7-21/h1-12,16H,13-14,17H2
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0.560n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of rat recombinant FAAH expressed in Escherichia coli


J Med Chem 51: 937-47 (2008)


Article DOI: 10.1021/jm701210y
BindingDB Entry DOI: 10.7270/Q2QV3NCP
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM394368
PNG
(N-[3-[5-chloro-2- (difluoromethoxy)phenyl]-1-[2- (...)
Show SMILES CC(C(=O)N(C)C)n1cc(NC(=O)c2cnn3cccnc23)c(n1)-c1cc(Cl)ccc1OC(F)F
Show InChI InChI=1S/C22H20ClF2N7O3/c1-12(21(34)30(2)3)32-11-16(28-20(33)15-10-27-31-8-4-7-26-19(15)31)18(29-32)14-9-13(23)5-6-17(14)35-22(24)25/h4-12,22H,1-3H3,(H,28,33)
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0.580n/an/an/an/an/an/an/an/a



Genentech, Inc.

US Patent


Assay Description
The activity of the isolated recombinant JAK1 and JAK2 kinase domain was measured by monitoring phosphorylation of a peptide derived from JAK3 (Val-A...


US Patent US10307426 (2019)

More data for this
Ligand-Target Pair
Fatty-acid amide hydrolase 1


(Homo sapiens (Human))
BDBM23079
PNG
(3-[4-(benzyloxy)phenyl]-1-{pyrido[2,3-d][1,3]oxazo...)
Show SMILES O=C(CCc1ccc(OCc2ccccc2)cc1)c1nc2ncccc2o1
Show InChI InChI=1S/C22H18N2O3/c25-19(22-24-21-20(27-22)7-4-14-23-21)13-10-16-8-11-18(12-9-16)26-15-17-5-2-1-3-6-17/h1-9,11-12,14H,10,13,15H2
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0.600 -52.6n/an/an/an/an/an/a25



The Scripps Research Institute



Assay Description
The inhibition assays were performed by incubating enzyme, 14C-labeled oleamide in reaction buffer at room temperature in the presence of three diffe...


J Med Chem 50: 3359-68 (2007)


Article DOI: 10.1021/jm061414r
BindingDB Entry DOI: 10.7270/Q2DR2SSH
More data for this
Ligand-Target Pair
Fatty-acid amide hydrolase 1


(Homo sapiens (Human))
BDBM50204478
PNG
(1-(5-(4-methylpyridin-2-yl)oxazol-2-yl)-7-phenylhe...)
Show SMILES Cc1ccnc(c1)-c1cnc(o1)C(=O)CCCCCCc1ccccc1
Show InChI InChI=1S/C22H24N2O2/c1-17-13-14-23-19(15-17)21-16-24-22(26-21)20(25)12-8-3-2-5-9-18-10-6-4-7-11-18/h4,6-7,10-11,13-16H,2-3,5,8-9,12H2,1H3
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0.600n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of rat recombinant FAAH expressed in Escherichia coli by [14C]oleamide breakdown


J Med Chem 50: 1058-68 (2007)


Article DOI: 10.1021/jm0611509
BindingDB Entry DOI: 10.7270/Q26H4J6G
More data for this
Ligand-Target Pair
Anandamide amidohydrolase


(Rattus norvegicus (rat))
BDBM50372380
PNG
(CHEMBL271745)
Show SMILES COC(=O)c1ccc(cn1)-c1cnc(o1)C(=O)CCc1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C25H20N2O4/c1-30-25(29)21-13-12-20(15-26-21)23-16-27-24(31-23)22(28)14-9-17-7-10-19(11-8-17)18-5-3-2-4-6-18/h2-8,10-13,15-16H,9,14H2,1H3
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0.600n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of rat recombinant FAAH expressed in Escherichia coli


J Med Chem 51: 937-47 (2008)


Article DOI: 10.1021/jm701210y
BindingDB Entry DOI: 10.7270/Q2QV3NCP
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM394291
PNG
(N-[3-[2-(difluoromethoxy)-5-[rac- (1R,2R)-2-cyanoc...)
Show SMILES CN(C)C(=O)Cn1cc(NC(=O)c2cnn3cccnc23)c(n1)-c1cc(ccc1OC(F)F)[C@@H]1C[C@H]1C#N
Show InChI InChI=1S/C25H22F2N8O3/c1-33(2)21(36)13-34-12-19(31-24(37)18-11-30-35-7-3-6-29-23(18)35)22(32-34)17-8-14(16-9-15(16)10-28)4-5-20(17)38-25(26)27/h3-8,11-12,15-16,25H,9,13H2,1-2H3,(H,31,37)/t15-,16-/m0/s1
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0.610n/an/an/an/an/an/an/an/a



Genentech, Inc.

US Patent


Assay Description
The activity of the isolated recombinant JAK1 and JAK2 kinase domain was measured by monitoring phosphorylation of a peptide derived from JAK3 (Val-A...


US Patent US10307426 (2019)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM394374
PNG
(N-[3-[5-chloro-2- (difluoromethoxy)phenyl]-1-[2- (...)
Show SMILES CN(C)C(=O)Cn1cc(NC(=O)c2cnn3cccnc23)c(n1)-c1cc(Cl)ccc1OC(F)F
Show InChI InChI=1S/C21H18ClF2N7O3/c1-29(2)17(32)11-30-10-15(27-20(33)14-9-26-31-7-3-6-25-19(14)31)18(28-30)13-8-12(22)4-5-16(13)34-21(23)24/h3-10,21H,11H2,1-2H3,(H,27,33)
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0.650n/an/an/an/an/an/an/an/a



Genentech, Inc.

US Patent


Assay Description
The activity of the isolated recombinant JAK1 and JAK2 kinase domain was measured by monitoring phosphorylation of a peptide derived from JAK3 (Val-A...


US Patent US10307426 (2019)

More data for this
Ligand-Target Pair
Fatty-acid amide hydrolase 1


(Homo sapiens (Human))
BDBM50372399
PNG
(CHEMBL405604)
Show SMILES FC(F)(F)c1cnc(o1)C(=O)CCc1ccc(COc2ccccc2)cc1
Show InChI InChI=1S/C20H16F3NO3/c21-20(22,23)18-12-24-19(27-18)17(25)11-10-14-6-8-15(9-7-14)13-26-16-4-2-1-3-5-16/h1-9,12H,10-11,13H2
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0.670n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human recombinant FAAH expressed COS7 cells


J Med Chem 51: 937-47 (2008)


Article DOI: 10.1021/jm701210y
BindingDB Entry DOI: 10.7270/Q2QV3NCP
More data for this
Ligand-Target Pair
Anandamide amidohydrolase


(Rattus norvegicus (rat))
BDBM50372355
PNG
(CHEMBL272452)
Show SMILES FC(F)(F)c1cnc(o1)C(=O)CCc1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C19H14F3NO2/c20-19(21,22)17-12-23-18(25-17)16(24)11-8-13-6-9-15(10-7-13)14-4-2-1-3-5-14/h1-7,9-10,12H,8,11H2
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0.700n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of rat recombinant FAAH expressed in Escherichia coli


J Med Chem 51: 937-47 (2008)


Article DOI: 10.1021/jm701210y
BindingDB Entry DOI: 10.7270/Q2QV3NCP
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM394375
PNG
(N-[3-[2,5- bis(difluoromethoxy)phenyl]-1-[2- (dime...)
Show SMILES CN(C)C(=O)Cn1cc(NC(=O)c2cnn3cccnc23)c(n1)-c1cc(OC(F)F)ccc1OC(F)F
Show InChI InChI=1S/C22H19F4N7O4/c1-31(2)17(34)11-32-10-15(29-20(35)14-9-28-33-7-3-6-27-19(14)33)18(30-32)13-8-12(36-21(23)24)4-5-16(13)37-22(25)26/h3-10,21-22H,11H2,1-2H3,(H,29,35)
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0.720n/an/an/an/an/an/an/an/a



Genentech, Inc.

US Patent


Assay Description
The activity of the isolated recombinant JAK1 and JAK2 kinase domain was measured by monitoring phosphorylation of a peptide derived from JAK3 (Val-A...


US Patent US10307426 (2019)

More data for this
Ligand-Target Pair
Fatty Acid Amide Hydrolase


(Homo sapiens (Human))
BDBM23078
PNG
(3-(4-phenylphenyl)-1-[5-(pyridin-2-yl)-1,3-oxazol-...)
Show SMILES O=C(CCc1ccc(cc1)-c1ccccc1)c1ncc(o1)-c1ccccn1
Show InChI InChI=1S/C23H18N2O2/c26-21(23-25-16-22(27-23)20-8-4-5-15-24-20)14-11-17-9-12-19(13-10-17)18-6-2-1-3-7-18/h1-10,12-13,15-16H,11,14H2
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0.75 -52.1 0.700n/an/an/an/an/a25



The Scripps Research Institute



Assay Description
The inhibition assays were performed by incubating enzyme, 14C-labeled oleamide in reaction buffer at room temperature in the presence of three diffe...


J Med Chem 50: 3359-68 (2007)


Article DOI: 10.1021/jm061414r
BindingDB Entry DOI: 10.7270/Q2DR2SSH
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM394370
PNG
(N-[3-[2-(difluoromethoxy)-5-(1,2,3,4- tetrahydrois...)
Show SMILES CN(C)C(=O)Cn1cc(NC(=O)c2cnn3cccnc23)c(n1)-c1cc(Oc2ccc3CCNCc3c2)ccc1OC(F)F
Show InChI InChI=1S/C30H28F2N8O4/c1-38(2)26(41)17-39-16-24(36-29(42)23-15-35-40-11-3-9-34-28(23)40)27(37-39)22-13-21(6-7-25(22)44-30(31)32)43-20-5-4-18-8-10-33-14-19(18)12-20/h3-7,9,11-13,15-16,30,33H,8,10,14,17H2,1-2H3,(H,36,42)
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0.75n/an/an/an/an/an/an/an/a



Genentech, Inc.

US Patent


Assay Description
The activity of the isolated recombinant JAK1 and JAK2 kinase domain was measured by monitoring phosphorylation of a peptide derived from JAK3 (Val-A...


US Patent US10307426 (2019)

More data for this
Ligand-Target Pair
Anandamide amidohydrolase


(Rattus norvegicus (rat))
BDBM23078
PNG
(3-(4-phenylphenyl)-1-[5-(pyridin-2-yl)-1,3-oxazol-...)
Show SMILES O=C(CCc1ccc(cc1)-c1ccccc1)c1ncc(o1)-c1ccccn1
Show InChI InChI=1S/C23H18N2O2/c26-21(23-25-16-22(27-23)20-8-4-5-15-24-20)14-11-17-9-12-19(13-10-17)18-6-2-1-3-7-18/h1-10,12-13,15-16H,11,14H2
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0.75n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of rat recombinant FAAH expressed in Escherichia coli


J Med Chem 51: 937-47 (2008)


Article DOI: 10.1021/jm701210y
BindingDB Entry DOI: 10.7270/Q2QV3NCP
More data for this
Ligand-Target Pair
Anandamide amidohydrolase


(Rattus norvegicus (rat))
BDBM23078
PNG
(3-(4-phenylphenyl)-1-[5-(pyridin-2-yl)-1,3-oxazol-...)
Show SMILES O=C(CCc1ccc(cc1)-c1ccccc1)c1ncc(o1)-c1ccccn1
Show InChI InChI=1S/C23H18N2O2/c26-21(23-25-16-22(27-23)20-8-4-5-15-24-20)14-11-17-9-12-19(13-10-17)18-6-2-1-3-7-18/h1-10,12-13,15-16H,11,14H2
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0.75n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of rat recombinant FAAH expressed in Escherichia coli


J Med Chem 51: 937-47 (2008)


Article DOI: 10.1021/jm701210y
BindingDB Entry DOI: 10.7270/Q2QV3NCP
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM394310
PNG
(2-amino-N-[3-[5-chloro-2- (difluoromethoxy)phenyl]...)
Show SMILES CN(C)C(=O)Cn1cc(NC(=O)c2c(N)nn3cccnc23)c(n1)-c1cc(Cl)ccc1OC(F)F
Show InChI InChI=1S/C21H19ClF2N8O3/c1-30(2)15(33)10-31-9-13(17(28-31)12-8-11(22)4-5-14(12)35-21(23)24)27-20(34)16-18(25)29-32-7-3-6-26-19(16)32/h3-9,21H,10H2,1-2H3,(H2,25,29)(H,27,34)
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0.770n/an/an/an/an/an/an/an/a



Genentech, Inc.

US Patent


Assay Description
The activity of the isolated recombinant JAK1 and JAK2 kinase domain was measured by monitoring phosphorylation of a peptide derived from JAK3 (Val-A...


US Patent US10307426 (2019)

More data for this
Ligand-Target Pair
Fatty-acid amide hydrolase 1


(Homo sapiens (Human))
BDBM50204510
PNG
(1-(5-(4-methoxypyridin-2-yl)oxazol-2-yl)-7-phenylh...)
Show SMILES COc1ccnc(c1)-c1cnc(o1)C(=O)CCCCCCc1ccccc1
Show InChI InChI=1S/C22H24N2O3/c1-26-18-13-14-23-19(15-18)21-16-24-22(27-21)20(25)12-8-3-2-5-9-17-10-6-4-7-11-17/h4,6-7,10-11,13-16H,2-3,5,8-9,12H2,1H3
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0.800n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of rat recombinant FAAH expressed in Escherichia coli by [14C]oleamide breakdown


J Med Chem 50: 1058-68 (2007)


Article DOI: 10.1021/jm0611509
BindingDB Entry DOI: 10.7270/Q26H4J6G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM394372
PNG
(N-[3-[5-cyclopropyl-2- (difluoromethoxy)phenyl]-1-...)
Show SMILES CN(C)C(=O)Cn1cc(NC(=O)c2cnn3cccnc23)c(n1)-c1cc(ccc1OC(F)F)C1CC1
Show InChI InChI=1S/C24H23F2N7O3/c1-31(2)20(34)13-32-12-18(29-23(35)17-11-28-33-9-3-8-27-22(17)33)21(30-32)16-10-15(14-4-5-14)6-7-19(16)36-24(25)26/h3,6-12,14,24H,4-5,13H2,1-2H3,(H,29,35)
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0.800n/an/an/an/an/an/an/an/a



Genentech, Inc.

US Patent


Assay Description
The activity of the isolated recombinant JAK1 and JAK2 kinase domain was measured by monitoring phosphorylation of a peptide derived from JAK3 (Val-A...


US Patent US10307426 (2019)

More data for this
Ligand-Target Pair
Anandamide amidohydrolase


(Rattus norvegicus (rat))
BDBM50372399
PNG
(CHEMBL405604)
Show SMILES FC(F)(F)c1cnc(o1)C(=O)CCc1ccc(COc2ccccc2)cc1
Show InChI InChI=1S/C20H16F3NO3/c21-20(22,23)18-12-24-19(27-18)17(25)11-10-14-6-8-15(9-7-14)13-26-16-4-2-1-3-5-16/h1-9,12H,10-11,13H2
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0.800n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of rat recombinant FAAH expressed in Escherichia coli


J Med Chem 51: 937-47 (2008)


Article DOI: 10.1021/jm701210y
BindingDB Entry DOI: 10.7270/Q2QV3NCP
More data for this
Ligand-Target Pair
Fatty-acid amide hydrolase 1


(Homo sapiens (Human))
BDBM50204483
PNG
(7-phenyl-1-(5-(trifluoromethyl)oxazol-2-yl)heptan-...)
Show SMILES FC(F)(F)c1cnc(o1)C(=O)CCCCCCc1ccccc1
Show InChI InChI=1S/C17H18F3NO2/c18-17(19,20)15-12-21-16(23-15)14(22)11-7-2-1-4-8-13-9-5-3-6-10-13/h3,5-6,9-10,12H,1-2,4,7-8,11H2
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PubMed
0.800n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of rat recombinant FAAH expressed in Escherichia coli by [14C]oleamide breakdown


J Med Chem 50: 1058-68 (2007)


Article DOI: 10.1021/jm0611509
BindingDB Entry DOI: 10.7270/Q26H4J6G
More data for this
Ligand-Target Pair
Anandamide amidohydrolase


(Rattus norvegicus (rat))
BDBM50372372
PNG
(CHEMBL272038)
Show SMILES O=C(CCc1ccc(Oc2ccccc2)cc1)c1ncc(o1)C#N
Show InChI InChI=1S/C19H14N2O3/c20-12-17-13-21-19(24-17)18(22)11-8-14-6-9-16(10-7-14)23-15-4-2-1-3-5-15/h1-7,9-10,13H,8,11H2
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PubMed
0.800n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of rat recombinant FAAH expressed in Escherichia coli


J Med Chem 51: 937-47 (2008)


Article DOI: 10.1021/jm701210y
BindingDB Entry DOI: 10.7270/Q2QV3NCP
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM394368
PNG
(N-[3-[5-chloro-2- (difluoromethoxy)phenyl]-1-[2- (...)
Show SMILES CC(C(=O)N(C)C)n1cc(NC(=O)c2cnn3cccnc23)c(n1)-c1cc(Cl)ccc1OC(F)F
Show InChI InChI=1S/C22H20ClF2N7O3/c1-12(21(34)30(2)3)32-11-16(28-20(33)15-10-27-31-8-4-7-26-19(15)31)18(29-32)14-9-13(23)5-6-17(14)35-22(24)25/h4-12,22H,1-3H3,(H,28,33)
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US Patent
0.830n/an/an/an/an/an/an/an/a



Genentech, Inc.

US Patent


Assay Description
The activity of the isolated recombinant JAK1 and JAK2 kinase domain was measured by monitoring phosphorylation of a peptide derived from JAK3 (Val-A...


US Patent US10307426 (2019)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM394366
PNG
(N-[3-[2-(difluoromethoxy)-5-[4- (dimethylcarbamoyl...)
Show SMILES CN(C)C(=O)Cn1cc(NC(=O)c2cnn3cccnc23)c(n1)-c1cc(Oc2ccc(cc2)C(=O)N(C)C)ccc1OC(F)F
Show InChI InChI=1S/C30H28F2N8O5/c1-37(2)25(41)17-39-16-23(35-28(42)22-15-34-40-13-5-12-33-27(22)40)26(36-39)21-14-20(10-11-24(21)45-30(31)32)44-19-8-6-18(7-9-19)29(43)38(3)4/h5-16,30H,17H2,1-4H3,(H,35,42)
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0.830n/an/an/an/an/an/an/an/a



Genentech, Inc.

US Patent


Assay Description
The activity of the isolated recombinant JAK1 and JAK2 kinase domain was measured by monitoring phosphorylation of a peptide derived from JAK3 (Val-A...


US Patent US10307426 (2019)

More data for this
Ligand-Target Pair
Fatty-acid amide hydrolase 1


(Homo sapiens (Human))
BDBM50372372
PNG
(CHEMBL272038)
Show SMILES O=C(CCc1ccc(Oc2ccccc2)cc1)c1ncc(o1)C#N
Show InChI InChI=1S/C19H14N2O3/c20-12-17-13-21-19(24-17)18(22)11-8-14-6-9-16(10-7-14)23-15-4-2-1-3-5-15/h1-7,9-10,13H,8,11H2
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PubMed
0.850n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human recombinant FAAH expressed COS7 cells


J Med Chem 51: 937-47 (2008)


Article DOI: 10.1021/jm701210y
BindingDB Entry DOI: 10.7270/Q2QV3NCP
More data for this
Ligand-Target Pair
Fatty Acid Amide Hydrolase


(Homo sapiens (Human))
BDBM23061
PNG
(7-(3-chlorophenyl)-1-[5-(pyridin-2-yl)-1,3-oxazol-...)
Show SMILES Clc1cccc(CCCCCCC(=O)c2ncc(o2)-c2ccccn2)c1
Show InChI InChI=1S/C21H21ClN2O2/c22-17-10-7-9-16(14-17)8-3-1-2-4-12-19(25)21-24-15-20(26-21)18-11-5-6-13-23-18/h5-7,9-11,13-15H,1-4,8,12H2
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PubMed
0.900 -51.6 2n/an/an/an/an/a25



The Scripps Research Institute



Assay Description
The inhibition assays were performed by incubating enzyme, 14C-labeled oleamide in reaction buffer at room temperature in the presence of three diffe...


J Med Chem 50: 3359-68 (2007)


Article DOI: 10.1021/jm061414r
BindingDB Entry DOI: 10.7270/Q2DR2SSH
More data for this
Ligand-Target Pair
Fatty Acid Amide Hydrolase


(Homo sapiens (Human))
BDBM23063
PNG
(7-(2,3-dichlorophenyl)-1-[5-(pyridin-2-yl)-1,3-oxa...)
Show SMILES Clc1cccc(CCCCCCC(=O)c2ncc(o2)-c2ccccn2)c1Cl
Show InChI InChI=1S/C21H20Cl2N2O2/c22-16-10-7-9-15(20(16)23)8-3-1-2-4-12-18(26)21-25-14-19(27-21)17-11-5-6-13-24-17/h5-7,9-11,13-14H,1-4,8,12H2
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PubMed
0.900 -51.6 7n/an/an/an/an/a25



The Scripps Research Institute



Assay Description
The inhibition assays were performed by incubating enzyme, 14C-labeled oleamide in reaction buffer at room temperature in the presence of three diffe...


J Med Chem 50: 3359-68 (2007)


Article DOI: 10.1021/jm061414r
BindingDB Entry DOI: 10.7270/Q2DR2SSH
More data for this
Ligand-Target Pair
Fatty-acid amide hydrolase 1


(Homo sapiens (Human))
BDBM50204490
PNG
(CHEMBL220784 | methyl 2-(7-phenylheptanoyl)oxazole...)
Show SMILES COC(=O)c1cnc(o1)C(=O)CCCCCCc1ccccc1
Show InChI InChI=1S/C18H21NO4/c1-22-18(21)16-13-19-17(23-16)15(20)12-8-3-2-5-9-14-10-6-4-7-11-14/h4,6-7,10-11,13H,2-3,5,8-9,12H2,1H3
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Article
PubMed
0.900n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of rat recombinant FAAH expressed in Escherichia coli by [14C]oleamide breakdown


J Med Chem 50: 1058-68 (2007)


Article DOI: 10.1021/jm0611509
BindingDB Entry DOI: 10.7270/Q26H4J6G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM394367
PNG
(N-[3-[2-(difluoromethoxy)-5-(2- fluoroethyl)phenyl...)
Show SMILES CN(C)C(=O)Cn1cc(NC(=O)c2cnn3cccnc23)c(n1)-c1cc(CCF)ccc1OC(F)F
Show InChI InChI=1S/C23H22F3N7O3/c1-31(2)19(34)13-32-12-17(29-22(35)16-11-28-33-9-3-8-27-21(16)33)20(30-32)15-10-14(6-7-24)4-5-18(15)36-23(25)26/h3-5,8-12,23H,6-7,13H2,1-2H3,(H,29,35)
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0.970n/an/an/an/an/an/an/an/a



Genentech, Inc.

US Patent


Assay Description
The activity of the isolated recombinant JAK1 and JAK2 kinase domain was measured by monitoring phosphorylation of a peptide derived from JAK3 (Val-A...


US Patent US10307426 (2019)

More data for this
Ligand-Target Pair
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