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Compile Data Set for Download or QSAR

Found 727 hits with Last Name = 'fieldhouse' and Initial = 'c'   
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
Prostaglandin E2 receptor EP1 subtype (EP1)


(Homo sapiens (Human))
BDBM50419411
PNG
(CHEMBL1915012)
Show SMILES CC(C)c1cc2cc(Cl)cc(Cn3nc(cc3C)C(O)=O)c2o1
Show InChI InChI=1S/C17H17ClN2O3/c1-9(2)15-7-11-5-13(18)6-12(16(11)23-15)8-20-10(3)4-14(19-20)17(21)22/h4-7,9H,8H2,1-3H3,(H,21,22)
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0.398n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant EP1 receptor expressed in CHO-K1 cells assessed as inhibition of PGE2-mediated intracellular calcium mobiliz...


Bioorg Med Chem Lett 21: 4343-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.047
BindingDB Entry DOI: 10.7270/Q2RN394N
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor


(Homo sapiens (Human))
BDBM50419411
PNG
(CHEMBL1915012)
Show SMILES CC(C)c1cc2cc(Cl)cc(Cn3nc(cc3C)C(O)=O)c2o1
Show InChI InChI=1S/C17H17ClN2O3/c1-9(2)15-7-11-5-13(18)6-12(16(11)23-15)8-20-10(3)4-14(19-20)17(21)22/h4-7,9H,8H2,1-3H3,(H,21,22)
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1.00E+3n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant EP3 receptor expressed in CHO-K1 cells assessed as inhibition of PGE2-mediated intracellular calcium mobiliz...


Bioorg Med Chem Lett 21: 4343-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.047
BindingDB Entry DOI: 10.7270/Q2RN394N
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM256877
PNG
(US9493432, 1)
Show SMILES COc1cccc(OC)c1C(=O)N[C@H]1CCC[C@H]1Nc1cnc2ccccc2n1
Show InChI InChI=1S/C22H24N4O3/c1-28-18-11-6-12-19(29-2)21(18)22(27)26-17-10-5-9-16(17)25-20-13-23-14-7-3-4-8-15(14)24-20/h3-4,6-8,11-13,16-17H,5,9-10H2,1-2H3,(H,24,25)(H,26,27)/t16-,17+/m1/s1
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n/an/a 0.840n/an/an/an/an/a37



Takeda Pharmaceuticals Company Limited

US Patent


Assay Description
Orexin antagonist activity was determined by measuring changes in intracellular calcium levels using a Ca2+ sensitive fluorescent dye. The changes in...


US Patent US9493432 (2016)


BindingDB Entry DOI: 10.7270/Q2FQ9VJT
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM256953
PNG
(US9493432, 79)
Show SMILES CN([C@H]1CCC[C@@H]1Nc1nc2ccc(F)cc2s1)C(=O)c1ccccc1-n1cccn1
Show InChI InChI=1S/C23H22FN5OS/c1-28(22(30)16-6-2-3-8-19(16)29-13-5-12-25-29)20-9-4-7-17(20)26-23-27-18-11-10-15(24)14-21(18)31-23/h2-3,5-6,8,10-14,17,20H,4,7,9H2,1H3,(H,26,27)/t17-,20-/m0/s1
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n/an/a 1n/an/an/an/an/a37



Takeda Pharmaceuticals Company Limited

US Patent


Assay Description
Orexin antagonist activity was determined by measuring changes in intracellular calcium levels using a Ca2+ sensitive fluorescent dye. The changes in...


US Patent US9493432 (2016)


BindingDB Entry DOI: 10.7270/Q2FQ9VJT
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM256957
PNG
(US9493432, 83)
Show SMILES CN([C@H]1CCC[C@@H]1Nc1nc2ccc(F)cc2s1)C(=O)c1ccccc1-c1nc(C)no1
Show InChI InChI=1S/C23H22FN5O2S/c1-13-25-21(31-28-13)15-6-3-4-7-16(15)22(30)29(2)19-9-5-8-17(19)26-23-27-18-11-10-14(24)12-20(18)32-23/h3-4,6-7,10-12,17,19H,5,8-9H2,1-2H3,(H,26,27)/t17-,19-/m0/s1
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n/an/a 1n/an/an/an/an/a37



Takeda Pharmaceuticals Company Limited

US Patent


Assay Description
Orexin antagonist activity was determined by measuring changes in intracellular calcium levels using a Ca2+ sensitive fluorescent dye. The changes in...


US Patent US9493432 (2016)


BindingDB Entry DOI: 10.7270/Q2FQ9VJT
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM256955
PNG
(US9493432, 81)
Show SMILES CN([C@H]1CCC[C@@H]1Nc1nc2ccc(F)cc2s1)C(=O)c1cc(F)ccc1-n1nccn1
Show InChI InChI=1S/C22H20F2N6OS/c1-29(21(31)15-11-13(23)6-8-18(15)30-25-9-10-26-30)19-4-2-3-16(19)27-22-28-17-7-5-14(24)12-20(17)32-22/h5-12,16,19H,2-4H2,1H3,(H,27,28)/t16-,19-/m0/s1
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n/an/a 1n/an/an/an/an/a37



Takeda Pharmaceuticals Company Limited

US Patent


Assay Description
Orexin antagonist activity was determined by measuring changes in intracellular calcium levels using a Ca2+ sensitive fluorescent dye. The changes in...


US Patent US9493432 (2016)


BindingDB Entry DOI: 10.7270/Q2FQ9VJT
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM256954
PNG
(US9493432, 80)
Show SMILES CN([C@H]1CCC[C@@H]1Nc1nc2ccc(F)cc2s1)C(=O)c1ccccc1-n1nccn1
Show InChI InChI=1S/C22H21FN6OS/c1-28(21(30)15-5-2-3-7-18(15)29-24-11-12-25-29)19-8-4-6-16(19)26-22-27-17-10-9-14(23)13-20(17)31-22/h2-3,5,7,9-13,16,19H,4,6,8H2,1H3,(H,26,27)/t16-,19-/m0/s1
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n/an/a 1n/an/an/an/an/a37



Takeda Pharmaceuticals Company Limited

US Patent


Assay Description
Orexin antagonist activity was determined by measuring changes in intracellular calcium levels using a Ca2+ sensitive fluorescent dye. The changes in...


US Patent US9493432 (2016)


BindingDB Entry DOI: 10.7270/Q2FQ9VJT
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP1 subtype (EP1)


(Homo sapiens (Human))
BDBM50419410
PNG
(CHEMBL1915252)
Show SMILES Cc1cc(nn1Cc1cc(Cl)cc2cc(oc12)-c1ccccc1)C(O)=O
Show InChI InChI=1S/C20H15ClN2O3/c1-12-7-17(20(24)25)22-23(12)11-15-9-16(21)8-14-10-18(26-19(14)15)13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H,24,25)
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n/an/a 2n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of [3H]GW875240X from human prostanoid EP1 receptor expressed in CHO-K1 cells after 45 mins by topcount liquid scintillation counting


Bioorg Med Chem Lett 21: 4343-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.047
BindingDB Entry DOI: 10.7270/Q2RN394N
More data for this
Ligand-Target Pair
D-amino-acid oxidase


(Homo sapiens (Human))
BDBM210775
PNG
(US9290456, 4)
Show SMILES Oc1cc(SCc2ccc(Cl)cc2)n[nH]c1=O
Show InChI InChI=1S/C11H9ClN2O2S/c12-8-3-1-7(2-4-8)6-17-10-5-9(15)11(16)14-13-10/h1-5H,6H2,(H,13,15)(H,14,16)
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n/an/a 3.70n/an/an/an/a7.425



Takeda Pharmaceutical Company Limited

US Patent


Assay Description
Human DAAO enzyme was supplied by the Takeda Pharmaceutical Company (Osaka) and each batch was tested and used at concentrations giving comparable le...


US Patent US9290456 (2016)


BindingDB Entry DOI: 10.7270/Q2RF5SW0
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP1 subtype (EP1)


(Homo sapiens (Human))
BDBM50419415
PNG
(CHEMBL1915015)
Show SMILES Cc1cc(nn1Cc1cc(Cl)cc2cc(oc12)C1CCCCC1)C(O)=O
Show InChI InChI=1S/C20H21ClN2O3/c1-12-7-17(20(24)25)22-23(12)11-15-9-16(21)8-14-10-18(26-19(14)15)13-5-3-2-4-6-13/h7-10,13H,2-6,11H2,1H3,(H,24,25)
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n/an/a 3.98n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of [3H]GW875240X from human prostanoid EP1 receptor expressed in CHO-K1 cells after 45 mins by topcount liquid scintillation counting


Bioorg Med Chem Lett 21: 4343-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.047
BindingDB Entry DOI: 10.7270/Q2RN394N
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM256879
PNG
(US9493432, 3)
Show SMILES COc1cccc(OC)c1C(=O)N[C@H]1CCC[C@@H]1Nc1nc2ccc(F)cc2s1
Show InChI InChI=1S/C21H22FN3O3S/c1-27-16-7-4-8-17(28-2)19(16)20(26)23-13-5-3-6-14(13)24-21-25-15-10-9-12(22)11-18(15)29-21/h4,7-11,13-14H,3,5-6H2,1-2H3,(H,23,26)(H,24,25)/t13-,14-/m0/s1
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n/an/a 4.20n/an/an/an/an/a37



Takeda Pharmaceuticals Company Limited

US Patent


Assay Description
Orexin antagonist activity was determined by measuring changes in intracellular calcium levels using a Ca2+ sensitive fluorescent dye. The changes in...


US Patent US9493432 (2016)


BindingDB Entry DOI: 10.7270/Q2FQ9VJT
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM256910
PNG
(US9493432, 34)
Show SMILES COc1cccc(OC)c1C(=O)N(C)[C@H]1CCC[C@@H]1Nc1nc2ccc(F)cc2s1
Show InChI InChI=1S/C22H24FN3O3S/c1-26(21(27)20-17(28-2)8-5-9-18(20)29-3)16-7-4-6-14(16)24-22-25-15-11-10-13(23)12-19(15)30-22/h5,8-12,14,16H,4,6-7H2,1-3H3,(H,24,25)/t14-,16-/m0/s1
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n/an/a 4.70n/an/an/an/an/a37



Takeda Pharmaceuticals Company Limited

US Patent


Assay Description
Orexin antagonist activity was determined by measuring changes in intracellular calcium levels using a Ca2+ sensitive fluorescent dye. The changes in...


US Patent US9493432 (2016)


BindingDB Entry DOI: 10.7270/Q2FQ9VJT
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM185336
PNG
(US9156829, 158)
Show SMILES CCc1nc(cnc1N[C@H]1CCC[C@@H]1NC(=O)c1cc(F)ccc1-c1ncccn1)C(F)(F)F
Show InChI InChI=1S/C23H22F4N6O/c1-2-16-21(30-12-19(31-16)23(25,26)27)32-17-5-3-6-18(17)33-22(34)15-11-13(24)7-8-14(15)20-28-9-4-10-29-20/h4,7-12,17-18H,2-3,5-6H2,1H3,(H,30,32)(H,33,34)/t17-,18-/m0/s1
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n/an/a 5n/an/an/an/an/a37



TAKEDA PHARMACEUTICAL COMPANY LIMITED

US Patent


Assay Description
Orexin antagonist activity was determined by measuring changes in intracellular calcium levels using a Ca.sup.2+ sensitive fluorescent dye. The chang...


US Patent US9156829 (2015)


BindingDB Entry DOI: 10.7270/Q2X9293X
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM256949
PNG
(US9493432, 75)
Show SMILES Fc1ccc2nc(N[C@H]3CCC[C@@H]3NC(=O)c3ccccc3-n3nccn3)sc2c1
Show InChI InChI=1S/C21H19FN6OS/c22-13-8-9-17-19(12-13)30-21(27-17)26-16-6-3-5-15(16)25-20(29)14-4-1-2-7-18(14)28-23-10-11-24-28/h1-2,4,7-12,15-16H,3,5-6H2,(H,25,29)(H,26,27)/t15-,16-/m0/s1
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n/an/a 5n/an/an/an/an/a37



Takeda Pharmaceuticals Company Limited

US Patent


Assay Description
Orexin antagonist activity was determined by measuring changes in intracellular calcium levels using a Ca2+ sensitive fluorescent dye. The changes in...


US Patent US9493432 (2016)


BindingDB Entry DOI: 10.7270/Q2FQ9VJT
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP1 subtype (EP1)


(Homo sapiens (Human))
BDBM50419417
PNG
(CHEMBL1915254)
Show SMILES Cc1cc(nn1Cc1cc(Cl)cc2cc(oc12)-c1ccccc1)C(N)=O
Show InChI InChI=1S/C20H16ClN3O2/c1-12-7-17(20(22)25)23-24(12)11-15-9-16(21)8-14-10-18(26-19(14)15)13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H2,22,25)
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n/an/a 5.01n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of [3H]GW875240X from human prostanoid EP1 receptor expressed in CHO-K1 cells after 45 mins by topcount liquid scintillation counting


Bioorg Med Chem Lett 21: 4343-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.047
BindingDB Entry DOI: 10.7270/Q2RN394N
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP1 subtype (EP1)


(Homo sapiens (Human))
BDBM50419403
PNG
(CHEMBL1914467)
Show SMILES Cc1cc(nn1Cc1cc(Cl)cc2cc(oc12)-c1ccccc1)C(=O)NC1CC1
Show InChI InChI=1S/C23H20ClN3O2/c1-14-9-20(23(28)25-19-7-8-19)26-27(14)13-17-11-18(24)10-16-12-21(29-22(16)17)15-5-3-2-4-6-15/h2-6,9-12,19H,7-8,13H2,1H3,(H,25,28)
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n/an/a 5.01n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of [3H]GW875240X from human prostanoid EP1 receptor expressed in CHO-K1 cells after 45 mins by topcount liquid scintillation counting


Bioorg Med Chem Lett 21: 4343-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.047
BindingDB Entry DOI: 10.7270/Q2RN394N
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP1 subtype (EP1)


(Homo sapiens (Human))
BDBM50419411
PNG
(CHEMBL1915012)
Show SMILES CC(C)c1cc2cc(Cl)cc(Cn3nc(cc3C)C(O)=O)c2o1
Show InChI InChI=1S/C17H17ClN2O3/c1-9(2)15-7-11-5-13(18)6-12(16(11)23-15)8-20-10(3)4-14(19-20)17(21)22/h4-7,9H,8H2,1-3H3,(H,21,22)
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n/an/a 5.01n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of [3H]PGE2 from human prostanoid EP1 receptor expressed in CHO-K1 cells after 30 mins by topcount liquid scintillation counting


Bioorg Med Chem Lett 21: 4343-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.047
BindingDB Entry DOI: 10.7270/Q2RN394N
More data for this
Ligand-Target Pair
D-amino-acid oxidase


(Homo sapiens (Human))
BDBM210789
PNG
(US9290456, 24)
Show SMILES Cc1cc(CCc2cc(O)c(=O)[nH]n2)ccc1F
Show InChI InChI=1S/C13H13FN2O2/c1-8-6-9(3-5-11(8)14)2-4-10-7-12(17)13(18)16-15-10/h3,5-7H,2,4H2,1H3,(H,15,17)(H,16,18)
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n/an/a 6n/an/an/an/a7.425



Takeda Pharmaceutical Company Limited

US Patent


Assay Description
Human DAAO enzyme was supplied by the Takeda Pharmaceutical Company (Osaka) and each batch was tested and used at concentrations giving comparable le...


US Patent US9290456 (2016)


BindingDB Entry DOI: 10.7270/Q2RF5SW0
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM185275
PNG
(US9156829, 91)
Show SMILES C[C@@]1(CCC[C@@H]1NC(=O)c1ccccc1-c1ncccn1)Nc1cnc(cn1)C(F)(F)F
Show InChI InChI=1S/C22H21F3N6O/c1-21(31-18-13-28-17(12-29-18)22(23,24)25)9-4-8-16(21)30-20(32)15-7-3-2-6-14(15)19-26-10-5-11-27-19/h2-3,5-7,10-13,16H,4,8-9H2,1H3,(H,29,31)(H,30,32)/t16-,21-/m0/s1
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n/an/a 6n/an/an/an/an/a37



TAKEDA PHARMACEUTICAL COMPANY LIMITED

US Patent


Assay Description
Orexin antagonist activity was determined by measuring changes in intracellular calcium levels using a Ca.sup.2+ sensitive fluorescent dye. The chang...


US Patent US9156829 (2015)


BindingDB Entry DOI: 10.7270/Q2X9293X
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP1 subtype (EP1)


(Homo sapiens (Human))
BDBM50419419
PNG
(CHEMBL1915262)
Show SMILES Cc1cc(nn1Cc1cc(Cl)cc2cc(oc12)-c1ccccc1)C(=O)NC[C@H]1CCCO1
Show InChI InChI=1S/C25H24ClN3O3/c1-16-10-22(25(30)27-14-21-8-5-9-31-21)28-29(16)15-19-12-20(26)11-18-13-23(32-24(18)19)17-6-3-2-4-7-17/h2-4,6-7,10-13,21H,5,8-9,14-15H2,1H3,(H,27,30)/t21-/m1/s1
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n/an/a 6.31n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of [3H]GW875240X from human prostanoid EP1 receptor expressed in CHO-K1 cells after 45 mins by topcount liquid scintillation counting


Bioorg Med Chem Lett 21: 4343-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.047
BindingDB Entry DOI: 10.7270/Q2RN394N
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM256911
PNG
(US9493432, 35)
Show SMILES Fc1ccc2nc(N[C@H]3CCC[C@@H]3NC(=O)c3ccccc3-n3cccn3)sc2c1
Show InChI InChI=1S/C22H20FN5OS/c23-14-9-10-18-20(13-14)30-22(27-18)26-17-7-3-6-16(17)25-21(29)15-5-1-2-8-19(15)28-12-4-11-24-28/h1-2,4-5,8-13,16-17H,3,6-7H2,(H,25,29)(H,26,27)/t16-,17-/m0/s1
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n/an/a 6.70n/an/an/an/an/a37



Takeda Pharmaceuticals Company Limited

US Patent


Assay Description
Orexin antagonist activity was determined by measuring changes in intracellular calcium levels using a Ca2+ sensitive fluorescent dye. The changes in...


US Patent US9493432 (2016)


BindingDB Entry DOI: 10.7270/Q2FQ9VJT
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM185325
PNG
(US9156829, 146)
Show SMILES CC1(CCCC1NC(=O)c1ncccc1-c1ncccn1)Nc1ncc(cc1F)C(F)(F)F
Show InChI InChI=1S/C22H20F4N6O/c1-21(32-19-15(23)11-13(12-30-19)22(24,25)26)7-2-6-16(21)31-20(33)17-14(5-3-8-27-17)18-28-9-4-10-29-18/h3-5,8-12,16H,2,6-7H2,1H3,(H,30,32)(H,31,33)
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n/an/a 7n/an/an/an/an/a37



TAKEDA PHARMACEUTICAL COMPANY LIMITED

US Patent


Assay Description
Orexin antagonist activity was determined by measuring changes in intracellular calcium levels using a Ca.sup.2+ sensitive fluorescent dye. The chang...


US Patent US9156829 (2015)


BindingDB Entry DOI: 10.7270/Q2X9293X
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM256979
PNG
(US9493432, 107)
Show SMILES CC1(CCCC1NC(=O)c1ccccc1-n1nccn1)Nc1nc2ccc(F)cc2s1
Show InChI InChI=1S/C22H21FN6OS/c1-22(28-21-26-16-9-8-14(23)13-18(16)31-21)10-4-7-19(22)27-20(30)15-5-2-3-6-17(15)29-24-11-12-25-29/h2-3,5-6,8-9,11-13,19H,4,7,10H2,1H3,(H,26,28)(H,27,30)
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n/an/a 7n/an/an/an/an/a37



Takeda Pharmaceuticals Company Limited

US Patent


Assay Description
Orexin antagonist activity was determined by measuring changes in intracellular calcium levels using a Ca2+ sensitive fluorescent dye. The changes in...


US Patent US9493432 (2016)


BindingDB Entry DOI: 10.7270/Q2FQ9VJT
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM185265
PNG
(US9156829, 81)
Show SMILES C[C@@]1(CCC[C@@H]1NC(=O)c1ccccc1-n1nccn1)Nc1cnc(cn1)C(F)(F)F
Show InChI InChI=1S/C20H20F3N7O/c1-19(29-17-12-24-16(11-25-17)20(21,22)23)8-4-7-15(19)28-18(31)13-5-2-3-6-14(13)30-26-9-10-27-30/h2-3,5-6,9-12,15H,4,7-8H2,1H3,(H,25,29)(H,28,31)/t15-,19-/m0/s1
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n/an/a 7n/an/an/an/an/a37



TAKEDA PHARMACEUTICAL COMPANY LIMITED

US Patent


Assay Description
Orexin antagonist activity was determined by measuring changes in intracellular calcium levels using a Ca.sup.2+ sensitive fluorescent dye. The chang...


US Patent US9156829 (2015)


BindingDB Entry DOI: 10.7270/Q2X9293X
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP1 subtype (EP1)


(Homo sapiens (Human))
BDBM50419408
PNG
(CHEMBL1915261)
Show SMILES Cc1cc(nn1Cc1cc(Cl)cc2cc(oc12)-c1ccccc1)C(=O)N[C@H]1CC[C@H](O)CC1
Show InChI InChI=1S/C26H26ClN3O3/c1-16-11-23(26(32)28-21-7-9-22(31)10-8-21)29-30(16)15-19-13-20(27)12-18-14-24(33-25(18)19)17-5-3-2-4-6-17/h2-6,11-14,21-22,31H,7-10,15H2,1H3,(H,28,32)/t21-,22-
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n/an/a 7.94n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of [3H]GW875240X from human prostanoid EP1 receptor expressed in CHO-K1 cells after 45 mins by topcount liquid scintillation counting


Bioorg Med Chem Lett 21: 4343-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.047
BindingDB Entry DOI: 10.7270/Q2RN394N
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM185276
PNG
(US9156829, 92)
Show SMILES C[C@@]1(CCC[C@@H]1NC(=O)c1cc(Cl)ccc1-n1nccn1)Nc1cnc(cn1)C(F)(F)F
Show InChI InChI=1S/C20H19ClF3N7O/c1-19(30-17-11-25-16(10-26-17)20(22,23)24)6-2-3-15(19)29-18(32)13-9-12(21)4-5-14(13)31-27-7-8-28-31/h4-5,7-11,15H,2-3,6H2,1H3,(H,26,30)(H,29,32)/t15-,19-/m0/s1
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n/an/a 8n/an/an/an/an/a37



TAKEDA PHARMACEUTICAL COMPANY LIMITED

US Patent


Assay Description
Orexin antagonist activity was determined by measuring changes in intracellular calcium levels using a Ca.sup.2+ sensitive fluorescent dye. The chang...


US Patent US9156829 (2015)


BindingDB Entry DOI: 10.7270/Q2X9293X
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM185287
PNG
(US9156829, 103)
Show SMILES CC1(CCCC1NC(=O)c1ncccc1-n1nccn1)Nc1ncc(cc1F)C(F)(F)F
Show InChI InChI=1S/C20H19F4N7O/c1-19(30-17-13(21)10-12(11-26-17)20(22,23)24)6-2-5-15(19)29-18(32)16-14(4-3-7-25-16)31-27-8-9-28-31/h3-4,7-11,15H,2,5-6H2,1H3,(H,26,30)(H,29,32)
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n/an/a 8n/an/an/an/an/a37



TAKEDA PHARMACEUTICAL COMPANY LIMITED

US Patent


Assay Description
Orexin antagonist activity was determined by measuring changes in intracellular calcium levels using a Ca.sup.2+ sensitive fluorescent dye. The chang...


US Patent US9156829 (2015)


BindingDB Entry DOI: 10.7270/Q2X9293X
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM185271
PNG
(US9156829, 87)
Show SMILES C[C@@]1(CCC[C@@H]1NC(=O)c1c(Cl)cccc1-n1nccn1)Nc1cnc(cn1)C(F)(F)F
Show InChI InChI=1S/C20H19ClF3N7O/c1-19(30-16-11-25-15(10-26-16)20(22,23)24)7-3-6-14(19)29-18(32)17-12(21)4-2-5-13(17)31-27-8-9-28-31/h2,4-5,8-11,14H,3,6-7H2,1H3,(H,26,30)(H,29,32)/t14-,19-/m0/s1
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n/an/a 8n/an/an/an/an/a37



TAKEDA PHARMACEUTICAL COMPANY LIMITED

US Patent


Assay Description
Orexin antagonist activity was determined by measuring changes in intracellular calcium levels using a Ca.sup.2+ sensitive fluorescent dye. The chang...


US Patent US9156829 (2015)


BindingDB Entry DOI: 10.7270/Q2X9293X
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM185332
PNG
(US9156829, 154 | US9156829, 155)
Show SMILES CC1(CCCC1NC(=O)c1ncccc1-n1nccn1)Nc1ccc(cn1)C(F)(F)F
Show InChI InChI=1S/C20H20F3N7O/c1-19(29-16-7-6-13(12-25-16)20(21,22)23)8-2-5-15(19)28-18(31)17-14(4-3-9-24-17)30-26-10-11-27-30/h3-4,6-7,9-12,15H,2,5,8H2,1H3,(H,25,29)(H,28,31)
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n/an/a 8n/an/an/an/an/a37



TAKEDA PHARMACEUTICAL COMPANY LIMITED

US Patent


Assay Description
Orexin antagonist activity was determined by measuring changes in intracellular calcium levels using a Ca.sup.2+ sensitive fluorescent dye. The chang...


US Patent US9156829 (2015)


BindingDB Entry DOI: 10.7270/Q2X9293X
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM256912
PNG
(US9493432, 36)
Show SMILES Fc1ccc(c(c1)C(=O)N[C@H]1CCC[C@@H]1Nc1nc2ccc(F)cc2s1)-n1nccn1
Show InChI InChI=1S/C21H18F2N6OS/c22-12-5-7-18(29-24-8-9-25-29)14(10-12)20(30)26-15-2-1-3-16(15)27-21-28-17-6-4-13(23)11-19(17)31-21/h4-11,15-16H,1-3H2,(H,26,30)(H,27,28)/t15-,16-/m0/s1
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n/an/a 8.30n/an/an/an/an/a37



Takeda Pharmaceuticals Company Limited

US Patent


Assay Description
Orexin antagonist activity was determined by measuring changes in intracellular calcium levels using a Ca2+ sensitive fluorescent dye. The changes in...


US Patent US9493432 (2016)


BindingDB Entry DOI: 10.7270/Q2FQ9VJT
More data for this
Ligand-Target Pair
D-amino-acid oxidase


(Homo sapiens (Human))
BDBM210785
PNG
(US9290456, 20)
Show SMILES Oc1cc(CCc2cccc(Cl)c2)n[nH]c1=O
Show InChI InChI=1S/C12H11ClN2O2/c13-9-3-1-2-8(6-9)4-5-10-7-11(16)12(17)15-14-10/h1-3,6-7H,4-5H2,(H,14,16)(H,15,17)
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n/an/a 8.40n/an/an/an/a7.425



Takeda Pharmaceutical Company Limited

US Patent


Assay Description
Human DAAO enzyme was supplied by the Takeda Pharmaceutical Company (Osaka) and each batch was tested and used at concentrations giving comparable le...


US Patent US9290456 (2016)


BindingDB Entry DOI: 10.7270/Q2RF5SW0
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM347773
PNG
(US9790220, Example 6)
Show SMILES Fc1ccc2nc(N[C@H]3CCC[C@@H]3NC(=O)c3ncccc3-n3nccn3)sc2c1
Show InChI InChI=1S/C20H18FN7OS/c21-12-6-7-15-17(11-12)30-20(27-15)26-14-4-1-3-13(14)25-19(29)18-16(5-2-8-22-18)28-23-9-10-24-28/h2,5-11,13-14H,1,3-4H2,(H,25,29)(H,26,27)/t13-,14-/m0/s1
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n/an/a 8.60n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

US Patent


Assay Description
Orexin antagonist activity was determined by measuring changes in intracellular calcium levels using a Ca2+ sensitive fluorescent dye. The changes in...


US Patent US9790220 (2017)

More data for this
Ligand-Target Pair
D-amino-acid oxidase


(Homo sapiens (Human))
BDBM50431067
PNG
(CHEMBL2338797 | US10202399, Example 18 | US9212147...)
Show SMILES Oc1cc(CCc2cccc(F)c2)n[nH]c1=O
Show InChI InChI=1S/C12H11FN2O2/c13-9-3-1-2-8(6-9)4-5-10-7-11(16)12(17)15-14-10/h1-3,6-7H,4-5H2,(H,14,16)(H,15,17)
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n/an/a 9.70n/an/an/an/a7.425



Takeda Pharmaceutical Company Limited

US Patent


Assay Description
Human DAAO enzyme was supplied by the Takeda Pharmaceutical Company (Osaka) and each batch was tested and used at concentrations giving comparable le...


US Patent US9290456 (2016)


BindingDB Entry DOI: 10.7270/Q2RF5SW0
More data for this
Ligand-Target Pair
D-amino-acid oxidase


(Homo sapiens (Human))
BDBM210777
PNG
(US9290456, 9)
Show SMILES Oc1cc(CCc2ccc(F)c(F)c2)n[nH]c1=O
Show InChI InChI=1S/C12H10F2N2O2/c13-9-4-2-7(5-10(9)14)1-3-8-6-11(17)12(18)16-15-8/h2,4-6H,1,3H2,(H,15,17)(H,16,18)
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n/an/a 10n/an/an/an/a7.425



Takeda Pharmaceutical Company Limited

US Patent


Assay Description
Human DAAO enzyme was supplied by the Takeda Pharmaceutical Company (Osaka) and each batch was tested and used at concentrations giving comparable le...


US Patent US9290456 (2016)


BindingDB Entry DOI: 10.7270/Q2RF5SW0
More data for this
Ligand-Target Pair
D-amino-acid oxidase


(Homo sapiens (Human))
BDBM50431078
PNG
(CHEMBL2338786 | US9290456, 1)
Show SMILES Oc1cc(CCc2ccccc2)n[nH]c1=O
Show InChI InChI=1S/C12H12N2O2/c15-11-8-10(13-14-12(11)16)7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,13,15)(H,14,16)
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n/an/a 10n/an/an/an/a7.425



Takeda Pharmaceutical Company Limited

US Patent


Assay Description
Human DAAO enzyme was supplied by the Takeda Pharmaceutical Company (Osaka) and each batch was tested and used at concentrations giving comparable le...


US Patent US9290456 (2016)


BindingDB Entry DOI: 10.7270/Q2RF5SW0
More data for this
Ligand-Target Pair
D-amino-acid oxidase


(Homo sapiens (Human))
BDBM50431086
PNG
(CHEMBL2338800 | US10202399, Example 212 | US921214...)
Show SMILES Oc1cc(CCc2ccc(F)cc2)n[nH]c1=O
Show InChI InChI=1S/C12H11FN2O2/c13-9-4-1-8(2-5-9)3-6-10-7-11(16)12(17)15-14-10/h1-2,4-5,7H,3,6H2,(H,14,16)(H,15,17)
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n/an/a 10n/an/an/an/a7.425



Takeda Pharmaceutical Company Limited

US Patent


Assay Description
Human DAAO enzyme was supplied by the Takeda Pharmaceutical Company (Osaka) and each batch was tested and used at concentrations giving comparable le...


US Patent US9290456 (2016)


BindingDB Entry DOI: 10.7270/Q2RF5SW0
More data for this
Ligand-Target Pair
D-amino-acid oxidase


(Homo sapiens (Human))
BDBM210827
PNG
(US9290456, 67)
Show SMILES Oc1cc(CCc2cc(F)c(c(F)c2)C(F)(F)F)n[nH]c1=O
Show InChI InChI=1S/C13H9F5N2O2/c14-8-3-6(4-9(15)11(8)13(16,17)18)1-2-7-5-10(21)12(22)20-19-7/h3-5H,1-2H2,(H,19,21)(H,20,22)
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n/an/a 10n/an/an/an/a7.425



Takeda Pharmaceutical Company Limited

US Patent


Assay Description
Human DAAO enzyme was supplied by the Takeda Pharmaceutical Company (Osaka) and each batch was tested and used at concentrations giving comparable le...


US Patent US9290456 (2016)


BindingDB Entry DOI: 10.7270/Q2RF5SW0
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP1 subtype (EP1)


(Homo sapiens (Human))
BDBM50419402
PNG
(CHEMBL1915255)
Show SMILES Cc1cc(nn1Cc1cc(Cl)cc2cc(oc12)-c1ccccc1)C(=O)NC(C)(C)C
Show InChI InChI=1S/C24H24ClN3O2/c1-15-10-20(23(29)26-24(2,3)4)27-28(15)14-18-12-19(25)11-17-13-21(30-22(17)18)16-8-6-5-7-9-16/h5-13H,14H2,1-4H3,(H,26,29)
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n/an/a 10n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of [3H]GW875240X from human prostanoid EP1 receptor expressed in CHO-K1 cells after 45 mins by topcount liquid scintillation counting


Bioorg Med Chem Lett 21: 4343-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.047
BindingDB Entry DOI: 10.7270/Q2RN394N
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP1 subtype (EP1)


(Homo sapiens (Human))
BDBM50419416
PNG
(CHEMBL1915264)
Show SMILES Cc1cc(nn1Cc1cc(Cl)cc2cc(oc12)-c1ccccc1)C(=O)NN1CCOCC1
Show InChI InChI=1S/C24H23ClN4O3/c1-16-11-21(24(30)27-28-7-9-31-10-8-28)26-29(16)15-19-13-20(25)12-18-14-22(32-23(18)19)17-5-3-2-4-6-17/h2-6,11-14H,7-10,15H2,1H3,(H,27,30)
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n/an/a 10n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of [3H]GW875240X from human prostanoid EP1 receptor expressed in CHO-K1 cells after 45 mins by topcount liquid scintillation counting


Bioorg Med Chem Lett 21: 4343-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.047
BindingDB Entry DOI: 10.7270/Q2RN394N
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP1 subtype (EP1)


(Homo sapiens (Human))
BDBM50419401
PNG
(CHEMBL1915253)
Show SMILES CC(C)NC(=O)c1cc(C)n(Cc2cc(Cl)cc3cc(oc23)-c2ccccc2)n1
Show InChI InChI=1S/C23H22ClN3O2/c1-14(2)25-23(28)20-9-15(3)27(26-20)13-18-11-19(24)10-17-12-21(29-22(17)18)16-7-5-4-6-8-16/h4-12,14H,13H2,1-3H3,(H,25,28)
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n/an/a 10n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of [3H]GW875240X from human prostanoid EP1 receptor expressed in CHO-K1 cells after 45 mins by topcount liquid scintillation counting


Bioorg Med Chem Lett 21: 4343-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.047
BindingDB Entry DOI: 10.7270/Q2RN394N
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM185324
PNG
(US9156829, 145)
Show SMILES Cc1noc(n1)-c1ccccc1C(=O)N[C@H]1CCC[C@]1(C)Nc1cnc(cn1)C(F)(F)F
Show InChI InChI=1S/C21H21F3N6O2/c1-12-27-19(32-30-12)14-7-4-3-6-13(14)18(31)28-15-8-5-9-20(15,2)29-17-11-25-16(10-26-17)21(22,23)24/h3-4,6-7,10-11,15H,5,8-9H2,1-2H3,(H,26,29)(H,28,31)/t15-,20-/m0/s1
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n/an/a 11n/an/an/an/an/a37



TAKEDA PHARMACEUTICAL COMPANY LIMITED

US Patent


Assay Description
Orexin antagonist activity was determined by measuring changes in intracellular calcium levels using a Ca.sup.2+ sensitive fluorescent dye. The chang...


US Patent US9156829 (2015)


BindingDB Entry DOI: 10.7270/Q2X9293X
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM185334
PNG
(US9156829, 156)
Show SMILES CC1(CCCC1NC(=O)c1ncccc1-c1ncccn1)Nc1ccc(cn1)C(F)(F)F
Show InChI InChI=1S/C22H21F3N6O/c1-21(31-17-8-7-14(13-29-17)22(23,24)25)9-2-6-16(21)30-20(32)18-15(5-3-10-26-18)19-27-11-4-12-28-19/h3-5,7-8,10-13,16H,2,6,9H2,1H3,(H,29,31)(H,30,32)
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n/an/a 11n/an/an/an/an/a37



TAKEDA PHARMACEUTICAL COMPANY LIMITED

US Patent


Assay Description
Orexin antagonist activity was determined by measuring changes in intracellular calcium levels using a Ca.sup.2+ sensitive fluorescent dye. The chang...


US Patent US9156829 (2015)


BindingDB Entry DOI: 10.7270/Q2X9293X
More data for this
Ligand-Target Pair
D-amino-acid oxidase


(Homo sapiens (Human))
BDBM50431083
PNG
(CHEMBL2338803 | US10202399, Example 24 | US9212147...)
Show SMILES Oc1cc(CCc2cc(F)cc(F)c2)n[nH]c1=O
Show InChI InChI=1S/C12H10F2N2O2/c13-8-3-7(4-9(14)5-8)1-2-10-6-11(17)12(18)16-15-10/h3-6H,1-2H2,(H,15,17)(H,16,18)
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n/an/a 11n/an/an/an/a7.425



Takeda Pharmaceutical Company Limited

US Patent


Assay Description
Human DAAO enzyme was supplied by the Takeda Pharmaceutical Company (Osaka) and each batch was tested and used at concentrations giving comparable le...


US Patent US9290456 (2016)


BindingDB Entry DOI: 10.7270/Q2RF5SW0
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM256913
PNG
(US9493432, 37)
Show SMILES Fc1ccc2nc(N[C@H]3CCC[C@@H]3NC(=O)c3ccccc3Cl)sc2c1
Show InChI InChI=1S/C19H17ClFN3OS/c20-13-5-2-1-4-12(13)18(25)22-14-6-3-7-15(14)23-19-24-16-9-8-11(21)10-17(16)26-19/h1-2,4-5,8-10,14-15H,3,6-7H2,(H,22,25)(H,23,24)/t14-,15-/m0/s1
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n/an/a 11n/an/an/an/an/a37



Takeda Pharmaceuticals Company Limited

US Patent


Assay Description
Orexin antagonist activity was determined by measuring changes in intracellular calcium levels using a Ca2+ sensitive fluorescent dye. The changes in...


US Patent US9493432 (2016)


BindingDB Entry DOI: 10.7270/Q2FQ9VJT
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM256935
PNG
(US9493432, 59)
Show SMILES Fc1ccc2nc(N[C@H]3CCC[C@@H]3NC(=O)c3ccccc3-n3nccn3)[nH]c2c1
Show InChI InChI=1S/C21H20FN7O/c22-13-8-9-17-18(12-13)28-21(27-17)26-16-6-3-5-15(16)25-20(30)14-4-1-2-7-19(14)29-23-10-11-24-29/h1-2,4,7-12,15-16H,3,5-6H2,(H,25,30)(H2,26,27,28)/t15-,16-/m0/s1
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n/an/a 11n/an/an/an/an/a37



Takeda Pharmaceuticals Company Limited

US Patent


Assay Description
Orexin antagonist activity was determined by measuring changes in intracellular calcium levels using a Ca2+ sensitive fluorescent dye. The changes in...


US Patent US9493432 (2016)


BindingDB Entry DOI: 10.7270/Q2FQ9VJT
More data for this
Ligand-Target Pair
D-amino-acid oxidase (DAAO)


(Homo sapiens (Human))
BDBM337629
PNG
(6-Ethyl-4-hydroxypyridazin-3(2H)-one | US9750748, ...)
Show SMILES CCc1cc(O)c(=O)[nH]n1
Show InChI InChI=1S/C6H8N2O2/c1-2-4-3-5(9)6(10)8-7-4/h3H,2H2,1H3,(H,7,9)(H,8,10)
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n/an/a 11n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

US Patent


Assay Description
The functional activity of compounds inhibiting the DAAO enzyme was determined by utilizing the co-product of the catalysis of D-Serine, H2O2, which ...


US Patent US9750748 (2017)

More data for this
Ligand-Target Pair
D-amino-acid oxidase


(Homo sapiens (Human))
BDBM210784
PNG
(US9290456, 19)
Show SMILES Oc1cc(Cc2ccccc2)n[nH]c1=O
Show InChI InChI=1S/C11H10N2O2/c14-10-7-9(12-13-11(10)15)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,12,14)(H,13,15)
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n/an/a 12n/an/an/an/a7.425



Takeda Pharmaceutical Company Limited

US Patent


Assay Description
Human DAAO enzyme was supplied by the Takeda Pharmaceutical Company (Osaka) and each batch was tested and used at concentrations giving comparable le...


US Patent US9290456 (2016)


BindingDB Entry DOI: 10.7270/Q2RF5SW0
More data for this
Ligand-Target Pair
D-amino-acid oxidase


(Homo sapiens (Human))
BDBM210802
PNG
(US9290456, 40)
Show SMILES Oc1cc(Cc2ccc(Cl)cc2)n[nH]c1=O
Show InChI InChI=1S/C11H9ClN2O2/c12-8-3-1-7(2-4-8)5-9-6-10(15)11(16)14-13-9/h1-4,6H,5H2,(H,13,15)(H,14,16)
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n/an/a 12n/an/an/an/a7.425



Takeda Pharmaceutical Company Limited

US Patent


Assay Description
Human DAAO enzyme was supplied by the Takeda Pharmaceutical Company (Osaka) and each batch was tested and used at concentrations giving comparable le...


US Patent US9290456 (2016)


BindingDB Entry DOI: 10.7270/Q2RF5SW0
More data for this
Ligand-Target Pair
D-amino-acid oxidase


(Homo sapiens (Human))
BDBM210810
PNG
(US9290456, 48)
Show SMILES Cc1cccc(Cc2cc(O)c(=O)[nH]n2)c1
Show InChI InChI=1S/C12H12N2O2/c1-8-3-2-4-9(5-8)6-10-7-11(15)12(16)14-13-10/h2-5,7H,6H2,1H3,(H,13,15)(H,14,16)
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n/an/a 12n/an/an/an/a7.425



Takeda Pharmaceutical Company Limited

US Patent


Assay Description
Human DAAO enzyme was supplied by the Takeda Pharmaceutical Company (Osaka) and each batch was tested and used at concentrations giving comparable le...


US Patent US9290456 (2016)


BindingDB Entry DOI: 10.7270/Q2RF5SW0
More data for this
Ligand-Target Pair
D-amino-acid oxidase


(Homo sapiens (Human))
BDBM210826
PNG
(US9290456, 66)
Show SMILES Cc1cc(ccc1CCc1cc(O)c(=O)[nH]n1)C(F)(F)F
Show InChI InChI=1S/C14H13F3N2O2/c1-8-6-10(14(15,16)17)4-2-9(8)3-5-11-7-12(20)13(21)19-18-11/h2,4,6-7H,3,5H2,1H3,(H,18,20)(H,19,21)
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n/an/a 12n/an/an/an/a7.425



Takeda Pharmaceutical Company Limited

US Patent


Assay Description
Human DAAO enzyme was supplied by the Takeda Pharmaceutical Company (Osaka) and each batch was tested and used at concentrations giving comparable le...


US Patent US9290456 (2016)


BindingDB Entry DOI: 10.7270/Q2RF5SW0
More data for this
Ligand-Target Pair
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