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Compile Data Set for Download or QSAR

Found 465 hits with Last Name = 'ishikawa' and Initial = 'y'   
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
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50274347
PNG
((2E)-N-[(5R,6R)-17-(cyclopropylmethyl)-4,5-epoxy-3...)
Show SMILES CN([C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5O[C@@H]1[C@]2(CCN3CC1CC1)c45)C(=O)\C=C\c1ccoc1
Show InChI InChI=1S/C28H32N2O5/c1-29(23(32)7-4-18-9-13-34-16-18)20-8-10-28(33)22-14-19-5-6-21(31)25-24(19)27(28,26(20)35-25)11-12-30(22)15-17-2-3-17/h4-7,9,13,16-17,20,22,26,31,33H,2-3,8,10-12,14-15H2,1H3/b7-4+/t20-,22-,26+,27+,28-/m1/s1
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0.238n/an/an/an/an/an/an/an/a



University of Tsukuba

Curated by ChEMBL


Assay Description
Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO cell membranes by micro-beta scintillation counting method


J Med Chem 60: 1018-1040 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01418
BindingDB Entry DOI: 10.7270/Q22N54JH
More data for this
Ligand-Target Pair
GRIK1


(Homo sapiens (Human))
BDBM85740
PNG
(Dysiherbaine)
Show SMILES CN[C@H]1[C@H]2O[C@](C[C@H](N)C(O)=O)(C[C@H]2OC[C@H]1O)C(O)=O
Show InChI InChI=1S/C12H20N2O7/c1-14-8-6(15)4-20-7-3-12(11(18)19,21-9(7)8)2-5(13)10(16)17/h5-9,14-15H,2-4,13H2,1H3,(H,16,17)(H,18,19)/t5-,6+,7+,8+,9-,12+/m0/s1
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0.740n/an/an/an/an/an/an/an/a



Yokohama City University

Curated by ChEMBL


Assay Description
Displacement of [3H]kianic acid from recombinant GluK1 kainate receptor (unknown origin) expressed in HEK293 cell membranes measured after 1 hr


Bioorg Med Chem Lett 26: 5164-5167 (2016)


Article DOI: 10.1016/j.bmcl.2016.09.074
BindingDB Entry DOI: 10.7270/Q2ZG6V6F
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Glutamate receptor ionotropic, kainate 2


(Homo sapiens (Human))
BDBM85740
PNG
(Dysiherbaine)
Show SMILES CN[C@H]1[C@H]2O[C@](C[C@H](N)C(O)=O)(C[C@H]2OC[C@H]1O)C(O)=O
Show InChI InChI=1S/C12H20N2O7/c1-14-8-6(15)4-20-7-3-12(11(18)19,21-9(7)8)2-5(13)10(16)17/h5-9,14-15H,2-4,13H2,1H3,(H,16,17)(H,18,19)/t5-,6+,7+,8+,9-,12+/m0/s1
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1.20n/an/an/an/an/an/an/an/a



Yokohama City University

Curated by ChEMBL


Assay Description
Displacement of [3H]kianic acid from recombinant GluK2 kainate receptor (unknown origin) expressed in HEK293 cell membranes measured after 1 hr


Bioorg Med Chem Lett 26: 5164-5167 (2016)


Article DOI: 10.1016/j.bmcl.2016.09.074
BindingDB Entry DOI: 10.7270/Q2ZG6V6F
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM50230035
PNG
(CHEMBL4091544)
Show SMILES COc1ccc2C[C@H]3N(CC[C@@]45[C@@H](Oc1c24)[C@@H](CC[C@@]35O)N(C)C(=O)\C=C\c1ccccn1)S(=O)(=O)c1ccccc1N(C)C
Show InChI InChI=1S/C34H38N4O6S/c1-36(2)24-10-5-6-11-27(24)45(41,42)38-20-18-33-30-22-12-14-26(43-4)31(30)44-32(33)25(16-17-34(33,40)28(38)21-22)37(3)29(39)15-13-23-9-7-8-19-35-23/h5-15,19,25,28,32,40H,16-18,20-21H2,1-4H3/b15-13+/t25-,28-,32+,33+,34-/m1/s1
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1.40n/an/an/an/an/an/an/an/a



University of Tsukuba

Curated by ChEMBL


Assay Description
Antagonist activity at human OX1R expressed in CHOK1 cells assessed as inhibition of orexin A-induced intracellular calcium level preincubated for 15...


J Med Chem 60: 1018-1040 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01418
BindingDB Entry DOI: 10.7270/Q22N54JH
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM50230164
PNG
(CHEMBL4091834 | US10377763, Example 2)
Show SMILES COc1ccc2C[C@H]3N(CC[C@@]45[C@@H](Oc1c24)[C@@H](CC[C@@]35O)N(C)C(=O)\C=C\c1ccoc1)S(=O)(=O)c1ccccc1C
Show InChI InChI=1S/C32H34N2O7S/c1-20-6-4-5-7-25(20)42(37,38)34-16-15-31-28-22-9-10-24(39-3)29(28)41-30(31)23(12-14-32(31,36)26(34)18-22)33(2)27(35)11-8-21-13-17-40-19-21/h4-11,13,17,19,23,26,30,36H,12,14-16,18H2,1-3H3/b11-8+/t23-,26-,30+,31+,32-/m1/s1
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1.70n/an/an/an/an/an/an/an/a



University of Tsukuba

Curated by ChEMBL


Assay Description
Antagonist activity at human OX1R expressed in CHOK1 cells assessed as inhibition of orexin A-induced intracellular calcium level preincubated for 15...


J Med Chem 60: 1018-1040 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01418
BindingDB Entry DOI: 10.7270/Q22N54JH
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM50230139
PNG
(CHEMBL4105072 | US10377763, Example 8)
Show SMILES COc1ccc2C[C@H]3N(CC[C@@]45[C@@H](Oc1c24)[C@@H](CC[C@@]35O)N(C)C(=O)\C=C\c1ccoc1)S(=O)(=O)c1ccccc1[N+]([O-])=O
Show InChI InChI=1S/C31H31N3O9S/c1-32(26(35)10-7-19-12-16-42-18-19)22-11-13-31(36)25-17-20-8-9-23(41-2)28-27(20)30(31,29(22)43-28)14-15-33(25)44(39,40)24-6-4-3-5-21(24)34(37)38/h3-10,12,16,18,22,25,29,36H,11,13-15,17H2,1-2H3/b10-7+/t22-,25-,29+,30+,31-/m1/s1
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1.80n/an/an/an/an/an/an/an/a



University of Tsukuba

Curated by ChEMBL


Assay Description
Antagonist activity at human OX1R expressed in CHOK1 cells assessed as inhibition of orexin A-induced intracellular calcium level preincubated for 15...


J Med Chem 60: 1018-1040 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01418
BindingDB Entry DOI: 10.7270/Q22N54JH
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM50230138
PNG
(CHEMBL4094318)
Show SMILES Cl.COc1ccc2C[C@H]3N(CC[C@@]45[C@@H](Oc1c24)[C@@H](CC[C@@]35O)N(C)C(=O)\C=C\c1ccoc1)S(=O)(=O)c1ccccc1N(C)C
Show InChI InChI=1S/C33H37N3O7S.ClH/c1-34(2)23-7-5-6-8-26(23)44(39,40)36-17-16-32-29-22-10-11-25(41-4)30(29)43-31(32)24(13-15-33(32,38)27(36)19-22)35(3)28(37)12-9-21-14-18-42-20-21;/h5-12,14,18,20,24,27,31,38H,13,15-17,19H2,1-4H3;1H/b12-9+;/t24-,27-,31+,32+,33-;/m1./s1
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1.90n/an/an/an/an/an/an/an/a



University of Tsukuba

Curated by ChEMBL


Assay Description
Antagonist activity at human OX1R expressed in CHOK1 cells assessed as inhibition of orexin A-induced intracellular calcium level preincubated for 15...


J Med Chem 60: 1018-1040 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01418
BindingDB Entry DOI: 10.7270/Q22N54JH
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM50230161
PNG
(CHEMBL4089496)
Show SMILES COc1ccc2C[C@H]3N(CC[C@@]45[C@@H](Oc1c24)[C@@H](CC[C@@]35O)N(C)C(=O)\C=C\c1ccoc1)S(=O)(=O)c1ccccc1Cl
Show InChI InChI=1S/C31H31ClN2O7S/c1-33(26(35)10-7-19-12-16-40-18-19)22-11-13-31(36)25-17-20-8-9-23(39-2)28-27(20)30(31,29(22)41-28)14-15-34(25)42(37,38)24-6-4-3-5-21(24)32/h3-10,12,16,18,22,25,29,36H,11,13-15,17H2,1-2H3/b10-7+/t22-,25-,29+,30+,31-/m1/s1
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1.90n/an/an/an/an/an/an/an/a



University of Tsukuba

Curated by ChEMBL


Assay Description
Antagonist activity at human OX1R expressed in CHOK1 cells assessed as inhibition of orexin A-induced intracellular calcium level preincubated for 15...


J Med Chem 60: 1018-1040 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01418
BindingDB Entry DOI: 10.7270/Q22N54JH
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM50454546
PNG
(CHEMBL4215362)
Show SMILES COc1ccc2C[C@@H]3[C@@H]4CC[C@H]([C@@H]5Oc1c2[C@]45CCN3S(=O)(=O)c1ccccc1)N(C)C(=O)\C=C\c1ccoc1
Show InChI InChI=1S/C31H32N2O6S/c1-32(27(34)13-8-20-14-17-38-19-20)24-11-10-23-25-18-21-9-12-26(37-2)29-28(21)31(23,30(24)39-29)15-16-33(25)40(35,36)22-6-4-3-5-7-22/h3-9,12-14,17,19,23-25,30H,10-11,15-16,18H2,1-2H3/b13-8+/t23-,24+,25+,30-,31-/m0/s1
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2n/an/an/an/an/an/an/an/a



University of Tsukuba

Curated by ChEMBL


Assay Description
Antagonist activity at human OX1R expressed in CHOK1 cells assessed as inhibition of orexin A-induced intracellular Ca2+ release preincubated for 15 ...


Bioorg Med Chem Lett 28: 774-777 (2018)


BindingDB Entry DOI: 10.7270/Q2BK1G0R
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM50230158
PNG
(CHEMBL4073947 | US10377763, Example 11)
Show SMILES COc1ccc2C[C@H]3N(CC[C@@]45[C@@H](Oc1c24)[C@@H](CC[C@@]35O)N(C)C(=O)\C=C\c1ccoc1)S(=O)(=O)c1ccccc1C#N
Show InChI InChI=1S/C32H31N3O7S/c1-34(27(36)10-7-20-12-16-41-19-20)23-11-13-32(37)26-17-21-8-9-24(40-2)29-28(21)31(32,30(23)42-29)14-15-35(26)43(38,39)25-6-4-3-5-22(25)18-33/h3-10,12,16,19,23,26,30,37H,11,13-15,17H2,1-2H3/b10-7+/t23-,26-,30+,31+,32-/m1/s1
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2n/an/an/an/an/an/an/an/a



University of Tsukuba

Curated by ChEMBL


Assay Description
Antagonist activity at human OX1R expressed in CHOK1 cells assessed as inhibition of orexin A-induced intracellular calcium level preincubated for 15...


J Med Chem 60: 1018-1040 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01418
BindingDB Entry DOI: 10.7270/Q22N54JH
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM50454547
PNG
(CHEMBL4213974)
Show SMILES COc1ccc2C[C@H]3N(CC[C@@]45[C@@H](Oc1c24)[C@@H](CC=C35)N(C)C(=O)\C=C\c1ccoc1)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C31H30N2O6S/c1-32(27(34)13-8-20-14-17-38-19-20)24-11-10-23-25-18-21-9-12-26(37-2)29-28(21)31(23,30(24)39-29)15-16-33(25)40(35,36)22-6-4-3-5-7-22/h3-10,12-14,17,19,24-25,30H,11,15-16,18H2,1-2H3/b13-8+/t24-,25-,30+,31+/m1/s1
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2.10n/an/an/an/an/an/an/an/a



University of Tsukuba

Curated by ChEMBL


Assay Description
Antagonist activity at human OX1R expressed in CHOK1 cells assessed as inhibition of orexin A-induced intracellular Ca2+ release preincubated for 15 ...


Bioorg Med Chem Lett 28: 774-777 (2018)


BindingDB Entry DOI: 10.7270/Q2BK1G0R
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM50230144
PNG
(CHEMBL4081763 | US10377763, Example 5)
Show SMILES COc1ccc2C[C@H]3N(CC[C@@]45[C@@H](Oc1c24)[C@@H](CC[C@@]35O)N(C)C(=O)\C=C\c1ccoc1)S(=O)(=O)c1ccccc1C(F)(F)F
Show InChI InChI=1S/C32H31F3N2O7S/c1-36(26(38)10-7-19-12-16-43-18-19)22-11-13-31(39)25-17-20-8-9-23(42-2)28-27(20)30(31,29(22)44-28)14-15-37(25)45(40,41)24-6-4-3-5-21(24)32(33,34)35/h3-10,12,16,18,22,25,29,39H,11,13-15,17H2,1-2H3/b10-7+/t22-,25-,29+,30+,31-/m1/s1
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2.10n/an/an/an/an/an/an/an/a



University of Tsukuba

Curated by ChEMBL


Assay Description
Antagonist activity at human OX1R expressed in CHOK1 cells assessed as inhibition of orexin A-induced intracellular calcium level preincubated for 15...


J Med Chem 60: 1018-1040 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01418
BindingDB Entry DOI: 10.7270/Q22N54JH
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM50230141
PNG
(CHEMBL4083587 | US10377763, Example 20)
Show SMILES COc1ccc2C[C@H]3N(CC[C@@]45[C@@H](Oc1c24)[C@@H](CC[C@@]35O)N(C)C(=O)\C=C\c1ccoc1)S(=O)(=O)c1ccccc1Br
Show InChI InChI=1S/C31H31BrN2O7S/c1-33(26(35)10-7-19-12-16-40-18-19)22-11-13-31(36)25-17-20-8-9-23(39-2)28-27(20)30(31,29(22)41-28)14-15-34(25)42(37,38)24-6-4-3-5-21(24)32/h3-10,12,16,18,22,25,29,36H,11,13-15,17H2,1-2H3/b10-7+/t22-,25-,29+,30+,31-/m1/s1
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2.10n/an/an/an/an/an/an/an/a



University of Tsukuba

Curated by ChEMBL


Assay Description
Antagonist activity at human OX1R expressed in CHOK1 cells assessed as inhibition of orexin A-induced intracellular calcium level preincubated for 15...


J Med Chem 60: 1018-1040 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01418
BindingDB Entry DOI: 10.7270/Q22N54JH
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM50230134
PNG
(CHEMBL4087046)
Show SMILES COc1ccc2C[C@H]3N(CC[C@@]45[C@@H](Oc1c24)[C@@H](CC[C@@]35O)N(C)C(=O)\C=C\c1ccoc1)S(=O)(=O)c1ccccc1F
Show InChI InChI=1S/C31H31FN2O7S/c1-33(26(35)10-7-19-12-16-40-18-19)22-11-13-31(36)25-17-20-8-9-23(39-2)28-27(20)30(31,29(22)41-28)14-15-34(25)42(37,38)24-6-4-3-5-21(24)32/h3-10,12,16,18,22,25,29,36H,11,13-15,17H2,1-2H3/b10-7+/t22-,25-,29+,30+,31-/m1/s1
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2.10n/an/an/an/an/an/an/an/a



University of Tsukuba

Curated by ChEMBL


Assay Description
Antagonist activity at human OX1R expressed in CHOK1 cells assessed as inhibition of orexin A-induced intracellular calcium level preincubated for 15...


J Med Chem 60: 1018-1040 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01418
BindingDB Entry DOI: 10.7270/Q22N54JH
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM50230167
PNG
(CHEMBL4071220 | US10377763, Example 21)
Show SMILES COc1ccc2C[C@H]3N(CC[C@@]45[C@@H](Oc1c24)[C@@H](CC[C@@]35O)N(C)C(=O)\C=C\c1ccoc1)S(=O)(=O)c1cccc(Br)c1
Show InChI InChI=1S/C31H31BrN2O7S/c1-33(26(35)9-6-19-11-15-40-18-19)23-10-12-31(36)25-16-20-7-8-24(39-2)28-27(20)30(31,29(23)41-28)13-14-34(25)42(37,38)22-5-3-4-21(32)17-22/h3-9,11,15,17-18,23,25,29,36H,10,12-14,16H2,1-2H3/b9-6+/t23-,25-,29+,30+,31-/m1/s1
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2.30n/an/an/an/an/an/an/an/a



University of Tsukuba

Curated by ChEMBL


Assay Description
Antagonist activity at human OX1R expressed in CHOK1 cells assessed as inhibition of orexin A-induced intracellular calcium level preincubated for 15...


J Med Chem 60: 1018-1040 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01418
BindingDB Entry DOI: 10.7270/Q22N54JH
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM50230160
PNG
(CHEMBL4065120)
Show SMILES COc1cccc(c1)S(=O)(=O)N1CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@]3(O)CC[C@H]4N(C)C(=O)\C=C\c1ccoc1)ccc5OC
Show InChI InChI=1S/C32H34N2O8S/c1-33(27(35)10-7-20-12-16-41-19-20)24-11-13-32(36)26-17-21-8-9-25(40-3)29-28(21)31(32,30(24)42-29)14-15-34(26)43(37,38)23-6-4-5-22(18-23)39-2/h4-10,12,16,18-19,24,26,30,36H,11,13-15,17H2,1-3H3/b10-7+/t24-,26-,30+,31+,32-/m1/s1
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2.40n/an/an/an/an/an/an/an/a



University of Tsukuba

Curated by ChEMBL


Assay Description
Antagonist activity at human OX1R expressed in CHOK1 cells assessed as inhibition of orexin A-induced intracellular calcium level preincubated for 15...


J Med Chem 60: 1018-1040 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01418
BindingDB Entry DOI: 10.7270/Q22N54JH
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM50230156
PNG
(CHEMBL4097697 | US10377763, Example 3)
Show SMILES COc1ccc2C[C@H]3N(CC[C@@]45[C@@H](Oc1c24)[C@@H](CC[C@@]35O)N(C)C(=O)\C=C\c1ccoc1)S(=O)(=O)c1cccc(C)c1
Show InChI InChI=1S/C32H34N2O7S/c1-20-5-4-6-23(17-20)42(37,38)34-15-14-31-28-22-8-9-25(39-3)29(28)41-30(31)24(11-13-32(31,36)26(34)18-22)33(2)27(35)10-7-21-12-16-40-19-21/h4-10,12,16-17,19,24,26,30,36H,11,13-15,18H2,1-3H3/b10-7+/t24-,26-,30+,31+,32-/m1/s1
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3n/an/an/an/an/an/an/an/a



University of Tsukuba

Curated by ChEMBL


Assay Description
Antagonist activity at human OX1R expressed in CHOK1 cells assessed as inhibition of orexin A-induced intracellular calcium level preincubated for 15...


J Med Chem 60: 1018-1040 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01418
BindingDB Entry DOI: 10.7270/Q22N54JH
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM50230136
PNG
(CHEMBL4068322 | US10377763, Example 18)
Show SMILES COc1ccc2C[C@H]3N(CC[C@@]45[C@@H](Oc1c24)[C@@H](CC[C@@]35O)N(C)C(=O)\C=C\c1ccoc1)S(=O)(=O)c1cccc(Cl)c1
Show InChI InChI=1S/C31H31ClN2O7S/c1-33(26(35)9-6-19-11-15-40-18-19)23-10-12-31(36)25-16-20-7-8-24(39-2)28-27(20)30(31,29(23)41-28)13-14-34(25)42(37,38)22-5-3-4-21(32)17-22/h3-9,11,15,17-18,23,25,29,36H,10,12-14,16H2,1-2H3/b9-6+/t23-,25-,29+,30+,31-/m1/s1
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3.5n/an/an/an/an/an/an/an/a



University of Tsukuba

Curated by ChEMBL


Assay Description
Antagonist activity at human OX1R expressed in CHOK1 cells assessed as inhibition of orexin A-induced intracellular calcium level preincubated for 15...


J Med Chem 60: 1018-1040 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01418
BindingDB Entry DOI: 10.7270/Q22N54JH
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM50230166
PNG
(CHEMBL4079180)
Show SMILES COc1ccc2C[C@H]3N(CC[C@@]45[C@@H](Oc1c24)[C@@H](CC[C@@]35O)N(C)C(=O)\C=C\c1ccoc1)S(=O)(=O)c1ccc(F)cc1
Show InChI InChI=1S/C31H31FN2O7S/c1-33(26(35)10-3-19-12-16-40-18-19)23-11-13-31(36)25-17-20-4-9-24(39-2)28-27(20)30(31,29(23)41-28)14-15-34(25)42(37,38)22-7-5-21(32)6-8-22/h3-10,12,16,18,23,25,29,36H,11,13-15,17H2,1-2H3/b10-3+/t23-,25-,29+,30+,31-/m1/s1
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4.10n/an/an/an/an/an/an/an/a



University of Tsukuba

Curated by ChEMBL


Assay Description
Antagonist activity at human OX1R expressed in CHOK1 cells assessed as inhibition of orexin A-induced intracellular calcium level preincubated for 15...


J Med Chem 60: 1018-1040 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01418
BindingDB Entry DOI: 10.7270/Q22N54JH
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM50230029
PNG
(CHEMBL4071362)
Show SMILES COc1ccc2C[C@H]3N(CC[C@@]45[C@@H](Oc1c24)[C@@H](CC[C@@]35O)N(C)C(=O)\C=C\c1ccoc1)C(=O)OC(C)(C)C
Show InChI InChI=1S/C30H36N2O7/c1-28(2,3)39-27(34)32-14-13-29-24-19-7-8-21(36-5)25(24)38-26(29)20(10-12-30(29,35)22(32)16-19)31(4)23(33)9-6-18-11-15-37-17-18/h6-9,11,15,17,20,22,26,35H,10,12-14,16H2,1-5H3/b9-6+/t20-,22-,26+,29+,30-/m1/s1
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4.20n/an/an/an/an/an/an/an/a



University of Tsukuba

Curated by ChEMBL


Assay Description
Antagonist activity at human OX1R expressed in CHOK1 cells assessed as inhibition of orexin A-induced intracellular calcium level preincubated for 15...


J Med Chem 60: 1018-1040 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01418
BindingDB Entry DOI: 10.7270/Q22N54JH
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM50230142
PNG
(CHEMBL4099280 | US10377763, Example 23)
Show SMILES COc1ccc2C[C@H]3N(CC[C@@]45[C@@H](Oc1c24)[C@@H](CC[C@@]35O)N(C)C(=O)\C=C\c1ccoc1)S(=O)(=O)c1c(C)cc(C)cc1C
Show InChI InChI=1S/C34H38N2O7S/c1-20-16-21(2)31(22(3)17-20)44(39,40)36-14-13-33-29-24-7-8-26(41-5)30(29)43-32(33)25(10-12-34(33,38)27(36)18-24)35(4)28(37)9-6-23-11-15-42-19-23/h6-9,11,15-17,19,25,27,32,38H,10,12-14,18H2,1-5H3/b9-6+/t25-,27-,32+,33+,34-/m1/s1
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4.20n/an/an/an/an/an/an/an/a



University of Tsukuba

Curated by ChEMBL


Assay Description
Antagonist activity at human OX1R expressed in CHOK1 cells assessed as inhibition of orexin A-induced intracellular calcium level preincubated for 15...


J Med Chem 60: 1018-1040 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01418
BindingDB Entry DOI: 10.7270/Q22N54JH
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM50526575
PNG
(CHEMBL4456012)
Show SMILES COc1ccc2C[C@@H]3[C@@H]4CC[C@@H](C[C@]4(CCN3S(=O)(=O)c3ccccc3)c2c1)N(C)C(=O)\C=C\c1ccoc1
Show InChI InChI=1S/C31H34N2O5S/c1-32(30(34)13-8-22-14-17-38-21-22)24-10-12-27-29-18-23-9-11-25(37-2)19-28(23)31(27,20-24)15-16-33(29)39(35,36)26-6-4-3-5-7-26/h3-9,11,13-14,17,19,21,24,27,29H,10,12,15-16,18,20H2,1-2H3/b13-8+/t24-,27-,29+,31-/m0/s1
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4.30n/an/an/an/an/an/an/an/a



University of Tsukuba

Curated by ChEMBL


Assay Description
Antagonist activity at human OX1 receptor expressed in CHOK1 cells assessed as inhibition of orexin-A-induced calcium mobilization preincubated for 1...


Bioorg Med Chem 27: 1747-1758 (2019)

More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM50230145
PNG
(CHEMBL4080833)
Show SMILES COc1ccc2C[C@H]3N(CC[C@@]45[C@@H](Oc1c24)[C@@H](CC[C@@]35O)N(C)C(=O)\C=C\c1ccoc1)S(=O)(=O)c1cccc(c1)[N+]([O-])=O
Show InChI InChI=1S/C31H31N3O9S/c1-32(26(35)9-6-19-11-15-42-18-19)23-10-12-31(36)25-16-20-7-8-24(41-2)28-27(20)30(31,29(23)43-28)13-14-33(25)44(39,40)22-5-3-4-21(17-22)34(37)38/h3-9,11,15,17-18,23,25,29,36H,10,12-14,16H2,1-2H3/b9-6+/t23-,25-,29+,30+,31-/m1/s1
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5.10n/an/an/an/an/an/an/an/a



University of Tsukuba

Curated by ChEMBL


Assay Description
Antagonist activity at human OX1R expressed in CHOK1 cells assessed as inhibition of orexin A-induced intracellular calcium level preincubated for 15...


J Med Chem 60: 1018-1040 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01418
BindingDB Entry DOI: 10.7270/Q22N54JH
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM50230148
PNG
(CHEMBL4101590)
Show SMILES COc1ccc2C[C@H]3N(CC[C@@]45[C@@H](Oc1c24)[C@@H](CC[C@@]35O)N(C)C(=O)\C=C\c1ccoc1)S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C31H31ClN2O7S/c1-33(26(35)10-3-19-12-16-40-18-19)23-11-13-31(36)25-17-20-4-9-24(39-2)28-27(20)30(31,29(23)41-28)14-15-34(25)42(37,38)22-7-5-21(32)6-8-22/h3-10,12,16,18,23,25,29,36H,11,13-15,17H2,1-2H3/b10-3+/t23-,25-,29+,30+,31-/m1/s1
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5.10n/an/an/an/an/an/an/an/a



University of Tsukuba

Curated by ChEMBL


Assay Description
Antagonist activity at human OX1R expressed in CHOK1 cells assessed as inhibition of orexin A-induced intracellular calcium level preincubated for 15...


J Med Chem 60: 1018-1040 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01418
BindingDB Entry DOI: 10.7270/Q22N54JH
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM50526577
PNG
(CHEMBL4457194)
Show SMILES COc1ccc2C[C@@H]3[C@@H]4CC[C@H](C[C@]4(CCN3S(=O)(=O)c3ccccc3)c2c1)N(C)C(=O)\C=C\c1ccoc1
Show InChI InChI=1S/C31H34N2O5S/c1-32(30(34)13-8-22-14-17-38-21-22)24-10-12-27-29-18-23-9-11-25(37-2)19-28(23)31(27,20-24)15-16-33(29)39(35,36)26-6-4-3-5-7-26/h3-9,11,13-14,17,19,21,24,27,29H,10,12,15-16,18,20H2,1-2H3/b13-8+/t24-,27+,29-,31+/m1/s1
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5.5n/an/an/an/an/an/an/an/a



University of Tsukuba

Curated by ChEMBL


Assay Description
Antagonist activity at human OX1 receptor expressed in CHOK1 cells assessed as inhibition of orexin-A-induced calcium mobilization preincubated for 1...


Bioorg Med Chem 27: 1747-1758 (2019)

More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM50526573
PNG
(CHEMBL4448949)
Show SMILES COc1ccc2C[C@H]3N(CC[C@@]4(C[C@@H](CC=C34)N(C)C(=O)\C=C\c3ccoc3)c2c1)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C31H32N2O5S/c1-32(30(34)13-8-22-14-17-38-21-22)24-10-12-27-29-18-23-9-11-25(37-2)19-28(23)31(27,20-24)15-16-33(29)39(35,36)26-6-4-3-5-7-26/h3-9,11-14,17,19,21,24,29H,10,15-16,18,20H2,1-2H3/b13-8+/t24-,29-,31+/m1/s1
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5.90n/an/an/an/an/an/an/an/a



University of Tsukuba

Curated by ChEMBL


Assay Description
Antagonist activity at human OX1 receptor expressed in CHOK1 cells assessed as inhibition of orexin-A-induced calcium mobilization preincubated for 1...


Bioorg Med Chem 27: 1747-1758 (2019)

More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM50230155
PNG
(CHEMBL4094746 | US10377763, Example 27)
Show SMILES CCCCS(=O)(=O)N1CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@]3(O)CC[C@H]4N(C)C(=O)\C=C\c1ccoc1)ccc5OC
Show InChI InChI=1S/C29H36N2O7S/c1-4-5-16-39(34,35)31-14-13-28-25-20-7-8-22(36-3)26(25)38-27(28)21(10-12-29(28,33)23(31)17-20)30(2)24(32)9-6-19-11-15-37-18-19/h6-9,11,15,18,21,23,27,33H,4-5,10,12-14,16-17H2,1-3H3/b9-6+/t21-,23-,27+,28+,29-/m1/s1
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5.90n/an/an/an/an/an/an/an/a



University of Tsukuba

Curated by ChEMBL


Assay Description
Antagonist activity at human OX1R expressed in CHOK1 cells assessed as inhibition of orexin A-induced intracellular calcium level preincubated for 15...


J Med Chem 60: 1018-1040 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01418
BindingDB Entry DOI: 10.7270/Q22N54JH
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM50230168
PNG
(CHEMBL4079662 | US10377763, Example 4)
Show SMILES COc1ccc2C[C@H]3N(CC[C@@]45[C@@H](Oc1c24)[C@@H](CC[C@@]35O)N(C)C(=O)\C=C\c1ccoc1)S(=O)(=O)c1ccc(C)cc1
Show InChI InChI=1S/C32H34N2O7S/c1-20-4-8-23(9-5-20)42(37,38)34-16-15-31-28-22-7-10-25(39-3)29(28)41-30(31)24(12-14-32(31,36)26(34)18-22)33(2)27(35)11-6-21-13-17-40-19-21/h4-11,13,17,19,24,26,30,36H,12,14-16,18H2,1-3H3/b11-6+/t24-,26-,30+,31+,32-/m1/s1
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5.90n/an/an/an/an/an/an/an/a



University of Tsukuba

Curated by ChEMBL


Assay Description
Antagonist activity at human OX1R expressed in CHOK1 cells assessed as inhibition of orexin A-induced intracellular calcium level preincubated for 15...


J Med Chem 60: 1018-1040 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01418
BindingDB Entry DOI: 10.7270/Q22N54JH
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50274347
PNG
((2E)-N-[(5R,6R)-17-(cyclopropylmethyl)-4,5-epoxy-3...)
Show SMILES CN([C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5O[C@@H]1[C@]2(CCN3CC1CC1)c45)C(=O)\C=C\c1ccoc1
Show InChI InChI=1S/C28H32N2O5/c1-29(23(32)7-4-18-9-13-34-16-18)20-8-10-28(33)22-14-19-5-6-21(31)25-24(19)27(28,26(20)35-25)11-12-30(22)15-17-2-3-17/h4-7,9,13,16-17,20,22,26,31,33H,2-3,8,10-12,14-15H2,1H3/b7-4+/t20-,22-,26+,27+,28-/m1/s1
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6n/an/an/an/an/an/an/an/a



University of Tsukuba

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cell membranes by micro-beta scintillation counting method


J Med Chem 60: 1018-1040 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01418
BindingDB Entry DOI: 10.7270/Q22N54JH
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM50230146
PNG
(CHEMBL4099781)
Show SMILES COc1ccc2C[C@H]3N(CC[C@@]45[C@@H](Oc1c24)[C@@H](CC[C@@]35O)N(C)C(=O)\C=C\c1ccoc1)S(=O)(=O)c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C32H31F3N2O7S/c1-36(26(38)9-6-19-11-15-43-18-19)23-10-12-31(39)25-16-20-7-8-24(42-2)28-27(20)30(31,29(23)44-28)13-14-37(25)45(40,41)22-5-3-4-21(17-22)32(33,34)35/h3-9,11,15,17-18,23,25,29,39H,10,12-14,16H2,1-2H3/b9-6+/t23-,25-,29+,30+,31-/m1/s1
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6.20n/an/an/an/an/an/an/an/a



University of Tsukuba

Curated by ChEMBL


Assay Description
Antagonist activity at human OX1R expressed in CHOK1 cells assessed as inhibition of orexin A-induced intracellular calcium level preincubated for 15...


J Med Chem 60: 1018-1040 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01418
BindingDB Entry DOI: 10.7270/Q22N54JH
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM50230163
PNG
(CHEMBL4092034)
Show SMILES COc1ccc2C[C@H]3N(CC[C@@]45[C@@H](Oc1c24)[C@@H](CC[C@@]35O)N(C)C(=O)\C=C\c1ccoc1)S(=O)(=O)c1ccc(Br)cc1
Show InChI InChI=1S/C31H31BrN2O7S/c1-33(26(35)10-3-19-12-16-40-18-19)23-11-13-31(36)25-17-20-4-9-24(39-2)28-27(20)30(31,29(23)41-28)14-15-34(25)42(37,38)22-7-5-21(32)6-8-22/h3-10,12,16,18,23,25,29,36H,11,13-15,17H2,1-2H3/b10-3+/t23-,25-,29+,30+,31-/m1/s1
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6.20n/an/an/an/an/an/an/an/a



University of Tsukuba

Curated by ChEMBL


Assay Description
Antagonist activity at human OX1R expressed in CHOK1 cells assessed as inhibition of orexin A-induced intracellular calcium level preincubated for 15...


J Med Chem 60: 1018-1040 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01418
BindingDB Entry DOI: 10.7270/Q22N54JH
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM50230162
PNG
(CHEMBL4084072)
Show SMILES COc1ccc2C[C@H]3N(CC[C@@]45[C@@H](Oc1c24)[C@@H](CC[C@@]35O)N(C)C(=O)\C=C\c1ccoc1)S(=O)(=O)c1ccccc1OC
Show InChI InChI=1S/C32H34N2O8S/c1-33(27(35)11-8-20-13-17-41-19-20)22-12-14-32(36)26-18-21-9-10-24(40-3)29-28(21)31(32,30(22)42-29)15-16-34(26)43(37,38)25-7-5-4-6-23(25)39-2/h4-11,13,17,19,22,26,30,36H,12,14-16,18H2,1-3H3/b11-8+/t22-,26-,30+,31+,32-/m1/s1
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6.40n/an/an/an/an/an/an/an/a



University of Tsukuba

Curated by ChEMBL


Assay Description
Antagonist activity at human OX1R expressed in CHOK1 cells assessed as inhibition of orexin A-induced intracellular calcium level preincubated for 15...


J Med Chem 60: 1018-1040 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01418
BindingDB Entry DOI: 10.7270/Q22N54JH
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM50230165
PNG
(CHEMBL4062575)
Show SMILES COc1ccc2C[C@H]3N(CC[C@@]45[C@@H](Oc1c24)[C@@H](CC[C@@]35O)N(C)C(=O)\C=C\c1ccoc1)S(=O)(=O)c1cccc(c1)C#N
Show InChI InChI=1S/C32H31N3O7S/c1-34(27(36)9-6-20-11-15-41-19-20)24-10-12-32(37)26-17-22-7-8-25(40-2)29-28(22)31(32,30(24)42-29)13-14-35(26)43(38,39)23-5-3-4-21(16-23)18-33/h3-9,11,15-16,19,24,26,30,37H,10,12-14,17H2,1-2H3/b9-6+/t24-,26-,30+,31+,32-/m1/s1
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7.30n/an/an/an/an/an/an/an/a



University of Tsukuba

Curated by ChEMBL


Assay Description
Antagonist activity at human OX1R expressed in CHOK1 cells assessed as inhibition of orexin A-induced intracellular calcium level preincubated for 15...


J Med Chem 60: 1018-1040 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01418
BindingDB Entry DOI: 10.7270/Q22N54JH
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM50230137
PNG
(CHEMBL4073714)
Show SMILES Cl.COc1ccc2C[C@H]3N(CC[C@@]45[C@@H](Oc1c24)[C@@H](CC[C@@]35O)N(C)C(=O)\C=C\c1ccoc1)S(=O)(=O)c1cccc(c1)N(C)C
Show InChI InChI=1S/C33H37N3O7S.ClH/c1-34(2)23-6-5-7-24(19-23)44(39,40)36-16-15-32-29-22-9-10-26(41-4)30(29)43-31(32)25(12-14-33(32,38)27(36)18-22)35(3)28(37)11-8-21-13-17-42-20-21;/h5-11,13,17,19-20,25,27,31,38H,12,14-16,18H2,1-4H3;1H/b11-8+;/t25-,27-,31+,32+,33-;/m1./s1
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7.30n/an/an/an/an/an/an/an/a



University of Tsukuba

Curated by ChEMBL


Assay Description
Antagonist activity at human OX1R expressed in CHOK1 cells assessed as inhibition of orexin A-induced intracellular calcium level preincubated for 15...


J Med Chem 60: 1018-1040 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01418
BindingDB Entry DOI: 10.7270/Q22N54JH
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM50526576
PNG
(CHEMBL4588327)
Show SMILES CN([C@H]1CC[C@@]2(O)[C@H]3CC4=C(CCCC4)[C@@]2(CCN3S(=O)(=O)c2ccccc2)C1)C(=O)\C=C\c1ccoc1
Show InChI InChI=1S/C30H36N2O5S/c1-31(28(33)12-11-22-14-18-37-21-22)24-13-15-30(34)27-19-23-7-5-6-10-26(23)29(30,20-24)16-17-32(27)38(35,36)25-8-3-2-4-9-25/h2-4,8-9,11-12,14,18,21,24,27,34H,5-7,10,13,15-17,19-20H2,1H3/b12-11+/t24-,27+,29+,30+/m0/s1
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7.5n/an/an/an/an/an/an/an/a



University of Tsukuba

Curated by ChEMBL


Assay Description
Antagonist activity at human OX1 receptor expressed in CHOK1 cells assessed as inhibition of orexin-A-induced calcium mobilization preincubated for 1...


Bioorg Med Chem 27: 1747-1758 (2019)

More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM50230154
PNG
(CHEMBL4097196 | US10377763, Example 15)
Show SMILES COc1ccc2C[C@H]3N(CC[C@@]45[C@@H](Oc1c24)[C@@H](CC[C@@]35O)N(C)C(=O)\C=C\c1ccoc1)S(=O)(=O)c1cccc(F)c1
Show InChI InChI=1S/C31H31FN2O7S/c1-33(26(35)9-6-19-11-15-40-18-19)23-10-12-31(36)25-16-20-7-8-24(39-2)28-27(20)30(31,29(23)41-28)13-14-34(25)42(37,38)22-5-3-4-21(32)17-22/h3-9,11,15,17-18,23,25,29,36H,10,12-14,16H2,1-2H3/b9-6+/t23-,25-,29+,30+,31-/m1/s1
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7.60n/an/an/an/an/an/an/an/a



University of Tsukuba

Curated by ChEMBL


Assay Description
Antagonist activity at human OX1R expressed in CHOK1 cells assessed as inhibition of orexin A-induced intracellular calcium level preincubated for 15...


J Med Chem 60: 1018-1040 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01418
BindingDB Entry DOI: 10.7270/Q22N54JH
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM50230031
PNG
(CHEMBL4080914)
Show SMILES COc1ccc2C[C@H]3N(CC[C@@]45[C@@H](Oc1c24)[C@@H](CC[C@@]35O)N(C)C(=O)\C=C\c1ccoc1)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C31H32N2O7S/c1-32(26(34)11-8-20-13-17-39-19-20)23-12-14-31(35)25-18-21-9-10-24(38-2)28-27(21)30(31,29(23)40-28)15-16-33(25)41(36,37)22-6-4-3-5-7-22/h3-11,13,17,19,23,25,29,35H,12,14-16,18H2,1-2H3/b11-8+/t23-,25-,29+,30+,31-/m1/s1
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8.10n/an/an/an/an/an/an/an/a



University of Tsukuba

Curated by ChEMBL


Assay Description
Antagonist activity at human OX1R expressed in CHOK1 cells assessed as inhibition of orexin A-induced intracellular Ca2+ release preincubated for 15 ...


Bioorg Med Chem Lett 27: 4176-4179 (2017)


Article DOI: 10.1016/j.bmcl.2017.07.011
BindingDB Entry DOI: 10.7270/Q2HQ42D7
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM50230031
PNG
(CHEMBL4080914)
Show SMILES COc1ccc2C[C@H]3N(CC[C@@]45[C@@H](Oc1c24)[C@@H](CC[C@@]35O)N(C)C(=O)\C=C\c1ccoc1)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C31H32N2O7S/c1-32(26(34)11-8-20-13-17-39-19-20)23-12-14-31(35)25-18-21-9-10-24(38-2)28-27(21)30(31,29(23)40-28)15-16-33(25)41(36,37)22-6-4-3-5-7-22/h3-11,13,17,19,23,25,29,35H,12,14-16,18H2,1-2H3/b11-8+/t23-,25-,29+,30+,31-/m1/s1
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8.10n/an/an/an/an/an/an/an/a



University of Tsukuba

Curated by ChEMBL


Assay Description
Antagonist activity at human OX1 receptor expressed in CHOK1 cells assessed as inhibition of orexin-A-induced calcium mobilization preincubated for 1...


Bioorg Med Chem 27: 1747-1758 (2019)

More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM50230031
PNG
(CHEMBL4080914)
Show SMILES COc1ccc2C[C@H]3N(CC[C@@]45[C@@H](Oc1c24)[C@@H](CC[C@@]35O)N(C)C(=O)\C=C\c1ccoc1)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C31H32N2O7S/c1-32(26(34)11-8-20-13-17-39-19-20)23-12-14-31(35)25-18-21-9-10-24(38-2)28-27(21)30(31,29(23)40-28)15-16-33(25)41(36,37)22-6-4-3-5-7-22/h3-11,13,17,19,23,25,29,35H,12,14-16,18H2,1-2H3/b11-8+/t23-,25-,29+,30+,31-/m1/s1
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8.10n/an/an/an/an/an/an/an/a



University of Tsukuba

Curated by ChEMBL


Assay Description
Antagonist activity at human OX1R expressed in CHOK1 cells assessed as inhibition of orexin A-induced intracellular Ca2+ release preincubated for 15 ...


Bioorg Med Chem Lett 28: 774-777 (2018)


BindingDB Entry DOI: 10.7270/Q2BK1G0R
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM50230031
PNG
(CHEMBL4080914)
Show SMILES COc1ccc2C[C@H]3N(CC[C@@]45[C@@H](Oc1c24)[C@@H](CC[C@@]35O)N(C)C(=O)\C=C\c1ccoc1)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C31H32N2O7S/c1-32(26(34)11-8-20-13-17-39-19-20)23-12-14-31(35)25-18-21-9-10-24(38-2)28-27(21)30(31,29(23)40-28)15-16-33(25)41(36,37)22-6-4-3-5-7-22/h3-11,13,17,19,23,25,29,35H,12,14-16,18H2,1-2H3/b11-8+/t23-,25-,29+,30+,31-/m1/s1
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8.10n/an/an/an/an/an/an/an/a



University of Tsukuba

Curated by ChEMBL


Assay Description
Antagonist activity at human OX1R expressed in CHOK1 cells assessed as inhibition of orexin A-induced intracellular calcium level preincubated for 15...


J Med Chem 60: 1018-1040 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01418
BindingDB Entry DOI: 10.7270/Q22N54JH
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM50230143
PNG
(CHEMBL4064075)
Show SMILES COc1ccc(cc1)S(=O)(=O)N1CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@]3(O)CC[C@H]4N(C)C(=O)\C=C\c1ccoc1)ccc5OC
Show InChI InChI=1S/C32H34N2O8S/c1-33(27(35)11-4-20-13-17-41-19-20)24-12-14-32(36)26-18-21-5-10-25(40-3)29-28(21)31(32,30(24)42-29)15-16-34(26)43(37,38)23-8-6-22(39-2)7-9-23/h4-11,13,17,19,24,26,30,36H,12,14-16,18H2,1-3H3/b11-4+/t24-,26-,30+,31+,32-/m1/s1
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9n/an/an/an/an/an/an/an/a



University of Tsukuba

Curated by ChEMBL


Assay Description
Antagonist activity at human OX1R expressed in CHOK1 cells assessed as inhibition of orexin A-induced intracellular calcium level preincubated for 15...


J Med Chem 60: 1018-1040 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01418
BindingDB Entry DOI: 10.7270/Q22N54JH
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM50526571
PNG
(CHEMBL4467858)
Show SMILES CN([C@H]1CC[C@@]2(O)[C@H]3Cc4ccccc4[C@@]2(CCN3S(=O)(=O)c2ccccc2)C1)C(=O)\C=C\c1ccoc1
Show InChI InChI=1S/C30H32N2O5S/c1-31(28(33)12-11-22-14-18-37-21-22)24-13-15-30(34)27-19-23-7-5-6-10-26(23)29(30,20-24)16-17-32(27)38(35,36)25-8-3-2-4-9-25/h2-12,14,18,21,24,27,34H,13,15-17,19-20H2,1H3/b12-11+/t24-,27+,29+,30+/m0/s1
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9.40n/an/an/an/an/an/an/an/a



University of Tsukuba

Curated by ChEMBL


Assay Description
Antagonist activity at human OX1 receptor expressed in CHOK1 cells assessed as inhibition of orexin-A-induced calcium mobilization preincubated for 1...


Bioorg Med Chem 27: 1747-1758 (2019)

More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM50522115
PNG
(CHEMBL4576764)
Show SMILES COc1ccc2C[C@H]([C@@H]3CC[C@H](C[C@@H]3c2c1)N(C)C(=O)\C=C\c1ccoc1)N(CC1CC1)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C33H38N2O5S/c1-34(33(36)15-10-24-16-17-40-22-24)26-12-14-29-31(19-26)30-20-27(39-2)13-11-25(30)18-32(29)35(21-23-8-9-23)41(37,38)28-6-4-3-5-7-28/h3-7,10-11,13,15-17,20,22-23,26,29,31-32H,8-9,12,14,18-19,21H2,1-2H3/b15-10+/t26-,29-,31+,32-/m1/s1
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>10n/an/an/an/an/an/an/an/a



University of Tsukuba

Curated by ChEMBL


Assay Description
Antagonist activity at human OX1R expressed in CHOK1 cells assessed as inhibition of orexin A-induced intracellular Ca2+ release preincubated for 15 ...


Bioorg Med Chem Lett 29: 2655-2658 (2019)

More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM50522114
PNG
(CHEMBL4525370)
Show SMILES COc1ccc2C[C@@H](N(CC3CC3)S(=O)(=O)c3ccccc3)[C@]3(O)CC[C@@H]([C@@H]4Oc1c2[C@H]34)N(C)C(=O)\C=C\c1ccoc1
Show InChI InChI=1S/C33H36N2O7S/c1-34(28(36)13-10-22-15-17-41-20-22)25-14-16-33(37)27(18-23-11-12-26(40-2)32-29(23)30(33)31(25)42-32)35(19-21-8-9-21)43(38,39)24-6-4-3-5-7-24/h3-7,10-13,15,17,20-21,25,27,30-31,37H,8-9,14,16,18-19H2,1-2H3/b13-10+/t25-,27+,30-,31-,33+/m0/s1
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>10n/an/an/an/an/an/an/an/a



University of Tsukuba

Curated by ChEMBL


Assay Description
Antagonist activity at human OX1R expressed in CHOK1 cells assessed as inhibition of orexin A-induced intracellular Ca2+ release preincubated for 15 ...


Bioorg Med Chem Lett 29: 2655-2658 (2019)

More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM50522120
PNG
(CHEMBL4586352)
Show SMILES COc1ccc2C[C@@H](N(CC3CC3)S(=O)(=O)c3ccccc3)[C@]3(O)CC[C@H](C[C@@H]3c2c1)N(C)C(=O)\C=C\c1ccoc1
Show InChI InChI=1S/C33H38N2O6S/c1-34(32(36)13-10-24-15-17-41-22-24)26-14-16-33(37)30(19-26)29-20-27(40-2)12-11-25(29)18-31(33)35(21-23-8-9-23)42(38,39)28-6-4-3-5-7-28/h3-7,10-13,15,17,20,22-23,26,30-31,37H,8-9,14,16,18-19,21H2,1-2H3/b13-10+/t26-,30-,31-,33+/m1/s1
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>10n/an/an/an/an/an/an/an/a



University of Tsukuba

Curated by ChEMBL


Assay Description
Antagonist activity at human OX2R expressed in CHOK1 cells assessed as inhibition of orexin A-induced intracellular Ca2+ release preincubated for 15 ...


Bioorg Med Chem Lett 29: 2655-2658 (2019)

More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM50522116
PNG
(CHEMBL4522393)
Show SMILES COc1ccc2C[C@H]([C@@H]3CC[C@@H]([C@@H]4Oc1c2[C@H]34)N(C)C(=O)\C=C\c1ccoc1)N(CC1CC1)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C33H36N2O6S/c1-34(29(36)15-10-22-16-17-40-20-22)26-13-12-25-27(18-23-11-14-28(39-2)33-30(23)31(25)32(26)41-33)35(19-21-8-9-21)42(37,38)24-6-4-3-5-7-24/h3-7,10-11,14-17,20-21,25-27,31-32H,8-9,12-13,18-19H2,1-2H3/b15-10+/t25-,26-,27+,31-,32-/m0/s1
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>10n/an/an/an/an/an/an/an/a



University of Tsukuba

Curated by ChEMBL


Assay Description
Antagonist activity at human OX1R expressed in CHOK1 cells assessed as inhibition of orexin A-induced intracellular Ca2+ release preincubated for 15 ...


Bioorg Med Chem Lett 29: 2655-2658 (2019)

More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM50522119
PNG
(CHEMBL4445041)
Show SMILES COc1ccc2C[C@@H](N(CC3CC3)S(=O)(=O)c3ccccc3)[C@]3(O)CC[C@@H](C[C@@H]3c2c1)N(C)C(=O)\C=C\c1ccoc1
Show InChI InChI=1S/C33H38N2O6S/c1-34(32(36)13-10-24-15-17-41-22-24)26-14-16-33(37)30(19-26)29-20-27(40-2)12-11-25(29)18-31(33)35(21-23-8-9-23)42(38,39)28-6-4-3-5-7-28/h3-7,10-13,15,17,20,22-23,26,30-31,37H,8-9,14,16,18-19,21H2,1-2H3/b13-10+/t26-,30+,31+,33-/m0/s1
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>10n/an/an/an/an/an/an/an/a



University of Tsukuba

Curated by ChEMBL


Assay Description
Antagonist activity at human OX2R expressed in CHOK1 cells assessed as inhibition of orexin A-induced intracellular Ca2+ release preincubated for 15 ...


Bioorg Med Chem Lett 29: 2655-2658 (2019)

More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM50522121
PNG
(CHEMBL4448527)
Show SMILES COc1ccc2C[C@H]([C@@H]3CC[C@@H](C[C@@H]3c2c1)N(C)C(=O)\C=C\c1ccoc1)N(CC1CC1)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C33H38N2O5S/c1-34(33(36)15-10-24-16-17-40-22-24)26-12-14-29-31(19-26)30-20-27(39-2)13-11-25(30)18-32(29)35(21-23-8-9-23)41(37,38)28-6-4-3-5-7-28/h3-7,10-11,13,15-17,20,22-23,26,29,31-32H,8-9,12,14,18-19,21H2,1-2H3/b15-10+/t26-,29+,31-,32+/m0/s1
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>10n/an/an/an/an/an/an/an/a



University of Tsukuba

Curated by ChEMBL


Assay Description
Antagonist activity at human OX2R expressed in CHOK1 cells assessed as inhibition of orexin A-induced intracellular Ca2+ release preincubated for 15 ...


Bioorg Med Chem Lett 29: 2655-2658 (2019)

More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM50522119
PNG
(CHEMBL4445041)
Show SMILES COc1ccc2C[C@@H](N(CC3CC3)S(=O)(=O)c3ccccc3)[C@]3(O)CC[C@@H](C[C@@H]3c2c1)N(C)C(=O)\C=C\c1ccoc1
Show InChI InChI=1S/C33H38N2O6S/c1-34(32(36)13-10-24-15-17-41-22-24)26-14-16-33(37)30(19-26)29-20-27(40-2)12-11-25(29)18-31(33)35(21-23-8-9-23)42(38,39)28-6-4-3-5-7-28/h3-7,10-13,15,17,20,22-23,26,30-31,37H,8-9,14,16,18-19,21H2,1-2H3/b13-10+/t26-,30+,31+,33-/m0/s1
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>10n/an/an/an/an/an/an/an/a



University of Tsukuba

Curated by ChEMBL


Assay Description
Antagonist activity at human OX1R expressed in CHOK1 cells assessed as inhibition of orexin A-induced intracellular Ca2+ release preincubated for 15 ...


Bioorg Med Chem Lett 29: 2655-2658 (2019)

More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM50522118
PNG
(CHEMBL4523024)
Show SMILES COc1ccc2C[C@@H](N(CC3CC3)S(=O)(=O)c3ccccc3)[C@]3(O)CC[C@H]([C@@H]4Oc1c2[C@H]34)N(C)C(=O)\C=C\c1ccoc1
Show InChI InChI=1S/C33H36N2O7S/c1-34(28(36)13-10-22-15-17-41-20-22)25-14-16-33(37)27(18-23-11-12-26(40-2)32-29(23)30(33)31(25)42-32)35(19-21-8-9-21)43(38,39)24-6-4-3-5-7-24/h3-7,10-13,15,17,20-21,25,27,30-31,37H,8-9,14,16,18-19H2,1-2H3/b13-10+/t25-,27-,30+,31+,33-/m1/s1
PDB

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>10n/an/an/an/an/an/an/an/a



University of Tsukuba

Curated by ChEMBL


Assay Description
Antagonist activity at human OX2R expressed in CHOK1 cells assessed as inhibition of orexin A-induced intracellular Ca2+ release preincubated for 15 ...


Bioorg Med Chem Lett 29: 2655-2658 (2019)

More data for this
Ligand-Target Pair
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