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Compile Data Set for Download or QSAR

Found 211 hits with Last Name = 'saitoh' and Initial = 't'   
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
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
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50260267
PNG
(CHEMBL2059382)
Show SMILES COc1ccc(\C=C2/C[C@@]3(O)[C@H]4Cc5ccc(O)c6O[C@@H](C2=O)[C@]3(CCN4CC2CC2)c56)cc1
Show InChI InChI=1S/C28H29NO5/c1-33-20-7-4-16(5-8-20)12-19-14-28(32)22-13-18-6-9-21(30)25-23(18)27(28,26(34-25)24(19)31)10-11-29(22)15-17-2-3-17/h4-9,12,17,22,26,30,32H,2-3,10-11,13-15H2,1H3/b19-12+/t22-,26+,27+,28-/m1/s1
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1.80n/an/an/an/an/an/an/an/a



University of Tsukuba

Curated by ChEMBL


Assay Description
Displacement of [3H]DPDPE from human delta opioid receptor expressed in CHO cell membranes by microbeta scintillation counting analysis


Bioorg Med Chem 25: 4375-4383 (2017)

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))
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))
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))
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))
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)

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))
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))
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)

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
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50260248
PNG
(CHEMBL4092119)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)C(=O)\C(C[C@@]35O)=C\c1ccc(I)cc1
Show InChI InChI=1S/C27H26INO4/c28-19-6-3-15(4-7-19)11-18-13-27(32)21-12-17-5-8-20(30)24-22(17)26(27,25(33-24)23(18)31)9-10-29(21)14-16-1-2-16/h3-8,11,16,21,25,30,32H,1-2,9-10,12-14H2/b18-11+/t21-,25+,26+,27-/m1/s1
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2.20n/an/an/an/an/an/an/an/a



University of Tsukuba

Curated by ChEMBL


Assay Description
Displacement of [3H]DPDPE from human delta opioid receptor expressed in CHO cell membranes by microbeta scintillation counting analysis


Bioorg Med Chem 25: 4375-4383 (2017)

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
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50454798
PNG
(7-Benzylidenenaltrexone | BNTX)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)C(=O)\C(C[C@@]35O)=C\c1ccccc1
Show InChI InChI=1S/C27H27NO4/c29-20-9-8-18-13-21-27(31)14-19(12-16-4-2-1-3-5-16)23(30)25-26(27,22(18)24(20)32-25)10-11-28(21)15-17-6-7-17/h1-5,8-9,12,17,21,25,29,31H,6-7,10-11,13-15H2/b19-12+/t21-,25+,26+,27-/m1/s1
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2.80n/an/an/an/an/an/an/an/a



University of Tsukuba

Curated by ChEMBL


Assay Description
Inhibitory activity against binding of Fibrinogen to thrombocyte alpha IIb beta-3 integrin


Bioorg Med Chem 25: 4375-4383 (2017)

More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50260257
PNG
(CHEMBL4105306)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)C(=O)\C(C[C@@]35O)=C\c1ccccc1F
Show InChI InChI=1S/C27H26FNO4/c28-19-4-2-1-3-16(19)11-18-13-27(32)21-12-17-7-8-20(30)24-22(17)26(27,25(33-24)23(18)31)9-10-29(21)14-15-5-6-15/h1-4,7-8,11,15,21,25,30,32H,5-6,9-10,12-14H2/b18-11+/t21-,25+,26+,27-/m1/s1
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2.90n/an/an/an/an/an/an/an/a



University of Tsukuba

Curated by ChEMBL


Assay Description
Displacement of [3H]DPDPE from human delta opioid receptor expressed in CHO cell membranes by microbeta scintillation counting analysis


Bioorg Med Chem 25: 4375-4383 (2017)

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
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50260244
PNG
(CHEMBL3632690)
Show SMILES CN(C)c1ccc(\C=C2/C[C@@]3(O)[C@H]4Cc5ccc(O)c6O[C@@H](C2=O)[C@]3(CCN4CC2CC2)c56)cc1
Show InChI InChI=1S/C29H32N2O4/c1-30(2)21-8-5-17(6-9-21)13-20-15-29(34)23-14-19-7-10-22(32)26-24(19)28(29,27(35-26)25(20)33)11-12-31(23)16-18-3-4-18/h5-10,13,18,23,27,32,34H,3-4,11-12,14-16H2,1-2H3/b20-13+/t23-,27+,28+,29-/m1/s1
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3.70n/an/an/an/an/an/an/an/a



University of Tsukuba

Curated by ChEMBL


Assay Description
Displacement of [3H]DPDPE from human delta opioid receptor expressed in CHO cell membranes by microbeta scintillation counting analysis


Bioorg Med Chem 25: 4375-4383 (2017)

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))
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))
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
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50260242
PNG
(CHEMBL4071324)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)C(=O)\C(C[C@@]35O)=C\c1ccc(Br)cc1
Show InChI InChI=1S/C27H26BrNO4/c28-19-6-3-15(4-7-19)11-18-13-27(32)21-12-17-5-8-20(30)24-22(17)26(27,25(33-24)23(18)31)9-10-29(21)14-16-1-2-16/h3-8,11,16,21,25,30,32H,1-2,9-10,12-14H2/b18-11+/t21-,25+,26+,27-/m1/s1
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4.20n/an/an/an/an/an/an/an/a



University of Tsukuba

Curated by ChEMBL


Assay Description
Inhibitory activity against Coagulation factor X


Bioorg Med Chem 25: 4375-4383 (2017)

More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50260242
PNG
(CHEMBL4071324)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)C(=O)\C(C[C@@]35O)=C\c1ccc(Br)cc1
Show InChI InChI=1S/C27H26BrNO4/c28-19-6-3-15(4-7-19)11-18-13-27(32)21-12-17-5-8-20(30)24-22(17)26(27,25(33-24)23(18)31)9-10-29(21)14-16-1-2-16/h3-8,11,16,21,25,30,32H,1-2,9-10,12-14H2/b18-11+/t21-,25+,26+,27-/m1/s1
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5n/an/an/an/an/an/an/an/a



University of Tsukuba

Curated by ChEMBL


Assay Description
Inhibitory activity against Coagulation factor X


Bioorg Med Chem 25: 4375-4383 (2017)

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))
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
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50260267
PNG
(CHEMBL2059382)
Show SMILES COc1ccc(\C=C2/C[C@@]3(O)[C@H]4Cc5ccc(O)c6O[C@@H](C2=O)[C@]3(CCN4CC2CC2)c56)cc1
Show InChI InChI=1S/C28H29NO5/c1-33-20-7-4-16(5-8-20)12-19-14-28(32)22-13-18-6-9-21(30)25-23(18)27(28,26(34-25)24(19)31)10-11-29(22)15-17-2-3-17/h4-9,12,17,22,26,30,32H,2-3,10-11,13-15H2,1H3/b19-12+/t22-,26+,27+,28-/m1/s1
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5.20n/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 microbeta scintillation counting analysis


Bioorg Med Chem 25: 4375-4383 (2017)

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
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50260243
PNG
(CHEMBL4070277)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)C(=O)\C(C[C@@]35O)=C\c1ccc(Cl)cc1
Show InChI InChI=1S/C27H26ClNO4/c28-19-6-3-15(4-7-19)11-18-13-27(32)21-12-17-5-8-20(30)24-22(17)26(27,25(33-24)23(18)31)9-10-29(21)14-16-1-2-16/h3-8,11,16,21,25,30,32H,1-2,9-10,12-14H2/b18-11+/t21-,25+,26+,27-/m1/s1
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6.10n/an/an/an/an/an/an/an/a



University of Tsukuba

Curated by ChEMBL


Assay Description
Inhibitory activity against Coagulation factor X


Bioorg Med Chem 25: 4375-4383 (2017)

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))
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))
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))
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))
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))
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 28: 774-777 (2018)

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)

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
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50260243
PNG
(CHEMBL4070277)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)C(=O)\C(C[C@@]35O)=C\c1ccc(Cl)cc1
Show InChI InChI=1S/C27H26ClNO4/c28-19-6-3-15(4-7-19)11-18-13-27(32)21-12-17-5-8-20(30)24-22(17)26(27,25(33-24)23(18)31)9-10-29(21)14-16-1-2-16/h3-8,11,16,21,25,30,32H,1-2,9-10,12-14H2/b18-11+/t21-,25+,26+,27-/m1/s1
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8.20n/an/an/an/an/an/an/an/a



University of Tsukuba

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin


Bioorg Med Chem 25: 4375-4383 (2017)

More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50260249
PNG
(CHEMBL4081053)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)C(=O)\C(C[C@@]35O)=C\c1cccc(F)c1
Show InChI InChI=1S/C27H26FNO4/c28-19-3-1-2-16(11-19)10-18-13-27(32)21-12-17-6-7-20(30)24-22(17)26(27,25(33-24)23(18)31)8-9-29(21)14-15-4-5-15/h1-3,6-7,10-11,15,21,25,30,32H,4-5,8-9,12-14H2/b18-10+/t21-,25+,26+,27-/m1/s1
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8.40n/an/an/an/an/an/an/an/a



University of Tsukuba

Curated by ChEMBL


Assay Description
Displacement of [3H]DPDPE from human delta opioid receptor expressed in CHO cell membranes by microbeta scintillation counting analysis


Bioorg Med Chem 25: 4375-4383 (2017)

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
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50260249
PNG
(CHEMBL4081053)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)C(=O)\C(C[C@@]35O)=C\c1cccc(F)c1
Show InChI InChI=1S/C27H26FNO4/c28-19-3-1-2-16(11-19)10-18-13-27(32)21-12-17-6-7-20(30)24-22(17)26(27,25(33-24)23(18)31)8-9-29(21)14-15-4-5-15/h1-3,6-7,10-11,15,21,25,30,32H,4-5,8-9,12-14H2/b18-10+/t21-,25+,26+,27-/m1/s1
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11n/an/an/an/an/an/an/an/a



University of Tsukuba

Curated by ChEMBL


Assay Description
Inhibitory activity against binding of Fibrinogen to thrombocyte alpha IIb beta-3 integrin


Bioorg Med Chem 25: 4375-4383 (2017)

More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50454798
PNG
(7-Benzylidenenaltrexone | BNTX)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)C(=O)\C(C[C@@]35O)=C\c1ccccc1
Show InChI InChI=1S/C27H27NO4/c29-20-9-8-18-13-21-27(31)14-19(12-16-4-2-1-3-5-16)23(30)25-26(27,22(18)24(20)32-25)10-11-28(21)15-17-6-7-17/h1-5,8-9,12,17,21,25,29,31H,6-7,10-11,13-15H2/b19-12+/t21-,25+,26+,27-/m1/s1
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11n/an/an/an/an/an/an/an/a



University of Tsukuba

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin


Bioorg Med Chem 25: 4375-4383 (2017)

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


(Homo sapiens (Human))
BDBM50269655
PNG
(CHEMBL4098948)
Show SMILES COc1ccc2C[C@H]3N(CC[C@@]4(C[C@H](CC[C@@]34O)N(C)C(=O)\C=C\c3ccoc3)c2c1)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C31H34N2O6S/c1-32(29(34)11-8-22-13-17-39-21-22)24-12-14-31(35)28-18-23-9-10-25(38-2)19-27(23)30(31,20-24)15-16-33(28)40(36,37)26-6-4-3-5-7-26/h3-11,13,17,19,21,24,28,35H,12,14-16,18,20H2,1-2H3/b11-8+/t24-,28+,30+,31+/m0/s1
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11n/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)

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


(Homo sapiens (Human))
BDBM50230133
PNG
(CHEMBL4067292 | US10377763, Example 28)
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)C1CC1
Show InChI InChI=1S/C28H32N2O7S/c1-29(23(31)8-3-17-10-14-36-16-17)20-9-11-28(32)22-15-18-4-7-21(35-2)25-24(18)27(28,26(20)37-25)12-13-30(22)38(33,34)19-5-6-19/h3-4,7-8,10,14,16,19-20,22,26,32H,5-6,9,11-13,15H2,1-2H3/b8-3+/t20-,22-,26+,27+,28-/m1/s1
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12n/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))
BDBM50230033
PNG
(CHEMBL4062717 | US10377763, Example 34)
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)C1CC1
Show InChI InChI=1S/C29H32N2O6/c1-30(23(32)8-3-17-10-14-36-16-17)20-9-11-29(34)22-15-19-6-7-21(35-2)25-24(19)28(29,26(20)37-25)12-13-31(22)27(33)18-4-5-18/h3,6-8,10,14,16,18,20,22,26,34H,4-5,9,11-13,15H2,1-2H3/b8-3+/t20-,22-,26+,28+,29-/m1/s1
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12n/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
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