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Compile Data Set for Download or QSAR

Found 742 hits with Last Name = 'yamada' and Initial = 'm'   
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
Delta-type opioid receptor


(MOUSE)
BDBM50010652
PNG
(CHEMBL3264742)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@]45[C@@H]6[C@@H]7O[C@]34CC[C@@]6(OCOc1c25)N(Cc1ccccc1)C7=O
Show InChI InChI=1/C30H32N2O5/c33-21-9-8-20-14-22-29-10-11-30-26(25(37-29)27(34)32(30)16-18-4-2-1-3-5-18)28(29,23(20)24(21)35-17-36-30)12-13-31(22)15-19-6-7-19/h1-5,8-9,19,22,25-26,33H,6-7,10-17H2/t22-,25+,26+,28+,29-,30+/s2
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0.313n/an/an/an/an/an/an/an/a



Kitasato University

Curated by ChEMBL


Assay Description
Displacement of [3H]DPDPE from delta opioid receptor in mouse whole brain cerebellum membrane


ACS Med Chem Lett 5: 368-72 (2014)


Article DOI: 10.1021/ml400491k
BindingDB Entry DOI: 10.7270/Q2GF0W23
More data for this
Ligand-Target Pair
Serotonin 3a (5-HT3a)/3b (5-HT3b) receptor


(Rattus norvegicus-RAT)
BDBM50449636
PNG
(BRL-43694 | GRANISETRON | Kytril | LY-278584 | San...)
Show SMILES CN1[C@H]2CCC[C@@H]1C[C@H](C2)NC(=O)c1nn(C)c2ccccc12
Show InChI InChI=1/C18H24N4O/c1-21-13-6-5-7-14(21)11-12(10-13)19-18(23)17-15-8-3-4-9-16(15)22(2)20-17/h3-4,8-9,12-14H,5-7,10-11H2,1-2H3,(H,19,23)/t12-,13-,14+
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0.5n/an/an/an/an/an/an/an/a



Pharmaceutical Research Center

Curated by ChEMBL


Assay Description
Binding affinity for 5-hydroxytryptamine 3 receptor was determined by measuring displacement of [3H]GR-65630 from rat brain cortices


J Med Chem 41: 3015-21 (1998)


Article DOI: 10.1021/jm9801004
BindingDB Entry DOI: 10.7270/Q20P10Q9
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(MOUSE)
BDBM50010658
PNG
(CHEMBL3264747)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@]45[C@@H]6[C@@H]7O[C@]34CC[C@@]6(OCOc1c25)N(C7=O)c1ccccc1
Show InChI InChI=1/C29H30N2O5/c32-20-9-8-18-14-21-28-10-11-29-25(24(36-28)26(33)31(29)19-4-2-1-3-5-19)27(28,22(18)23(20)34-16-35-29)12-13-30(21)15-17-6-7-17/h1-5,8-9,17,21,24-25,32H,6-7,10-16H2/t21-,24+,25+,27+,28-,29+/s2
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0.534n/an/an/an/an/an/an/an/a



Kitasato University

Curated by ChEMBL


Assay Description
Displacement of [3H]DPDPE from delta opioid receptor in mouse whole brain cerebellum membrane


ACS Med Chem Lett 5: 368-72 (2014)


Article DOI: 10.1021/ml400491k
BindingDB Entry DOI: 10.7270/Q2GF0W23
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(MOUSE)
BDBM50039029
PNG
((+)-4-((alpha R)-((2S,5R)-4-allyl-2,5-dimethylpipe...)
Show SMILES CCN(CC)C(=O)c1ccc(cc1)[C@@H](N1C[C@@H](C)N(CC=C)C[C@@H]1C)c1cccc(OC)c1
Show InChI InChI=1/C28H39N3O2/c1-7-17-30-19-22(5)31(20-21(30)4)27(25-11-10-12-26(18-25)33-6)23-13-15-24(16-14-23)28(32)29(8-2)9-3/h7,10-16,18,21-22,27H,1,8-9,17,19-20H2,2-6H3/t21-,22+,27-/s2
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1n/an/an/an/an/an/an/an/a



Kitasato University

Curated by ChEMBL


Assay Description
Displacement of [3H]DPDPE from delta opioid receptor in mouse whole brain cerebellum membrane


ACS Med Chem Lett 5: 368-72 (2014)


Article DOI: 10.1021/ml400491k
BindingDB Entry DOI: 10.7270/Q2GF0W23
More data for this
Ligand-Target Pair
Serotonin 3a (5-HT3a)/3b (5-HT3b) receptor


(Rattus norvegicus-RAT)
BDBM50066000
PNG
(5-Chloro-7-methyl-2-(4-methyl-[1,4]diazepan-1-yl)-...)
Show SMILES CN1CCCN(CC1)c1nc2cc(Cl)cc(C)c2o1
Show InChI InChI=1S/C14H18ClN3O/c1-10-8-11(15)9-12-13(10)19-14(16-12)18-5-3-4-17(2)6-7-18/h8-9H,3-7H2,1-2H3
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1.10n/an/an/an/an/an/an/an/a



Pharmaceutical Research Center

Curated by ChEMBL


Assay Description
Binding affinity for 5-hydroxytryptamine 3 receptor was determined by measuring displacement of [3H]GR-65630 from rat brain cortices


J Med Chem 41: 3015-21 (1998)


Article DOI: 10.1021/jm9801004
BindingDB Entry DOI: 10.7270/Q20P10Q9
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(MOUSE)
BDBM50010659
PNG
(CHEMBL3264748)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@]45[C@@H]6[C@@H]7O[C@]34CC[C@@]6(OCOc1c25)N(CCc1ccccc1)C7=O
Show InChI InChI=1/C31H34N2O5/c34-22-9-8-21-16-23-30-11-12-31-27(26(38-30)28(35)33(31)14-10-19-4-2-1-3-5-19)29(30,24(21)25(22)36-18-37-31)13-15-32(23)17-20-6-7-20/h1-5,8-9,20,23,26-27,34H,6-7,10-18H2/t23-,26+,27+,29+,30-,31+/s2
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1.20n/an/an/an/an/an/an/an/a



Kitasato University

Curated by ChEMBL


Assay Description
Displacement of [3H]DPDPE from delta opioid receptor in mouse whole brain cerebellum membrane


ACS Med Chem Lett 5: 368-72 (2014)


Article DOI: 10.1021/ml400491k
BindingDB Entry DOI: 10.7270/Q2GF0W23
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(MOUSE)
BDBM50010656
PNG
(CHEMBL3264745)
Show SMILES Oc1ccc2C[C@H]3N(CC=C)CC[C@]45[C@@H]6[C@@H]7O[C@]34CC[C@@]6(OCOc1c25)N(Cc1ccccc1)C7=O
Show InChI InChI=1/C29H30N2O5/c1-2-13-30-14-12-27-22-19-8-9-20(32)23(22)34-17-35-29-11-10-28(27,21(30)15-19)36-24(25(27)29)26(33)31(29)16-18-6-4-3-5-7-18/h2-9,21,24-25,32H,1,10-17H2/t21-,24+,25+,27+,28-,29+/s2
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1.20n/an/an/an/an/an/an/an/a



Kitasato University

Curated by ChEMBL


Assay Description
Displacement of [3H]DPDPE from delta opioid receptor in mouse whole brain cerebellum membrane


ACS Med Chem Lett 5: 368-72 (2014)


Article DOI: 10.1021/ml400491k
BindingDB Entry DOI: 10.7270/Q2GF0W23
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50010658
PNG
(CHEMBL3264747)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@]45[C@@H]6[C@@H]7O[C@]34CC[C@@]6(OCOc1c25)N(C7=O)c1ccccc1
Show InChI InChI=1/C29H30N2O5/c32-20-9-8-18-14-21-28-10-11-29-25(24(36-28)26(33)31(29)19-4-2-1-3-5-19)27(28,22(18)23(20)34-16-35-29)12-13-30(21)15-17-6-7-17/h1-5,8-9,17,21,24-25,32H,6-7,10-16H2/t21-,24+,25+,27+,28-,29+/s2
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1.70n/an/an/an/an/an/an/an/a



Kitasato University

Curated by ChEMBL


Assay Description
Displacement of [3H]U69593 from kappa opioid receptor in guinea pig cerebellum membrane


ACS Med Chem Lett 5: 368-72 (2014)


Article DOI: 10.1021/ml400491k
BindingDB Entry DOI: 10.7270/Q2GF0W23
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(MOUSE)
BDBM50010659
PNG
(CHEMBL3264748)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@]45[C@@H]6[C@@H]7O[C@]34CC[C@@]6(OCOc1c25)N(CCc1ccccc1)C7=O
Show InChI InChI=1/C31H34N2O5/c34-22-9-8-21-16-23-30-11-12-31-27(26(38-30)28(35)33(31)14-10-19-4-2-1-3-5-19)29(30,24(21)25(22)36-18-37-31)13-15-32(23)17-20-6-7-20/h1-5,8-9,20,23,26-27,34H,6-7,10-18H2/t23-,26+,27+,29+,30-,31+/s2
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1.80n/an/an/an/an/an/an/an/a



Kitasato University

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from mu opioid receptor in mouse whole brain cerebellum membrane


ACS Med Chem Lett 5: 368-72 (2014)


Article DOI: 10.1021/ml400491k
BindingDB Entry DOI: 10.7270/Q2GF0W23
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(MOUSE)
BDBM50010653
PNG
(CHEMBL3264743)
Show SMILES CN1CC[C@]23[C@@H]4[C@@H]5O[C@@]22CC[C@@]4(OCOc4c(O)ccc(C[C@@H]12)c34)N(Cc1ccccc1)C5=O
Show InChI InChI=1/C27H28N2O5/c1-28-12-11-25-20-17-7-8-18(30)21(20)32-15-33-27-10-9-26(25,19(28)13-17)34-22(23(25)27)24(31)29(27)14-16-5-3-2-4-6-16/h2-8,19,22-23,30H,9-15H2,1H3/t19-,22+,23+,25+,26-,27+/s2
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1.90n/an/an/an/an/an/an/an/a



Kitasato University

Curated by ChEMBL


Assay Description
Displacement of [3H]DPDPE from delta opioid receptor in mouse whole brain cerebellum membrane


ACS Med Chem Lett 5: 368-72 (2014)


Article DOI: 10.1021/ml400491k
BindingDB Entry DOI: 10.7270/Q2GF0W23
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50010659
PNG
(CHEMBL3264748)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@]45[C@@H]6[C@@H]7O[C@]34CC[C@@]6(OCOc1c25)N(CCc1ccccc1)C7=O
Show InChI InChI=1/C31H34N2O5/c34-22-9-8-21-16-23-30-11-12-31-27(26(38-30)28(35)33(31)14-10-19-4-2-1-3-5-19)29(30,24(21)25(22)36-18-37-31)13-15-32(23)17-20-6-7-20/h1-5,8-9,20,23,26-27,34H,6-7,10-18H2/t23-,26+,27+,29+,30-,31+/s2
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1.90n/an/an/an/an/an/an/an/a



Kitasato University

Curated by ChEMBL


Assay Description
Displacement of [3H]U69593 from kappa opioid receptor in guinea pig cerebellum membrane


ACS Med Chem Lett 5: 368-72 (2014)


Article DOI: 10.1021/ml400491k
BindingDB Entry DOI: 10.7270/Q2GF0W23
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(MOUSE)
BDBM50010657
PNG
(CHEMBL3264746)
Show SMILES Oc1ccc2C[C@H]3N(CCc4ccccc4)CC[C@]45[C@@H]6[C@@H]7O[C@]34CC[C@@]6(OCOc1c25)N(Cc1ccccc1)C7=O
Show InChI InChI=1/C34H34N2O5/c37-25-12-11-24-19-26-33-14-15-34-30(29(41-33)31(38)36(34)20-23-9-5-2-6-10-23)32(33,27(24)28(25)39-21-40-34)16-18-35(26)17-13-22-7-3-1-4-8-22/h1-12,26,29-30,37H,13-21H2/t26-,29+,30+,32+,33-,34+/s2
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2.60n/an/an/an/an/an/an/an/a



Kitasato University

Curated by ChEMBL


Assay Description
Displacement of [3H]DPDPE from delta opioid receptor in mouse whole brain cerebellum membrane


ACS Med Chem Lett 5: 368-72 (2014)


Article DOI: 10.1021/ml400491k
BindingDB Entry DOI: 10.7270/Q2GF0W23
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(MOUSE)
BDBM50010652
PNG
(CHEMBL3264742)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@]45[C@@H]6[C@@H]7O[C@]34CC[C@@]6(OCOc1c25)N(Cc1ccccc1)C7=O
Show InChI InChI=1/C30H32N2O5/c33-21-9-8-20-14-22-29-10-11-30-26(25(37-29)27(34)32(30)16-18-4-2-1-3-5-18)28(29,23(20)24(21)35-17-36-30)12-13-31(22)15-19-6-7-19/h1-5,8-9,19,22,25-26,33H,6-7,10-17H2/t22-,25+,26+,28+,29-,30+/s2
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3.10n/an/an/an/an/an/an/an/a



Kitasato University

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from mu opioid receptor in mouse whole brain cerebellum membrane


ACS Med Chem Lett 5: 368-72 (2014)


Article DOI: 10.1021/ml400491k
BindingDB Entry DOI: 10.7270/Q2GF0W23
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(MOUSE)
BDBM50010658
PNG
(CHEMBL3264747)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@]45[C@@H]6[C@@H]7O[C@]34CC[C@@]6(OCOc1c25)N(C7=O)c1ccccc1
Show InChI InChI=1/C29H30N2O5/c32-20-9-8-18-14-21-28-10-11-29-25(24(36-28)26(33)31(29)19-4-2-1-3-5-19)27(28,22(18)23(20)34-16-35-29)12-13-30(21)15-17-6-7-17/h1-5,8-9,17,21,24-25,32H,6-7,10-16H2/t21-,24+,25+,27+,28-,29+/s2
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4.60n/an/an/an/an/an/an/an/a



Kitasato University

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from mu opioid receptor in mouse whole brain cerebellum membrane


ACS Med Chem Lett 5: 368-72 (2014)


Article DOI: 10.1021/ml400491k
BindingDB Entry DOI: 10.7270/Q2GF0W23
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50010652
PNG
(CHEMBL3264742)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@]45[C@@H]6[C@@H]7O[C@]34CC[C@@]6(OCOc1c25)N(Cc1ccccc1)C7=O
Show InChI InChI=1/C30H32N2O5/c33-21-9-8-20-14-22-29-10-11-30-26(25(37-29)27(34)32(30)16-18-4-2-1-3-5-18)28(29,23(20)24(21)35-17-36-30)12-13-31(22)15-19-6-7-19/h1-5,8-9,19,22,25-26,33H,6-7,10-17H2/t22-,25+,26+,28+,29-,30+/s2
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5.10n/an/an/an/an/an/an/an/a



Kitasato University

Curated by ChEMBL


Assay Description
Displacement of [3H]U69593 from kappa opioid receptor in guinea pig cerebellum membrane


ACS Med Chem Lett 5: 368-72 (2014)


Article DOI: 10.1021/ml400491k
BindingDB Entry DOI: 10.7270/Q2GF0W23
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(MOUSE)
BDBM50010654
PNG
(CHEMBL3264744)
Show SMILES CC(C)CN1CC[C@]23[C@@H]4[C@@H]5O[C@@]22CC[C@@]4(OCOc4c(O)ccc(C[C@@H]12)c34)N(Cc1ccccc1)C5=O
Show InChI InChI=1/C30H34N2O5/c1-18(2)15-31-13-12-28-23-20-8-9-21(33)24(23)35-17-36-30-11-10-29(28,22(31)14-20)37-25(26(28)30)27(34)32(30)16-19-6-4-3-5-7-19/h3-9,18,22,25-26,33H,10-17H2,1-2H3/t22-,25+,26+,28+,29-,30+/s2
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7n/an/an/an/an/an/an/an/a



Kitasato University

Curated by ChEMBL


Assay Description
Displacement of [3H]DPDPE from delta opioid receptor in mouse whole brain cerebellum membrane


ACS Med Chem Lett 5: 368-72 (2014)


Article DOI: 10.1021/ml400491k
BindingDB Entry DOI: 10.7270/Q2GF0W23
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(MOUSE)
BDBM50010653
PNG
(CHEMBL3264743)
Show SMILES CN1CC[C@]23[C@@H]4[C@@H]5O[C@@]22CC[C@@]4(OCOc4c(O)ccc(C[C@@H]12)c34)N(Cc1ccccc1)C5=O
Show InChI InChI=1/C27H28N2O5/c1-28-12-11-25-20-17-7-8-18(30)21(20)32-15-33-27-10-9-26(25,19(28)13-17)34-22(23(25)27)24(31)29(27)14-16-5-3-2-4-6-16/h2-8,19,22-23,30H,9-15H2,1H3/t19-,22+,23+,25+,26-,27+/s2
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23n/an/an/an/an/an/an/an/a



Kitasato University

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from mu opioid receptor in mouse whole brain cerebellum membrane


ACS Med Chem Lett 5: 368-72 (2014)


Article DOI: 10.1021/ml400491k
BindingDB Entry DOI: 10.7270/Q2GF0W23
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(MOUSE)
BDBM50010657
PNG
(CHEMBL3264746)
Show SMILES Oc1ccc2C[C@H]3N(CCc4ccccc4)CC[C@]45[C@@H]6[C@@H]7O[C@]34CC[C@@]6(OCOc1c25)N(Cc1ccccc1)C7=O
Show InChI InChI=1/C34H34N2O5/c37-25-12-11-24-19-26-33-14-15-34-30(29(41-33)31(38)36(34)20-23-9-5-2-6-10-23)32(33,27(24)28(25)39-21-40-34)16-18-35(26)17-13-22-7-3-1-4-8-22/h1-12,26,29-30,37H,13-21H2/t26-,29+,30+,32+,33-,34+/s2
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46n/an/an/an/an/an/an/an/a



Kitasato University

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from mu opioid receptor in mouse whole brain cerebellum membrane


ACS Med Chem Lett 5: 368-72 (2014)


Article DOI: 10.1021/ml400491k
BindingDB Entry DOI: 10.7270/Q2GF0W23
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(MOUSE)
BDBM50010651
PNG
(CHEMBL3264741)
Show SMILES COc1ccc2C[C@H]3N(CC4CC4)CC[C@@]4([C@@H]5[C@@H]6O[C@]34CC[C@@]5(O)N(Cc3ccccc3)C6=O)c2c1O
Show InChI InChI=1/C30H34N2O5/c1-36-21-10-9-20-15-22-29-11-12-30(35)26(25(37-29)27(34)32(30)17-18-5-3-2-4-6-18)28(29,23(20)24(21)33)13-14-31(22)16-19-7-8-19/h2-6,9-10,19,22,25-26,33,35H,7-8,11-17H2,1H3/t22-,25+,26+,28+,29-,30+/s2
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48n/an/an/an/an/an/an/an/a



Kitasato University

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from mu opioid receptor in mouse whole brain cerebellum membrane


ACS Med Chem Lett 5: 368-72 (2014)


Article DOI: 10.1021/ml400491k
BindingDB Entry DOI: 10.7270/Q2GF0W23
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50010656
PNG
(CHEMBL3264745)
Show SMILES Oc1ccc2C[C@H]3N(CC=C)CC[C@]45[C@@H]6[C@@H]7O[C@]34CC[C@@]6(OCOc1c25)N(Cc1ccccc1)C7=O
Show InChI InChI=1/C29H30N2O5/c1-2-13-30-14-12-27-22-19-8-9-20(32)23(22)34-17-35-29-11-10-28(27,21(30)15-19)36-24(25(27)29)26(33)31(29)16-18-6-4-3-5-7-18/h2-9,21,24-25,32H,1,10-17H2/t21-,24+,25+,27+,28-,29+/s2
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57n/an/an/an/an/an/an/an/a



Kitasato University

Curated by ChEMBL


Assay Description
Displacement of [3H]U69593 from kappa opioid receptor in guinea pig cerebellum membrane


ACS Med Chem Lett 5: 368-72 (2014)


Article DOI: 10.1021/ml400491k
BindingDB Entry DOI: 10.7270/Q2GF0W23
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(MOUSE)
BDBM50010656
PNG
(CHEMBL3264745)
Show SMILES Oc1ccc2C[C@H]3N(CC=C)CC[C@]45[C@@H]6[C@@H]7O[C@]34CC[C@@]6(OCOc1c25)N(Cc1ccccc1)C7=O
Show InChI InChI=1/C29H30N2O5/c1-2-13-30-14-12-27-22-19-8-9-20(32)23(22)34-17-35-29-11-10-28(27,21(30)15-19)36-24(25(27)29)26(33)31(29)16-18-6-4-3-5-7-18/h2-9,21,24-25,32H,1,10-17H2/t21-,24+,25+,27+,28-,29+/s2
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68n/an/an/an/an/an/an/an/a



Kitasato University

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from mu opioid receptor in mouse whole brain cerebellum membrane


ACS Med Chem Lett 5: 368-72 (2014)


Article DOI: 10.1021/ml400491k
BindingDB Entry DOI: 10.7270/Q2GF0W23
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50010654
PNG
(CHEMBL3264744)
Show SMILES CC(C)CN1CC[C@]23[C@@H]4[C@@H]5O[C@@]22CC[C@@]4(OCOc4c(O)ccc(C[C@@H]12)c34)N(Cc1ccccc1)C5=O
Show InChI InChI=1/C30H34N2O5/c1-18(2)15-31-13-12-28-23-20-8-9-21(33)24(23)35-17-36-30-11-10-29(28,22(31)14-20)37-25(26(28)30)27(34)32(30)16-19-6-4-3-5-7-19/h3-9,18,22,25-26,33H,10-17H2,1-2H3/t22-,25+,26+,28+,29-,30+/s2
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119n/an/an/an/an/an/an/an/a



Kitasato University

Curated by ChEMBL


Assay Description
Displacement of [3H]U69593 from kappa opioid receptor in guinea pig cerebellum membrane


ACS Med Chem Lett 5: 368-72 (2014)


Article DOI: 10.1021/ml400491k
BindingDB Entry DOI: 10.7270/Q2GF0W23
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(MOUSE)
BDBM50010651
PNG
(CHEMBL3264741)
Show SMILES COc1ccc2C[C@H]3N(CC4CC4)CC[C@@]4([C@@H]5[C@@H]6O[C@]34CC[C@@]5(O)N(Cc3ccccc3)C6=O)c2c1O
Show InChI InChI=1/C30H34N2O5/c1-36-21-10-9-20-15-22-29-11-12-30(35)26(25(37-29)27(34)32(30)17-18-5-3-2-4-6-18)28(29,23(20)24(21)33)13-14-31(22)16-19-7-8-19/h2-6,9-10,19,22,25-26,33,35H,7-8,11-17H2,1H3/t22-,25+,26+,28+,29-,30+/s2
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175n/an/an/an/an/an/an/an/a



Kitasato University

Curated by ChEMBL


Assay Description
Displacement of [3H]DPDPE from delta opioid receptor in mouse whole brain cerebellum membrane


ACS Med Chem Lett 5: 368-72 (2014)


Article DOI: 10.1021/ml400491k
BindingDB Entry DOI: 10.7270/Q2GF0W23
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(MOUSE)
BDBM50010654
PNG
(CHEMBL3264744)
Show SMILES CC(C)CN1CC[C@]23[C@@H]4[C@@H]5O[C@@]22CC[C@@]4(OCOc4c(O)ccc(C[C@@H]12)c34)N(Cc1ccccc1)C5=O
Show InChI InChI=1/C30H34N2O5/c1-18(2)15-31-13-12-28-23-20-8-9-21(33)24(23)35-17-36-30-11-10-29(28,22(31)14-20)37-25(26(28)30)27(34)32(30)16-19-6-4-3-5-7-19/h3-9,18,22,25-26,33H,10-17H2,1-2H3/t22-,25+,26+,28+,29-,30+/s2
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186n/an/an/an/an/an/an/an/a



Kitasato University

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from mu opioid receptor in mouse whole brain cerebellum membrane


ACS Med Chem Lett 5: 368-72 (2014)


Article DOI: 10.1021/ml400491k
BindingDB Entry DOI: 10.7270/Q2GF0W23
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50010653
PNG
(CHEMBL3264743)
Show SMILES CN1CC[C@]23[C@@H]4[C@@H]5O[C@@]22CC[C@@]4(OCOc4c(O)ccc(C[C@@H]12)c34)N(Cc1ccccc1)C5=O
Show InChI InChI=1/C27H28N2O5/c1-28-12-11-25-20-17-7-8-18(30)21(20)32-15-33-27-10-9-26(25,19(28)13-17)34-22(23(25)27)24(31)29(27)14-16-5-3-2-4-6-16/h2-8,19,22-23,30H,9-15H2,1H3/t19-,22+,23+,25+,26-,27+/s2
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200n/an/an/an/an/an/an/an/a



Kitasato University

Curated by ChEMBL


Assay Description
Displacement of [3H]U69593 from kappa opioid receptor in guinea pig cerebellum membrane


ACS Med Chem Lett 5: 368-72 (2014)


Article DOI: 10.1021/ml400491k
BindingDB Entry DOI: 10.7270/Q2GF0W23
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50010651
PNG
(CHEMBL3264741)
Show SMILES COc1ccc2C[C@H]3N(CC4CC4)CC[C@@]4([C@@H]5[C@@H]6O[C@]34CC[C@@]5(O)N(Cc3ccccc3)C6=O)c2c1O
Show InChI InChI=1/C30H34N2O5/c1-36-21-10-9-20-15-22-29-11-12-30(35)26(25(37-29)27(34)32(30)17-18-5-3-2-4-6-18)28(29,23(20)24(21)33)13-14-31(22)16-19-7-8-19/h2-6,9-10,19,22,25-26,33,35H,7-8,11-17H2,1H3/t22-,25+,26+,28+,29-,30+/s2
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248n/an/an/an/an/an/an/an/a



Kitasato University

Curated by ChEMBL


Assay Description
Displacement of [3H]U69593 from kappa opioid receptor in guinea pig cerebellum membrane


ACS Med Chem Lett 5: 368-72 (2014)


Article DOI: 10.1021/ml400491k
BindingDB Entry DOI: 10.7270/Q2GF0W23
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50010657
PNG
(CHEMBL3264746)
Show SMILES Oc1ccc2C[C@H]3N(CCc4ccccc4)CC[C@]45[C@@H]6[C@@H]7O[C@]34CC[C@@]6(OCOc1c25)N(Cc1ccccc1)C7=O
Show InChI InChI=1/C34H34N2O5/c37-25-12-11-24-19-26-33-14-15-34-30(29(41-33)31(38)36(34)20-23-9-5-2-6-10-23)32(33,27(24)28(25)39-21-40-34)16-18-35(26)17-13-22-7-3-1-4-8-22/h1-12,26,29-30,37H,13-21H2/t26-,29+,30+,32+,33-,34+/s2
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588n/an/an/an/an/an/an/an/a



Kitasato University

Curated by ChEMBL


Assay Description
Displacement of [3H]U69593 from kappa opioid receptor in guinea pig cerebellum membrane


ACS Med Chem Lett 5: 368-72 (2014)


Article DOI: 10.1021/ml400491k
BindingDB Entry DOI: 10.7270/Q2GF0W23
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(MOUSE)
BDBM50039029
PNG
((+)-4-((alpha R)-((2S,5R)-4-allyl-2,5-dimethylpipe...)
Show SMILES CCN(CC)C(=O)c1ccc(cc1)[C@@H](N1C[C@@H](C)N(CC=C)C[C@@H]1C)c1cccc(OC)c1
Show InChI InChI=1/C28H39N3O2/c1-7-17-30-19-22(5)31(20-21(30)4)27(25-11-10-12-26(18-25)33-6)23-13-15-24(16-14-23)28(32)29(8-2)9-3/h7,10-16,18,21-22,27H,1,8-9,17,19-20H2,2-6H3/t21-,22+,27-/s2
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695n/an/an/an/an/an/an/an/a



Kitasato University

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from mu opioid receptor in mouse whole brain cerebellum membrane


ACS Med Chem Lett 5: 368-72 (2014)


Article DOI: 10.1021/ml400491k
BindingDB Entry DOI: 10.7270/Q2GF0W23
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50039029
PNG
((+)-4-((alpha R)-((2S,5R)-4-allyl-2,5-dimethylpipe...)
Show SMILES CCN(CC)C(=O)c1ccc(cc1)[C@@H](N1C[C@@H](C)N(CC=C)C[C@@H]1C)c1cccc(OC)c1
Show InChI InChI=1/C28H39N3O2/c1-7-17-30-19-22(5)31(20-21(30)4)27(25-11-10-12-26(18-25)33-6)23-13-15-24(16-14-23)28(32)29(8-2)9-3/h7,10-16,18,21-22,27H,1,8-9,17,19-20H2,2-6H3/t21-,22+,27-/s2
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>1.00E+3n/an/an/an/an/an/an/an/a



Kitasato University

Curated by ChEMBL


Assay Description
Displacement of [3H]U69593 from kappa opioid receptor in guinea pig cerebellum membrane


ACS Med Chem Lett 5: 368-72 (2014)


Article DOI: 10.1021/ml400491k
BindingDB Entry DOI: 10.7270/Q2GF0W23
More data for this
Ligand-Target Pair
Solute carrier family 22 member 8


(Homo sapiens (Human))
BDBM50003019
PNG
(8-(Hexahydro-2,5-methano-pentalen-3a-yl)-1,3-dipro...)
Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)C12CC3CC1CC(C2)C3
Show InChI InChI=1/C20H28N4O2/c1-3-5-23-16-15(17(25)24(6-4-2)19(23)26)21-18(22-16)20-10-12-7-13(11-20)9-14(20)8-12/h12-14H,3-11H2,1-2H3,(H,21,22)
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PubMed
3.70E+3n/an/an/an/an/an/an/an/a



Kyorin University School of Medicine

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of E1S uptake in OAT3-expressing S2 cells


Eur J Pharmacol 419: 113-20 (2001)


Article DOI: 10.1016/s0014-2999(01)00962-1
BindingDB Entry DOI: 10.7270/Q2S183SP
More data for this
Ligand-Target Pair
Solute carrier family 22 member 8


(Homo sapiens (Human))
BDBM17638
PNG
(2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methyl...)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(O)=O)c2c1
Show InChI InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)
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5.95E+3n/an/an/an/an/an/an/an/a



Kyorin University School of Medicine

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of MTX uptake in OAT3-expressing S2 cells


J Pharmacol Exp Ther 302: 666-71 (2002)


Article DOI: 10.1124/jpet.102.034330
BindingDB Entry DOI: 10.7270/Q2HH6MBN
More data for this
Ligand-Target Pair
Solute carrier family 22 member 6


(Homo sapiens (Human))
BDBM50003019
PNG
(8-(Hexahydro-2,5-methano-pentalen-3a-yl)-1,3-dipro...)
Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)C12CC3CC1CC(C2)C3
Show InChI InChI=1/C20H28N4O2/c1-3-5-23-16-15(17(25)24(6-4-2)19(23)26)21-18(22-16)20-10-12-7-13(11-20)9-14(20)8-12/h12-14H,3-11H2,1-2H3,(H,21,22)
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7.82E+3n/an/an/an/an/an/an/an/a



Kyorin University School of Medicine

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of PAH uptake in OAT1-expressing S2 cells


Eur J Pharmacol 419: 113-20 (2001)


Article DOI: 10.1016/s0014-2999(01)00962-1
BindingDB Entry DOI: 10.7270/Q2S183SP
More data for this
Ligand-Target Pair
Solute carrier family 22 member 8


(Homo sapiens (Human))
BDBM50206509
PNG
(4-Dipropylsulfamoyl-benzoic acid | 4-Dipropylsulfa...)
Show SMILES CCCN(CCC)S(=O)(=O)c1ccc(cc1)C(O)=O
Show InChI InChI=1S/C13H19NO4S/c1-3-9-14(10-4-2)19(17,18)12-7-5-11(6-8-12)13(15)16/h5-8H,3-4,9-10H2,1-2H3,(H,15,16)
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9.00E+3n/an/an/an/an/an/an/an/a



Kyorin University School of Medicine

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of E1S uptake in OAT3-expressing S2 cells


Eur J Pharmacol 419: 113-20 (2001)


Article DOI: 10.1016/s0014-2999(01)00962-1
BindingDB Entry DOI: 10.7270/Q2S183SP
More data for this
Ligand-Target Pair
Solute carrier family 22 member 6


(Homo sapiens (Human))
BDBM50206509
PNG
(4-Dipropylsulfamoyl-benzoic acid | 4-Dipropylsulfa...)
Show SMILES CCCN(CCC)S(=O)(=O)c1ccc(cc1)C(O)=O
Show InChI InChI=1S/C13H19NO4S/c1-3-9-14(10-4-2)19(17,18)12-7-5-11(6-8-12)13(15)16/h5-8H,3-4,9-10H2,1-2H3,(H,15,16)
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1.21E+4n/an/an/an/an/an/an/an/a



Kyorin University School of Medicine

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of PAH uptake in OAT1-expressing S2 cells


Eur J Pharmacol 419: 113-20 (2001)


Article DOI: 10.1016/s0014-2999(01)00962-1
BindingDB Entry DOI: 10.7270/Q2S183SP
More data for this
Ligand-Target Pair
Solute carrier family 22 member 6


(Homo sapiens (Human))
BDBM50344964
PNG
(Betamipron | CHEMBL1231530 | N-(phenylcarbonyl)-be...)
Show SMILES OC(=O)CCNC(=O)c1ccccc1
Show InChI InChI=1S/C10H11NO3/c12-9(13)6-7-11-10(14)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,14)(H,12,13)
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2.36E+4n/an/an/an/an/an/an/an/a



Kyorin University School of Medicine

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of PAH uptake in OAT1-expressing S2 cells


Eur J Pharmacol 419: 113-20 (2001)


Article DOI: 10.1016/s0014-2999(01)00962-1
BindingDB Entry DOI: 10.7270/Q2S183SP
More data for this
Ligand-Target Pair
Solute carrier family 22 member 8


(Homo sapiens (Human))
BDBM50206509
PNG
(4-Dipropylsulfamoyl-benzoic acid | 4-Dipropylsulfa...)
Show SMILES CCCN(CCC)S(=O)(=O)c1ccc(cc1)C(O)=O
Show InChI InChI=1S/C13H19NO4S/c1-3-9-14(10-4-2)19(17,18)12-7-5-11(6-8-12)13(15)16/h5-8H,3-4,9-10H2,1-2H3,(H,15,16)
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2.98E+4n/an/an/an/an/an/an/an/a



Kyorin University School of Medicine

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of MTX uptake in OAT3-expressing S2 cells


J Pharmacol Exp Ther 302: 666-71 (2002)


Article DOI: 10.1124/jpet.102.034330
BindingDB Entry DOI: 10.7270/Q2HH6MBN
More data for this
Ligand-Target Pair
Solute carrier family 22 member 8


(Homo sapiens (Human))
BDBM50022309
PNG
(3,5-Dioxo-1,2-diphenyl-4-n-butylpyrazolidine | 4-b...)
Show SMILES CCCCc1c(O)n(-c2ccccc2)n(-c2ccccc2)c1=O
Show InChI InChI=1S/C19H20N2O2/c1-2-3-14-17-18(22)20(15-10-6-4-7-11-15)21(19(17)23)16-12-8-5-9-13-16/h4-13,22H,2-3,14H2,1H3
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3.47E+4n/an/an/an/an/an/an/an/a



Kyorin University School of Medicine

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of MTX uptake in OAT3-expressing S2 cells


J Pharmacol Exp Ther 302: 666-71 (2002)


Article DOI: 10.1124/jpet.102.034330
BindingDB Entry DOI: 10.7270/Q2HH6MBN
More data for this
Ligand-Target Pair
Solute carrier family 22 member 8


(Homo sapiens (Human))
BDBM50344964
PNG
(Betamipron | CHEMBL1231530 | N-(phenylcarbonyl)-be...)
Show SMILES OC(=O)CCNC(=O)c1ccccc1
Show InChI InChI=1S/C10H11NO3/c12-9(13)6-7-11-10(14)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,14)(H,12,13)
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4.83E+4n/an/an/an/an/an/an/an/a



Kyorin University School of Medicine

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of E1S uptake in OAT3-expressing S2 cells


Eur J Pharmacol 419: 113-20 (2001)


Article DOI: 10.1016/s0014-2999(01)00962-1
BindingDB Entry DOI: 10.7270/Q2S183SP
More data for this
Ligand-Target Pair
Solute carrier family 22 member 8


(Homo sapiens (Human))
BDBM50022787
PNG
((+)-3,3-Dimethyl-7-oxo-6-phenylacetylamino-4-thia-...)
Show SMILES CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(O)=O
Show InChI InChI=1/C16H18N2O4S/c1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/t11-,12+,14-/s2
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9.76E+4n/an/an/an/an/an/an/an/a



Kyorin University School of Medicine

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of MTX uptake in OAT3-expressing S2 cells


J Pharmacol Exp Ther 302: 666-71 (2002)


Article DOI: 10.1124/jpet.102.034330
BindingDB Entry DOI: 10.7270/Q2HH6MBN
More data for this
Ligand-Target Pair
Solute carrier family 22 member 8


(Homo sapiens (Human))
BDBM50367502
PNG
(CILASTATIN)
Show SMILES CC1(C)C[C@@H]1C(=O)N\C(=C/CCCCSC[C@H](N)C(O)=O)C(O)=O
Show InChI InChI=1/C16H26N2O5S/c1-16(2)8-10(16)13(19)18-12(15(22)23)6-4-3-5-7-24-9-11(17)14(20)21/h6,10-11H,3-5,7-9,17H2,1-2H3,(H,18,19)(H,20,21)(H,22,23)/b12-6-/t10-,11+/s2
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2.31E+5n/an/an/an/an/an/an/an/a



Kyorin University School of Medicine

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of E1S uptake in OAT3-expressing S2 cells


Eur J Pharmacol 419: 113-20 (2001)


Article DOI: 10.1016/s0014-2999(01)00962-1
BindingDB Entry DOI: 10.7270/Q2S183SP
More data for this
Ligand-Target Pair
Solute carrier family 22 member 8


(Homo sapiens (Human))
BDBM26193
PNG
(2-Hydroxybenzoate, I | 2-hydroxybenzoic acid | CHE...)
Show SMILES OC(=O)c1ccccc1O
Show InChI InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)
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1.02E+6n/an/an/an/an/an/an/an/a



Kyorin University School of Medicine

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of MTX uptake in OAT3-expressing S2 cells


J Pharmacol Exp Ther 302: 666-71 (2002)


Article DOI: 10.1124/jpet.102.034330
BindingDB Entry DOI: 10.7270/Q2HH6MBN
More data for this
Ligand-Target Pair
Solute carrier family 22 member 8


(Homo sapiens (Human))
BDBM50022271
PNG
(2-(3-Benzoylphenyl)propionic acid | 2-(3-benzoylph...)
Show SMILES CC(C(O)=O)c1cccc(c1)C(=O)c1ccccc1
Show InChI InChI=1/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19)
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1.16E+6n/an/an/an/an/an/an/an/a



Kyorin University School of Medicine

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of MTX uptake in OAT3-expressing S2 cells


J Pharmacol Exp Ther 302: 666-71 (2002)


Article DOI: 10.1124/jpet.102.034330
BindingDB Entry DOI: 10.7270/Q2HH6MBN
More data for this
Ligand-Target Pair
Solute carrier family 22 member 8


(Homo sapiens (Human))
BDBM50009859
PNG
((+-)-2-(p-isobutylphenyl)propionic acid | (+-)-alp...)
Show SMILES CC(C)Cc1ccc(cc1)C(C)C(O)=O
Show InChI InChI=1/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)
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1.17E+6n/an/an/an/an/an/an/an/a



Kyorin University School of Medicine

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of MTX uptake in OAT3-expressing S2 cells


J Pharmacol Exp Ther 302: 666-71 (2002)


Article DOI: 10.1124/jpet.102.034330
BindingDB Entry DOI: 10.7270/Q2HH6MBN
More data for this
Ligand-Target Pair
Solute carrier family 22 member 8


(Homo sapiens (Human))
BDBM85245
PNG
(CAS_36322-90-4 | NSC_4856 | PIROXICAM | Piroxicam)
Show SMILES CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O
Show InChI InChI=1S/C15H13N3O4S/c1-18-13(15(20)17-12-8-4-5-9-16-12)14(19)10-6-2-3-7-11(10)23(18,21)22/h2-9,19H,1H3,(H,16,17,20)
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1.20E+6n/an/an/an/an/an/an/an/a



Kyorin University School of Medicine

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of MTX uptake in OAT3-expressing S2 cells


J Pharmacol Exp Ther 302: 666-71 (2002)


Article DOI: 10.1124/jpet.102.034330
BindingDB Entry DOI: 10.7270/Q2HH6MBN
More data for this
Ligand-Target Pair
Solute carrier family 22 member 6


(Homo sapiens (Human))
BDBM50367502
PNG
(CILASTATIN)
Show SMILES CC1(C)C[C@@H]1C(=O)N\C(=C/CCCCSC[C@H](N)C(O)=O)C(O)=O
Show InChI InChI=1/C16H26N2O5S/c1-16(2)8-10(16)13(19)18-12(15(22)23)6-4-3-5-7-24-9-11(17)14(20)21/h6,10-11H,3-5,7-9,17H2,1-2H3,(H,18,19)(H,20,21)(H,22,23)/b12-6-/t10-,11+/s2
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1.47E+6n/an/an/an/an/an/an/an/a



Kyorin University School of Medicine

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of PAH uptake in OAT1-expressing S2 cells


Eur J Pharmacol 419: 113-20 (2001)


Article DOI: 10.1016/s0014-2999(01)00962-1
BindingDB Entry DOI: 10.7270/Q2S183SP
More data for this
Ligand-Target Pair
Stearoyl-CoA desaturase 1


(Homo sapiens (Human))
BDBM50306131
PNG
(1'-(6-(5-(pyridin-3-ylmethyl)-1,3,4-oxadiazol-2-yl...)
Show SMILES FC(F)(F)c1cccc2OC3(CCN(CC3)c3ccc(nn3)-c3nnc(Cc4cccnc4)o3)CCc12
Show InChI InChI=1S/C26H23F3N6O2/c27-26(28,29)19-4-1-5-21-18(19)8-9-25(37-21)10-13-35(14-11-25)22-7-6-20(31-32-22)24-34-33-23(36-24)15-17-3-2-12-30-16-17/h1-7,12,16H,8-11,13-15H2
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n/an/a 0.0300n/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of SCD1 in HEK293A cell microsomes assessed as reduction in conversion of [14C]stearic acid to [14C]oleic acid after 30 mins


Eur J Med Chem 45: 4788-96 (2010)


Article DOI: 10.1016/j.ejmech.2010.07.044
BindingDB Entry DOI: 10.7270/Q2CZ37CN
More data for this
Ligand-Target Pair
Acyl-CoA desaturase 1


(Mus musculus)
BDBM50306131
PNG
(1'-(6-(5-(pyridin-3-ylmethyl)-1,3,4-oxadiazol-2-yl...)
Show SMILES FC(F)(F)c1cccc2OC3(CCN(CC3)c3ccc(nn3)-c3nnc(Cc4cccnc4)o3)CCc12
Show InChI InChI=1S/C26H23F3N6O2/c27-26(28,29)19-4-1-5-21-18(19)8-9-25(37-21)10-13-35(14-11-25)22-7-6-20(31-32-22)24-34-33-23(36-24)15-17-3-2-12-30-16-17/h1-7,12,16H,8-11,13-15H2
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n/an/a 0.0300n/an/an/an/an/an/a



Daiichi Sankyo Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of SCD1 in mouse microsomal liver S9 microsomal fraction assessed as conversion of [14C]stearate to [14C]oleate after 60 mins


Bioorg Med Chem Lett 20: 746-54 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.043
BindingDB Entry DOI: 10.7270/Q28C9WBJ
More data for this
Ligand-Target Pair
Stearoyl-CoA desaturase 1


(Homo sapiens (Human))
BDBM50306131
PNG
(1'-(6-(5-(pyridin-3-ylmethyl)-1,3,4-oxadiazol-2-yl...)
Show SMILES FC(F)(F)c1cccc2OC3(CCN(CC3)c3ccc(nn3)-c3nnc(Cc4cccnc4)o3)CCc12
Show InChI InChI=1S/C26H23F3N6O2/c27-26(28,29)19-4-1-5-21-18(19)8-9-25(37-21)10-13-35(14-11-25)22-7-6-20(31-32-22)24-34-33-23(36-24)15-17-3-2-12-30-16-17/h1-7,12,16H,8-11,13-15H2
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n/an/a 0.0300n/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human SCD1


Eur J Med Chem 45: 4788-96 (2010)


Article DOI: 10.1016/j.ejmech.2010.07.044
BindingDB Entry DOI: 10.7270/Q2CZ37CN
More data for this
Ligand-Target Pair
Acyl-CoA desaturase 1


(Mus musculus)
BDBM50330378
PNG
(5-Chloro-1'-{6-[5-(pyridin-3-ylmethyl)-1,3,4-oxadi...)
Show SMILES Clc1cccc2OC3(CCN(CC3)c3ccc(nn3)-c3nnc(Cc4cccnc4)o3)CCc12
Show InChI InChI=1S/C25H23ClN6O2/c26-19-4-1-5-21-18(19)8-9-25(34-21)10-13-32(14-11-25)22-7-6-20(28-29-22)24-31-30-23(33-24)15-17-3-2-12-27-16-17/h1-7,12,16H,8-11,13-15H2
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n/an/a 0.0400n/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of SCD1 in mouse microsome assessed as reduction in conversion of [14C]stearic acid to [14C]oleic acid after 30 mins


Eur J Med Chem 45: 4788-96 (2010)


Article DOI: 10.1016/j.ejmech.2010.07.044
BindingDB Entry DOI: 10.7270/Q2CZ37CN
More data for this
Ligand-Target Pair
Stearoyl-CoA desaturase 1


(Homo sapiens (Human))
BDBM50296309
PNG
(4-(ethylamino)-3-(2-hydroxyethoxy)-N-(5-(3-(triflu...)
Show SMILES CCNc1ccc(cc1OCCO)C(=O)Nc1ncc(Cc2cccc(c2)C(F)(F)F)s1
Show InChI InChI=1S/C22H22F3N3O3S/c1-2-26-18-7-6-15(12-19(18)31-9-8-29)20(30)28-21-27-13-17(32-21)11-14-4-3-5-16(10-14)22(23,24)25/h3-7,10,12-13,26,29H,2,8-9,11H2,1H3,(H,27,28,30)
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n/an/a 0.0400n/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of stearoyl-CoA desaturase 1 in human microsome assessed as conversion of [14C]stearate to [14C]oleate


Bioorg Med Chem Lett 19: 4159-66 (2009)


Article DOI: 10.1016/j.bmcl.2009.05.123
BindingDB Entry DOI: 10.7270/Q2PZ58VW
More data for this
Ligand-Target Pair
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