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Compile Data Set for Download or QSAR

Found 8971 hits with Last Name = 'yu' and Initial = 'j'   
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
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50430798
PNG
(CHEMBL2335120)
Show SMILES Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CC[C@H](C1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=C)C(N)=O)c1ccco1
Show InChI InChI=1S/C35H40N6O6/c1-19-13-24(42)14-20(2)26(19)16-27(36)35(46)41-11-10-22(18-41)33(44)39-29(15-23-17-38-28-8-5-4-7-25(23)28)34(45)40-31(21(3)32(37)43)30-9-6-12-47-30/h4-9,12-14,17,22,27,29,31,38,42H,3,10-11,15-16,18,36H2,1-2H3,(H2,37,43)(H,39,44)(H,40,45)/t22-,27+,29+,31-/m1/s1
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0.00372n/an/an/an/an/an/an/an/a



Lanzhou University

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from FLAG-tagged mu-type opioid receptor (unknown origin) expressed in HEK293 cells after 60 mins by liquid scintillation c...


J Med Chem 56: 3102-14 (2013)


Article DOI: 10.1021/jm400195y
BindingDB Entry DOI: 10.7270/Q2KS6SW8
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50430801
PNG
(CHEMBL2334776)
Show SMILES Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CC[C@H](C1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=C)C(N)=O)c1ccccc1
Show InChI InChI=1S/C37H42N6O5/c1-21-15-27(44)16-22(2)29(21)18-30(38)37(48)43-14-13-25(20-43)35(46)41-32(17-26-19-40-31-12-8-7-11-28(26)31)36(47)42-33(23(3)34(39)45)24-9-5-4-6-10-24/h4-12,15-16,19,25,30,32-33,40,44H,3,13-14,17-18,20,38H2,1-2H3,(H2,39,45)(H,41,46)(H,42,47)/t25-,30+,32+,33-/m1/s1
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0.00986n/an/an/an/an/an/an/an/a



Lanzhou University

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from FLAG-tagged mu-type opioid receptor (unknown origin) expressed in HEK293 cells after 60 mins by liquid scintillation c...


J Med Chem 56: 3102-14 (2013)


Article DOI: 10.1021/jm400195y
BindingDB Entry DOI: 10.7270/Q2KS6SW8
More data for this
Ligand-Target Pair
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS)


(Plasmodium falciparum (isolate K1 / Thailand))
BDBM18793
PNG
(6,6-dimethyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]...)
Show SMILES CC1(C)N=C(N)N=C(N)N1OCCCOc1cc(Cl)c(Cl)cc1Cl
Show InChI InChI=1S/C14H18Cl3N5O2/c1-14(2)21-12(18)20-13(19)22(14)24-5-3-4-23-11-7-9(16)8(15)6-10(11)17/h6-7H,3-5H2,1-2H3,(H4,18,19,20,21)
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0.0110 -62.5 0.570n/an/an/an/a7.025



Mahidol University



Assay Description
The concentration of inhibitor that inhibited 50% of the parasite growth (IC50) was determined from the sigmoidal curve obtained by plotting the perc...


Nat Struct Biol 10: 257-65 (2003)


Article DOI: 10.1038/nsb921
BindingDB Entry DOI: 10.7270/Q2HH6HBD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50430802
PNG
(CHEMBL2334775)
Show SMILES Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CC[C@@H](C1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=C)C(N)=O)c1ccco1
Show InChI InChI=1S/C35H40N6O6/c1-19-13-24(42)14-20(2)26(19)16-27(36)35(46)41-11-10-22(18-41)33(44)39-29(15-23-17-38-28-8-5-4-7-25(23)28)34(45)40-31(21(3)32(37)43)30-9-6-12-47-30/h4-9,12-14,17,22,27,29,31,38,42H,3,10-11,15-16,18,36H2,1-2H3,(H2,37,43)(H,39,44)(H,40,45)/t22-,27-,29-,31+/m0/s1
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0.0128n/an/an/an/an/an/an/an/a



Lanzhou University

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from FLAG-tagged mu-type opioid receptor (unknown origin) expressed in HEK293 cells after 60 mins by liquid scintillation c...


J Med Chem 56: 3102-14 (2013)


Article DOI: 10.1021/jm400195y
BindingDB Entry DOI: 10.7270/Q2KS6SW8
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50430803
PNG
(CHEMBL2334774)
Show SMILES Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CC[C@@H](C1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=C)C(N)=O)c1ccccc1
Show InChI InChI=1S/C37H42N6O5/c1-21-15-27(44)16-22(2)29(21)18-30(38)37(48)43-14-13-25(20-43)35(46)41-32(17-26-19-40-31-12-8-7-11-28(26)31)36(47)42-33(23(3)34(39)45)24-9-5-4-6-10-24/h4-12,15-16,19,25,30,32-33,40,44H,3,13-14,17-18,20,38H2,1-2H3,(H2,39,45)(H,41,46)(H,42,47)/t25-,30-,32-,33+/m0/s1
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0.0137n/an/an/an/an/an/an/an/a



Lanzhou University

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from FLAG-tagged mu-type opioid receptor (unknown origin) expressed in HEK293 cells after 60 mins by liquid scintillation c...


J Med Chem 56: 3102-14 (2013)


Article DOI: 10.1021/jm400195y
BindingDB Entry DOI: 10.7270/Q2KS6SW8
More data for this
Ligand-Target Pair
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1


(Plasmodium falciparum (isolate K1 / Thailand))
BDBM18793
PNG
(6,6-dimethyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]...)
Show SMILES CC1(C)N=C(N)N=C(N)N1OCCCOc1cc(Cl)c(Cl)cc1Cl
Show InChI InChI=1S/C14H18Cl3N5O2/c1-14(2)21-12(18)20-13(19)22(14)24-5-3-4-23-11-7-9(16)8(15)6-10(11)17/h6-7H,3-5H2,1-2H3,(H4,18,19,20,21)
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0.0200 -61.1 2.30n/an/an/an/a7.025



Mahidol University



Assay Description
The concentration of inhibitor that inhibited 50% of the parasite growth (IC50) was determined from the sigmoidal curve obtained by plotting the perc...


Nat Struct Biol 10: 257-65 (2003)


Article DOI: 10.1038/nsb921
BindingDB Entry DOI: 10.7270/Q2HH6HBD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50430799
PNG
(CHEMBL2334772)
Show SMILES Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=C)C(O)=O)c1ccccc1
Show InChI InChI=1S/C37H41N5O6/c1-21-16-26(43)17-22(2)28(21)19-29(38)36(46)42-15-9-14-32(42)35(45)40-31(18-25-20-39-30-13-8-7-12-27(25)30)34(44)41-33(23(3)37(47)48)24-10-5-4-6-11-24/h4-8,10-13,16-17,20,29,31-33,39,43H,3,9,14-15,18-19,38H2,1-2H3,(H,40,45)(H,41,44)(H,47,48)/t29-,31-,32-,33+/m0/s1
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0.0322n/an/an/an/an/an/an/an/a



Lanzhou University

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from FLAG-tagged mu-type opioid receptor (unknown origin) expressed in HEK293 cells after 60 mins by liquid scintillation c...


J Med Chem 56: 3102-14 (2013)


Article DOI: 10.1021/jm400195y
BindingDB Entry DOI: 10.7270/Q2KS6SW8
More data for this
Ligand-Target Pair
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant V1/S


(Plasmodium falciparum (isolate K1 / Thailand))
BDBM18793
PNG
(6,6-dimethyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]...)
Show SMILES CC1(C)N=C(N)N=C(N)N1OCCCOc1cc(Cl)c(Cl)cc1Cl
Show InChI InChI=1S/C14H18Cl3N5O2/c1-14(2)21-12(18)20-13(19)22(14)24-5-3-4-23-11-7-9(16)8(15)6-10(11)17/h6-7H,3-5H2,1-2H3,(H4,18,19,20,21)
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0.0370 -59.5 18n/an/an/an/a7.025



Mahidol University



Assay Description
The concentration of inhibitor that inhibited 50% of the parasite growth (IC50) was determined from the sigmoidal curve obtained by plotting the perc...


Nat Struct Biol 10: 257-65 (2003)


Article DOI: 10.1038/nsb921
BindingDB Entry DOI: 10.7270/Q2HH6HBD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50430800
PNG
(CHEMBL2334773)
Show SMILES Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=C)C(O)=O)c1ccco1
Show InChI InChI=1S/C35H39N5O7/c1-19-14-23(41)15-20(2)25(19)17-26(36)34(44)40-12-6-10-29(40)33(43)38-28(16-22-18-37-27-9-5-4-8-24(22)27)32(42)39-31(21(3)35(45)46)30-11-7-13-47-30/h4-5,7-9,11,13-15,18,26,28-29,31,37,41H,3,6,10,12,16-17,36H2,1-2H3,(H,38,43)(H,39,42)(H,45,46)/t26-,28-,29-,31+/m0/s1
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0.0405n/an/an/an/an/an/an/an/a



Lanzhou University

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from FLAG-tagged mu-type opioid receptor (unknown origin) expressed in HEK293 cells after 60 mins by liquid scintillation c...


J Med Chem 56: 3102-14 (2013)


Article DOI: 10.1021/jm400195y
BindingDB Entry DOI: 10.7270/Q2KS6SW8
More data for this
Ligand-Target Pair
Peripheral-Type Benzodiazepine Receptor


(Rattus norvegicus (rat))
BDBM50122294
PNG
(CHEMBL292092 | N-(5-fluoro-2-phenoxyphenyl)-N-(2-(...)
Show SMILES COc1ccc(OCCF)c(CN(C(C)=O)c2cc(F)ccc2Oc2ccccc2)c1
Show InChI InChI=1S/C24H23F2NO4/c1-17(28)27(16-18-14-21(29-2)9-11-23(18)30-13-12-25)22-15-19(26)8-10-24(22)31-20-6-4-3-5-7-20/h3-11,14-15H,12-13,16H2,1-2H3
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0.0800n/an/an/an/an/an/an/an/a



National Institute of Radiological Sciences

Curated by ChEMBL


Assay Description
Displacement of [11C]DAA1106 from PBR receptor in rat brain membrane


Bioorg Med Chem Lett 19: 1707-10 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.093
BindingDB Entry DOI: 10.7270/Q2C82B6C
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50297306
PNG
(CHEMBL540982 | {2-[3-(4-Fluoro-benzyl)-benzo[b]thi...)
Show SMILES CN(C)CCc1sc2ccccc2c1Cc1ccc(F)cc1
Show InChI InChI=1S/C19H20FNS/c1-21(2)12-11-19-17(13-14-7-9-15(20)10-8-14)16-5-3-4-6-18(16)22-19/h3-10H,11-13H2,1-2H3
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0.0900n/an/an/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Displacement of [3H]ketanserin from human 5HT2A receptor expressed in HEK293 Flp-In cells by liquid scintillation counting


J Med Chem 52: 5307-10 (2009)


Article DOI: 10.1021/jm900933k
BindingDB Entry DOI: 10.7270/Q2057G0S
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50297304
PNG
(CHEMBL560741 | {2-[3-(4-Fluoro-benzyl)-1H-inden-2-...)
Show SMILES CN(C)CCC1=C(Cc2ccc(F)cc2)c2ccccc2C1
Show InChI InChI=1S/C20H22FN/c1-22(2)12-11-17-14-16-5-3-4-6-19(16)20(17)13-15-7-9-18(21)10-8-15/h3-10H,11-14H2,1-2H3
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0.140n/an/an/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Displacement of [3H]ketanserin from human 5HT2A receptor expressed in HEK293 Flp-In cells by liquid scintillation counting


J Med Chem 52: 5307-10 (2009)


Article DOI: 10.1021/jm900933k
BindingDB Entry DOI: 10.7270/Q2057G0S
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50430806
PNG
(CHEMBL2334771)
Show SMILES N[C@@H](Cc1ccc(O)cc1)C(=O)N1CC[C@H](C1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=C)C(N)=O)c1ccco1
Show InChI InChI=1S/C33H36N6O6/c1-19(30(35)41)29(28-7-4-14-45-28)38-32(43)27(16-22-17-36-26-6-3-2-5-24(22)26)37-31(42)21-12-13-39(18-21)33(44)25(34)15-20-8-10-23(40)11-9-20/h2-11,14,17,21,25,27,29,36,40H,1,12-13,15-16,18,34H2,(H2,35,41)(H,37,42)(H,38,43)/t21-,25+,27+,29-/m1/s1
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0.165n/an/an/an/an/an/an/an/a



Lanzhou University

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from FLAG-tagged mu-type opioid receptor (unknown origin) expressed in HEK293 cells after 60 mins by liquid scintillation c...


J Med Chem 56: 3102-14 (2013)


Article DOI: 10.1021/jm400195y
BindingDB Entry DOI: 10.7270/Q2KS6SW8
More data for this
Ligand-Target Pair
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS)


(Plasmodium falciparum (isolate K1 / Thailand))
BDBM18512
PNG
(5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine |...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1
Show InChI InChI=1S/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H4,14,15,16,17)
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0.200 -55.4 80n/an/an/an/a7.025



Mahidol University



Assay Description
The concentration of inhibitor that inhibited 50% of the parasite growth (IC50) was determined from the sigmoidal curve obtained by plotting the perc...


Nat Struct Biol 10: 257-65 (2003)


Article DOI: 10.1038/nsb921
BindingDB Entry DOI: 10.7270/Q2HH6HBD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50243345
PNG
(CHEMBL451761 | Tetrahydrofuran-2-ylmethyl{4-[({2-[...)
Show SMILES Fc1ccc(nc1)C(=O)c1ccccc1NS(=O)(=O)c1ccc(NC(=O)OCC2CCCO2)cc1
Show InChI InChI=1S/C24H22FN3O6S/c25-16-7-12-22(26-14-16)23(29)20-5-1-2-6-21(20)28-35(31,32)19-10-8-17(9-11-19)27-24(30)34-15-18-4-3-13-33-18/h1-2,5-12,14,18,28H,3-4,13,15H2,(H,27,30)
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0.200n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human bradykinin B1 receptor


J Med Chem 51: 3946-52 (2008)


Article DOI: 10.1021/jm800199h
BindingDB Entry DOI: 10.7270/Q2JH3N33
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50243345
PNG
(CHEMBL451761 | Tetrahydrofuran-2-ylmethyl{4-[({2-[...)
Show SMILES Fc1ccc(nc1)C(=O)c1ccccc1NS(=O)(=O)c1ccc(NC(=O)OCC2CCCO2)cc1
Show InChI InChI=1S/C24H22FN3O6S/c25-16-7-12-22(26-14-16)23(29)20-5-1-2-6-21(20)28-35(31,32)19-10-8-17(9-11-19)27-24(30)34-15-18-4-3-13-33-18/h1-2,5-12,14,18,28H,3-4,13,15H2,(H,27,30)
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0.200n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human bradykinin B1 receptor


J Med Chem 51: 3946-52 (2008)


Article DOI: 10.1021/jm800199h
BindingDB Entry DOI: 10.7270/Q2JH3N33
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))
BDBM50049529
PNG
(CHEMBL3317476)
Show SMILES CC(C(=O)NCc1ccc(nc1-c1ccc(F)c(Cl)c1)C(F)(F)F)c1ccc(NS(C)(=O)=O)c(F)c1
Show InChI InChI=1S/C23H19ClF5N3O3S/c1-12(13-4-7-19(18(26)10-13)32-36(2,34)35)22(33)30-11-15-5-8-20(23(27,28)29)31-21(15)14-3-6-17(25)16(24)9-14/h3-10,12,32H,11H2,1-2H3,(H,30,33)
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0.200n/an/an/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Antagonist activity against human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced channel activation by FLIPR assay


Bioorg Med Chem Lett 24: 4044-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.05.072
BindingDB Entry DOI: 10.7270/Q2JH3NTH
More data for this
Ligand-Target Pair
Peripheral-Type Benzodiazepine Receptor


(Rattus norvegicus (rat))
BDBM50266889
PNG
(CHEMBL513922 | N-benzyl-N-ethyl-2-(7-methyl-8-oxo-...)
Show SMILES CCN(Cc1ccccc1)C(=O)Cn1c2nc(ncc2n(C)c1=O)-c1ccccc1
Show InChI InChI=1S/C23H23N5O2/c1-3-27(15-17-10-6-4-7-11-17)20(29)16-28-22-19(26(2)23(28)30)14-24-21(25-22)18-12-8-5-9-13-18/h4-14H,3,15-16H2,1-2H3
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0.200n/an/an/an/an/an/an/an/a



National Institute of Radiological Sciences

Curated by ChEMBL


Assay Description
Displacement of [11C]PK11195 from PBR receptor in rat brain membrane


Bioorg Med Chem Lett 19: 1707-10 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.093
BindingDB Entry DOI: 10.7270/Q2C82B6C
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50401333
PNG
(CHEMBL1230584)
Show SMILES COc1c(C)cnc(Cn2cc(C#CCC(C)(C)O)c3c(Cl)nc(N)nc23)c1C
Show InChI InChI=1S/C21H24ClN5O2/c1-12-9-24-15(13(2)17(12)29-5)11-27-10-14(7-6-8-21(3,4)28)16-18(22)25-20(23)26-19(16)27/h9-10,28H,8,11H2,1-5H3,(H2,23,25,26)
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0.200n/an/an/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Binding affinity at recombinant Hsp90alpha incubated for 16 hrs by fluorescence polarization competition assay


J Med Chem 55: 7786-95 (2012)


Article DOI: 10.1021/jm300810x
BindingDB Entry DOI: 10.7270/Q2V125Z3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50395060
PNG
(CHEMBL2163916)
Show SMILES N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=C)C(N)=O)c1ccco1
Show InChI InChI=1S/C33H36N6O6/c1-19(30(35)41)29(28-9-5-15-45-28)38-31(42)26(17-21-18-36-25-7-3-2-6-23(21)25)37-32(43)27-8-4-14-39(27)33(44)24(34)16-20-10-12-22(40)13-11-20/h2-3,5-7,9-13,15,18,24,26-27,29,36,40H,1,4,8,14,16-17,34H2,(H2,35,41)(H,37,43)(H,38,42)/t24-,26-,27-,29+/m0/s1
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0.221n/an/an/an/an/an/an/an/a



Lanzhou University

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from FLAG-tagged mu opioid receptor expressed in HEK293 cells after 60 mins by liquid scintillation counter


J Med Chem 55: 6224-36 (2012)


Article DOI: 10.1021/jm300664y
BindingDB Entry DOI: 10.7270/Q2T154S8
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50260806
PNG
(CHEMBL497557 | N-(1-(6-(3-chloropyridin-4-yl)-5-(4...)
Show SMILES CC(C)C(=O)NC1CCN(CC1)c1cnc(-c2ccc(cc2)C(F)(F)F)c(n1)-c1ccncc1Cl
Show InChI InChI=1S/C25H25ClF3N5O/c1-15(2)24(35)32-18-8-11-34(12-9-18)21-14-31-22(16-3-5-17(6-4-16)25(27,28)29)23(33-21)19-7-10-30-13-20(19)26/h3-7,10,13-15,18H,8-9,11-12H2,1-2H3,(H,32,35)
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0.240n/an/an/an/an/an/an/an/a



Neurogen Corporation

Curated by ChEMBL


Assay Description
Antagonist activity at human CB1 receptor expressed in SF9 cells assessed as inhibition of CP-55940-stimulated GTPgammaS binding


Bioorg Med Chem Lett 18: 3376-81 (2008)


Article DOI: 10.1016/j.bmcl.2008.04.022
BindingDB Entry DOI: 10.7270/Q2QR4Z0T
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50243173
PNG
(CHEMBL487445 | N-(2-Benzoyl-phenyl)-4-[3-(3-piperi...)
Show SMILES O=C(NCCCN1CCCCC1)Nc1ccc(cc1)S(=O)(=O)Nc1ccccc1C(=O)c1ccccc1
Show InChI InChI=1S/C28H32N4O4S/c33-27(22-10-3-1-4-11-22)25-12-5-6-13-26(25)31-37(35,36)24-16-14-23(15-17-24)30-28(34)29-18-9-21-32-19-7-2-8-20-32/h1,3-6,10-17,31H,2,7-9,18-21H2,(H2,29,30,34)
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0.25n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human bradykinin B1 receptor


J Med Chem 51: 3946-52 (2008)


Article DOI: 10.1021/jm800199h
BindingDB Entry DOI: 10.7270/Q2JH3N33
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50252829
PNG
((2S,3S,4R,5R)-5-(6-(3-iodobenzylamino)-9H-purin-9-...)
Show SMILES CNC(=O)[C@H]1S[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3cccc(I)c3)ncnc12
Show InChI InChI=1S/C18H19IN6O3S/c1-20-17(28)14-12(26)13(27)18(29-14)25-8-24-11-15(22-7-23-16(11)25)21-6-9-3-2-4-10(19)5-9/h2-5,7-8,12-14,18,26-27H,6H2,1H3,(H,20,28)(H,21,22,23)/t12-,13+,14-,18+/m0/s1
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0.25n/an/an/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Displacement of [125I]I-AB-MECA from human adenosine A3 receptor expressed in CHO cells after 60 mins by gamma counting analysis


J Med Chem 60: 3422-3437 (2017)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase 17B (STK17B)


(Homo sapiens (Human))
BDBM50166121
PNG
(CHEMBL3797480)
Show SMILES CCCCC(=O)Nc1ccc2NC(=O)\C(=C3/Nc4ccccc4/C/3=N\O)c2c1
Show InChI InChI=1S/C21H20N4O3/c1-2-3-8-17(26)22-12-9-10-16-14(11-12)18(21(27)24-16)20-19(25-28)13-6-4-5-7-15(13)23-20/h4-7,9-11,23,28H,2-3,8H2,1H3,(H,22,26)(H,24,27)/b20-18-,25-19+
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0.260n/an/an/an/an/an/an/an/a



Korea Research Institute of Chemical Technology

Curated by ChEMBL


Assay Description
Competitive inhibition of DRAK2 (unknown origin) using MRLC3 peptide as substrate incubated for 2 hrs by Lineweaver-Burk plot analysis in presence of...


Bioorg Med Chem Lett 26: 2719-23 (2016)


Article DOI: 10.1016/j.bmcl.2016.03.111
BindingDB Entry DOI: 10.7270/Q2N29ZTZ
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Rattus norvegicus (Rat))
BDBM50312840
PNG
(CHEMBL1076680 | US9139546, 16 | [11C](3',5'-dichlo...)
Show SMILES COc1cc(cc(OC)c1-c1cc(Cl)cc(Cl)c1)C(O)c1cccs1
Show InChI InChI=1S/C19H16Cl2O3S/c1-23-15-8-12(19(22)17-4-3-5-25-17)9-16(24-2)18(15)11-6-13(20)10-14(21)7-11/h3-10,19,22H,1-2H3
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0.270n/an/an/an/an/an/an/an/a



National Institute of Radiological Sciences

Curated by ChEMBL


Assay Description
Binding affinity to rat brain CB2 receptor


Bioorg Med Chem Lett 20: 1565-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.074
BindingDB Entry DOI: 10.7270/Q2N29X34
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50395059
PNG
(CHEMBL2163917)
Show SMILES N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=C)C(N)=O)c1ccoc1
Show InChI InChI=1S/C33H36N6O6/c1-19(30(35)41)29(21-12-14-45-18-21)38-31(42)27(16-22-17-36-26-6-3-2-5-24(22)26)37-32(43)28-7-4-13-39(28)33(44)25(34)15-20-8-10-23(40)11-9-20/h2-3,5-6,8-12,14,17-18,25,27-29,36,40H,1,4,7,13,15-16,34H2,(H2,35,41)(H,37,43)(H,38,42)/t25-,27-,28-,29+/m0/s1
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0.274n/an/an/an/an/an/an/an/a



Lanzhou University

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from FLAG-tagged mu opioid receptor expressed in HEK293 cells after 60 mins by liquid scintillation counter


J Med Chem 55: 6224-36 (2012)


Article DOI: 10.1021/jm300664y
BindingDB Entry DOI: 10.7270/Q2T154S8
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50430807
PNG
(CHEMBL2334770)
Show SMILES N[C@@H](Cc1ccc(O)cc1)C(=O)N1CC[C@H](C1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=C)C(N)=O)c1ccccc1
Show InChI InChI=1S/C35H38N6O5/c1-21(32(37)43)31(23-7-3-2-4-8-23)40-34(45)30(18-25-19-38-29-10-6-5-9-27(25)29)39-33(44)24-15-16-41(20-24)35(46)28(36)17-22-11-13-26(42)14-12-22/h2-14,19,24,28,30-31,38,42H,1,15-18,20,36H2,(H2,37,43)(H,39,44)(H,40,45)/t24-,28+,30+,31-/m1/s1
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0.296n/an/an/an/an/an/an/an/a



Lanzhou University

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from FLAG-tagged mu-type opioid receptor (unknown origin) expressed in HEK293 cells after 60 mins by liquid scintillation c...


J Med Chem 56: 3102-14 (2013)


Article DOI: 10.1021/jm400195y
BindingDB Entry DOI: 10.7270/Q2KS6SW8
More data for this
Ligand-Target Pair
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS)


(Plasmodium falciparum (isolate K1 / Thailand))
BDBM18792
PNG
(1-(4-chlorophenyl)-6,6-dimethyl-1,6-dihydro-1,3,5-...)
Show SMILES CC1(C)N=C(N)N=C(N)N1c1ccc(Cl)cc1
Show InChI InChI=1S/C11H14ClN5/c1-11(2)16-9(13)15-10(14)17(11)8-5-3-7(12)4-6-8/h3-6H,1-2H3,(H4,13,14,15,16)
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0.300 -54.4 37n/an/an/an/a7.025



Mahidol University



Assay Description
The concentration of inhibitor that inhibited 50% of the parasite growth (IC50) was determined from the sigmoidal curve obtained by plotting the perc...


Nat Struct Biol 10: 257-65 (2003)


Article DOI: 10.1038/nsb921
BindingDB Entry DOI: 10.7270/Q2HH6HBD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))
BDBM50049547
PNG
(CHEMBL3317484)
Show SMILES CC(C(=O)NCc1ccc(nc1-c1cccs1)C(F)(F)F)c1ccc(NS(C)(=O)=O)c(F)c1
Show InChI InChI=1S/C21H19F4N3O3S2/c1-12(13-5-7-16(15(22)10-13)28-33(2,30)31)20(29)26-11-14-6-8-18(21(23,24)25)27-19(14)17-4-3-9-32-17/h3-10,12,28H,11H2,1-2H3,(H,26,29)
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0.300n/an/an/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Antagonist activity against human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced channel activation by FLIPR assay


Bioorg Med Chem Lett 24: 4044-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.05.072
BindingDB Entry DOI: 10.7270/Q2JH3NTH
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))
BDBM50049553
PNG
(CHEMBL2177428)
Show SMILES CC(C(=O)NCc1ccc(nc1N1CCC(C)CC1)C(F)(F)F)c1ccc(NS(C)(=O)=O)c(F)c1
Show InChI InChI=1S/C23H28F4N4O3S/c1-14-8-10-31(11-9-14)21-17(5-7-20(29-21)23(25,26)27)13-28-22(32)15(2)16-4-6-19(18(24)12-16)30-35(3,33)34/h4-7,12,14-15,30H,8-11,13H2,1-3H3,(H,28,32)
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0.300n/an/an/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Antagonist activity against human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced channel activation by FLIPR assay


Bioorg Med Chem Lett 24: 4044-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.05.072
BindingDB Entry DOI: 10.7270/Q2JH3NTH
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (Human))
BDBM50315206
PNG
((R)-2-(6-fluoro-3-(1-(thiazol-2-yl)ethyl)-1H-inden...)
Show SMILES C[C@H](C1=C(CCN(C)C)Cc2cc(F)ccc12)c1nccs1
Show InChI InChI=1S/C18H21FN2S/c1-12(18-20-7-9-22-18)17-13(6-8-21(2)3)10-14-11-15(19)4-5-16(14)17/h4-5,7,9,11-12H,6,8,10H2,1-3H3/t12-/m1/s1
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0.300n/an/an/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Binding affinity at histamine H1 receptor


Bioorg Med Chem Lett 20: 2629-33 (2010)


Article DOI: 10.1016/j.bmcl.2010.02.055
BindingDB Entry DOI: 10.7270/Q2NG4QSV
More data for this
Ligand-Target Pair
Peripheral-Type Benzodiazepine Receptor


(Rattus norvegicus (rat))
BDBM22032
PNG
(1-(2-chlorophenyl)-N-methyl-N-(1-methylpropyl)isoq...)
Show SMILES CCC(C)N(C)C(=O)c1cc2ccccc2c(n1)-c1ccccc1Cl
Show InChI InChI=1S/C21H21ClN2O/c1-4-14(2)24(3)21(25)19-13-15-9-5-6-10-16(15)20(23-19)17-11-7-8-12-18(17)22/h5-14H,4H2,1-3H3
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0.310n/an/an/an/an/an/an/an/a



National Institute of Radiological Sciences

Curated by ChEMBL


Assay Description
Displacement of [11C]PK11195 from PBR receptor in rat brain membrane


Bioorg Med Chem Lett 19: 1707-10 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.093
BindingDB Entry DOI: 10.7270/Q2C82B6C
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cannabinoid receptor 1


(Rattus norvegicus (rat))
BDBM21278
PNG
(5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl...)
Show SMILES Cc1c(nn(c1-c1ccc(Cl)cc1)-c1ccc(Cl)cc1Cl)C(=O)NN1CCCCC1
Show InChI InChI=1S/C22H21Cl3N4O/c1-14-20(22(30)27-28-11-3-2-4-12-28)26-29(19-10-9-17(24)13-18(19)25)21(14)15-5-7-16(23)8-6-15/h5-10,13H,2-4,11-12H2,1H3,(H,27,30)
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0.310n/an/an/an/an/an/an/an/a



Neurogen Corporation

Curated by ChEMBL


Assay Description
Antagonist activity at rat CB1 receptor in SF9 cells assessed as inhibition of CP-55940-stimulated GTPgammaS binding


Bioorg Med Chem Lett 18: 3376-81 (2008)


Article DOI: 10.1016/j.bmcl.2008.04.022
BindingDB Entry DOI: 10.7270/Q2QR4Z0T
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (PI3K alpha)


(Mus musculus (Mouse))
BDBM50433038
PNG
(CHEMBL2375957 | US8633204, 299)
Show SMILES COc1ncc(cc1F)-c1cc2c(C)nc(N)nc2n([C@H]2CC[C@@H](CC2)OCC(N)=O)c1=O
Show InChI InChI=1S/C22H25FN6O4/c1-11-15-8-16(12-7-17(23)20(32-2)26-9-12)21(31)29(19(15)28-22(25)27-11)13-3-5-14(6-4-13)33-10-18(24)30/h7-9,13-14H,3-6,10H2,1-2H3,(H2,24,30)(H2,25,27,28)/t13-,14-
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0.312n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of mouse PI3Kalpha


Bioorg Med Chem Lett 23: 2787-92 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.020
BindingDB Entry DOI: 10.7270/Q2NZ890X
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50297310
PNG
((-)-Dimethyl-{2-[3-((R)-1-pyridin-2-yl-ethyl)-benz...)
Show SMILES C[C@H](c1c(CCN(C)C)oc2ccccc12)c1ccccn1
Show InChI InChI=1S/C19H22N2O/c1-14(16-9-6-7-12-20-16)19-15-8-4-5-10-17(15)22-18(19)11-13-21(2)3/h4-10,12,14H,11,13H2,1-3H3/t14-/m0/s1
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0.320n/an/an/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Displacement of [3H]N-methylscopolamine from human muscarinic M1 receptor expressed in CHO Flp-In cells by liquid scintillation counting


J Med Chem 52: 5307-10 (2009)


Article DOI: 10.1021/jm900933k
BindingDB Entry DOI: 10.7270/Q2057G0S
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 1


(Homo sapiens (Human))
BDBM50163592
PNG
((3,4-Dihydro-2H-1-oxa-9-aza-anthracen-6-yl)-(4-met...)
Show SMILES CO[C@H]1CC[C@H](CC1)C(=O)c1ccc2nc3OCCCc3cc2c1
Show InChI InChI=1S/C20H23NO3/c1-23-17-7-4-13(5-8-17)19(22)14-6-9-18-16(11-14)12-15-3-2-10-24-20(15)21-18/h6,9,11-13,17H,2-5,7-8,10H2,1H3/t13-,17+
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0.340n/an/an/an/an/an/an/an/a



National Institute of Radiological Sciences

Curated by ChEMBL


Assay Description
Binding affinity to mGluR1


Bioorg Med Chem 19: 102-10 (2011)


Article DOI: 10.1016/j.bmc.2010.11.048
BindingDB Entry DOI: 10.7270/Q21R6QSS
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (PI3K alpha)


(Mus musculus (Mouse))
BDBM50433032
PNG
(CHEMBL2376096)
Show SMILES COc1ccc(cn1)-c1cc2c(C)nc(N)nc2n([C@H]2CC[C@@H](CC2)OCC(O)=O)c1=O
Show InChI InChI=1S/C22H25N5O5/c1-12-16-9-17(13-3-8-18(31-2)24-10-13)21(30)27(20(16)26-22(23)25-12)14-4-6-15(7-5-14)32-11-19(28)29/h3,8-10,14-15H,4-7,11H2,1-2H3,(H,28,29)(H2,23,25,26)/t14-,15-
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0.350n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of mouse PI3Kalpha


Bioorg Med Chem Lett 23: 2787-92 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.020
BindingDB Entry DOI: 10.7270/Q2NZ890X
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50371333
PNG
(CHEMBL256671)
Show SMILES COC(=O)c1c(Cl)cc(Cl)cc1-c1cnc([C@@H](C)NC(=O)[C@@](C)(O)C(F)(F)F)c(F)c1
Show InChI InChI=1S/C19H16Cl2F4N2O4/c1-8(27-17(29)18(2,30)19(23,24)25)15-13(22)4-9(7-26-15)11-5-10(20)6-12(21)14(11)16(28)31-3/h4-8,30H,1-3H3,(H,27,29)/t8-,18-/m1/s1
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0.350n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human bradikinin B1 receptor expressed in CHO cells


Bioorg Med Chem Lett 18: 716-20 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.050
BindingDB Entry DOI: 10.7270/Q2GM8849
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))
BDBM50049528
PNG
(CHEMBL3317477)
Show SMILES CC(C(=O)NCc1ccc(nc1-c1ccc(F)c(C)c1)C(F)(F)F)c1ccc(NS(C)(=O)=O)c(F)c1
Show InChI InChI=1S/C24H22F5N3O3S/c1-13-10-16(4-7-18(13)25)22-17(6-9-21(31-22)24(27,28)29)12-30-23(33)14(2)15-5-8-20(19(26)11-15)32-36(3,34)35/h4-11,14,32H,12H2,1-3H3,(H,30,33)
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0.400n/an/an/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Antagonist activity against human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced channel activation by FLIPR assay


Bioorg Med Chem Lett 24: 4044-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.05.072
BindingDB Entry DOI: 10.7270/Q2JH3NTH
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))
BDBM50049534
PNG
(CHEMBL3319108)
Show SMILES CC(C(=O)NCc1ccc(nc1-c1ccc(F)cc1)C(F)(F)F)c1ccc(NS(C)(=O)=O)c(F)c1
Show InChI InChI=1S/C23H20F5N3O3S/c1-13(15-5-9-19(18(25)11-15)31-35(2,33)34)22(32)29-12-16-6-10-20(23(26,27)28)30-21(16)14-3-7-17(24)8-4-14/h3-11,13,31H,12H2,1-2H3,(H,29,32)
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0.400n/an/an/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Antagonist activity against human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced channel activation by FLIPR assay


Bioorg Med Chem Lett 24: 4044-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.05.072
BindingDB Entry DOI: 10.7270/Q2JH3NTH
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 1


(Homo sapiens (Human))
BDBM50301822
PNG
(5-(1-(2-fluoropyridin-3-yl)-5-methyl-1H-1,2,3-tria...)
Show SMILES CCCN1Cc2cc(ccc2C1=O)-c1nnn(c1C)-c1cccnc1F
Show InChI InChI=1S/C19H18FN5O/c1-3-9-24-11-14-10-13(6-7-15(14)19(24)26)17-12(2)25(23-22-17)16-5-4-8-21-18(16)20/h4-8,10H,3,9,11H2,1-2H3
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0.400n/an/an/an/an/an/an/an/a



National Institute of Radiological Sciences

Curated by ChEMBL


Assay Description
Binding affinity to mGluR1 by PET analysis


Bioorg Med Chem Lett 21: 2998-3001 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.046
BindingDB Entry DOI: 10.7270/Q2WH2Q9B
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 1


(Homo sapiens (Human))
BDBM50301822
PNG
(5-(1-(2-fluoropyridin-3-yl)-5-methyl-1H-1,2,3-tria...)
Show SMILES CCCN1Cc2cc(ccc2C1=O)-c1nnn(c1C)-c1cccnc1F
Show InChI InChI=1S/C19H18FN5O/c1-3-9-24-11-14-10-13(6-7-15(14)19(24)26)17-12(2)25(23-22-17)16-5-4-8-21-18(16)20/h4-8,10H,3,9,11H2,1-2H3
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0.400n/an/an/an/an/an/an/an/a



National Institute of Radiological Sciences

Curated by ChEMBL


Assay Description
Binding affinity to mGluR1


Bioorg Med Chem 19: 102-10 (2011)


Article DOI: 10.1016/j.bmc.2010.11.048
BindingDB Entry DOI: 10.7270/Q21R6QSS
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (Human))
BDBM50297307
PNG
(CHEMBL564226 | R-dimethindene)
Show SMILES C[C@H](C1=C(CCN(C)C)Cc2ccccc12)c1ccccn1
Show InChI InChI=1S/C20H24N2/c1-15(19-10-6-7-12-21-19)20-17(11-13-22(2)3)14-16-8-4-5-9-18(16)20/h4-10,12,15H,11,13-14H2,1-3H3/t15-/m0/s1
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0.400n/an/an/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Displacement of [3H]pyrilamine from human histamine H1 receptor expressed in CHO Flp-In cells by liquid scintillation counting


J Med Chem 52: 5307-10 (2009)


Article DOI: 10.1021/jm900933k
BindingDB Entry DOI: 10.7270/Q2057G0S
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Rattus norvegicus (rat))
BDBM50260806
PNG
(CHEMBL497557 | N-(1-(6-(3-chloropyridin-4-yl)-5-(4...)
Show SMILES CC(C)C(=O)NC1CCN(CC1)c1cnc(-c2ccc(cc2)C(F)(F)F)c(n1)-c1ccncc1Cl
Show InChI InChI=1S/C25H25ClF3N5O/c1-15(2)24(35)32-18-8-11-34(12-9-18)21-14-31-22(16-3-5-17(6-4-16)25(27,28)29)23(33-21)19-7-10-30-13-20(19)26/h3-7,10,13-15,18H,8-9,11-12H2,1-2H3,(H,32,35)
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0.410n/an/an/an/an/an/an/an/a



Neurogen Corporation

Curated by ChEMBL


Assay Description
Antagonist activity at rat CB1 receptor in SF9 cells assessed as inhibition of CP-55940-stimulated GTPgammaS binding


Bioorg Med Chem Lett 18: 3376-81 (2008)


Article DOI: 10.1016/j.bmcl.2008.04.022
BindingDB Entry DOI: 10.7270/Q2QR4Z0T
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50371320
PNG
(CHEMBL271283)
Show SMILES C[C@@H](NC(=O)[C@@](C)(O)C(F)(F)F)c1ncc(cc1Cl)-c1cc(Cl)cc(F)c1-c1nnn(C)n1
Show InChI InChI=1S/C19H16Cl2F4N6O2/c1-8(27-17(32)18(2,33)19(23,24)25)15-12(21)4-9(7-26-15)11-5-10(20)6-13(22)14(11)16-28-30-31(3)29-16/h4-8,33H,1-3H3,(H,27,32)/t8-,18-/m1/s1
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0.430n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human bradikinin B1 receptor expressed in CHO cells


Bioorg Med Chem Lett 18: 716-20 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.050
BindingDB Entry DOI: 10.7270/Q2GM8849
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM21278
PNG
(5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl...)
Show SMILES Cc1c(nn(c1-c1ccc(Cl)cc1)-c1ccc(Cl)cc1Cl)C(=O)NN1CCCCC1
Show InChI InChI=1S/C22H21Cl3N4O/c1-14-20(22(30)27-28-11-3-2-4-12-28)26-29(19-10-9-17(24)13-18(19)25)21(14)15-5-7-16(23)8-6-15/h5-10,13H,2-4,11-12H2,1H3,(H,27,30)
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0.430n/an/an/an/an/an/an/an/a



Neurogen Corporation

Curated by ChEMBL


Assay Description
Antagonist activity at human CB1 receptor expressed in SF9 cells assessed as inhibition of CP-55940-stimulated GTPgammaS binding


Bioorg Med Chem Lett 18: 3376-81 (2008)


Article DOI: 10.1016/j.bmcl.2008.04.022
BindingDB Entry DOI: 10.7270/Q2QR4Z0T
More data for this
Ligand-Target Pair
Peripheral-Type Benzodiazepine Receptor


(Rattus norvegicus (rat))
BDBM50266861
PNG
(CHEMBL515622 | N-benzyl-N-ethyl-2-(7-(2-fluoroethy...)
Show SMILES CCN(Cc1ccccc1)C(=O)Cn1c2nc(ncc2n(CCF)c1=O)-c1ccccc1
Show InChI InChI=1S/C24H24FN5O2/c1-2-28(16-18-9-5-3-6-10-18)21(31)17-30-23-20(29(14-13-25)24(30)32)15-26-22(27-23)19-11-7-4-8-12-19/h3-12,15H,2,13-14,16-17H2,1H3
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0.490n/an/an/an/an/an/an/an/a



National Institute of Radiological Sciences

Curated by ChEMBL


Assay Description
Displacement of [11C]PK11195 from PBR receptor in rat brain membrane


Bioorg Med Chem Lett 19: 1707-10 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.093
BindingDB Entry DOI: 10.7270/Q2C82B6C
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))
BDBM50049530
PNG
(CHEMBL3319115)
Show SMILES CC(C(=O)NCc1ccc(nc1-c1ccc(cc1)C(C)(C)C)C(F)(F)F)c1ccc(NS(C)(=O)=O)c(F)c1
Show InChI InChI=1S/C27H29F4N3O3S/c1-16(18-8-12-22(21(28)14-18)34-38(5,36)37)25(35)32-15-19-9-13-23(27(29,30)31)33-24(19)17-6-10-20(11-7-17)26(2,3)4/h6-14,16,34H,15H2,1-5H3,(H,32,35)
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0.5n/an/an/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Antagonist activity against human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced channel activation by FLIPR assay


Bioorg Med Chem Lett 24: 4044-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.05.072
BindingDB Entry DOI: 10.7270/Q2JH3NTH
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))
BDBM50049533
PNG
(CHEMBL3319112)
Show SMILES CC(C(=O)NCc1ccc(nc1-c1cccc(Cl)c1)C(F)(F)F)c1ccc(NS(C)(=O)=O)c(F)c1
Show InChI InChI=1S/C23H20ClF4N3O3S/c1-13(14-6-8-19(18(25)11-14)31-35(2,33)34)22(32)29-12-16-7-9-20(23(26,27)28)30-21(16)15-4-3-5-17(24)10-15/h3-11,13,31H,12H2,1-2H3,(H,29,32)
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0.5n/an/an/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Antagonist activity against human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced channel activation by FLIPR assay


Bioorg Med Chem Lett 24: 4044-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.05.072
BindingDB Entry DOI: 10.7270/Q2JH3NTH
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (Human))
BDBM50316938
PNG
(1-(4-fluorobenzyl)-2-(1-methylpiperidin-3-yl)-1H-b...)
Show SMILES CN1CCCC(C1)c1nc2ccccc2n1Cc1ccc(F)cc1
Show InChI InChI=1S/C20H22FN3/c1-23-12-4-5-16(14-23)20-22-18-6-2-3-7-19(18)24(20)13-15-8-10-17(21)11-9-15/h2-3,6-11,16H,4-5,12-14H2,1H3
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0.5n/an/an/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Antagonist activity at histamine H1 receptor


Bioorg Med Chem Lett 22: 421-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.115
BindingDB Entry DOI: 10.7270/Q2J103KS
More data for this
Ligand-Target Pair
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