Found 14 hits Enz. Inhib. hit(s) with all data for entry = 50033589 Target/Host
(Institution) | Ligand | Target/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 | pH | Temp
°C |
|---|
B1 bradykinin receptor
(Homo sapiens (Human)) | BDBM50184183
(3,3'-difluoro-4'-{[5-(4-pyridin-4-yl-piperazine-1-...)Show SMILES COC(=O)c1c(F)cccc1-c1ccc(CNc2ccc(cn2)C(=O)N2CCN(CC2)c2ccncc2)c(F)c1 Show InChI InChI=1S/C30H27F2N5O3/c1-40-30(39)28-24(3-2-4-25(28)31)20-5-6-21(26(32)17-20)18-34-27-8-7-22(19-35-27)29(38)37-15-13-36(14-16-37)23-9-11-33-12-10-23/h2-12,17,19H,13-16,18H2,1H3,(H,34,35) | PDB
KEGG
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| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 0.0450 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Heptares Therapeutics Limited
Curated by ChEMBL
| Assay Description
Antagonist activity at human bradykinin B1 receptor expressed in human HEK293 cells assessed as calcium flux by FLIPR assay |
J Med Chem 54: 4283-311 (2011)
Article DOI: 10.1021/jm200371q
BindingDB Entry DOI: 10.7270/Q23N23RZ |
More data for this
Ligand-Target Pair | |
Beta-2 adrenergic receptor
(Homo sapiens (Human)) | BDBM50274013
(1-(4-benzhydrylpiperazin-1-yl)-3-(3-methyl-1H-indo...)Show SMILES Cc1c[nH]c2cccc(OCC(O)CN3CCN(CC3)C(c3ccccc3)c3ccccc3)c12 Show InChI InChI=1S/C29H33N3O2/c1-22-19-30-26-13-8-14-27(28(22)26)34-21-25(33)20-31-15-17-32(18-16-31)29(23-9-4-2-5-10-23)24-11-6-3-7-12-24/h2-14,19,25,29-30,33H,15-18,20-21H2,1H3 | PDB
MMDB
Reactome pathway
KEGG
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CHEMBL
PC cid
PC sid
UniChem
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| Article
PubMed
| 0.300 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Heptares Therapeutics Limited
Curated by ChEMBL
| Assay Description
Displacement of radioligand from human adrenergic beta2 receptor |
J Med Chem 54: 4283-311 (2011)
Article DOI: 10.1021/jm200371q
BindingDB Entry DOI: 10.7270/Q23N23RZ |
More data for this
Ligand-Target Pair | |
Beta-2 adrenergic receptor
(Homo sapiens (Human)) | BDBM50347779
(CHEMBL1233771)Show SMILES CCOC(=O)c1oc2cccc(OC[C@@H](O)CNC(C)C)c2c1C |r| Show InChI InChI=1S/C18H25NO5/c1-5-22-18(21)17-12(4)16-14(7-6-8-15(16)24-17)23-10-13(20)9-19-11(2)3/h6-8,11,13,19-20H,5,9-10H2,1-4H3/t13-/m0/s1 | PDB
MMDB
Reactome pathway
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MMDB
PC cid
PC sid
PDB
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| Article
PubMed
| 9 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Heptares Therapeutics Limited
Curated by ChEMBL
| Assay Description
Displacement of radioligand from human adrenergic beta2 receptor |
J Med Chem 54: 4283-311 (2011)
Article DOI: 10.1021/jm200371q
BindingDB Entry DOI: 10.7270/Q23N23RZ |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50315603
(2-(furan-2-yl)-5-phenoxy-[1,2,4]triazolo[1,5-a][1,...)Show InChI InChI=1S/C14H10N6O2/c15-12-17-14(22-9-5-2-1-3-6-9)18-13-16-11(19-20(12)13)10-7-4-8-21-10/h1-8H,(H2,15,16,17,18,19) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
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| CHEMBL
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PC sid
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| Article
PubMed
| 18 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Heptares Therapeutics Limited
Curated by ChEMBL
| Assay Description
Displacement of radioligand from human adenosine A2A receptor |
J Med Chem 54: 4283-311 (2011)
Article DOI: 10.1021/jm200371q
BindingDB Entry DOI: 10.7270/Q23N23RZ |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50306766
(CHEMBL604535 | N2-(5-chloro-2-methoxyphenyl)-6-(3-...)Show SMILES COc1ccc(Cl)cc1Nc1nc(N)nc(n1)-c1oc2ccccc2c1C Show InChI InChI=1S/C19H16ClN5O2/c1-10-12-5-3-4-6-14(12)27-16(10)17-23-18(21)25-19(24-17)22-13-9-11(20)7-8-15(13)26-2/h3-9H,1-2H3,(H3,21,22,23,24,25) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
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PC cid
PC sid
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| Article
PubMed
| 32 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Heptares Therapeutics Limited
Curated by ChEMBL
| Assay Description
Displacement of radioligand from human adenosine A2A receptor |
J Med Chem 54: 4283-311 (2011)
Article DOI: 10.1021/jm200371q
BindingDB Entry DOI: 10.7270/Q23N23RZ |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50318244
((R)-N-(3-phenyl-1H-1,2,4-triazol-5-yl)-2-(m-tolylo...)Show SMILES C[C@@H](Oc1cccc(C)c1)C(=O)Nc1nnc([nH]1)-c1ccccc1 |r| Show InChI InChI=1S/C18H18N4O2/c1-12-7-6-10-15(11-12)24-13(2)17(23)20-18-19-16(21-22-18)14-8-4-3-5-9-14/h3-11,13H,1-2H3,(H2,19,20,21,22,23)/t13-/m1/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
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CHEMBL
PC cid
PC sid
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| Article
PubMed
| 200 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Heptares Therapeutics Limited
Curated by ChEMBL
| Assay Description
Displacement of radioligand from human adenosine A2A receptor |
J Med Chem 54: 4283-311 (2011)
Article DOI: 10.1021/jm200371q
BindingDB Entry DOI: 10.7270/Q23N23RZ |
More data for this
Ligand-Target Pair | |
Beta-2 adrenergic receptor
(Homo sapiens (Human)) | BDBM50347780
(CHEMBL1626224)Show InChI InChI=1S/C17H21NO2/c1-14(19)13-18-11-12-20-17-10-6-5-9-16(17)15-7-3-2-4-8-15/h2-10,14,18-19H,11-13H2,1H3 | PDB
MMDB
Reactome pathway
KEGG
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| Purchase
CHEMBL
PC cid
PC sid
UniChem
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| Article
PubMed
| 470 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Heptares Therapeutics Limited
Curated by ChEMBL
| Assay Description
Displacement of radioligand from human adrenergic beta2 receptor |
J Med Chem 54: 4283-311 (2011)
Article DOI: 10.1021/jm200371q
BindingDB Entry DOI: 10.7270/Q23N23RZ |
More data for this
Ligand-Target Pair | |
B1 bradykinin receptor
(Homo sapiens (Human)) | BDBM50184194
(3,3'-difluoro-4'-(pyridin-2-ylaminomethyl)-bipheny...)Show InChI InChI=1S/C20H16F2N2O2/c1-26-20(25)19-15(5-4-6-16(19)21)13-8-9-14(17(22)11-13)12-24-18-7-2-3-10-23-18/h2-11H,12H2,1H3,(H,23,24) | PDB
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| Article
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| 815 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Heptares Therapeutics Limited
Curated by ChEMBL
| Assay Description
Antagonist activity at human bradykinin B1 receptor expressed in human HEK293 cells assessed as calcium flux by FLIPR assay |
J Med Chem 54: 4283-311 (2011)
Article DOI: 10.1021/jm200371q
BindingDB Entry DOI: 10.7270/Q23N23RZ |
More data for this
Ligand-Target Pair | |
Beta-3 adrenergic receptor
(Homo sapiens (Human)) | BDBM50296957
(4'-(2-((1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan...)Show SMILES CC(C)Oc1cc(ccc1C(=O)NS(C)(=O)=O)-c1ccc(CCN[C@@H](C)[C@H](O)c2ccc(O)cc2)cc1 |r| Show InChI InChI=1S/C28H34N2O6S/c1-18(2)36-26-17-23(11-14-25(26)28(33)30-37(4,34)35)21-7-5-20(6-8-21)15-16-29-19(3)27(32)22-9-12-24(31)13-10-22/h5-14,17-19,27,29,31-32H,15-16H2,1-4H3,(H,30,33)/t19-,27-/m0/s1 | PDB
Reactome pathway
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| CHEMBL
PC cid
PC sid
UniChem
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| Article
PubMed
| n/a | n/a | n/a | n/a | 0.160 | n/a | n/a | n/a | n/a |
Heptares Therapeutics Limited
Curated by ChEMBL
| Assay Description
Agonist activity at human adrenergic beta3 receptor by radioligand binding assay |
J Med Chem 54: 4283-311 (2011)
Article DOI: 10.1021/jm200371q
BindingDB Entry DOI: 10.7270/Q23N23RZ |
More data for this
Ligand-Target Pair | |
Hydroxycarboxylic acid receptor 2
(Homo sapiens (Human)) | BDBM50347784
(CHEMBL1802361)Show InChI InChI=1S/C19H15NO5/c21-14-7-5-13-10-15(8-6-12(13)9-14)25-11-18(22)20-17-4-2-1-3-16(17)19(23)24/h1-10,21H,11H2,(H,20,22)(H,23,24) | PDB
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| CHEMBL
PC cid
PC sid
UniChem
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| Article
PubMed
| n/a | n/a | n/a | n/a | 380 | n/a | n/a | n/a | n/a |
Heptares Therapeutics Limited
Curated by ChEMBL
| Assay Description
Agonist activity at GPR109a |
J Med Chem 54: 4283-311 (2011)
Article DOI: 10.1021/jm200371q
BindingDB Entry DOI: 10.7270/Q23N23RZ |
More data for this
Ligand-Target Pair | |
Muscarinic acetylcholine receptor M1
(Homo sapiens (Human)) | BDBM50347782
(CHEMBL1802360)Show SMILES Fc1ccc(OCCCN2CCC(CC2)n2c3ccccc3[nH]c2=O)cc1 Show InChI InChI=1S/C21H24FN3O2/c22-16-6-8-18(9-7-16)27-15-3-12-24-13-10-17(11-14-24)25-20-5-2-1-4-19(20)23-21(25)26/h1-2,4-9,17H,3,10-15H2,(H,23,26) | UniProtKB/SwissProt
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| n/a | n/a | n/a | n/a | 400 | n/a | n/a | n/a | n/a |
Heptares Therapeutics Limited
Curated by ChEMBL
| Assay Description
Agonist activity at human M1 muscarinic receptor expressed in CHO cells assessed as inhibition of carbachol-stimulated phosphatidyl-inositol hydrolys... |
J Med Chem 54: 4283-311 (2011)
Article DOI: 10.1021/jm200371q
BindingDB Entry DOI: 10.7270/Q23N23RZ |
More data for this
Ligand-Target Pair | |
Beta-2 adrenergic receptor
(Homo sapiens (Human)) | BDBM50347781
(CHEMBL1802359)Show SMILES CC(C)(C)NC[C@H](O)c1ccc2O[B-](O)(O)OCc2c1 |r| Show InChI InChI=1S/C13H21BNO5/c1-13(2,3)15-7-11(16)9-4-5-12-10(6-9)8-19-14(17,18)20-12/h4-6,11,15-18H,7-8H2,1-3H3/q-1/t11-/m0/s1 | PDB
MMDB
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| CHEMBL
PC cid
PC sid
UniChem
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| Article
PubMed
| n/a | n/a | n/a | 100 | n/a | n/a | n/a | n/a | n/a |
Heptares Therapeutics Limited
Curated by ChEMBL
| Assay Description
Binding affinity to human adrenergic beta2 receptor by radioligand binding assay |
J Med Chem 54: 4283-311 (2011)
Article DOI: 10.1021/jm200371q
BindingDB Entry DOI: 10.7270/Q23N23RZ |
More data for this
Ligand-Target Pair | |
Hydroxycarboxylic acid receptor 2
(Homo sapiens (Human)) | BDBM23517
(2-[2-(4-methoxyphenoxy)acetamido]benzoic acid | Bi...)Show InChI InChI=1S/C16H15NO5/c1-21-11-6-8-12(9-7-11)22-10-15(18)17-14-5-3-2-4-13(14)16(19)20/h2-9H,10H2,1H3,(H,17,18)(H,19,20) | PDB
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PC sid
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| Article
PubMed
| n/a | n/a | n/a | n/a | 1.25E+4 | n/a | n/a | n/a | n/a |
Heptares Therapeutics Limited
Curated by ChEMBL
| Assay Description
Agonist activity at GPR109a |
J Med Chem 54: 4283-311 (2011)
Article DOI: 10.1021/jm200371q
BindingDB Entry DOI: 10.7270/Q23N23RZ |
More data for this
Ligand-Target Pair | |
Muscarinic acetylcholine receptor M1
(Homo sapiens (Human)) | BDBM50347783
(CHEMBL1223753)Show InChI InChI=1S/C18H24FN3O2/c1-12-10-17-16(11-15(12)19)20-18(23)22(17)14-2-6-21(7-3-14)13-4-8-24-9-5-13/h10-11,13-14H,2-9H2,1H3,(H,20,23) | UniProtKB/SwissProt
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| n/a | n/a | n/a | n/a | 8 | n/a | n/a | n/a | n/a |
Heptares Therapeutics Limited
Curated by ChEMBL
| Assay Description
Agonist activity at human M1 muscarinic receptor expressed in CHO cells assessed as inhibition of carbachol-stimulated phosphatidyl-inositol hydrolys... |
J Med Chem 54: 4283-311 (2011)
Article DOI: 10.1021/jm200371q
BindingDB Entry DOI: 10.7270/Q23N23RZ |
More data for this
Ligand-Target Pair | |
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