Found 126 hits with Last Name = 'higgins' and Initial = 'ga' 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 |
|---|
5-hydroxytryptamine receptor 1D
(Homo sapiens (Human)) | BDBM79215
(CHEMBL15928 | GR 127935 | GR 127935 hydrochloride ...)Show SMILES COc1ccc(NC(=O)c2ccc(cc2)-c2ccc(cc2C)-c2noc(C)n2)cc1N1CCN(C)CC1 Show InChI InChI=1S/C29H31N5O3/c1-19-17-23(28-30-20(2)37-32-28)9-11-25(19)21-5-7-22(8-6-21)29(35)31-24-10-12-27(36-4)26(18-24)34-15-13-33(3)14-16-34/h5-12,17-18H,13-16H2,1-4H3,(H,31,35) | PDB
Reactome pathway
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| Article
PubMed
| 0.126 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Glaxo Research and Development Ltd.
Curated by ChEMBL
| Assay Description
Binding affinity against 5-hydroxytryptamine 1D receptor beta |
J Med Chem 37: 2253-7 (1994)
Article DOI: 10.1021/jm00041a001
BindingDB Entry DOI: 10.7270/Q29889QB |
More data for this
Ligand-Target Pair | |
Substance-P receptor
(Homo sapiens (Human)) | BDBM50178575
(2-(3,5-bis(trifluoromethyl)phenyl)-N-(6-(4-hydroxy...)Show SMILES CN(C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cnc(cc1-c1ccccc1C)N1CCC(O)CC1 Show InChI InChI=1S/C30H31F6N3O2/c1-18-7-5-6-8-23(18)24-16-26(39-11-9-22(40)10-12-39)37-17-25(24)38(4)27(41)28(2,3)19-13-20(29(31,32)33)15-21(14-19)30(34,35)36/h5-8,13-17,22,40H,9-12H2,1-4H3 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.400 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
F. Hoffmann-La Roche Ltd
Curated by ChEMBL
| Assay Description
Displacement of [3H]-labeled substance P from cloned human NK1 receptor expressed in CHO cells |
Bioorg Med Chem Lett 16: 1362-5 (2006)
Article DOI: 10.1016/j.bmcl.2005.11.047
BindingDB Entry DOI: 10.7270/Q2D50MJP |
More data for this
Ligand-Target Pair | |
Substance-P receptor
(Homo sapiens (Human)) | BDBM50178558
(2-(3,5-bis(trifluoromethyl)phenyl)-N,2-dimethyl-N-...)Show SMILES CN(C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cnc(nc1-c1ccccc1C)N1CCN(C)CC1 Show InChI InChI=1S/C29H31F6N5O/c1-18-8-6-7-9-22(18)24-23(17-36-26(37-24)40-12-10-38(4)11-13-40)39(5)25(41)27(2,3)19-14-20(28(30,31)32)16-21(15-19)29(33,34)35/h6-9,14-17H,10-13H2,1-5H3 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
| Article
PubMed
| 0.440 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
F. Hoffmann-La Roche Ltd
Curated by ChEMBL
| Assay Description
Displacement of [3H]-labeled substance P from cloned human NK1 receptor expressed in CHO cells |
Bioorg Med Chem Lett 16: 1362-5 (2006)
Article DOI: 10.1016/j.bmcl.2005.11.047
BindingDB Entry DOI: 10.7270/Q2D50MJP |
More data for this
Ligand-Target Pair | |
Substance-P receptor
(Homo sapiens (Human)) | BDBM50178565
(CHEMBL206488 | N-(3,5-bis(trifluoromethyl)benzyl)-...)Show SMILES CN(Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=O)c1cnc(cc1-c1ccccc1C)N1CCN(C)CC1 Show InChI InChI=1S/C28H28F6N4O/c1-18-6-4-5-7-22(18)23-15-25(38-10-8-36(2)9-11-38)35-16-24(23)26(39)37(3)17-19-12-20(27(29,30)31)14-21(13-19)28(32,33)34/h4-7,12-16H,8-11,17H2,1-3H3 | PDB
MMDB
Reactome pathway
KEGG
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PC cid
PC sid
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| Article
PubMed
| 0.580 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
F. Hoffmann-La Roche Ltd
Curated by ChEMBL
| Assay Description
Displacement of [3H]-labeled substance P from cloned human NK1 receptor expressed in CHO cells |
Bioorg Med Chem Lett 16: 1362-5 (2006)
Article DOI: 10.1016/j.bmcl.2005.11.047
BindingDB Entry DOI: 10.7270/Q2D50MJP |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50243660
(2-Furan-2-yl-7-[2-(7-nitro-1,2,4,5-tetrahydro-benz...)Show SMILES Nc1nc2n(CCN3CCc4ccc(cc4CC3)[N+]([O-])=O)ncc2c2nc(nn12)-c1ccco1 Show InChI InChI=1S/C22H21N9O3/c23-22-26-20-17(21-25-19(27-30(21)22)18-2-1-11-34-18)13-24-29(20)10-9-28-7-5-14-3-4-16(31(32)33)12-15(14)6-8-28/h1-4,11-13H,5-10H2,(H2,23,26) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 0.700 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Schering-Plough Research Institute
Curated by ChEMBL
| Assay Description
Antagonist activity at human adenosine A2A receptor |
Bioorg Med Chem Lett 18: 4204-9 (2008)
Article DOI: 10.1016/j.bmcl.2008.05.069
BindingDB Entry DOI: 10.7270/Q2JS9Q7R |
More data for this
Ligand-Target Pair | |
Substance-P receptor
(Homo sapiens (Human)) | BDBM50178574
(2-(3,5-bis(trifluoromethyl)phenyl)-N,2-dimethyl-N-...)Show SMILES CN(C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cnc(cc1-c1ccccc1C)N1CCN(C)CC1 Show InChI InChI=1S/C30H32F6N4O/c1-19-8-6-7-9-23(19)24-17-26(40-12-10-38(4)11-13-40)37-18-25(24)39(5)27(41)28(2,3)20-14-21(29(31,32)33)16-22(15-20)30(34,35)36/h6-9,14-18H,10-13H2,1-5H3 | PDB
MMDB
Reactome pathway
KEGG
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CHEMBL
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| DrugBank
PDB
Article
PubMed
| 0.950 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
F. Hoffmann-La Roche Ltd
Curated by ChEMBL
| Assay Description
Displacement of [3H]-labeled substance P from cloned human NK1 receptor expressed in CHO cells |
Bioorg Med Chem Lett 16: 1362-5 (2006)
Article DOI: 10.1016/j.bmcl.2005.11.047
BindingDB Entry DOI: 10.7270/Q2D50MJP |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Substance-P receptor
(Homo sapiens (Human)) | BDBM50178561
(2-(3,5-bis(trifluoromethyl)phenyl)-N,2-dimethyl-N-...)Show SMILES CN(C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cnc(cc1-c1ccccc1C)N1CCOCC1 Show InChI InChI=1S/C29H29F6N3O2/c1-18-7-5-6-8-22(18)23-16-25(38-9-11-40-12-10-38)36-17-24(23)37(4)26(39)27(2,3)19-13-20(28(30,31)32)15-21(14-19)29(33,34)35/h5-8,13-17H,9-12H2,1-4H3 | PDB
MMDB
Reactome pathway
KEGG
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PubMed
| 1 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
F. Hoffmann-La Roche Ltd
Curated by ChEMBL
| Assay Description
Displacement of [3H]-labeled substance P from cloned human NK1 receptor expressed in CHO cells |
Bioorg Med Chem Lett 16: 1362-5 (2006)
Article DOI: 10.1016/j.bmcl.2005.11.047
BindingDB Entry DOI: 10.7270/Q2D50MJP |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50243661
(7-[2-(7-Bromo-1,2,4,5-tetrahydro-benzo[d]azepin-3-...)Show SMILES Nc1nc2n(CCN3CCc4ccc(Br)cc4CC3)ncc2c2nc(nn12)-c1ccco1 Show InChI InChI=1S/C22H21BrN8O/c23-16-4-3-14-5-7-29(8-6-15(14)12-16)9-10-30-20-17(13-25-30)21-26-19(18-2-1-11-32-18)28-31(21)22(24)27-20/h1-4,11-13H,5-10H2,(H2,24,27) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 1.10 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Schering-Plough Research Institute
Curated by ChEMBL
| Assay Description
Antagonist activity at human adenosine A2A receptor |
Bioorg Med Chem Lett 18: 4204-9 (2008)
Article DOI: 10.1016/j.bmcl.2008.05.069
BindingDB Entry DOI: 10.7270/Q2JS9Q7R |
More data for this
Ligand-Target Pair | |
Substance-P receptor
(Homo sapiens (Human)) | BDBM50178572
(2-(3,5-bis(trifluoromethyl)phenyl)-N,2-dimethyl-N-...)Show SMILES CN(C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1nc(ncc1-c1ccccc1C)N1CCN(C)CC1 Show InChI InChI=1S/C29H31F6N5O/c1-18-8-6-7-9-22(18)23-17-36-26(40-12-10-38(4)11-13-40)37-24(23)39(5)25(41)27(2,3)19-14-20(28(30,31)32)16-21(15-19)29(33,34)35/h6-9,14-17H,10-13H2,1-5H3 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
| Article
PubMed
| 1.10 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
F. Hoffmann-La Roche Ltd
Curated by ChEMBL
| Assay Description
Displacement of [3H]-labeled substance P from cloned human NK1 receptor expressed in CHO cells |
Bioorg Med Chem Lett 16: 1362-5 (2006)
Article DOI: 10.1016/j.bmcl.2005.11.047
BindingDB Entry DOI: 10.7270/Q2D50MJP |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 1D
(Homo sapiens (Human)) | BDBM79215
(CHEMBL15928 | GR 127935 | GR 127935 hydrochloride ...)Show SMILES COc1ccc(NC(=O)c2ccc(cc2)-c2ccc(cc2C)-c2noc(C)n2)cc1N1CCN(C)CC1 Show InChI InChI=1S/C29H31N5O3/c1-19-17-23(28-30-20(2)37-32-28)9-11-25(19)21-5-7-22(8-6-21)29(35)31-24-10-12-27(36-4)26(18-24)34-15-13-33(3)14-16-34/h5-12,17-18H,13-16H2,1-4H3,(H,31,35) | PDB
Reactome pathway
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| Article
PubMed
| 1.30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Glaxo Research and Development Ltd.
Curated by ChEMBL
| Assay Description
Binding affinity against 5-hydroxytryptamine 1D receptor alpha |
J Med Chem 37: 2253-7 (1994)
Article DOI: 10.1021/jm00041a001
BindingDB Entry DOI: 10.7270/Q29889QB |
More data for this
Ligand-Target Pair | |
Substance-P receptor
(Homo sapiens (Human)) | BDBM50178586
(2-(3,5-bis-trifluoromethyl-phenyl)-N-[6-(1,1-dioxo...)Show SMILES CN(C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cnc(cc1-c1ccccc1C)N1CCS(=O)(=O)CC1 Show InChI InChI=1S/C29H29F6N3O3S/c1-18-7-5-6-8-22(18)23-16-25(38-9-11-42(40,41)12-10-38)36-17-24(23)37(4)26(39)27(2,3)19-13-20(28(30,31)32)15-21(14-19)29(33,34)35/h5-8,13-17H,9-12H2,1-4H3 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 1.30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
F. Hoffmann-La Roche Ltd
Curated by ChEMBL
| Assay Description
Displacement of [3H]-labeled substance P from cloned human NK1 receptor expressed in CHO cells |
Bioorg Med Chem Lett 16: 1362-5 (2006)
Article DOI: 10.1016/j.bmcl.2005.11.047
BindingDB Entry DOI: 10.7270/Q2D50MJP |
More data for this
Ligand-Target Pair | |
Substance-P receptor
(Homo sapiens (Human)) | BDBM50178581
(2'-methyl-5-(4-methyl-piperazin-1-yl)-biphenyl-2-c...)Show SMILES CN(Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=O)c1ccc(cc1-c1ccccc1C)N1CCN(C)CC1 Show InChI InChI=1S/C29H29F6N3O/c1-19-6-4-5-7-24(19)26-17-23(38-12-10-36(2)11-13-38)8-9-25(26)27(39)37(3)18-20-14-21(28(30,31)32)16-22(15-20)29(33,34)35/h4-9,14-17H,10-13,18H2,1-3H3 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
| Article
PubMed
| 1.40 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
F. Hoffmann-La Roche Ltd
Curated by ChEMBL
| Assay Description
Displacement of [3H]-labeled substance P from cloned human NK1 receptor expressed in CHO cells |
Bioorg Med Chem Lett 16: 1362-5 (2006)
Article DOI: 10.1016/j.bmcl.2005.11.047
BindingDB Entry DOI: 10.7270/Q2D50MJP |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50243027
(2-Furan-2-yl-7-{2-[8-(2-methoxy-ethoxy)-3,4-dihydr...)Show SMILES COCCOc1cccc2CCN(CCn3ncc4c3nc(N)n3nc(nc43)-c3ccco3)Cc12 Show InChI InChI=1S/C24H26N8O3/c1-33-12-13-35-19-5-2-4-16-7-8-30(15-18(16)19)9-10-31-22-17(14-26-31)23-27-21(20-6-3-11-34-20)29-32(23)24(25)28-22/h2-6,11,14H,7-10,12-13,15H2,1H3,(H2,25,28) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 1.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Schering-Plough Research Institute
Curated by ChEMBL
| Assay Description
Antagonist activity at human adenosine A2A receptor |
Bioorg Med Chem Lett 18: 4204-9 (2008)
Article DOI: 10.1016/j.bmcl.2008.05.069
BindingDB Entry DOI: 10.7270/Q2JS9Q7R |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50242875
(7-[2-(3-Bromo-7,8-dihydro-5H-[1,6]naphthyridin-6-y...)Show SMILES Nc1nc2n(CCN3CCc4ncc(Br)cc4C3)ncc2c2nc(nn12)-c1ccco1 Show InChI InChI=1S/C20H18BrN9O/c21-13-8-12-11-28(4-3-15(12)23-9-13)5-6-29-18-14(10-24-29)19-25-17(16-2-1-7-31-16)27-30(19)20(22)26-18/h1-2,7-10H,3-6,11H2,(H2,22,26) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 1.60 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Schering-Plough Research Institute
Curated by ChEMBL
| Assay Description
Antagonist activity at human adenosine A2A receptor |
Bioorg Med Chem Lett 18: 4204-9 (2008)
Article DOI: 10.1016/j.bmcl.2008.05.069
BindingDB Entry DOI: 10.7270/Q2JS9Q7R |
More data for this
Ligand-Target Pair | |
Substance-P receptor
(Homo sapiens (Human)) | BDBM50178562
(2-(3,5-bis(trifluoromethyl)phenyl)-N,2-dimethyl-N-...)Show SMILES CN(C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(ncc1-c1ccccc1C)N1CCN(C)CC1 Show InChI InChI=1S/C30H32F6N4O/c1-19-8-6-7-9-23(19)24-18-37-26(40-12-10-38(4)11-13-40)17-25(24)39(5)27(41)28(2,3)20-14-21(29(31,32)33)16-22(15-20)30(34,35)36/h6-9,14-18H,10-13H2,1-5H3 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 1.70 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
F. Hoffmann-La Roche Ltd
Curated by ChEMBL
| Assay Description
Displacement of [3H]-labeled substance P from cloned human NK1 receptor expressed in CHO cells |
Bioorg Med Chem Lett 16: 1362-5 (2006)
Article DOI: 10.1016/j.bmcl.2005.11.047
BindingDB Entry DOI: 10.7270/Q2D50MJP |
More data for this
Ligand-Target Pair | |
Substance-P receptor
(Homo sapiens (Human)) | BDBM50178557
(CHEMBL205829 | N-(3,5-bis(trifluoromethyl)benzyl)-...)Show SMILES CN(Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=O)c1cnc(nc1-c1ccccc1C)N1CCN(C)CC1 Show InChI InChI=1S/C27H27F6N5O/c1-17-6-4-5-7-21(17)23-22(15-34-25(35-23)38-10-8-36(2)9-11-38)24(39)37(3)16-18-12-19(26(28,29)30)14-20(13-18)27(31,32)33/h4-7,12-15H,8-11,16H2,1-3H3 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
| Article
PubMed
| 1.70 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
F. Hoffmann-La Roche Ltd
Curated by ChEMBL
| Assay Description
Displacement of [3H]-labeled substance P from cloned human NK1 receptor expressed in CHO cells |
Bioorg Med Chem Lett 16: 1362-5 (2006)
Article DOI: 10.1016/j.bmcl.2005.11.047
BindingDB Entry DOI: 10.7270/Q2D50MJP |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50243025
(7-[2-(6,7-Dimethoxy-3-methyl-3,4-dihydro-1H-isoqui...)Show SMILES COc1cc2CC(C)N(CCn3ncc4c3nc(N)n3nc(nc43)-c3ccco3)Cc2cc1OC Show InChI InChI=1S/C24H26N8O3/c1-14-9-15-10-19(33-2)20(34-3)11-16(15)13-30(14)6-7-31-22-17(12-26-31)23-27-21(18-5-4-8-35-18)29-32(23)24(25)28-22/h4-5,8,10-12,14H,6-7,9,13H2,1-3H3,(H2,25,28) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
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| Article
PubMed
| 1.90 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Schering-Plough Research Institute
Curated by ChEMBL
| Assay Description
Antagonist activity at human adenosine A2A receptor |
Bioorg Med Chem Lett 18: 4204-9 (2008)
Article DOI: 10.1016/j.bmcl.2008.05.069
BindingDB Entry DOI: 10.7270/Q2JS9Q7R |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50243696
(2-Furan-2-yl-7-[2-(7-methoxy-1,2,4,5-tetrahydro-be...)Show SMILES COc1ccc2CCN(CCn3ncc4c3nc(N)n3nc(nc43)-c3ccco3)CCc2c1 Show InChI InChI=1S/C23H24N8O2/c1-32-17-5-4-15-6-8-29(9-7-16(15)13-17)10-11-30-21-18(14-25-30)22-26-20(19-3-2-12-33-19)28-31(22)23(24)27-21/h2-5,12-14H,6-11H2,1H3,(H2,24,27) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 1.90 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Schering-Plough Research Institute
Curated by ChEMBL
| Assay Description
Antagonist activity at human adenosine A2A receptor |
Bioorg Med Chem Lett 18: 4204-9 (2008)
Article DOI: 10.1016/j.bmcl.2008.05.069
BindingDB Entry DOI: 10.7270/Q2JS9Q7R |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50242874
(7-[2-(3-Cyclopropyl-7,8-dihydro-5H-[1,6]naphthyrid...)Show SMILES Nc1nc2n(CCN3CCc4ncc(cc4C3)C3CC3)ncc2c2nc(nn12)-c1ccco1 Show InChI InChI=1S/C23H23N9O/c24-23-28-21-17(22-27-20(29-32(22)23)19-2-1-9-33-19)12-26-31(21)8-7-30-6-5-18-16(13-30)10-15(11-25-18)14-3-4-14/h1-2,9-12,14H,3-8,13H2,(H2,24,28) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 1.90 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Schering-Plough Research Institute
Curated by ChEMBL
| Assay Description
Antagonist activity at human adenosine A2A receptor |
Bioorg Med Chem Lett 18: 4204-9 (2008)
Article DOI: 10.1016/j.bmcl.2008.05.069
BindingDB Entry DOI: 10.7270/Q2JS9Q7R |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50242873
(2-Furan-2-yl-7-[2-(3-methyl-7,8-dihydro-5H-[1,6]na...)Show SMILES Cc1cnc2CCN(CCn3ncc4c3nc(N)n3nc(nc43)-c3ccco3)Cc2c1 Show InChI InChI=1S/C21H21N9O/c1-13-9-14-12-28(5-4-16(14)23-10-13)6-7-29-19-15(11-24-29)20-25-18(17-3-2-8-31-17)27-30(20)21(22)26-19/h2-3,8-11H,4-7,12H2,1H3,(H2,22,26) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 2 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Schering-Plough Research Institute
Curated by ChEMBL
| Assay Description
Antagonist activity at human adenosine A2A receptor |
Bioorg Med Chem Lett 18: 4204-9 (2008)
Article DOI: 10.1016/j.bmcl.2008.05.069
BindingDB Entry DOI: 10.7270/Q2JS9Q7R |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50243697
(2-Furan-2-yl-7-{2-[7-(2-methoxy-ethoxy)-1,2,4,5-te...)Show SMILES COCCOc1ccc2CCN(CCn3ncc4c3nc(N)n3nc(nc43)-c3ccco3)CCc2c1 Show InChI InChI=1S/C25H28N8O3/c1-34-13-14-35-19-5-4-17-6-8-31(9-7-18(17)15-19)10-11-32-23-20(16-27-32)24-28-22(21-3-2-12-36-21)30-33(24)25(26)29-23/h2-5,12,15-16H,6-11,13-14H2,1H3,(H2,26,29) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 2 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Schering-Plough Research Institute
Curated by ChEMBL
| Assay Description
Antagonist activity at human adenosine A2A receptor |
Bioorg Med Chem Lett 18: 4204-9 (2008)
Article DOI: 10.1016/j.bmcl.2008.05.069
BindingDB Entry DOI: 10.7270/Q2JS9Q7R |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50243659
(2-Furan-2-yl-7-[2-(1,2,4,5-tetrahydro-benzo[d]azep...)Show SMILES Nc1nc2n(CCN3CCc4ccccc4CC3)ncc2c2nc(nn12)-c1ccco1 Show InChI InChI=1S/C22H22N8O/c23-22-26-20-17(21-25-19(27-30(21)22)18-6-3-13-31-18)14-24-29(20)12-11-28-9-7-15-4-1-2-5-16(15)8-10-28/h1-6,13-14H,7-12H2,(H2,23,26) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 2 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Schering-Plough Research Institute
Curated by ChEMBL
| Assay Description
Antagonist activity at human adenosine A2A receptor |
Bioorg Med Chem Lett 18: 4204-9 (2008)
Article DOI: 10.1016/j.bmcl.2008.05.069
BindingDB Entry DOI: 10.7270/Q2JS9Q7R |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50048466
(2-(furan-2-yl)-7-phenethyl-7H-pyrazolo[4,3-e][1,2,...)Show InChI InChI=1S/C18H15N7O/c19-18-22-16-13(11-20-24(16)9-8-12-5-2-1-3-6-12)17-21-15(23-25(17)18)14-7-4-10-26-14/h1-7,10-11H,8-9H2,(H2,19,22) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
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| Purchase
CHEMBL
MCE
PC cid
PC sid
UniChem
Patents
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| Article
PubMed
| 2 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Schering-Plough Research Institute
Curated by ChEMBL
| Assay Description
Antagonist activity at human adenosine A2A receptor |
Bioorg Med Chem Lett 18: 4204-9 (2008)
Article DOI: 10.1016/j.bmcl.2008.05.069
BindingDB Entry DOI: 10.7270/Q2JS9Q7R |
More data for this
Ligand-Target Pair | |
Substance-P receptor
(Homo sapiens (Human)) | BDBM50178582
(2-(3,5-bis(trifluoromethyl)phenyl)-N,2-dimethyl-N-...)Show SMILES CN(C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1nc(ccc1-c1ccccc1C)N1CCN(C)CC1 Show InChI InChI=1S/C30H32F6N4O/c1-19-8-6-7-9-23(19)24-10-11-25(40-14-12-38(4)13-15-40)37-26(24)39(5)27(41)28(2,3)20-16-21(29(31,32)33)18-22(17-20)30(34,35)36/h6-11,16-18H,12-15H2,1-5H3 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 2 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
F. Hoffmann-La Roche Ltd
Curated by ChEMBL
| Assay Description
Displacement of [3H]-labeled substance P from cloned human NK1 receptor expressed in CHO cells |
Bioorg Med Chem Lett 16: 1362-5 (2006)
Article DOI: 10.1016/j.bmcl.2005.11.047
BindingDB Entry DOI: 10.7270/Q2D50MJP |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50243026
(7-[2-(1-Benzyl-6,7-dimethoxy-3,4-dihydro-1H-isoqui...)Show SMILES COc1cc2CCN(CCn3ncc4c3nc(N)n3nc(nc43)-c3ccco3)C(Cc3ccccc3)c2cc1OC Show InChI InChI=1S/C30H30N8O3/c1-39-25-16-20-10-11-36(23(21(20)17-26(25)40-2)15-19-7-4-3-5-8-19)12-13-37-28-22(18-32-37)29-33-27(24-9-6-14-41-24)35-38(29)30(31)34-28/h3-9,14,16-18,23H,10-13,15H2,1-2H3,(H2,31,34) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 2.30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Schering-Plough Research Institute
Curated by ChEMBL
| Assay Description
Antagonist activity at human adenosine A2A receptor |
Bioorg Med Chem Lett 18: 4204-9 (2008)
Article DOI: 10.1016/j.bmcl.2008.05.069
BindingDB Entry DOI: 10.7270/Q2JS9Q7R |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50243028
(2-Furan-2-yl-7-[2-(6-methoxy-3,4-dihydro-1H-isoqui...)Show SMILES COc1ccc2CN(CCn3ncc4c3nc(N)n3nc(nc43)-c3ccco3)CCc2c1 Show InChI InChI=1S/C22H22N8O2/c1-31-16-5-4-15-13-28(7-6-14(15)11-16)8-9-29-20-17(12-24-29)21-25-19(18-3-2-10-32-18)27-30(21)22(23)26-20/h2-5,10-12H,6-9,13H2,1H3,(H2,23,26) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 2.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Schering-Plough Research Institute
Curated by ChEMBL
| Assay Description
Antagonist activity at human adenosine A2A receptor |
Bioorg Med Chem Lett 18: 4204-9 (2008)
Article DOI: 10.1016/j.bmcl.2008.05.069
BindingDB Entry DOI: 10.7270/Q2JS9Q7R |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50242876
(2-Furan-2-yl-7-{2-[3-(2-methoxy-ethoxy)-7,8-dihydr...)Show SMILES COCCOc1cnc2CCN(CCn3ncc4c3nc(N)n3nc(nc43)-c3ccco3)Cc2c1 Show InChI InChI=1S/C23H25N9O3/c1-33-9-10-34-16-11-15-14-30(5-4-18(15)25-12-16)6-7-31-21-17(13-26-31)22-27-20(19-3-2-8-35-19)29-32(22)23(24)28-21/h2-3,8,11-13H,4-7,9-10,14H2,1H3,(H2,24,28) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 3.10 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Schering-Plough Research Institute
Curated by ChEMBL
| Assay Description
Antagonist activity at human adenosine A2A receptor |
Bioorg Med Chem Lett 18: 4204-9 (2008)
Article DOI: 10.1016/j.bmcl.2008.05.069
BindingDB Entry DOI: 10.7270/Q2JS9Q7R |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 1D
(GUINEA PIG) | BDBM50469882
(CHEMBL73446)Show SMILES COCCOC(=O)c1ccc(c(C)c1)-c1ccc(NC(=O)c2ccc(OC)c(CCCN(C)C)c2)cc1 Show InChI InChI=1S/C30H36N2O5/c1-21-19-25(30(34)37-18-17-35-4)10-14-27(21)22-8-12-26(13-9-22)31-29(33)24-11-15-28(36-5)23(20-24)7-6-16-32(2)3/h8-15,19-20H,6-7,16-18H2,1-5H3,(H,31,33) | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 3.20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Glaxo Research and Development Ltd.
Curated by ChEMBL
| Assay Description
In vitro binding affinity towards 5-hydroxytryptamine 1D receptor in guinea-pig striatum in presence of BMY-7378 and mesulergine |
J Med Chem 37: 2253-7 (1994)
Article DOI: 10.1021/jm00041a001
BindingDB Entry DOI: 10.7270/Q29889QB |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 1B
(Rattus norvegicus (Rat)) | BDBM79215
(CHEMBL15928 | GR 127935 | GR 127935 hydrochloride ...)Show SMILES COc1ccc(NC(=O)c2ccc(cc2)-c2ccc(cc2C)-c2noc(C)n2)cc1N1CCN(C)CC1 Show InChI InChI=1S/C29H31N5O3/c1-19-17-23(28-30-20(2)37-32-28)9-11-25(19)21-5-7-22(8-6-21)29(35)31-24-10-12-27(36-4)26(18-24)34-15-13-33(3)14-16-34/h5-12,17-18H,13-16H2,1-4H3,(H,31,35) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
GoogleScholar
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| Purchase
CHEMBL
MCE
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 3.20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Glaxo Research and Development Ltd.
Curated by ChEMBL
| Assay Description
In vitro binding affinity towards 5-hydroxytryptamine 1B receptor in rat striatal membrane with [125I]- iodocyanopindolol |
J Med Chem 37: 2253-7 (1994)
Article DOI: 10.1021/jm00041a001
BindingDB Entry DOI: 10.7270/Q29889QB |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 1D
(GUINEA PIG) | BDBM50469879
(CHEMBL72088)Show SMILES COc1ccc(cc1N1CCN(C)CC1)C(=O)Nc1ccc(cc1)-c1ccncc1 Show InChI InChI=1S/C24H26N4O2/c1-27-13-15-28(16-14-27)22-17-20(5-8-23(22)30-2)24(29)26-21-6-3-18(4-7-21)19-9-11-25-12-10-19/h3-12,17H,13-16H2,1-2H3,(H,26,29) | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 3.20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Glaxo Research and Development Ltd.
Curated by ChEMBL
| Assay Description
In vitro binding affinity towards 5-hydroxytryptamine 1D receptor in guinea-pig striatum in presence of BMY-7378 and mesulergine |
J Med Chem 37: 2253-7 (1994)
Article DOI: 10.1021/jm00041a001
BindingDB Entry DOI: 10.7270/Q29889QB |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 1D
(GUINEA PIG) | BDBM79215
(CHEMBL15928 | GR 127935 | GR 127935 hydrochloride ...)Show SMILES COc1ccc(NC(=O)c2ccc(cc2)-c2ccc(cc2C)-c2noc(C)n2)cc1N1CCN(C)CC1 Show InChI InChI=1S/C29H31N5O3/c1-19-17-23(28-30-20(2)37-32-28)9-11-25(19)21-5-7-22(8-6-21)29(35)31-24-10-12-27(36-4)26(18-24)34-15-13-33(3)14-16-34/h5-12,17-18H,13-16H2,1-4H3,(H,31,35) | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| Purchase
CHEMBL
MCE
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 3.20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Glaxo Research and Development Ltd.
Curated by ChEMBL
| Assay Description
In vitro binding affinity towards 5-hydroxytryptamine 1D receptor in guinea-pig striatum in presence of BMY-7378 and mesulergine |
J Med Chem 37: 2253-7 (1994)
Article DOI: 10.1021/jm00041a001
BindingDB Entry DOI: 10.7270/Q29889QB |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50243029
(2-Furan-2-yl-7-[2-(7-methoxy-3,4-dihydro-1H-isoqui...)Show SMILES COc1ccc2CCN(CCn3ncc4c3nc(N)n3nc(nc43)-c3ccco3)Cc2c1 Show InChI InChI=1S/C22H22N8O2/c1-31-16-5-4-14-6-7-28(13-15(14)11-16)8-9-29-20-17(12-24-29)21-25-19(18-3-2-10-32-18)27-30(21)22(23)26-20/h2-5,10-12H,6-9,13H2,1H3,(H2,23,26) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 3.20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Schering-Plough Research Institute
Curated by ChEMBL
| Assay Description
Antagonist activity at human adenosine A2A receptor |
Bioorg Med Chem Lett 18: 4204-9 (2008)
Article DOI: 10.1016/j.bmcl.2008.05.069
BindingDB Entry DOI: 10.7270/Q2JS9Q7R |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50243695
(7-[2-(7-Chloro-1,2,4,5-tetrahydro-benzo[d]azepin-3...)Show SMILES Nc1nc2n(CCN3CCc4ccc(Cl)cc4CC3)ncc2c2nc(nn12)-c1ccco1 Show InChI InChI=1S/C22H21ClN8O/c23-16-4-3-14-5-7-29(8-6-15(14)12-16)9-10-30-20-17(13-25-30)21-26-19(18-2-1-11-32-18)28-31(21)22(24)27-20/h1-4,11-13H,5-10H2,(H2,24,27) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 3.30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Schering-Plough Research Institute
Curated by ChEMBL
| Assay Description
Antagonist activity at human adenosine A2A receptor |
Bioorg Med Chem Lett 18: 4204-9 (2008)
Article DOI: 10.1016/j.bmcl.2008.05.069
BindingDB Entry DOI: 10.7270/Q2JS9Q7R |
More data for this
Ligand-Target Pair | |
Substance-P receptor
(Homo sapiens (Human)) | BDBM50178583
(2-(3,5-bis(trifluoromethyl)phenyl)-N,2-dimethyl-N-...)Show SMILES CN(C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1ccncc1-c1ccccc1C Show InChI InChI=1S/C25H22F6N2O/c1-15-7-5-6-8-19(15)20-14-32-10-9-21(20)33(4)22(34)23(2,3)16-11-17(24(26,27)28)13-18(12-16)25(29,30)31/h5-14H,1-4H3 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
| Article
PubMed
| 3.30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
F. Hoffmann-La Roche Ltd
Curated by ChEMBL
| Assay Description
Displacement of [3H]-labeled substance P from cloned human NK1 receptor expressed in CHO cells |
Bioorg Med Chem Lett 16: 1362-5 (2006)
Article DOI: 10.1016/j.bmcl.2005.11.047
BindingDB Entry DOI: 10.7270/Q2D50MJP |
More data for this
Ligand-Target Pair | |
Substance-P receptor
(Homo sapiens (Human)) | BDBM50178553
(2-(3,5-bis(trifluoromethyl)phenyl)-N,2-dimethyl-N-...)Show SMILES CN(C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cnccc1-c1ccccc1C Show InChI InChI=1S/C25H22F6N2O/c1-15-7-5-6-8-19(15)20-9-10-32-14-21(20)33(4)22(34)23(2,3)16-11-17(24(26,27)28)13-18(12-16)25(29,30)31/h5-14H,1-4H3 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
| Article
PubMed
| 3.40 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
F. Hoffmann-La Roche Ltd
Curated by ChEMBL
| Assay Description
Displacement of [3H]-labeled substance P from cloned human NK1 receptor expressed in CHO cells |
Bioorg Med Chem Lett 16: 1362-5 (2006)
Article DOI: 10.1016/j.bmcl.2005.11.047
BindingDB Entry DOI: 10.7270/Q2D50MJP |
More data for this
Ligand-Target Pair | |
Substance-P receptor
(Homo sapiens (Human)) | BDBM50178584
(CHEMBL203605 | N-(3,5-bis(trifluoromethyl)benzyl)-...)Show SMILES CN(Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=O)c1nc(ncc1-c1ccccc1C)N1CCN(C)CC1 Show InChI InChI=1S/C27H27F6N5O/c1-17-6-4-5-7-21(17)22-15-34-25(38-10-8-36(2)9-11-38)35-23(22)24(39)37(3)16-18-12-19(26(28,29)30)14-20(13-18)27(31,32)33/h4-7,12-15H,8-11,16H2,1-3H3 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| 3.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
F. Hoffmann-La Roche Ltd
Curated by ChEMBL
| Assay Description
Displacement of [3H]-labeled substance P from cloned human NK1 receptor expressed in CHO cells |
Bioorg Med Chem Lett 16: 1362-5 (2006)
Article DOI: 10.1016/j.bmcl.2005.11.047
BindingDB Entry DOI: 10.7270/Q2D50MJP |
More data for this
Ligand-Target Pair | |
Substance-P receptor
(Homo sapiens (Human)) | BDBM50178580
(CHEMBL265986 | N-(3,5-bis(trifluoromethyl)benzyl)-...)Show SMILES CN(Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=O)c1ncccc1-c1ccccc1C Show InChI InChI=1S/C23H18F6N2O/c1-14-6-3-4-7-18(14)19-8-5-9-30-20(19)21(32)31(2)13-15-10-16(22(24,25)26)12-17(11-15)23(27,28)29/h3-12H,13H2,1-2H3 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| 3.80 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
F. Hoffmann-La Roche Ltd
Curated by ChEMBL
| Assay Description
Displacement of [3H]-labeled substance P from cloned human NK1 receptor expressed in CHO cells |
Bioorg Med Chem Lett 16: 1362-5 (2006)
Article DOI: 10.1016/j.bmcl.2005.11.047
BindingDB Entry DOI: 10.7270/Q2D50MJP |
More data for this
Ligand-Target Pair | |
Substance-P receptor
(Homo sapiens (Human)) | BDBM50178555
(2-(3,5-bis(trifluoromethyl)phenyl)-N,2-dimethyl-N-...)Show SMILES CN(C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1ncccc1-c1ccccc1C Show InChI InChI=1S/C25H22F6N2O/c1-15-8-5-6-9-19(15)20-10-7-11-32-21(20)33(4)22(34)23(2,3)16-12-17(24(26,27)28)14-18(13-16)25(29,30)31/h5-14H,1-4H3 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
F. Hoffmann-La Roche Ltd
Curated by ChEMBL
| Assay Description
Displacement of [3H]-labeled substance P from cloned human NK1 receptor expressed in CHO cells |
Bioorg Med Chem Lett 16: 1362-5 (2006)
Article DOI: 10.1016/j.bmcl.2005.11.047
BindingDB Entry DOI: 10.7270/Q2D50MJP |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50242937
(7-[2-(3,4-Dihydro-1H-isoquinolin-2-yl)-ethyl]-2-fu...)Show SMILES Nc1nc2n(CCN3CCc4ccccc4C3)ncc2c2nc(nn12)-c1ccco1 Show InChI InChI=1S/C21H20N8O/c22-21-25-19-16(20-24-18(26-29(20)21)17-6-3-11-30-17)12-23-28(19)10-9-27-8-7-14-4-1-2-5-15(14)13-27/h1-6,11-12H,7-10,13H2,(H2,22,25) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 4.10 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Schering-Plough Research Institute
Curated by ChEMBL
| Assay Description
Antagonist activity at human adenosine A2A receptor |
Bioorg Med Chem Lett 18: 4204-9 (2008)
Article DOI: 10.1016/j.bmcl.2008.05.069
BindingDB Entry DOI: 10.7270/Q2JS9Q7R |
More data for this
Ligand-Target Pair | |
Substance-P receptor
(Homo sapiens (Human)) | BDBM50178585
(CHEMBL206294 | N-(3,5-bis(trifluoromethyl)benzyl)-...)Show SMILES CN(Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=O)c1ccncc1-c1ccccc1C Show InChI InChI=1S/C23H18F6N2O/c1-14-5-3-4-6-18(14)20-12-30-8-7-19(20)21(32)31(2)13-15-9-16(22(24,25)26)11-17(10-15)23(27,28)29/h3-12H,13H2,1-2H3 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
| Article
PubMed
| 4.60 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
F. Hoffmann-La Roche Ltd
Curated by ChEMBL
| Assay Description
Displacement of [3H]-labeled substance P from cloned human NK1 receptor expressed in CHO cells |
Bioorg Med Chem Lett 16: 1362-5 (2006)
Article DOI: 10.1016/j.bmcl.2005.11.047
BindingDB Entry DOI: 10.7270/Q2D50MJP |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50243698
(7-[2-(7,8-Dihydro-5H-[1,6]naphthyridin-6-yl)-ethyl...)Show SMILES Nc1nc2n(CCN3CCc4ncccc4C3)ncc2c2nc(nn12)-c1ccco1 Show InChI InChI=1S/C20H19N9O/c21-20-25-18-14(19-24-17(26-29(19)20)16-4-2-10-30-16)11-23-28(18)9-8-27-7-5-15-13(12-27)3-1-6-22-15/h1-4,6,10-11H,5,7-9,12H2,(H2,21,25) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 4.80 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Schering-Plough Research Institute
Curated by ChEMBL
| Assay Description
Antagonist activity at human adenosine A2A receptor |
Bioorg Med Chem Lett 18: 4204-9 (2008)
Article DOI: 10.1016/j.bmcl.2008.05.069
BindingDB Entry DOI: 10.7270/Q2JS9Q7R |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 1D
(GUINEA PIG) | BDBM50469875
(CHEMBL72981)Show SMILES COc1ccc(NC(=O)c2ccc(cc2)-c2ccncc2)cc1N1CCN(C)CC1 Show InChI InChI=1S/C24H26N4O2/c1-27-13-15-28(16-14-27)22-17-21(7-8-23(22)30-2)26-24(29)20-5-3-18(4-6-20)19-9-11-25-12-10-19/h3-12,17H,13-16H2,1-2H3,(H,26,29) | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Glaxo Research and Development Ltd.
Curated by ChEMBL
| Assay Description
In vitro binding affinity towards 5-hydroxytryptamine 1D receptor in guinea-pig striatum in presence of BMY-7378 and mesulergine |
J Med Chem 37: 2253-7 (1994)
Article DOI: 10.1021/jm00041a001
BindingDB Entry DOI: 10.7270/Q29889QB |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 1D
(GUINEA PIG) | BDBM50469881
(CHEMBL311150)Show SMILES COc1ccc(NC(=O)c2ccc(cc2)-c2ccc(cc2C)C(=O)N(C)C)cc1N1CCN(C)CC1 Show InChI InChI=1S/C29H34N4O3/c1-20-18-23(29(35)31(2)3)10-12-25(20)21-6-8-22(9-7-21)28(34)30-24-11-13-27(36-5)26(19-24)33-16-14-32(4)15-17-33/h6-13,18-19H,14-17H2,1-5H3,(H,30,34) | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Glaxo Research and Development Ltd.
Curated by ChEMBL
| Assay Description
In vitro binding affinity towards 5-hydroxytryptamine 1D receptor in guinea-pig striatum in presence of BMY-7378 and mesulergine |
J Med Chem 37: 2253-7 (1994)
Article DOI: 10.1021/jm00041a001
BindingDB Entry DOI: 10.7270/Q29889QB |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50242940
(2-Furan-2-yl-7-[2-(2-trifluoromethyl-7,8-dihydro-5...)Show SMILES Nc1nc2n(CCN3CCc4nc(ccc4C3)C(F)(F)F)ncc2c2nc(nn12)-c1ccco1 Show InChI InChI=1S/C21H18F3N9O/c22-21(23,24)16-4-3-12-11-31(6-5-14(12)27-16)7-8-32-18-13(10-26-32)19-28-17(15-2-1-9-34-15)30-33(19)20(25)29-18/h1-4,9-10H,5-8,11H2,(H2,25,29) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Schering-Plough Research Institute
Curated by ChEMBL
| Assay Description
Antagonist activity at human adenosine A2A receptor |
Bioorg Med Chem Lett 18: 4204-9 (2008)
Article DOI: 10.1016/j.bmcl.2008.05.069
BindingDB Entry DOI: 10.7270/Q2JS9Q7R |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50243658
(2-Furan-2-yl-7-{2-[7-(2-methoxy-ethoxy)-3,4-dihydr...)Show SMILES COCCOc1ccc2CCN(CCn3ncc4c3nc(N)n3nc(nc43)-c3ccco3)Cc2c1 Show InChI InChI=1S/C24H26N8O3/c1-33-11-12-34-18-5-4-16-6-7-30(15-17(16)13-18)8-9-31-22-19(14-26-31)23-27-21(20-3-2-10-35-20)29-32(23)24(25)28-22/h2-5,10,13-14H,6-9,11-12,15H2,1H3,(H2,25,28) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 5.10 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Schering-Plough Research Institute
Curated by ChEMBL
| Assay Description
Antagonist activity at human adenosine A2A receptor |
Bioorg Med Chem Lett 18: 4204-9 (2008)
Article DOI: 10.1016/j.bmcl.2008.05.069
BindingDB Entry DOI: 10.7270/Q2JS9Q7R |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50242936
(2-Furan-2-yl-7-[2-(5-methoxy-1,3-dihydro-isoindol-...)Show SMILES COc1ccc2CN(CCn3ncc4c3nc(N)n3nc(nc43)-c3ccco3)Cc2c1 Show InChI InChI=1S/C21H20N8O2/c1-30-15-5-4-13-11-27(12-14(13)9-15)6-7-28-19-16(10-23-28)20-24-18(17-3-2-8-31-17)26-29(20)21(22)25-19/h2-5,8-10H,6-7,11-12H2,1H3,(H2,22,25) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 5.40 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Schering-Plough Research Institute
Curated by ChEMBL
| Assay Description
Antagonist activity at human adenosine A2A receptor |
Bioorg Med Chem Lett 18: 4204-9 (2008)
Article DOI: 10.1016/j.bmcl.2008.05.069
BindingDB Entry DOI: 10.7270/Q2JS9Q7R |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50243657
(2-Furan-2-yl-7-[2-(4-methoxy-1,3-dihydro-isoindol-...)Show SMILES COc1cccc2CN(CCn3ncc4c3nc(N)n3nc(nc43)-c3ccco3)Cc12 Show InChI InChI=1S/C21H20N8O2/c1-30-16-5-2-4-13-11-27(12-15(13)16)7-8-28-19-14(10-23-28)20-24-18(17-6-3-9-31-17)26-29(20)21(22)25-19/h2-6,9-10H,7-8,11-12H2,1H3,(H2,22,25) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 6 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Schering-Plough Research Institute
Curated by ChEMBL
| Assay Description
Antagonist activity at human adenosine A2A receptor |
Bioorg Med Chem Lett 18: 4204-9 (2008)
Article DOI: 10.1016/j.bmcl.2008.05.069
BindingDB Entry DOI: 10.7270/Q2JS9Q7R |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50242939
(7-[2-(7,8-Dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-...)Show SMILES Nc1nc2n(CCN3CCc4ncncc4C3)ncc2c2nc(nn12)-c1ccco1 Show InChI InChI=1S/C19H18N10O/c20-19-25-17-13(18-24-16(26-29(18)19)15-2-1-7-30-15)9-23-28(17)6-5-27-4-3-14-12(10-27)8-21-11-22-14/h1-2,7-9,11H,3-6,10H2,(H2,20,25) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 6.20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Schering-Plough Research Institute
Curated by ChEMBL
| Assay Description
Antagonist activity at human adenosine A2A receptor |
Bioorg Med Chem Lett 18: 4204-9 (2008)
Article DOI: 10.1016/j.bmcl.2008.05.069
BindingDB Entry DOI: 10.7270/Q2JS9Q7R |
More data for this
Ligand-Target Pair | |
Substance-P receptor
(Homo sapiens (Human)) | BDBM50178573
(CHEMBL381081 | N-(3,5-bis(trifluoromethyl)benzyl)-...)Show SMILES CN(Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=O)c1nc(ccc1-c1ccccc1C)N1CCN(C)CC1 Show InChI InChI=1S/C28H28F6N4O/c1-18-6-4-5-7-22(18)23-8-9-24(38-12-10-36(2)11-13-38)35-25(23)26(39)37(3)17-19-14-20(27(29,30)31)16-21(15-19)28(32,33)34/h4-9,14-16H,10-13,17H2,1-3H3 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| 6.20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
F. Hoffmann-La Roche Ltd
Curated by ChEMBL
| Assay Description
Displacement of [3H]-labeled substance P from cloned human NK1 receptor expressed in CHO cells |
Bioorg Med Chem Lett 16: 1362-5 (2006)
Article DOI: 10.1016/j.bmcl.2005.11.047
BindingDB Entry DOI: 10.7270/Q2D50MJP |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 1B
(Rattus norvegicus (Rat)) | BDBM50469876
(CHEMBL306384)Show SMILES COc1ccc(cc1N1CCN(C)CC1)C(=O)Nc1ccc(cc1)-c1ccc(cc1C)-c1noc(C)n1 Show InChI InChI=1S/C29H31N5O3/c1-19-17-22(28-30-20(2)37-32-28)7-11-25(19)21-5-9-24(10-6-21)31-29(35)23-8-12-27(36-4)26(18-23)34-15-13-33(3)14-16-34/h5-12,17-18H,13-16H2,1-4H3,(H,31,35) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 6.30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Glaxo Research and Development Ltd.
Curated by ChEMBL
| Assay Description
In vitro binding affinity towards 5-hydroxytryptamine 1B receptor in rat striatal membrane with [125I]- iodocyanopindolol |
J Med Chem 37: 2253-7 (1994)
Article DOI: 10.1021/jm00041a001
BindingDB Entry DOI: 10.7270/Q29889QB |
More data for this
Ligand-Target Pair | |
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