Found 4321 hits with Last Name = 'hall' and Initial = 'e' 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 |
|---|
Adenosine receptor A2a
(Rattus norvegicus (rat)) | BDBM50156616
((7RS,9aRS)-5-[7-(3-fluoro-phenoxymethyl)-octahydro...)Show SMILES Nc1nc(nc2nc(nn12)-c1ccco1)N1CCN2C[C@@H](COc3cccc(F)c3)CC[C@H]2C1 |r| Show InChI InChI=1S/C23H25FN8O2/c24-16-3-1-4-18(11-16)34-14-15-6-7-17-13-31(9-8-30(17)12-15)22-27-21(25)32-23(28-22)26-20(29-32)19-5-2-10-33-19/h1-5,10-11,15,17H,6-9,12-14H2,(H2,25,26,27,28,29)/t15-,17-/m0/s1 | PDB
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Reactome pathway
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| Article
PubMed
| 0.200 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Biogen Idec Inc.
Curated by ChEMBL
| Assay Description
Displacement of [3H]ZM241385 from adenosine A2A receptor in rat brain membrane |
J Med Chem 47: 6218-29 (2004)
Article DOI: 10.1021/jm0494321
BindingDB Entry DOI: 10.7270/Q20V8DM9 |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Rattus norvegicus (rat)) | BDBM50156595
((7RS,9aRS)-2-furan-2-yl-N5-(2-pyrimidin-2-yloctahy...)Show SMILES Nc1nc(NC[C@@H]2CC[C@@H]3CN(CCN3C2)c2ncccn2)nc2nc(nn12)-c1ccco1 |r| Show InChI InChI=1S/C21H25N11O/c22-18-27-19(28-21-26-17(29-32(18)21)16-3-1-10-33-16)25-11-14-4-5-15-13-31(9-8-30(15)12-14)20-23-6-2-7-24-20/h1-3,6-7,10,14-15H,4-5,8-9,11-13H2,(H3,22,25,26,27,28,29)/t14-,15+/m0/s1 | PDB
MMDB
Reactome pathway
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PubMed
| 0.300 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Biogen Idec Inc.
Curated by ChEMBL
| Assay Description
Displacement of [3H]ZM241385 from adenosine A2A receptor in rat brain membrane |
J Med Chem 47: 6218-29 (2004)
Article DOI: 10.1021/jm0494321
BindingDB Entry DOI: 10.7270/Q20V8DM9 |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Rattus norvegicus (rat)) | BDBM50156605
((7RS,9aRS)-2-furan-2-yl-5-(7-imidazol-1-ylmethyloc...)Show SMILES Nc1nc(nc2nc(nn12)-c1ccco1)N1CCN2C[C@@H](Cn3ccnc3)CC[C@H]2C1 |r| Show InChI InChI=1S/C20H24N10O/c21-18-24-19(25-20-23-17(26-30(18)20)16-2-1-9-31-16)29-8-7-28-11-14(3-4-15(28)12-29)10-27-6-5-22-13-27/h1-2,5-6,9,13-15H,3-4,7-8,10-12H2,(H2,21,23,24,25,26)/t14-,15+/m1/s1 | PDB
MMDB
Reactome pathway
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UniChem
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| 0.300 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Biogen Idec Inc.
Curated by ChEMBL
| Assay Description
Displacement of [3H]ZM241385 from adenosine A2A receptor in rat brain membrane |
J Med Chem 47: 6218-29 (2004)
Article DOI: 10.1021/jm0494321
BindingDB Entry DOI: 10.7270/Q20V8DM9 |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Rattus norvegicus (rat)) | BDBM50156606
((7RS,9aRS)-2-furan-2-yl-5-[7-(pyridin-3-yloxymethy...)Show SMILES Nc1nc(nc2nc(nn12)-c1ccco1)N1CCN2C[C@@H](COc3cccnc3)CC[C@H]2C1 |r| Show InChI InChI=1S/C22H25N9O2/c23-20-26-21(27-22-25-19(28-31(20)22)18-4-2-10-32-18)30-9-8-29-12-15(5-6-16(29)13-30)14-33-17-3-1-7-24-11-17/h1-4,7,10-11,15-16H,5-6,8-9,12-14H2,(H2,23,25,26,27,28)/t15-,16-/m0/s1 | PDB
MMDB
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| 0.300 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Biogen Idec Inc.
Curated by ChEMBL
| Assay Description
Displacement of [3H]ZM241385 from adenosine A2A receptor in rat brain membrane |
J Med Chem 47: 6218-29 (2004)
Article DOI: 10.1021/jm0494321
BindingDB Entry DOI: 10.7270/Q20V8DM9 |
More data for this
Ligand-Target Pair | |
GABA-A receptor; alpha-2/beta-3/gamma-2
(Homo sapiens (Human)) | BDBM50418481
(CHEMBL1783282)Show SMILES CCCNC(=O)c1nnc2c(cccc2c1N)-c1c(F)cccc1OC |(3.52,-21.84,;2.19,-22.61,;.85,-21.84,;-.48,-22.61,;-1.81,-21.84,;-1.81,-20.3,;-3.15,-22.61,;-3.16,-24.17,;-4.5,-24.95,;-5.84,-24.18,;-7.18,-24.95,;-8.51,-24.18,;-8.51,-22.63,;-7.18,-21.86,;-5.85,-22.63,;-4.51,-21.84,;-4.52,-20.3,;-7.18,-26.49,;-5.85,-27.25,;-4.52,-26.47,;-5.85,-28.78,;-7.19,-29.56,;-8.52,-28.78,;-8.52,-27.25,;-9.85,-26.47,;-9.84,-24.93,)| Show InChI InChI=1S/C19H19FN4O2/c1-3-10-22-19(25)18-16(21)12-7-4-6-11(17(12)23-24-18)15-13(20)8-5-9-14(15)26-2/h4-9H,3,10H2,1-2H3,(H2,21,23)(H,22,25) | PDB
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| 0.309 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Displacement of [3H]flunitrazepam from benzodiazepine binding site GABAA alpha2beta3gamma2 receptor expressed in Sf9 cells after 1 hr |
Bioorg Med Chem 19: 2927-38 (2011)
Article DOI: 10.1016/j.bmc.2011.03.035
BindingDB Entry DOI: 10.7270/Q29S1S98 |
More data for this
Ligand-Target Pair | |
GABA-A receptor; alpha-2/beta-3/gamma-2
(Homo sapiens (Human)) | BDBM50418483
(CHEMBL1783284)Show SMILES COc1ccc(c(OC)n1)-c1c(F)ccc2c(N)c(nnc12)C(=O)NC1CC1 |(-7.37,-43.23,;-6.03,-42.46,;-6.03,-40.92,;-4.69,-40.15,;-4.69,-38.61,;-6.02,-37.85,;-7.36,-38.61,;-8.69,-37.83,;-10.03,-38.6,;-7.36,-40.15,;-6.02,-36.31,;-7.35,-35.54,;-8.69,-36.31,;-7.35,-34,;-6.02,-33.23,;-4.69,-33.99,;-3.35,-33.2,;-3.36,-31.66,;-1.99,-33.98,;-2,-35.54,;-3.34,-36.31,;-4.68,-35.54,;-.65,-33.21,;-.65,-31.67,;.68,-33.98,;2.01,-33.21,;3.55,-33.2,;2.78,-31.87,)| Show InChI InChI=1S/C19H18FN5O3/c1-27-13-8-6-10(19(23-13)28-2)14-12(20)7-5-11-15(21)17(25-24-16(11)14)18(26)22-9-3-4-9/h5-9H,3-4H2,1-2H3,(H2,21,24)(H,22,26) | PDB
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| 0.380 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Displacement of [3H]flunitrazepam from benzodiazepine binding site GABAA alpha2beta3gamma2 receptor expressed in Sf9 cells after 1 hr |
Bioorg Med Chem 19: 2927-38 (2011)
Article DOI: 10.1016/j.bmc.2011.03.035
BindingDB Entry DOI: 10.7270/Q29S1S98 |
More data for this
Ligand-Target Pair | |
GABA-A receptor; alpha-2/beta-3/gamma-2
(Homo sapiens (Human)) | BDBM50418482
(CHEMBL1783283)Show SMILES CCCNC(=O)c1nnc2c(c(F)ccc2c1N)-c1ccc(OC)cc1OC |(30.61,-19.8,;29.28,-20.57,;27.94,-19.8,;26.61,-20.57,;25.28,-19.8,;25.28,-18.26,;23.94,-20.57,;23.93,-22.13,;22.59,-22.9,;21.25,-22.14,;19.91,-22.9,;18.58,-22.13,;17.24,-22.9,;18.58,-20.59,;19.91,-19.82,;21.24,-20.58,;22.58,-19.79,;22.57,-18.25,;19.91,-24.44,;21.24,-25.2,;21.24,-26.74,;19.9,-27.51,;19.9,-29.05,;18.57,-29.82,;18.57,-26.74,;18.57,-25.2,;17.24,-24.42,;15.9,-25.19,)| Show InChI InChI=1S/C20H21FN4O3/c1-4-9-23-20(26)19-17(22)13-7-8-14(21)16(18(13)24-25-19)12-6-5-11(27-2)10-15(12)28-3/h5-8,10H,4,9H2,1-3H3,(H2,22,24)(H,23,26) | PDB
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| 0.407 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Displacement of [3H]flunitrazepam from benzodiazepine binding site GABAA alpha2beta3gamma2 receptor expressed in Sf9 cells after 1 hr |
Bioorg Med Chem 19: 2927-38 (2011)
Article DOI: 10.1016/j.bmc.2011.03.035
BindingDB Entry DOI: 10.7270/Q29S1S98 |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50107460
((S)-1-((R)-3-Phenyl-2-phenylmethanesulfonylamino-p...)Show SMILES ONC(=N)N1CCC(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)Cc2ccccc2)CC1 Show InChI InChI=1S/C28H38N6O5S/c29-28(31-37)33-16-13-22(14-17-33)19-30-26(35)25-12-7-15-34(25)27(36)24(18-21-8-3-1-4-9-21)32-40(38,39)20-23-10-5-2-6-11-23/h1-6,8-11,22,24-25,32,37H,7,12-20H2,(H2,29,31)(H,30,35)/t24-,25+/m1/s1 | PDB
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| 0.460 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Pharmaceutical Research Institute
Curated by ChEMBL
| Assay Description
Competitive kinetic for thrombin inhibition Ki was determined |
Bioorg Med Chem Lett 12: 45-9 (2001)
BindingDB Entry DOI: 10.7270/Q2GX4C3P |
More data for this
Ligand-Target Pair | |
GABA-A receptor; alpha-2/beta-3/gamma-2
(Homo sapiens (Human)) | BDBM50418488
(CHEMBL1783285)Show SMILES COc1cc(c(OC)nn1)-c1c(F)ccc2c(N)c(nnc12)C(=O)NC1CC1 |(23.34,-39.57,;22.01,-40.34,;20.67,-39.57,;20.67,-38.03,;19.34,-37.28,;18,-38.03,;16.67,-37.26,;15.34,-38.02,;18,-39.57,;19.33,-40.35,;19.34,-35.74,;18.01,-34.97,;16.67,-35.73,;18.01,-33.42,;19.34,-32.65,;20.67,-33.41,;22.01,-32.63,;22,-31.09,;23.38,-33.4,;23.37,-34.96,;22.02,-35.74,;20.68,-34.97,;24.71,-32.63,;24.71,-31.09,;26.04,-33.4,;27.38,-32.63,;28.91,-32.63,;28.14,-31.29,)| Show InChI InChI=1S/C18H17FN6O3/c1-27-12-7-10(18(28-2)25-22-12)13-11(19)6-5-9-14(20)16(24-23-15(9)13)17(26)21-8-3-4-8/h5-8H,3-4H2,1-2H3,(H2,20,23)(H,21,26) | PDB
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| 0.562 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Displacement of [3H]flunitrazepam from benzodiazepine binding site GABAA alpha2beta3gamma2 receptor expressed in Sf9 cells after 1 hr |
Bioorg Med Chem 19: 2927-38 (2011)
Article DOI: 10.1016/j.bmc.2011.03.035
BindingDB Entry DOI: 10.7270/Q29S1S98 |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Rattus norvegicus (rat)) | BDBM50156646
(2-(furan-2-yl)-5-((7S,9aS)-7-((quinolin-6-yloxy)me...)Show SMILES Nc1nc(nc2nc(nn12)-c1ccco1)N1CCN2C[C@@H](COc3ccc4ncccc4c3)CC[C@H]2C1 |r| Show InChI InChI=1S/C26H27N9O2/c27-24-30-25(31-26-29-23(32-35(24)26)22-4-2-12-36-22)34-11-10-33-14-17(5-6-19(33)15-34)16-37-20-7-8-21-18(13-20)3-1-9-28-21/h1-4,7-9,12-13,17,19H,5-6,10-11,14-16H2,(H2,27,29,30,31,32)/t17-,19-/m0/s1 | PDB
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| 0.600 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Biogen Idec Inc.
Curated by ChEMBL
| Assay Description
Displacement of [3H]ZM241385 from adenosine A2A receptor in rat brain membrane |
J Med Chem 47: 6218-29 (2004)
Article DOI: 10.1021/jm0494321
BindingDB Entry DOI: 10.7270/Q20V8DM9 |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Rattus norvegicus (rat)) | BDBM50156638
((7RS,9aRS)-5-[7-(2-fluoro-phenoxymethyl)-octahydro...)Show SMILES Nc1nc(nc2nc(nn12)-c1ccco1)N1CCN2C[C@@H](COc3ccccc3F)CC[C@H]2C1 |r| Show InChI InChI=1S/C23H25FN8O2/c24-17-4-1-2-5-18(17)34-14-15-7-8-16-13-31(10-9-30(16)12-15)22-27-21(25)32-23(28-22)26-20(29-32)19-6-3-11-33-19/h1-6,11,15-16H,7-10,12-14H2,(H2,25,26,27,28,29)/t15-,16-/m0/s1 | PDB
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| 0.900 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Biogen Idec Inc.
Curated by ChEMBL
| Assay Description
Displacement of [3H]ZM241385 from adenosine A2A receptor in rat brain membrane |
J Med Chem 47: 6218-29 (2004)
Article DOI: 10.1021/jm0494321
BindingDB Entry DOI: 10.7270/Q20V8DM9 |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 1B
(Homo sapiens (Human)) | BDBM50199567
(6-methoxy-8-(4-methyl-[1,4]diazepan-1-yl)-4-oxo-1,...)Show SMILES COc1cc(N2CCCN(C)CC2)c2nc(cc(O)c2c1)C(=O)Nc1ccc(cc1)N1CCOCC1 Show InChI InChI=1S/C27H33N5O4/c1-30-8-3-9-32(11-10-30)24-17-21(35-2)16-22-25(33)18-23(29-26(22)24)27(34)28-19-4-6-20(7-5-19)31-12-14-36-15-13-31/h4-7,16-18H,3,8-15H2,1-2H3,(H,28,34)(H,29,33) | PDB
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| 0.900 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca Pharmaceuticals LP
Curated by ChEMBL
| Assay Description
Displacement of [3H]GR125743 from 5HT1B receptor transfected in CHO cells |
Bioorg Med Chem 15: 939-50 (2006)
Article DOI: 10.1016/j.bmc.2006.10.037
BindingDB Entry DOI: 10.7270/Q2445M3X |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 1D
(Homo sapiens (Human)) | BDBM50064786
((S)-1-(2-(4-(4-methoxyphenyl)piperazin-1-yl)ethyl)...)Show SMILES CNC(=O)c1ccc2[C@H](CCN3CCN(CC3)c3ccc(OC)cc3)OCCc2c1 |r| Show InChI InChI=1S/C24H31N3O3/c1-25-24(28)19-3-8-22-18(17-19)10-16-30-23(22)9-11-26-12-14-27(15-13-26)20-4-6-21(29-2)7-5-20/h3-8,17,23H,9-16H2,1-2H3,(H,25,28)/t23-/m0/s1 | PDB
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| 0.900 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pharmacia & Upjohn
Curated by ChEMBL
| Assay Description
The compound was tested for CNS binding affinity towards 5-hydroxytryptamine 1D receptor from cloned gorilla membranes expressed in cultured HEK 293 ... |
J Med Chem 41: 2180-3 (1998)
Article DOI: 10.1021/jm980137o
BindingDB Entry DOI: 10.7270/Q2NV9HCP |
More data for this
Ligand-Target Pair | |
GABA-A receptor; alpha-2/beta-3/gamma-2
(Homo sapiens (Human)) | BDBM50418445
(CHEMBL1783245)Show InChI InChI=1S/C16H22N4O/c1-4-8-18-16(21)15-13(17)12-7-5-6-11(9-10(2)3)14(12)19-20-15/h5-7,10H,4,8-9H2,1-3H3,(H2,17,19)(H,18,21) | PDB
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| 1 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Displacement of [3H]flunitrazepam from benzodiazepine binding site GABAA alpha2beta3gamma2 receptor expressed in Sf9 cells after 1 hr |
Bioorg Med Chem 19: 2927-38 (2011)
Article DOI: 10.1016/j.bmc.2011.03.035
BindingDB Entry DOI: 10.7270/Q29S1S98 |
More data for this
Ligand-Target Pair | |
GABA-A receptor; alpha-2/beta-3/gamma-2
(Homo sapiens (Human)) | BDBM50418486
(CHEMBL1783276)Show SMILES COc1ccc(OC)c(c1)-c1c(F)ccc2c(N)c3c(cn(C4CCC4)c3=O)[nH]c12 |(-3.15,-48.69,;-3.15,-47.15,;-4.49,-46.38,;-5.83,-47.16,;-7.16,-46.39,;-7.16,-44.85,;-8.49,-44.07,;-9.83,-44.83,;-5.82,-44.09,;-4.49,-44.85,;-5.82,-42.55,;-7.15,-41.78,;-8.49,-42.55,;-7.15,-40.23,;-5.82,-39.46,;-4.49,-40.23,;-3.15,-39.44,;-3.16,-37.9,;-1.79,-40.22,;-1.8,-41.78,;-.31,-42.27,;.61,-41.01,;2.15,-41.02,;3.23,-42.12,;4.32,-41.04,;3.24,-39.94,;-.3,-39.74,;.19,-38.28,;-3.14,-42.55,;-4.48,-41.78,)| Show InChI InChI=1S/C23H22FN3O3/c1-29-13-6-9-18(30-2)15(10-13)19-16(24)8-7-14-21(25)20-17(26-22(14)19)11-27(23(20)28)12-4-3-5-12/h6-12,26H,3-5,25H2,1-2H3 | PDB
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| 1 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Displacement of [3H]flunitrazepam from benzodiazepine binding site GABAA alpha2beta3gamma2 receptor expressed in Sf9 cells after 1 hr |
Bioorg Med Chem 19: 2927-38 (2011)
Article DOI: 10.1016/j.bmc.2011.03.035
BindingDB Entry DOI: 10.7270/Q29S1S98 |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Rattus norvegicus (rat)) | BDBM50159713
(4-(8-Amino-2-furan-2-yl-[1,2,4]triazolo[1,5-a]pyra...)Show SMILES CC(O)(Cc1ccncc1)C#Cc1cn2nc(nc2c(N)n1)-c1ccco1 Show InChI InChI=1S/C19H16N6O2/c1-19(26,11-13-5-8-21-9-6-13)7-4-14-12-25-18(16(20)22-14)23-17(24-25)15-3-2-10-27-15/h2-3,5-6,8-10,12,26H,11H2,1H3,(H2,20,22) | PDB
MMDB
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| 1.10 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Biogen Idec Inc.
Curated by ChEMBL
| Assay Description
Binding affinity towards Adenosine A2A receptor of rat brain tissues using [3H]-ZM-241,385 as radioligand |
Bioorg Med Chem Lett 15: 511-5 (2005)
Article DOI: 10.1016/j.bmcl.2004.11.062
BindingDB Entry DOI: 10.7270/Q2319VCK |
More data for this
Ligand-Target Pair | |
GABA-A receptor; alpha-2/beta-3/gamma-2
(Homo sapiens (Human)) | BDBM50418472
(CHEMBL1783271)Show SMILES COc1ccc(OC)c(c1)-c1c(F)ccc2c(N)c(nnc12)C(=O)NC1CC1 |(23.64,-5.48,;23.63,-3.94,;22.3,-3.17,;20.96,-3.95,;19.63,-3.17,;19.63,-1.63,;18.3,-.86,;16.96,-1.62,;20.97,-.88,;22.29,-1.63,;20.97,.66,;19.63,1.43,;18.3,.67,;19.64,2.98,;20.97,3.75,;22.3,2.99,;23.64,3.77,;23.63,5.31,;24.99,3,;24.99,1.44,;23.65,.66,;22.31,1.43,;26.33,3.78,;26.32,5.32,;27.66,3.01,;28.99,3.78,;30.53,3.78,;29.75,5.12,)| Show InChI InChI=1S/C20H19FN4O3/c1-27-11-5-8-15(28-2)13(9-11)16-14(21)7-6-12-17(22)19(25-24-18(12)16)20(26)23-10-3-4-10/h5-10H,3-4H2,1-2H3,(H2,22,24)(H,23,26) | PDB
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| 1.15 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Displacement of [3H]flunitrazepam from benzodiazepine binding site GABAA alpha2beta3gamma2 receptor expressed in Sf9 cells after 1 hr |
Bioorg Med Chem 19: 2927-38 (2011)
Article DOI: 10.1016/j.bmc.2011.03.035
BindingDB Entry DOI: 10.7270/Q29S1S98 |
More data for this
Ligand-Target Pair | |
GABA-A receptor; alpha-2/beta-3/gamma-2
(Homo sapiens (Human)) | BDBM50418473
(CHEMBL1783272)Show SMILES CCCNC(=O)c1nnc2c(c(F)ccc2c1N)-c1cc(OC)ccc1OC |(5.04,-12.13,;3.71,-12.9,;2.38,-12.14,;1.05,-12.91,;-.29,-12.14,;-.29,-10.6,;-1.62,-12.92,;-1.62,-14.48,;-2.97,-15.26,;-4.31,-14.49,;-5.65,-15.26,;-6.98,-14.49,;-8.32,-15.26,;-6.98,-12.94,;-5.65,-12.17,;-4.32,-12.94,;-2.98,-12.15,;-2.99,-10.61,;-5.65,-16.8,;-4.32,-17.56,;-4.32,-19.09,;-2.98,-19.86,;-2.98,-21.4,;-5.66,-19.87,;-6.99,-19.09,;-6.99,-17.55,;-8.32,-16.78,;-9.65,-17.54,)| Show InChI InChI=1S/C20H21FN4O3/c1-4-9-23-20(26)19-17(22)12-6-7-14(21)16(18(12)24-25-19)13-10-11(27-2)5-8-15(13)28-3/h5-8,10H,4,9H2,1-3H3,(H2,22,24)(H,23,26) | PDB
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| 1.62 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Displacement of [3H]flunitrazepam from benzodiazepine binding site GABAA alpha2beta3gamma2 receptor expressed in Sf9 cells after 1 hr |
Bioorg Med Chem 19: 2927-38 (2011)
Article DOI: 10.1016/j.bmc.2011.03.035
BindingDB Entry DOI: 10.7270/Q29S1S98 |
More data for this
Ligand-Target Pair | |
GABA-A receptor; alpha-2/beta-3/gamma-2
(Homo sapiens (Human)) | BDBM50418450
(CHEMBL1783250)Show InChI InChI=1S/C19H20N4O/c1-3-11-21-19(24)18-16(20)15-10-6-9-14(17(15)22-23-18)13-8-5-4-7-12(13)2/h4-10H,3,11H2,1-2H3,(H2,20,22)(H,21,24) | PDB
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| 1.95 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Displacement of [3H]flunitrazepam from benzodiazepine binding site GABAA alpha2beta3gamma2 receptor expressed in Sf9 cells after 1 hr |
Bioorg Med Chem 19: 2927-38 (2011)
Article DOI: 10.1016/j.bmc.2011.03.035
BindingDB Entry DOI: 10.7270/Q29S1S98 |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 1D
(Homo sapiens (Human)) | BDBM50005835
((3-[2-(dimethylamino)ethyl]-1H-indol-5-yl)-N-methy...)Show InChI InChI=1S/C14H21N3O2S/c1-15-20(18,19)10-11-4-5-14-13(8-11)12(9-16-14)6-7-17(2)3/h4-5,8-9,15-16H,6-7,10H2,1-3H3 | PDB
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| 2 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pharmacia & Upjohn
Curated by ChEMBL
| Assay Description
The compound was tested for CNS binding affinity towards 5-hydroxytryptamine 1D receptor from cloned gorilla membranes expressed in cultured HEK 293 ... |
J Med Chem 41: 2180-3 (1998)
Article DOI: 10.1021/jm980137o
BindingDB Entry DOI: 10.7270/Q2NV9HCP |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Rattus norvegicus (rat)) | BDBM50156650
(5-((7R,9aS)-7-((bis(pyridin-3-ylmethyl)amino)methy...)Show SMILES Nc1nc(nc2nc(nn12)-c1ccco1)N1CCN2C[C@@H](CN(Cc3cccnc3)Cc3cccnc3)CC[C@H]2C1 |r| Show InChI InChI=1S/C29H33N11O/c30-27-34-28(35-29-33-26(36-40(27)29)25-6-3-13-41-25)39-12-11-38-19-23(7-8-24(38)20-39)18-37(16-21-4-1-9-31-14-21)17-22-5-2-10-32-15-22/h1-6,9-10,13-15,23-24H,7-8,11-12,16-20H2,(H2,30,33,34,35,36)/t23-,24+/m1/s1 | PDB
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| 2 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Biogen Idec Inc.
Curated by ChEMBL
| Assay Description
Displacement of [3H]ZM241385 from adenosine A2A receptor in rat brain membrane |
J Med Chem 47: 6218-29 (2004)
Article DOI: 10.1021/jm0494321
BindingDB Entry DOI: 10.7270/Q20V8DM9 |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Rattus norvegicus (rat)) | BDBM50156660
(5-((7R,9aS)-7-((2,4-difluorobenzylamino)methyl)-he...)Show SMILES Nc1nc(nc2nc(nn12)-c1ccco1)N1CCN2C[C@@H](CNCc3ccc(F)cc3F)CC[C@H]2C1 |r| Show InChI InChI=1S/C24H27F2N9O/c25-17-5-4-16(19(26)10-17)12-28-11-15-3-6-18-14-34(8-7-33(18)13-15)23-30-22(27)35-24(31-23)29-21(32-35)20-2-1-9-36-20/h1-2,4-5,9-10,15,18,28H,3,6-8,11-14H2,(H2,27,29,30,31,32)/t15-,18+/m1/s1 | PDB
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| 2 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Biogen Idec Inc.
Curated by ChEMBL
| Assay Description
Displacement of [3H]ZM241385 from adenosine A2A receptor in rat brain membrane |
J Med Chem 47: 6218-29 (2004)
Article DOI: 10.1021/jm0494321
BindingDB Entry DOI: 10.7270/Q20V8DM9 |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Rattus norvegicus (rat)) | BDBM50156635
(5-((7S,9aS)-7-(aminomethyl)-hexahydro-1H-pyrido[1,...)Show SMILES NC[C@@H]1CC[C@H]2CN(CCN2C1)c1nc(N)n2nc(nc2n1)-c1ccco1 |r| Show InChI InChI=1S/C17H23N9O/c18-8-11-3-4-12-10-25(6-5-24(12)9-11)16-21-15(19)26-17(22-16)20-14(23-26)13-2-1-7-27-13/h1-2,7,11-12H,3-6,8-10,18H2,(H2,19,20,21,22,23)/t11-,12-/m0/s1 | PDB
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| 2 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Biogen Idec Inc.
Curated by ChEMBL
| Assay Description
Displacement of [3H]ZM241385 from adenosine A2A receptor in rat brain membrane |
J Med Chem 47: 6218-29 (2004)
Article DOI: 10.1021/jm0494321
BindingDB Entry DOI: 10.7270/Q20V8DM9 |
More data for this
Ligand-Target Pair | |
GABA-A receptor; alpha-2/beta-3/gamma-2
(Homo sapiens (Human)) | BDBM50418480
(CHEMBL1783280)Show InChI InChI=1S/C18H19N5O2/c1-3-8-21-18(24)17-15(19)12-6-4-5-11(16(12)22-23-17)13-10-20-9-7-14(13)25-2/h4-7,9-10H,3,8H2,1-2H3,(H2,19,22)(H,21,24) | PDB
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| 2.24 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Displacement of [3H]flunitrazepam from benzodiazepine binding site GABAA alpha2beta3gamma2 receptor expressed in Sf9 cells after 1 hr |
Bioorg Med Chem 19: 2927-38 (2011)
Article DOI: 10.1016/j.bmc.2011.03.035
BindingDB Entry DOI: 10.7270/Q29S1S98 |
More data for this
Ligand-Target Pair | |
D(4) dopamine receptor
(Homo sapiens (Human)) | BDBM50051562
(1-(2-Isochroman-1-yl-ethyl)-4-(4-methoxy-phenyl)-p...)Show InChI InChI=1S/C22H28N2O2/c1-25-20-8-6-19(7-9-20)24-15-13-23(14-16-24)12-10-22-21-5-3-2-4-18(21)11-17-26-22/h2-9,22H,10-17H2,1H3 | PDB
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| 2.40 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pharmacia & Upjohn
Curated by ChEMBL
| Assay Description
The compound was tested for CNS binding affinity towards Dopamine receptor D4 from cloned Human membranes. |
J Med Chem 41: 2180-3 (1998)
Article DOI: 10.1021/jm980137o
BindingDB Entry DOI: 10.7270/Q2NV9HCP |
More data for this
Ligand-Target Pair | |
GABA-A receptor; alpha-2/beta-3/gamma-2
(Homo sapiens (Human)) | BDBM50418485
(CHEMBL1783287)Show SMILES COc1ncccc1-c1cccc2c(N)c3c(cn(C4CCC4)c3=O)[nH]c12 Show InChI InChI=1S/C21H20N4O2/c1-27-20-14(9-4-10-23-20)13-7-3-8-15-18(22)17-16(24-19(13)15)11-25(21(17)26)12-5-2-6-12/h3-4,7-12,24H,2,5-6,22H2,1H3 | PDB
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| 2.40 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Displacement of [3H]flunitrazepam from benzodiazepine binding site GABAA alpha2beta3gamma2 receptor expressed in Sf9 cells after 1 hr |
Bioorg Med Chem 19: 2927-38 (2011)
Article DOI: 10.1016/j.bmc.2011.03.035
BindingDB Entry DOI: 10.7270/Q29S1S98 |
More data for this
Ligand-Target Pair | |
Adenosine receptor A1
(Rattus norvegicus (rat)) | BDBM50159711
(1-[3-(8-Amino-2-furan-2-yl-[1,2,4]triazolo[1,5-a]p...)Show InChI InChI=1S/C16H15N5O3/c17-13-15-19-14(11-3-1-8-24-11)20-21(15)9-10(18-13)4-5-12(22)16(23)6-2-7-16/h1,3,8-9,12,22-23H,2,6-7H2,(H2,17,18) | PDB
Reactome pathway
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| 2.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Biogen Idec Inc.
Curated by ChEMBL
| Assay Description
Binding affinity towards Adenosine A1 receptor of rat cerebral cortex using [3H]-DPCPX as radioligand |
Bioorg Med Chem Lett 15: 511-5 (2005)
Article DOI: 10.1016/j.bmcl.2004.11.062
BindingDB Entry DOI: 10.7270/Q2319VCK |
More data for this
Ligand-Target Pair | |
GABA-A receptor; alpha-2/beta-3/gamma-2
(Homo sapiens (Human)) | BDBM50418484
(CHEMBL1783286)Show SMILES COc1ncc(C)cc1-c1cccc2c(N)c(nnc12)C(=O)NC1CC1 Show InChI InChI=1S/C19H19N5O2/c1-10-8-14(19(26-2)21-9-10)12-4-3-5-13-15(20)17(24-23-16(12)13)18(25)22-11-6-7-11/h3-5,8-9,11H,6-7H2,1-2H3,(H2,20,23)(H,22,25) | PDB
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| 2.88 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Displacement of [3H]flunitrazepam from benzodiazepine binding site GABAA alpha2beta3gamma2 receptor expressed in Sf9 cells after 1 hr |
Bioorg Med Chem 19: 2927-38 (2011)
Article DOI: 10.1016/j.bmc.2011.03.035
BindingDB Entry DOI: 10.7270/Q29S1S98 |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Rattus norvegicus (rat)) | BDBM50156662
((6RS,9aRS)-[2-(7-amino-2-furan-2-yl[1,2,4]triazolo...)Show SMILES Nc1nc(nc2nc(nn12)-c1ccco1)N1CCN2[C@@H](CO)CCC[C@H]2C1 |r| Show InChI InChI=1S/C17H22N8O2/c18-15-20-16(21-17-19-14(22-25(15)17)13-5-2-8-27-13)23-6-7-24-11(9-23)3-1-4-12(24)10-26/h2,5,8,11-12,26H,1,3-4,6-7,9-10H2,(H2,18,19,20,21,22)/t11-,12+/m0/s1 | PDB
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| 3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Biogen Idec Inc.
Curated by ChEMBL
| Assay Description
Displacement of [3H]ZM241385 from adenosine A2A receptor in rat brain membrane |
J Med Chem 47: 6218-29 (2004)
Article DOI: 10.1021/jm0494321
BindingDB Entry DOI: 10.7270/Q20V8DM9 |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Rattus norvegicus (rat)) | BDBM50156644
((7RS,9aRS)-5-{7-[(bispyridin-4-ylmethylamino)-meth...)Show SMILES Nc1nc(nc2nc(nn12)-c1ccco1)N1CCN2C[C@@H](CN(Cc3ccncc3)Cc3ccncc3)CC[C@H]2C1 |r| Show InChI InChI=1S/C29H33N11O/c30-27-34-28(35-29-33-26(36-40(27)29)25-2-1-15-41-25)39-14-13-38-19-23(3-4-24(38)20-39)18-37(16-21-5-9-31-10-6-21)17-22-7-11-32-12-8-22/h1-2,5-12,15,23-24H,3-4,13-14,16-20H2,(H2,30,33,34,35,36)/t23-,24+/m1/s1 | PDB
MMDB
Reactome pathway
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| 3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Biogen Idec Inc.
Curated by ChEMBL
| Assay Description
Displacement of [3H]ZM241385 from adenosine A2A receptor in rat brain membrane |
J Med Chem 47: 6218-29 (2004)
Article DOI: 10.1021/jm0494321
BindingDB Entry DOI: 10.7270/Q20V8DM9 |
More data for this
Ligand-Target Pair | |
GABA-A receptor; alpha-2/beta-3/gamma-2
(Homo sapiens (Human)) | BDBM50418451
(CHEMBL1783251)Show InChI InChI=1S/C20H22N4O/c1-4-10-22-20(25)19-17(21)16-7-5-6-15(18(16)23-24-19)14-9-8-12(2)11-13(14)3/h5-9,11H,4,10H2,1-3H3,(H2,21,23)(H,22,25) | PDB
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| 3.24 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Displacement of [3H]flunitrazepam from benzodiazepine binding site GABAA alpha2beta3gamma2 receptor expressed in Sf9 cells after 1 hr |
Bioorg Med Chem 19: 2927-38 (2011)
Article DOI: 10.1016/j.bmc.2011.03.035
BindingDB Entry DOI: 10.7270/Q29S1S98 |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 1B
(Homo sapiens (Human)) | BDBM50199566
(6-methoxy-8-(4-methyl-piperazin-1-yl)-4-oxo-1,4-di...)Show SMILES COc1cc(N2CCN(C)CC2)c2nc(cc(O)c2c1)C(=O)Nc1ccc(cc1)N1CCOCC1 Show InChI InChI=1S/C26H31N5O4/c1-29-7-9-31(10-8-29)23-16-20(34-2)15-21-24(32)17-22(28-25(21)23)26(33)27-18-3-5-19(6-4-18)30-11-13-35-14-12-30/h3-6,15-17H,7-14H2,1-2H3,(H,27,33)(H,28,32) | PDB
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| 3.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca Pharmaceuticals LP
Curated by ChEMBL
| Assay Description
Displacement of [3H]GR125743 from 5HT1B receptor transfected in CHO cells |
Bioorg Med Chem 15: 939-50 (2006)
Article DOI: 10.1016/j.bmc.2006.10.037
BindingDB Entry DOI: 10.7270/Q2445M3X |
More data for this
Ligand-Target Pair | |
GABA-A receptor; alpha-2/beta-3/gamma-2
(Homo sapiens (Human)) | BDBM50418474
(CHEMBL1783273)Show SMILES COc1ccc(OC)c(c1)-c1c(F)ccc2c(N)c(nnc12)C(=O)NC1CCC1 |(23.69,-19.53,;23.69,-17.99,;22.35,-17.22,;21.01,-18,;19.68,-17.23,;19.68,-15.69,;18.35,-14.91,;17.02,-15.67,;21.02,-14.93,;22.35,-15.69,;21.02,-13.39,;19.69,-12.62,;18.35,-13.39,;19.69,-11.08,;21.02,-10.3,;22.35,-11.07,;23.69,-10.28,;23.68,-8.74,;25.05,-11.05,;25.05,-12.62,;23.7,-13.39,;22.36,-12.62,;26.38,-10.28,;26.38,-8.74,;27.72,-11.04,;29.05,-10.27,;30.53,-10.67,;30.92,-9.18,;29.44,-8.79,)| Show InChI InChI=1S/C21H21FN4O3/c1-28-12-6-9-16(29-2)14(10-12)17-15(22)8-7-13-18(23)20(26-25-19(13)17)21(27)24-11-4-3-5-11/h6-11H,3-5H2,1-2H3,(H2,23,25)(H,24,27) | PDB
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| 3.55 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Displacement of [3H]flunitrazepam from benzodiazepine binding site GABAA alpha2beta3gamma2 receptor expressed in Sf9 cells after 1 hr |
Bioorg Med Chem 19: 2927-38 (2011)
Article DOI: 10.1016/j.bmc.2011.03.035
BindingDB Entry DOI: 10.7270/Q29S1S98 |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Rattus norvegicus (rat)) | BDBM50156604
(CHEMBL173672 | N*5*-[(R)-1-(2,6-Difluoro-benzyl)-p...)Show SMILES Nc1nc(NC[C@H]2CCCN2Cc2c(F)cccc2F)nc2nc(nn12)-c1ccco1 Show InChI InChI=1S/C20H20F2N8O/c21-14-5-1-6-15(22)13(14)11-29-8-2-4-12(29)10-24-19-26-18(23)30-20(27-19)25-17(28-30)16-7-3-9-31-16/h1,3,5-7,9,12H,2,4,8,10-11H2,(H3,23,24,25,26,27,28)/t12-/m1/s1 | PDB
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| 3.60 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Biogen Idec Inc.
Curated by ChEMBL
| Assay Description
Displacement of [3H]ZM241385 from adenosine A2A receptor in rat brain membrane |
J Med Chem 47: 6218-29 (2004)
Article DOI: 10.1021/jm0494321
BindingDB Entry DOI: 10.7270/Q20V8DM9 |
More data for this
Ligand-Target Pair | |
Thromboxane A2 receptor
(Homo sapiens (Human)) | BDBM50018531
((Z)-7-[(S)-6-((E)-(S)-3-Hydroxy-oct-1-enyl)-2-oxa-...)Show SMILES CCCCC[C@H](O)\C=C\C1[C@H]2C[C@H](CO2)[C@@H]1C\C=C/CCCC(O)=O Show InChI InChI=1S/C21H34O4/c1-2-3-6-9-17(22)12-13-19-18(16-14-20(19)25-15-16)10-7-4-5-8-11-21(23)24/h4,7,12-13,16-20,22H,2-3,5-6,8-11,14-15H2,1H3,(H,23,24)/b7-4-,13-12+/t16-,17+,18+,19?,20-/m1/s1 | PDB
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| 3.60 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Squibb Institute for Medical Research
Curated by PDSP Ki Database
| |
J Pharmacol Exp Ther 245: 786-92 (1988)
BindingDB Entry DOI: 10.7270/Q2D21W4Z |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Rattus norvegicus (rat)) | BDBM50159712
(1-(8-Amino-2-furan-2-yl-[1,2,4]triazolo[1,5-a]pyra...)Show SMILES CC(C)CCC(C)(O)C#Cc1cn2nc(nc2c(N)n1)-c1ccco1 Show InChI InChI=1S/C18H21N5O2/c1-12(2)6-8-18(3,24)9-7-13-11-23-17(15(19)20-13)21-16(22-23)14-5-4-10-25-14/h4-5,10-12,24H,6,8H2,1-3H3,(H2,19,20) | PDB
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| 3.70 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Biogen Idec Inc.
Curated by ChEMBL
| Assay Description
Binding affinity towards Adenosine A2A receptor of rat brain tissues using [3H]-ZM-241,385 as radioligand |
Bioorg Med Chem Lett 15: 511-5 (2005)
Article DOI: 10.1016/j.bmcl.2004.11.062
BindingDB Entry DOI: 10.7270/Q2319VCK |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 1D
(Homo sapiens (Human)) | BDBM50064784
((S)-1-{2-[4-(4-Methoxy-phenyl)-piperazin-1-yl]-eth...)Show SMILES COc1ccc(cc1)N1CCN(CC[C@@H]2OCCc3cc(ccc23)C(N)=O)CC1 Show InChI InChI=1S/C23H29N3O3/c1-28-20-5-3-19(4-6-20)26-13-11-25(12-14-26)10-8-22-21-7-2-18(23(24)27)16-17(21)9-15-29-22/h2-7,16,22H,8-15H2,1H3,(H2,24,27)/t22-/m0/s1 | PDB
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| 3.80 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pharmacia & Upjohn
Curated by ChEMBL
| Assay Description
The compound was tested for CNS binding affinity towards 5-hydroxytryptamine 1D receptor from cloned gorilla membranes expressed in cultured HEK 293 ... |
J Med Chem 41: 2180-3 (1998)
Article DOI: 10.1021/jm980137o
BindingDB Entry DOI: 10.7270/Q2NV9HCP |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Rattus norvegicus (rat)) | BDBM50156624
(5-((7S,9aS)-7-((bis(pyridin-3-ylmethyl)amino)methy...)Show SMILES Nc1nc(nc2nc(nn12)-c1ccco1)N1CCN2C[C@H](CN(Cc3cccnc3)Cc3cccnc3)CC[C@H]2C1 |r| Show InChI InChI=1S/C29H33N11O/c30-27-34-28(35-29-33-26(36-40(27)29)25-6-3-13-41-25)39-12-11-38-19-23(7-8-24(38)20-39)18-37(16-21-4-1-9-31-14-21)17-22-5-2-10-32-15-22/h1-6,9-10,13-15,23-24H,7-8,11-12,16-20H2,(H2,30,33,34,35,36)/t23-,24-/m0/s1 | PDB
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| 4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Biogen Idec Inc.
Curated by ChEMBL
| Assay Description
Displacement of [3H]ZM241385 from adenosine A2A receptor in rat brain membrane |
J Med Chem 47: 6218-29 (2004)
Article DOI: 10.1021/jm0494321
BindingDB Entry DOI: 10.7270/Q20V8DM9 |
More data for this
Ligand-Target Pair | |
Prostaglandin D2 receptor 2
(Homo sapiens (Human)) | BDBM50233520
(Fevipiprant | NVP-QAW039 | QAW039)Show SMILES Cc1c(CC(O)=O)c2cccnc2n1Cc1ccc(cc1C(F)(F)F)S(C)(=O)=O Show InChI InChI=1S/C19H17F3N2O4S/c1-11-15(9-17(25)26)14-4-3-7-23-18(14)24(11)10-12-5-6-13(29(2,27)28)8-16(12)19(20,21)22/h3-8H,9-10H2,1-2H3,(H,25,26) | PDB
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Article
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| 4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institutes for Biomedical Research
Curated by ChEMBL
| Assay Description
Displacement of [3H]PGD2 from human DP2 receptor expressed in CHO cell membranes after 60 mins by scintillation proximity assay |
ACS Med Chem Lett 8: 582-586 (2017)
Article DOI: 10.1021/acsmedchemlett.7b00157
BindingDB Entry DOI: 10.7270/Q2TH8PXN |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Adenosine receptor A2a
(Rattus norvegicus (rat)) | BDBM50156640
((7RS,9aRS)-5-[7-(3-fluoro-phenoxymethyl)-octahydro...)Show SMILES Nc1nc(nc2nc(nn12)-c1ccco1)N1CCN2C[C@@H](COc3ccc(F)cc3)CC[C@H]2C1 |r| Show InChI InChI=1S/C23H25FN8O2/c24-16-4-7-18(8-5-16)34-14-15-3-6-17-13-31(10-9-30(17)12-15)22-27-21(25)32-23(28-22)26-20(29-32)19-2-1-11-33-19/h1-2,4-5,7-8,11,15,17H,3,6,9-10,12-14H2,(H2,25,26,27,28,29)/t15-,17-/m0/s1 | PDB
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| 4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Biogen Idec Inc.
Curated by ChEMBL
| Assay Description
Displacement of [3H]ZM241385 from adenosine A2A receptor in rat brain membrane |
J Med Chem 47: 6218-29 (2004)
Article DOI: 10.1021/jm0494321
BindingDB Entry DOI: 10.7270/Q20V8DM9 |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Rattus norvegicus (rat)) | BDBM50156652
((7RS,9aRS)-2-furan-2-yl-5-(7-[1,2,4]triazol-1-ylme...)Show SMILES Nc1nc(nc2nc(nn12)-c1ccco1)N1CCN2C[C@@H](Cn3cncn3)CC[C@H]2C1 |r| Show InChI InChI=1S/C19H23N11O/c20-17-24-18(25-19-23-16(26-30(17)19)15-2-1-7-31-15)28-6-5-27-8-13(3-4-14(27)10-28)9-29-12-21-11-22-29/h1-2,7,11-14H,3-6,8-10H2,(H2,20,23,24,25,26)/t13-,14-/m0/s1 | PDB
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| 4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Biogen Idec Inc.
Curated by ChEMBL
| Assay Description
Displacement of [3H]ZM241385 from adenosine A2A receptor in rat brain membrane |
J Med Chem 47: 6218-29 (2004)
Article DOI: 10.1021/jm0494321
BindingDB Entry DOI: 10.7270/Q20V8DM9 |
More data for this
Ligand-Target Pair | |
Prostaglandin D2 receptor 2
(Homo sapiens (Human)) | BDBM50233524
(CHEMBL3981414)Show SMILES Cc1c(CC(O)=O)c2cccnc2n1Cc1ccc(cc1Cl)S(C)(=O)=O Show InChI InChI=1S/C18H17ClN2O4S/c1-11-15(9-17(22)23)14-4-3-7-20-18(14)21(11)10-12-5-6-13(8-16(12)19)26(2,24)25/h3-8H,9-10H2,1-2H3,(H,22,23) | PDB
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| 4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institutes for Biomedical Research
Curated by ChEMBL
| Assay Description
Displacement of [3H]PGD2 from human DP2 receptor expressed in CHO cell membranes after 60 mins by scintillation proximity assay |
ACS Med Chem Lett 8: 582-586 (2017)
Article DOI: 10.1021/acsmedchemlett.7b00157
BindingDB Entry DOI: 10.7270/Q2TH8PXN |
More data for this
Ligand-Target Pair | |
Thromboxane A2 receptor
(Homo sapiens (Human)) | BDBM81997
(CAS_114865 | NSC_114865 | U44069)Show SMILES CCCCCC(O)C=CC1C2COC(C2)C1CC=CCCCC(O)=O |w:7.6,17.18,TLB:16:15:14:12.11,THB:8:9:14:12.11| Show InChI InChI=1S/C21H34O4/c1-2-3-6-9-17(22)12-13-18-16-14-20(25-15-16)19(18)10-7-4-5-8-11-21(23)24/h4,7,12-13,16-20,22H,2-3,5-6,8-11,14-15H2,1H3,(H,23,24) | PDB
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| 4.40 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Squibb Institute for Medical Research
Curated by PDSP Ki Database
| |
J Pharmacol Exp Ther 245: 786-92 (1988)
BindingDB Entry DOI: 10.7270/Q2D21W4Z |
More data for this
Ligand-Target Pair | |
GABA-A receptor; alpha-2/beta-3/gamma-2
(Homo sapiens (Human)) | BDBM50418469
(CHEMBL1783269)Show SMILES COc1ccc(OC)c(c1)-c1cccc2c(N)c3c(cn(C4CCC4)c3=O)[nH]c12 Show InChI InChI=1S/C23H23N3O3/c1-28-14-9-10-19(29-2)17(11-14)15-7-4-8-16-21(24)20-18(25-22(15)16)12-26(23(20)27)13-5-3-6-13/h4,7-13,25H,3,5-6,24H2,1-2H3 | PDB
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| 4.68 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Displacement of [3H]flunitrazepam from benzodiazepine binding site GABAA alpha2beta3gamma2 receptor expressed in Sf9 cells after 1 hr |
Bioorg Med Chem 19: 2927-38 (2011)
Article DOI: 10.1016/j.bmc.2011.03.035
BindingDB Entry DOI: 10.7270/Q29S1S98 |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Rattus norvegicus (rat)) | BDBM50370922
(CHEMBL1237041)Show SMILES Nc1nc(nc2nc(nn12)-c1ccco1)N1CCN2C[C@@H](COc3ncnc4n[nH]cc34)CC[C@@H]2C1 |r| Show InChI InChI=1S/C22H24N12O2/c23-20-28-21(29-22-27-18(31-34(20)22)16-2-1-7-35-16)33-6-5-32-9-13(3-4-14(32)10-33)11-36-19-15-8-26-30-17(15)24-12-25-19/h1-2,7-8,12-14H,3-6,9-11H2,(H,24,25,26,30)(H2,23,27,28,29,31)/t13-,14+/m0/s1 | PDB
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| 5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Biogen Idec Inc.
Curated by ChEMBL
| Assay Description
Displacement of [3H]ZM241385 from adenosine A2A receptor in rat brain membrane |
J Med Chem 47: 6218-29 (2004)
Article DOI: 10.1021/jm0494321
BindingDB Entry DOI: 10.7270/Q20V8DM9 |
More data for this
Ligand-Target Pair | |
Thromboxane A2 receptor
(Homo sapiens (Human)) | BDBM50008781
(7-(3-(2-ethyl-N-phenylhydrazinecarboxamide)-7-oxa-...)Show SMILES OC(=O)CCC\C=C/C[C@H]1[C@@H]2CCC(O2)[C@H]1CNNC(=O)Nc1ccccc1 Show InChI InChI=1S/C21H29N3O4/c25-20(26)11-7-2-1-6-10-16-17(19-13-12-18(16)28-19)14-22-24-21(27)23-15-8-4-3-5-9-15/h1,3-6,8-9,16-19,22H,2,7,10-14H2,(H,25,26)(H2,23,24,27)/b6-1-/t16-,17+,18+,19?/m1/s1 | PDB
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| 5.20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Squibb Institute for Medical Research
Curated by PDSP Ki Database
| |
J Pharmacol Exp Ther 245: 786-92 (1988)
BindingDB Entry DOI: 10.7270/Q2D21W4Z |
More data for this
Ligand-Target Pair | |
Thromboxane A2 receptor
(Homo sapiens (Human)) | BDBM50002805
((daltroban){4-[2-(4-Chloro-benzenesulfonylamino)-e...)Show InChI InChI=1S/C16H16ClNO4S/c17-14-5-7-15(8-6-14)23(21,22)18-10-9-12-1-3-13(4-2-12)11-16(19)20/h1-8,18H,9-11H2,(H,19,20) | PDB
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| 5.43 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Squibb Institute for Medical Research
Curated by PDSP Ki Database
| |
J Pharmacol Exp Ther 245: 786-92 (1988)
BindingDB Entry DOI: 10.7270/Q2D21W4Z |
More data for this
Ligand-Target Pair | |
GABA-A receptor; alpha-2/beta-3/gamma-2
(Homo sapiens (Human)) | BDBM50418447
(CHEMBL1783247)Show InChI InChI=1S/C20H22N4O/c1-4-10-22-20(25)19-17(21)15-7-5-6-14(18(15)23-24-19)16-11-12(2)8-9-13(16)3/h5-9,11H,4,10H2,1-3H3,(H2,21,23)(H,22,25) | PDB
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| 5.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Displacement of [3H]flunitrazepam from benzodiazepine binding site GABAA alpha2beta3gamma2 receptor expressed in Sf9 cells after 1 hr |
Bioorg Med Chem 19: 2927-38 (2011)
Article DOI: 10.1016/j.bmc.2011.03.035
BindingDB Entry DOI: 10.7270/Q29S1S98 |
More data for this
Ligand-Target Pair | |
GABA-A receptor; alpha-2/beta-3/gamma-2
(Homo sapiens (Human)) | BDBM50418475
(CHEMBL1783274)Show SMILES CCNC(=O)c1nnc2c(c(F)ccc2c1N)-c1cc(OC)ccc1OC |(3.42,-26.79,;2.08,-26.02,;.75,-26.79,;-.59,-26.03,;-.59,-24.49,;-1.92,-26.8,;-1.92,-28.37,;-3.26,-29.14,;-4.6,-28.37,;-5.94,-29.14,;-7.28,-28.37,;-8.61,-29.14,;-7.27,-26.83,;-5.95,-26.05,;-4.61,-26.82,;-3.27,-26.03,;-3.28,-24.49,;-5.95,-30.68,;-4.62,-31.44,;-4.61,-32.97,;-3.28,-33.74,;-3.28,-35.28,;-5.95,-33.75,;-7.29,-32.98,;-7.28,-31.44,;-8.61,-30.66,;-9.95,-31.42,)| Show InChI InChI=1S/C19H19FN4O3/c1-4-22-19(25)18-16(21)11-6-7-13(20)15(17(11)23-24-18)12-9-10(26-2)5-8-14(12)27-3/h5-9H,4H2,1-3H3,(H2,21,23)(H,22,25) | PDB
KEGG
UniProtKB/SwissProt
antibodypedia
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 5.75 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Displacement of [3H]flunitrazepam from benzodiazepine binding site GABAA alpha2beta3gamma2 receptor expressed in Sf9 cells after 1 hr |
Bioorg Med Chem 19: 2927-38 (2011)
Article DOI: 10.1016/j.bmc.2011.03.035
BindingDB Entry DOI: 10.7270/Q29S1S98 |
More data for this
Ligand-Target Pair | |
Prostaglandin D2 receptor 2
(Homo sapiens (Human)) | BDBM50233523
(CHEMBL3931906)Show SMILES CCS(=O)(=O)c1ccc(Cn2c(C)c(CC(O)=O)c3cccnc23)c(Cl)c1 Show InChI InChI=1S/C19H19ClN2O4S/c1-3-27(25,26)14-7-6-13(17(20)9-14)11-22-12(2)16(10-18(23)24)15-5-4-8-21-19(15)22/h4-9H,3,10-11H2,1-2H3,(H,23,24) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 6 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institutes for Biomedical Research
Curated by ChEMBL
| Assay Description
Displacement of [3H]PGD2 from human DP2 receptor expressed in CHO cell membranes after 60 mins by scintillation proximity assay |
ACS Med Chem Lett 8: 582-586 (2017)
Article DOI: 10.1021/acsmedchemlett.7b00157
BindingDB Entry DOI: 10.7270/Q2TH8PXN |
More data for this
Ligand-Target Pair | |
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