Found 1060 hits with Last Name = 'rosse' and Initial = 'g' 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 |
Histamine H3 receptor
(Rattus norvegicus (rat)) | BDBM50434335
(CHEMBL2386729 | US9181275, 3)Show SMILES C[C@@H]1CCCN1CCCOc1ccc(cc1)C1=C(C)N2Cc3ccccc3CN=C2S1 |r,c:18,31| Show InChI InChI=1S/C26H31N3OS/c1-19-7-5-14-28(19)15-6-16-30-24-12-10-21(11-13-24)25-20(2)29-18-23-9-4-3-8-22(23)17-27-26(29)31-25/h3-4,8-13,19H,5-7,14-18H2,1-2H3/t19-/m1/s1 | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 0.0200 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Dart Neuroscience LLC
Curated by ChEMBL
| Assay Description Binding affinity to histamine H3 receptor in rat cortical membranes |
ACS Med Chem Lett 4: (2013)
Article DOI: 10.1021/ml400105b BindingDB Entry DOI: 10.7270/Q2S75HQP |
More data for this Ligand-Target Pair | |
Histamine H3 receptor
(Rattus norvegicus (rat)) | BDBM50434337
(CHEMBL2386727 | US9181275, 1)Show SMILES CC1=C(SC2=NCc3ccccc3CN12)c1ccc(OCCCN2CCC[C@H]2CO)cc1 |r,t:1,4| Show InChI InChI=1S/C26H31N3O2S/c1-19-25(32-26-27-16-21-6-2-3-7-22(21)17-29(19)26)20-9-11-24(12-10-20)31-15-5-14-28-13-4-8-23(28)18-30/h2-3,6-7,9-12,23,30H,4-5,8,13-18H2,1H3/t23-/m0/s1 | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 0.0300 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Dart Neuroscience LLC
Curated by ChEMBL
| Assay Description Binding affinity to histamine H3 receptor in rat cortical membranes |
ACS Med Chem Lett 4: (2013)
Article DOI: 10.1021/ml400105b BindingDB Entry DOI: 10.7270/Q2S75HQP |
More data for this Ligand-Target Pair | |
Melanocortin receptor 4
(Homo sapiens (Human)) | BDBM50598700
(CHEMBL5194472)Show SMILES COc1cc(OC)cc(c1)[C@@H](C)C(=O)N1CC[C@]2(C1)CCc1cc(-c3cnn(C)c3)c(C)nc1N2 |r| | PDB
KEGG
UniProtKB/SwissProt
antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| 0.0440 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.2c00229 BindingDB Entry DOI: 10.7270/Q2MS3XSR |
More data for this Ligand-Target Pair | |
Histamine H3 receptor
(Rattus norvegicus (rat)) | BDBM50434336
(CHEMBL2386728 | US9181275, 2)Show SMILES CC1=C(SC2=NCc3ccccc3CN12)c1ccc(OCCCN2CCCCC2)cc1 |t:1,4| Show InChI InChI=1S/C26H31N3OS/c1-20-25(31-26-27-18-22-8-3-4-9-23(22)19-29(20)26)21-10-12-24(13-11-21)30-17-7-16-28-14-5-2-6-15-28/h3-4,8-13H,2,5-7,14-19H2,1H3 | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 0.0500 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Dart Neuroscience LLC
Curated by ChEMBL
| Assay Description Binding affinity to histamine H3 receptor in rat cortical membranes |
ACS Med Chem Lett 4: (2013)
Article DOI: 10.1021/ml400105b BindingDB Entry DOI: 10.7270/Q2S75HQP |
More data for this Ligand-Target Pair | |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50201019
(CHEMBL3973920 | US10138212, Example 44)Show SMILES COc1cccc2c(nc(N)nc12)C(=O)NCc1cccc(COc2ccccc2F)n1 Show InChI InChI=1S/C23H20FN5O3/c1-31-19-11-5-8-16-20(19)28-23(25)29-21(16)22(30)26-12-14-6-4-7-15(27-14)13-32-18-10-3-2-9-17(18)24/h2-11H,12-13H2,1H3,(H,26,30)(H2,25,28,29) | 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
| 0.200 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Dart Neuroscience LLC
Curated by ChEMBL
| Assay Description Displacement of [3H]5-amino-7-[2- phenethyl]-2-(furan-2-yl)-7H-pyrazolo[4,3-e][l,2,4]triazolo[l,5-c]pyrimidine from human adenosine A2A receptor expr... |
ACS Med Chem Lett 7: 1014-1015 (2016)
Article DOI: 10.1021/acsmedchemlett.6b00407 BindingDB Entry DOI: 10.7270/Q2H9976C |
More data for this Ligand-Target Pair | |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50201006
(CHEMBL3923709 | US10138212, Example 5)Show SMILES COc1cccc2c(nc(N)nc12)C(=O)NCc1cccc(n1)C(C)C Show InChI InChI=1S/C19H21N5O2/c1-11(2)14-8-4-6-12(22-14)10-21-18(25)17-13-7-5-9-15(26-3)16(13)23-19(20)24-17/h4-9,11H,10H2,1-3H3,(H,21,25)(H2,20,23,24) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 0.200 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Dart Neuroscience LLC
Curated by ChEMBL
| Assay Description Displacement of [3H]5-amino-7-[2- phenethyl]-2-(furan-2-yl)-7H-pyrazolo[4,3-e][l,2,4]triazolo[l,5-c]pyrimidine from human adenosine A2A receptor expr... |
ACS Med Chem Lett 7: 1014-1015 (2016)
Article DOI: 10.1021/acsmedchemlett.6b00407 BindingDB Entry DOI: 10.7270/Q2H9976C |
More data for this Ligand-Target Pair | |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50200981
(CHEMBL3960148 | US10138212, Example 6)Show SMILES COc1cccc2c(nc(N)nc12)C(=O)NCc1cccc(n1)C1CCC1 Show InChI InChI=1S/C20H21N5O2/c1-27-16-10-4-8-14-17(16)24-20(21)25-18(14)19(26)22-11-13-7-3-9-15(23-13)12-5-2-6-12/h3-4,7-10,12H,2,5-6,11H2,1H3,(H,22,26)(H2,21,24,25) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 0.200 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Dart Neuroscience LLC
Curated by ChEMBL
| Assay Description Displacement of [3H]5-amino-7-[2- phenethyl]-2-(furan-2-yl)-7H-pyrazolo[4,3-e][l,2,4]triazolo[l,5-c]pyrimidine from human adenosine A2A receptor expr... |
ACS Med Chem Lett 7: 1014-1015 (2016)
Article DOI: 10.1021/acsmedchemlett.6b00407 BindingDB Entry DOI: 10.7270/Q2H9976C |
More data for this Ligand-Target Pair | |
Melanocortin receptor 4
(Homo sapiens (Human)) | BDBM50598690
(CHEMBL5181223)Show SMILES COc1cc([C@@H](C)C(=O)N2CC[C@]3(C2)CCc2cc(-c4nnn(C)n4)c(C)nc2N3)c(Cl)cn1 |r| | PDB
KEGG
UniProtKB/SwissProt
antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| 0.210 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.2c00229 BindingDB Entry DOI: 10.7270/Q2MS3XSR |
More data for this Ligand-Target Pair | |
5-hydroxytryptamine receptor 6
(Homo sapiens (Human)) | BDBM50011174
(CHEMBL3260311)Show SMILES CN1CCC(CC1)c1cccc2cc(cnc12)S(=O)(=O)c1ccccn1 Show InChI InChI=1S/C20H21N3O2S/c1-23-11-8-15(9-12-23)18-6-4-5-16-13-17(14-22-20(16)18)26(24,25)19-7-2-3-10-21-19/h2-7,10,13-15H,8-9,11-12H2,1H3 | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
| Article PubMed
| 0.220 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Dart Neuroscience LLC
Curated by ChEMBL
| Assay Description Displacement of [3H]-LSD from human 5-HT6 receptor expressed in HEK293 cells |
ACS Med Chem Lett 5: 275-6 (2014)
Article DOI: 10.1021/ml500045k BindingDB Entry DOI: 10.7270/Q29P335X |
More data for this Ligand-Target Pair | |
Melanocortin receptor 4
(Homo sapiens (Human)) | BDBM50598697
(CHEMBL5179337)Show SMILES COc1cc([C@@H](C)C(=O)N2CC[C@]3(C2)CCc2cc(c(C)nc2N3)-c2ncccn2)c(Cl)cn1 |r| | PDB
KEGG
UniProtKB/SwissProt
antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| 0.25 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.2c00229 BindingDB Entry DOI: 10.7270/Q2MS3XSR |
More data for this Ligand-Target Pair | |
Melanocortin receptor 4
(Homo sapiens (Human)) | BDBM50598702
(CHEMBL5173560)Show SMILES COc1cc([C@@H](C)C(=O)N2CC[C@]3(C2)CCc2cc(-c4nc5ccccn5n4)c(C)nc2N3)c(Cl)cn1 |r| | PDB
KEGG
UniProtKB/SwissProt
antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| 0.280 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.2c00229 BindingDB Entry DOI: 10.7270/Q2MS3XSR |
More data for this Ligand-Target Pair | |
Histamine H3 receptor
(Rattus norvegicus (rat)) | BDBM50434334
(CHEMBL2386730 | US9181275, 4)Show SMILES CC1=C(SC2=NCc3ccccc3CN12)c1ccc(OCCCN2CCOCC2)cc1 |t:1,4| Show InChI InChI=1S/C25H29N3O2S/c1-19-24(31-25-26-17-21-5-2-3-6-22(21)18-28(19)25)20-7-9-23(10-8-20)30-14-4-11-27-12-15-29-16-13-27/h2-3,5-10H,4,11-18H2,1H3 | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 0.320 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Dart Neuroscience LLC
Curated by ChEMBL
| Assay Description Binding affinity to histamine H3 receptor in rat cortical membranes |
ACS Med Chem Lett 4: (2013)
Article DOI: 10.1021/ml400105b BindingDB Entry DOI: 10.7270/Q2S75HQP |
More data for this Ligand-Target Pair | |
5-hydroxytryptamine receptor 6
(Homo sapiens (Human)) | BDBM50011175
(CHEMBL3260313)Show SMILES CN1CCN(CC1)c1cccc2cc(cnc12)S(=O)(=O)c1cccc(F)c1 Show InChI InChI=1S/C20H20FN3O2S/c1-23-8-10-24(11-9-23)19-7-2-4-15-12-18(14-22-20(15)19)27(25,26)17-6-3-5-16(21)13-17/h2-7,12-14H,8-11H2,1H3 | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
DrugBank antibodypedia GoogleScholar AffyNet
| Purchase
CHEMBL MCE PC cid PC sid UniChem
Similars
| Article PubMed
| 0.340 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Dart Neuroscience LLC
Curated by ChEMBL
| Assay Description Displacement of [3H]-LSD from human 5-HT6 receptor expressed in HEK293 cells |
ACS Med Chem Lett 5: 275-6 (2014)
Article DOI: 10.1021/ml500045k BindingDB Entry DOI: 10.7270/Q29P335X |
More data for this Ligand-Target Pair | |
5-hydroxytryptamine receptor 2A
(Homo sapiens (Human)) | BDBM50011175
(CHEMBL3260313)Show SMILES CN1CCN(CC1)c1cccc2cc(cnc12)S(=O)(=O)c1cccc(F)c1 Show InChI InChI=1S/C20H20FN3O2S/c1-23-8-10-24(11-9-23)19-7-2-4-15-12-18(14-22-20(15)19)27(25,26)17-6-3-5-16(21)13-17/h2-7,12-14H,8-11H2,1H3 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| Purchase
CHEMBL MCE PC cid PC sid UniChem
Similars
| Article PubMed
| 0.390 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Dart Neuroscience LLC
Curated by ChEMBL
| Assay Description Displacement of [125I]-R-O-DOI from human 5-HT2A receptor expressed in CHO-K1 cells by by liquid scintillation spectrometry |
ACS Med Chem Lett 5: 275-6 (2014)
Article DOI: 10.1021/ml500045k BindingDB Entry DOI: 10.7270/Q29P335X |
More data for this Ligand-Target Pair | |
Mu-type opioid receptor
(Homo sapiens (Human)) | BDBM50535159
(CHEMBL4466096)Show SMILES COC1(CCN2CC3(CC2=O)CCC(CC3)(N(C)C)c2cccs2)CCC1 |(60.45,-7.81,;61.6,-6.79,;63.06,-7.29,;64.22,-6.27,;65.68,-6.76,;66.83,-5.74,;68.35,-6.07,;69.13,-4.74,;68.11,-3.58,;66.69,-4.19,;65.36,-3.41,;69.9,-6.07,;71.42,-6.07,;72.2,-4.75,;71.43,-3.42,;69.9,-3.41,;73.28,-3.65,;74.77,-4.04,;72.87,-2.16,;73.28,-5.83,;74.8,-5.59,;75.49,-6.96,;74.41,-8.04,;73.04,-7.35,;62.28,-8.62,;63.61,-9.4,;64.39,-8.07,)| Show InChI InChI=1S/C22H34N2O2S/c1-23(2)22(18-6-4-15-27-18)11-9-20(10-12-22)16-19(25)24(17-20)14-13-21(26-3)7-5-8-21/h4,6,15H,5,7-14,16-17H2,1-3H3 | PDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| 0.400 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Dart Neuroscience LLC
Curated by ChEMBL
| Assay Description Displacement of [3H]-naloxone human mu-opioid receptor expressed in CHO-K1 cell membranes measured after 90 mins by beta-counter method |
ACS Med Chem Lett 7: 822-3 (2016)
Article DOI: 10.1021/acsmedchemlett.6b00277 BindingDB Entry DOI: 10.7270/Q23B63N1 |
More data for this Ligand-Target Pair | |
Mu-type opioid receptor
(Homo sapiens (Human)) | BDBM50535159
(CHEMBL4466096)Show SMILES COC1(CCN2CC3(CC2=O)CCC(CC3)(N(C)C)c2cccs2)CCC1 |(60.45,-7.81,;61.6,-6.79,;63.06,-7.29,;64.22,-6.27,;65.68,-6.76,;66.83,-5.74,;68.35,-6.07,;69.13,-4.74,;68.11,-3.58,;66.69,-4.19,;65.36,-3.41,;69.9,-6.07,;71.42,-6.07,;72.2,-4.75,;71.43,-3.42,;69.9,-3.41,;73.28,-3.65,;74.77,-4.04,;72.87,-2.16,;73.28,-5.83,;74.8,-5.59,;75.49,-6.96,;74.41,-8.04,;73.04,-7.35,;62.28,-8.62,;63.61,-9.4,;64.39,-8.07,)| Show InChI InChI=1S/C22H34N2O2S/c1-23(2)22(18-6-4-15-27-18)11-9-20(10-12-22)16-19(25)24(17-20)14-13-21(26-3)7-5-8-21/h4,6,15H,5,7-14,16-17H2,1-3H3 | PDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| 0.400 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Dart Neuroscience LLC
Curated by ChEMBL
| Assay Description Displacement of [3H]-naloxone human mu-opioid receptor expressed in CHO-K1 cell membranes measured after 90 mins by beta-counter method |
ACS Med Chem Lett 7: 822-3 (2016)
Article DOI: 10.1021/acsmedchemlett.6b00277 BindingDB Entry DOI: 10.7270/Q23B63N1 |
More data for this Ligand-Target Pair | |
Nociceptin receptor
(Homo sapiens (Human)) | BDBM50535170
(CHEMBL4458273)Show SMILES CN(C)C1(CCC2(CCN(C2)C(=O)CC2CCC2)CC1)c1ccccc1 |(44.14,-24.48,;42.65,-24.09,;42.24,-22.6,;41.56,-25.2,;40.78,-26.52,;39.26,-26.52,;38.49,-25.18,;37.46,-24.02,;36.03,-24.64,;36.18,-26.19,;37.7,-26.53,;35.02,-27.21,;35.33,-28.72,;33.56,-26.72,;32.4,-27.74,;30.87,-27.64,;30.77,-29.18,;32.31,-29.28,;39.26,-23.86,;40.8,-23.86,;42.65,-26.28,;42.25,-27.77,;43.33,-28.86,;44.82,-28.46,;45.21,-26.96,;44.12,-25.88,)| Show InChI InChI=1S/C23H34N2O/c1-24(2)23(20-9-4-3-5-10-20)13-11-22(12-14-23)15-16-25(18-22)21(26)17-19-7-6-8-19/h3-5,9-10,19H,6-8,11-18H2,1-2H3 | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| 0.400 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Dart Neuroscience LLC
Curated by ChEMBL
| Assay Description Displacement of [3H]-nociceptin/orphanin FQ from recombinant ORL1 receptor (unknown origin) expressed in CHO cell membranes measured after 1 hr by sc... |
ACS Med Chem Lett 7: 822-3 (2016)
Article DOI: 10.1021/acsmedchemlett.6b00277 BindingDB Entry DOI: 10.7270/Q23B63N1 |
More data for this Ligand-Target Pair | |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50200989
(CHEMBL3906827 | US10138212, Example 18)Show SMILES COc1cccc2c(nc(N)nc12)C(=O)NCc1cccc(n1)C(F)(F)F Show InChI InChI=1S/C17H14F3N5O2/c1-27-11-6-3-5-10-13(11)24-16(21)25-14(10)15(26)22-8-9-4-2-7-12(23-9)17(18,19)20/h2-7H,8H2,1H3,(H,22,26)(H2,21,24,25) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
| Article PubMed
| 0.400 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Dart Neuroscience LLC
Curated by ChEMBL
| Assay Description Displacement of [3H]5-amino-7-[2- phenethyl]-2-(furan-2-yl)-7H-pyrazolo[4,3-e][l,2,4]triazolo[l,5-c]pyrimidine from human adenosine A2A receptor expr... |
ACS Med Chem Lett 7: 1014-1015 (2016)
Article DOI: 10.1021/acsmedchemlett.6b00407 BindingDB Entry DOI: 10.7270/Q2H9976C |
More data for this Ligand-Target Pair | |
Melanocortin receptor 4
(Homo sapiens (Human)) | BDBM50598703
(CHEMBL5170290)Show SMILES COc1cc([C@@H](C)C(=O)N2CC[C@]3(C2)CCc2cc(-c4nc(C(F)F)n(C)n4)c(C)nc2N3)c(Cl)cn1 |r| | PDB
KEGG
UniProtKB/SwissProt
antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| 0.400 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.2c00229 BindingDB Entry DOI: 10.7270/Q2MS3XSR |
More data for this Ligand-Target Pair | |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50200984
(CHEMBL3932655 | US10138212, Example 9)Show SMILES COc1cccc2c(nc(N)nc12)C(=O)NCc1cccc(n1)C(C)(C)O Show InChI InChI=1S/C19H21N5O3/c1-19(2,26)14-9-4-6-11(22-14)10-21-17(25)16-12-7-5-8-13(27-3)15(12)23-18(20)24-16/h4-9,26H,10H2,1-3H3,(H,21,25)(H2,20,23,24) | PDB MMDB
NCI pathway 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 |
Dart Neuroscience LLC
Curated by ChEMBL
| Assay Description Displacement of [3H]5-amino-7-[2- phenethyl]-2-(furan-2-yl)-7H-pyrazolo[4,3-e][l,2,4]triazolo[l,5-c]pyrimidine from human adenosine A2A receptor expr... |
ACS Med Chem Lett 7: 1014-1015 (2016)
Article DOI: 10.1021/acsmedchemlett.6b00407 BindingDB Entry DOI: 10.7270/Q2H9976C |
More data for this Ligand-Target Pair | |
Melanocortin receptor 4
(Homo sapiens (Human)) | BDBM50598695
(CHEMBL5174952)Show SMILES C[C@H](C(=O)N1CC[C@]2(C1)CCc1cc(c(C)nc1N2)-c1ncccn1)c1ccc(OC(F)F)nc1 |r| | PDB
KEGG
UniProtKB/SwissProt
antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| 0.440 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.2c00229 BindingDB Entry DOI: 10.7270/Q2MS3XSR |
More data for this Ligand-Target Pair | |
Melanocortin receptor 4
(Homo sapiens (Human)) | BDBM50598696
(CHEMBL5183637)Show SMILES COc1cc([C@@H](C)C(=O)N2CC[C@]3(C2)CCc2cc(c(C)nc2N3)-c2ncccn2)c(F)cn1 |r| | PDB
KEGG
UniProtKB/SwissProt
antibodypedia GoogleScholar AffyNet
| Purchase
MCE PC cid PC sid UniChem
| Article PubMed
| 0.460 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.2c00229 BindingDB Entry DOI: 10.7270/Q2MS3XSR |
More data for this Ligand-Target Pair | |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50200986
(CHEMBL3902955 | US10138212, Example 48)Show SMILES COc1cccc2c(nc(N)nc12)C(=O)NCc1cccc(COC2CCCC2)n1 Show InChI InChI=1S/C22H25N5O3/c1-29-18-11-5-10-17-19(18)26-22(23)27-20(17)21(28)24-12-14-6-4-7-15(25-14)13-30-16-8-2-3-9-16/h4-7,10-11,16H,2-3,8-9,12-13H2,1H3,(H,24,28)(H2,23,26,27) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 0.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Dart Neuroscience LLC
Curated by ChEMBL
| Assay Description Displacement of [3H]5-amino-7-[2- phenethyl]-2-(furan-2-yl)-7H-pyrazolo[4,3-e][l,2,4]triazolo[l,5-c]pyrimidine from human adenosine A2A receptor expr... |
ACS Med Chem Lett 7: 1014-1015 (2016)
Article DOI: 10.1021/acsmedchemlett.6b00407 BindingDB Entry DOI: 10.7270/Q2H9976C |
More data for this Ligand-Target Pair | |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50201017
(CHEMBL3941632 | US10138212, Example 15)Show InChI InChI=1S/C17H17N5O2/c1-10-5-3-6-11(20-10)9-19-16(23)15-12-7-4-8-13(24-2)14(12)21-17(18)22-15/h3-8H,9H2,1-2H3,(H,19,23)(H2,18,21,22) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 0.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Dart Neuroscience LLC
Curated by ChEMBL
| Assay Description Displacement of [3H]5-amino-7-[2- phenethyl]-2-(furan-2-yl)-7H-pyrazolo[4,3-e][l,2,4]triazolo[l,5-c]pyrimidine from human adenosine A2A receptor expr... |
ACS Med Chem Lett 7: 1014-1015 (2016)
Article DOI: 10.1021/acsmedchemlett.6b00407 BindingDB Entry DOI: 10.7270/Q2H9976C |
More data for this Ligand-Target Pair | |
Melanocortin receptor 4
(Homo sapiens (Human)) | BDBM50598692
(CHEMBL5175663)Show SMILES COc1cc(nc(C)n1)[C@@H](C)C(=O)N1CC[C@]2(C1)CCc1cc(-c3nnn(C)n3)c(C)nc1N2 |r| | PDB
KEGG
UniProtKB/SwissProt
antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| 0.540 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.2c00229 BindingDB Entry DOI: 10.7270/Q2MS3XSR |
More data for this Ligand-Target Pair | |
Melanocortin receptor 4
(Homo sapiens (Human)) | BDBM50598699
(CHEMBL5195837)Show SMILES CC(C(=O)N1CC[C@]2(C1)CCc1cc(c(C)nc1N2)-c1ncccn1)c1cc(OC(F)F)ncc1Cl |r| | PDB
KEGG
UniProtKB/SwissProt
antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| 0.540 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.2c00229 BindingDB Entry DOI: 10.7270/Q2MS3XSR |
More data for this Ligand-Target Pair | |
Mu-type opioid receptor
(Homo sapiens (Human)) | BDBM50535170
(CHEMBL4458273)Show SMILES CN(C)C1(CCC2(CCN(C2)C(=O)CC2CCC2)CC1)c1ccccc1 |(44.14,-24.48,;42.65,-24.09,;42.24,-22.6,;41.56,-25.2,;40.78,-26.52,;39.26,-26.52,;38.49,-25.18,;37.46,-24.02,;36.03,-24.64,;36.18,-26.19,;37.7,-26.53,;35.02,-27.21,;35.33,-28.72,;33.56,-26.72,;32.4,-27.74,;30.87,-27.64,;30.77,-29.18,;32.31,-29.28,;39.26,-23.86,;40.8,-23.86,;42.65,-26.28,;42.25,-27.77,;43.33,-28.86,;44.82,-28.46,;45.21,-26.96,;44.12,-25.88,)| Show InChI InChI=1S/C23H34N2O/c1-24(2)23(20-9-4-3-5-10-20)13-11-22(12-14-23)15-16-25(18-22)21(26)17-19-7-6-8-19/h3-5,9-10,19H,6-8,11-18H2,1-2H3 | PDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| 0.600 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Dart Neuroscience LLC
Curated by ChEMBL
| Assay Description Displacement of [3H]-naloxone human mu-opioid receptor expressed in CHO-K1 cell membranes measured after 90 mins by beta-counter method |
ACS Med Chem Lett 7: 822-3 (2016)
Article DOI: 10.1021/acsmedchemlett.6b00277 BindingDB Entry DOI: 10.7270/Q23B63N1 |
More data for this Ligand-Target Pair | |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50202998
(2-(4-{4-[2-(5-amino-2-furan-2-yl-pyrazolo[4,3-e][1...)Show SMILES Nc1nc2n(CCN3CCN(CC3)c3ccc(OCCO)cc3)ncc2c2nc(nn12)-c1ccco1 Show InChI InChI=1S/C24H27N9O3/c25-24-28-22-19(23-27-21(29-33(23)24)20-2-1-14-36-20)16-26-32(22)12-9-30-7-10-31(11-8-30)17-3-5-18(6-4-17)35-15-13-34/h1-6,14,16,34H,7-13,15H2,(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
| 0.600 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Dart Neuroscience LLC
Curated by ChEMBL
| Assay Description Binding affinity to human adenosine A2a receptor by competition binding assay |
ACS Med Chem Lett 4: 5-6 (2013)
Article DOI: 10.1021/ml300397j BindingDB Entry DOI: 10.7270/Q2HH6MC3 |
More data for this Ligand-Target Pair | |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50201020
(CHEMBL3951425 | US10138212, Example 2)Show SMILES COc1cccc2c(nc(N)nc12)C(=O)NCc1nc(ccc1C)C(C)(C)O Show InChI InChI=1S/C20H23N5O3/c1-11-8-9-15(20(2,3)27)23-13(11)10-22-18(26)17-12-6-5-7-14(28-4)16(12)24-19(21)25-17/h5-9,27H,10H2,1-4H3,(H,22,26)(H2,21,24,25) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 0.600 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Dart Neuroscience LLC
Curated by ChEMBL
| Assay Description Displacement of [3H]5-amino-7-[2- phenethyl]-2-(furan-2-yl)-7H-pyrazolo[4,3-e][l,2,4]triazolo[l,5-c]pyrimidine from human adenosine A2A receptor expr... |
ACS Med Chem Lett 7: 1014-1015 (2016)
Article DOI: 10.1021/acsmedchemlett.6b00407 BindingDB Entry DOI: 10.7270/Q2H9976C |
More data for this Ligand-Target Pair | |
Nociceptin receptor
(Homo sapiens (Human)) | BDBM50535164
(CHEMBL4557245)Show SMILES CN(C)C1(CCC2(CCN(C2)C(=O)CC2(CCC2)C#N)CC1)c1ccccc1 |(43.54,-13.69,;42.05,-13.3,;41.64,-11.82,;40.96,-14.4,;40.19,-15.72,;38.67,-15.72,;37.9,-14.39,;36.88,-13.23,;35.45,-13.84,;35.6,-15.39,;37.11,-15.73,;34.45,-16.41,;34.75,-17.92,;32.99,-15.92,;31.83,-16.94,;31.05,-18.27,;32.38,-19.05,;33.16,-17.72,;30.37,-16.45,;28.92,-15.95,;38.67,-13.06,;40.2,-13.07,;42.05,-15.49,;41.65,-16.97,;42.73,-18.05,;44.21,-17.65,;44.61,-16.16,;43.52,-15.09,)| Show InChI InChI=1S/C24H33N3O/c1-26(2)24(20-7-4-3-5-8-20)13-11-22(12-14-24)15-16-27(19-22)21(28)17-23(18-25)9-6-10-23/h3-5,7-8H,6,9-17,19H2,1-2H3 | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| 0.700 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Dart Neuroscience LLC
Curated by ChEMBL
| Assay Description Displacement of [3H]-nociceptin/orphanin FQ from recombinant ORL1 receptor (unknown origin) expressed in CHO cell membranes measured after 1 hr by sc... |
ACS Med Chem Lett 7: 822-3 (2016)
Article DOI: 10.1021/acsmedchemlett.6b00277 BindingDB Entry DOI: 10.7270/Q23B63N1 |
More data for this Ligand-Target Pair | |
Nociceptin receptor
(Homo sapiens (Human)) | BDBM50535168
(CHEMBL4454146)Show SMILES CN(C)C1(CCC2(CCN(CC3CCCC3)C2)CC1)c1cccs1 |(27.46,-15.05,;25.97,-14.66,;25.55,-13.17,;24.88,-15.76,;24.1,-17.09,;22.57,-17.08,;21.81,-15.75,;20.78,-14.58,;19.35,-15.2,;19.5,-16.75,;18.34,-17.77,;16.87,-17.28,;16.41,-15.82,;14.86,-15.8,;14.37,-17.27,;15.61,-18.19,;21.01,-17.09,;22.57,-14.42,;24.11,-14.43,;25.97,-16.85,;27.48,-16.61,;28.18,-17.98,;27.1,-19.07,;25.73,-18.37,)| Show InChI InChI=1S/C21H34N2S/c1-22(2)21(19-8-5-15-24-19)11-9-20(10-12-21)13-14-23(17-20)16-18-6-3-4-7-18/h5,8,15,18H,3-4,6-7,9-14,16-17H2,1-2H3 | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| 0.800 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Dart Neuroscience LLC
Curated by ChEMBL
| Assay Description Displacement of [3H]-nociceptin/orphanin FQ from recombinant ORL1 receptor (unknown origin) expressed in CHO cell membranes measured after 1 hr by sc... |
ACS Med Chem Lett 7: 822-3 (2016)
Article DOI: 10.1021/acsmedchemlett.6b00277 BindingDB Entry DOI: 10.7270/Q23B63N1 |
More data for this Ligand-Target Pair | |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50200988
(CHEMBL3977457 | US10138212, Example 21)Show InChI InChI=1S/C17H17N5O3/c1-24-12-7-4-6-11-14(12)21-17(18)22-15(11)16(23)19-9-10-5-3-8-13(20-10)25-2/h3-8H,9H2,1-2H3,(H,19,23)(H2,18,21,22) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 0.800 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Dart Neuroscience LLC
Curated by ChEMBL
| Assay Description Displacement of [3H]5-amino-7-[2- phenethyl]-2-(furan-2-yl)-7H-pyrazolo[4,3-e][l,2,4]triazolo[l,5-c]pyrimidine from human adenosine A2A receptor expr... |
ACS Med Chem Lett 7: 1014-1015 (2016)
Article DOI: 10.1021/acsmedchemlett.6b00407 BindingDB Entry DOI: 10.7270/Q2H9976C |
More data for this Ligand-Target Pair | |
Mu-type opioid receptor
(Homo sapiens (Human)) | BDBM50535164
(CHEMBL4557245)Show SMILES CN(C)C1(CCC2(CCN(C2)C(=O)CC2(CCC2)C#N)CC1)c1ccccc1 |(43.54,-13.69,;42.05,-13.3,;41.64,-11.82,;40.96,-14.4,;40.19,-15.72,;38.67,-15.72,;37.9,-14.39,;36.88,-13.23,;35.45,-13.84,;35.6,-15.39,;37.11,-15.73,;34.45,-16.41,;34.75,-17.92,;32.99,-15.92,;31.83,-16.94,;31.05,-18.27,;32.38,-19.05,;33.16,-17.72,;30.37,-16.45,;28.92,-15.95,;38.67,-13.06,;40.2,-13.07,;42.05,-15.49,;41.65,-16.97,;42.73,-18.05,;44.21,-17.65,;44.61,-16.16,;43.52,-15.09,)| Show InChI InChI=1S/C24H33N3O/c1-26(2)24(20-7-4-3-5-8-20)13-11-22(12-14-24)15-16-27(19-22)21(28)17-23(18-25)9-6-10-23/h3-5,7-8H,6,9-17,19H2,1-2H3 | PDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| 1 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Dart Neuroscience LLC
Curated by ChEMBL
| Assay Description Displacement of [3H]-naloxone human mu-opioid receptor expressed in CHO-K1 cell membranes measured after 90 mins by beta-counter method |
ACS Med Chem Lett 7: 822-3 (2016)
Article DOI: 10.1021/acsmedchemlett.6b00277 BindingDB Entry DOI: 10.7270/Q23B63N1 |
More data for this Ligand-Target Pair | |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50200982
(CHEMBL3911977)Show SMILES CC(C)OCc1cccc(CNC(=O)c2nc(N)nc3c(F)cccc23)n1 Show InChI InChI=1S/C19H20FN5O2/c1-11(2)27-10-13-6-3-5-12(23-13)9-22-18(26)17-14-7-4-8-15(20)16(14)24-19(21)25-17/h3-8,11H,9-10H2,1-2H3,(H,22,26)(H2,21,24,25) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 1 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Dart Neuroscience LLC
Curated by ChEMBL
| Assay Description Displacement of [3H]5-amino-7-[2- phenethyl]-2-(furan-2-yl)-7H-pyrazolo[4,3-e][l,2,4]triazolo[l,5-c]pyrimidine from human adenosine A2A receptor expr... |
ACS Med Chem Lett 7: 1014-1015 (2016)
Article DOI: 10.1021/acsmedchemlett.6b00407 BindingDB Entry DOI: 10.7270/Q2H9976C |
More data for this Ligand-Target Pair | |
Mu-type opioid receptor
(Homo sapiens (Human)) | BDBM50535168
(CHEMBL4454146)Show SMILES CN(C)C1(CCC2(CCN(CC3CCCC3)C2)CC1)c1cccs1 |(27.46,-15.05,;25.97,-14.66,;25.55,-13.17,;24.88,-15.76,;24.1,-17.09,;22.57,-17.08,;21.81,-15.75,;20.78,-14.58,;19.35,-15.2,;19.5,-16.75,;18.34,-17.77,;16.87,-17.28,;16.41,-15.82,;14.86,-15.8,;14.37,-17.27,;15.61,-18.19,;21.01,-17.09,;22.57,-14.42,;24.11,-14.43,;25.97,-16.85,;27.48,-16.61,;28.18,-17.98,;27.1,-19.07,;25.73,-18.37,)| Show InChI InChI=1S/C21H34N2S/c1-22(2)21(19-8-5-15-24-19)11-9-20(10-12-21)13-14-23(17-20)16-18-6-3-4-7-18/h5,8,15,18H,3-4,6-7,9-14,16-17H2,1-2H3 | PDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| 1.10 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Dart Neuroscience LLC
Curated by ChEMBL
| Assay Description Displacement of [3H]-naloxone human mu-opioid receptor expressed in CHO-K1 cell membranes measured after 90 mins by beta-counter method |
ACS Med Chem Lett 7: 822-3 (2016)
Article DOI: 10.1021/acsmedchemlett.6b00277 BindingDB Entry DOI: 10.7270/Q23B63N1 |
More data for this Ligand-Target Pair | |
Mu-type opioid receptor
(Homo sapiens (Human)) | BDBM50535171
(CHEMBL4536065)Show SMILES CN(C)C1(CCC2(CN(CCC3(CCC3)C#N)C(=O)C2)CC1)c1ccccc1 |(43.54,-13.69,;42.05,-13.3,;41.64,-11.82,;40.96,-14.4,;40.19,-15.72,;38.67,-15.72,;37.9,-14.39,;37.11,-15.73,;35.6,-15.39,;34.45,-16.41,;32.99,-15.92,;31.83,-16.94,;31.05,-18.27,;32.38,-19.05,;33.16,-17.72,;30.37,-16.45,;28.92,-15.95,;35.45,-13.84,;34.12,-13.05,;36.88,-13.23,;38.67,-13.06,;40.2,-13.07,;42.05,-15.49,;41.65,-16.97,;42.73,-18.05,;44.21,-17.65,;44.61,-16.16,;43.52,-15.09,)| Show InChI InChI=1S/C24H33N3O/c1-26(2)24(20-7-4-3-5-8-20)13-11-23(12-14-24)17-21(28)27(19-23)16-15-22(18-25)9-6-10-22/h3-5,7-8H,6,9-17,19H2,1-2H3 | PDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| 1.20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Dart Neuroscience LLC
Curated by ChEMBL
| Assay Description Displacement of [3H]-naloxone human mu-opioid receptor expressed in CHO-K1 cell membranes measured after 90 mins by beta-counter method |
ACS Med Chem Lett 7: 822-3 (2016)
Article DOI: 10.1021/acsmedchemlett.6b00277 BindingDB Entry DOI: 10.7270/Q23B63N1 |
More data for this Ligand-Target Pair | |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50202997
(4-{4-[2-(5-amino-2-furan-2-yl-pyrazolo[4,3-e][1,2,...)Show SMILES Nc1nc2n(CCN3CCN(CC3)c3ccc(O)cc3)ncc2c2nc(nn12)-c1ccco1 Show InChI InChI=1S/C22H23N9O2/c23-22-26-20-17(21-25-19(27-31(21)22)18-2-1-13-33-18)14-24-30(20)12-9-28-7-10-29(11-8-28)15-3-5-16(32)6-4-15/h1-6,13-14,32H,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
Similars
| Article PubMed
| 1.30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Dart Neuroscience LLC
Curated by ChEMBL
| Assay Description Binding affinity to human adenosine A2a receptor by competition binding assay |
ACS Med Chem Lett 4: 5-6 (2013)
Article DOI: 10.1021/ml300397j BindingDB Entry DOI: 10.7270/Q2HH6MC3 |
More data for this Ligand-Target Pair | |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50426503
(CHEMBL2323587)Show SMILES Nc1nc2n(CCN3CCN(CC3)c3ccc(OCC(O)=O)cc3)ncc2c2nc(nn12)-c1ccco1 Show InChI InChI=1S/C24H25N9O4/c25-24-28-22-18(23-27-21(29-33(23)24)19-2-1-13-36-19)14-26-32(22)12-9-30-7-10-31(11-8-30)16-3-5-17(6-4-16)37-15-20(34)35/h1-6,13-14H,7-12,15H2,(H2,25,28)(H,34,35) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 1.40 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Dart Neuroscience LLC
Curated by ChEMBL
| Assay Description Binding affinity to human adenosine A2a receptor by competition binding assay |
ACS Med Chem Lett 4: 5-6 (2013)
Article DOI: 10.1021/ml300397j BindingDB Entry DOI: 10.7270/Q2HH6MC3 |
More data for this Ligand-Target Pair | |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50201016
(CHEMBL3901883 | US10138212, Example 27)Show InChI InChI=1S/C16H14FN5O2/c1-24-11-6-3-5-10-13(11)21-16(18)22-14(10)15(23)19-8-9-4-2-7-12(17)20-9/h2-7H,8H2,1H3,(H,19,23)(H2,18,21,22) | 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 |
Dart Neuroscience LLC
Curated by ChEMBL
| Assay Description Displacement of [3H]5-amino-7-[2- phenethyl]-2-(furan-2-yl)-7H-pyrazolo[4,3-e][l,2,4]triazolo[l,5-c]pyrimidine from human adenosine A2A receptor expr... |
ACS Med Chem Lett 7: 1014-1015 (2016)
Article DOI: 10.1021/acsmedchemlett.6b00407 BindingDB Entry DOI: 10.7270/Q2H9976C |
More data for this Ligand-Target Pair | |
5-hydroxytryptamine receptor 6
(Homo sapiens (Human)) | BDBM50361051
(CHEMBL1935590)Show InChI InChI=1S/C17H14FNO3S/c18-11-2-1-3-12(8-11)23(20,21)13-4-5-14-15-6-7-19-10-17(15)22-16(14)9-13/h1-5,8-9,19H,6-7,10H2 | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 1.60 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Cephalon, Inc.
Curated by ChEMBL
| Assay Description Displacement of [3H]LSD from full length human 5HT6 receptor |
Bioorg Med Chem Lett 22: 120-3 (2011)
Article DOI: 10.1016/j.bmcl.2011.11.050 BindingDB Entry DOI: 10.7270/Q24Q7VFX |
More data for this Ligand-Target Pair | |
Nociceptin receptor
(Homo sapiens (Human)) | BDBM50535171
(CHEMBL4536065)Show SMILES CN(C)C1(CCC2(CN(CCC3(CCC3)C#N)C(=O)C2)CC1)c1ccccc1 |(43.54,-13.69,;42.05,-13.3,;41.64,-11.82,;40.96,-14.4,;40.19,-15.72,;38.67,-15.72,;37.9,-14.39,;37.11,-15.73,;35.6,-15.39,;34.45,-16.41,;32.99,-15.92,;31.83,-16.94,;31.05,-18.27,;32.38,-19.05,;33.16,-17.72,;30.37,-16.45,;28.92,-15.95,;35.45,-13.84,;34.12,-13.05,;36.88,-13.23,;38.67,-13.06,;40.2,-13.07,;42.05,-15.49,;41.65,-16.97,;42.73,-18.05,;44.21,-17.65,;44.61,-16.16,;43.52,-15.09,)| Show InChI InChI=1S/C24H33N3O/c1-26(2)24(20-7-4-3-5-8-20)13-11-23(12-14-24)17-21(28)27(19-23)16-15-22(18-25)9-6-10-22/h3-5,7-8H,6,9-17,19H2,1-2H3 | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| 1.60 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Dart Neuroscience LLC
Curated by ChEMBL
| Assay Description Displacement of [3H]-nociceptin/orphanin FQ from recombinant ORL1 receptor (unknown origin) expressed in CHO cell membranes measured after 1 hr by sc... |
ACS Med Chem Lett 7: 822-3 (2016)
Article DOI: 10.1021/acsmedchemlett.6b00277 BindingDB Entry DOI: 10.7270/Q23B63N1 |
More data for this Ligand-Target Pair | |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50200985
(CHEMBL3965187 | US10138212, Example 107)Show SMILES [2H]C([2H])(NC(=O)c1nc(N)nc2c(OC)cccc12)c1cccc(n1)C([2H])([2H])c1cncc(OCCOC)c1 Show InChI InChI=1S/C25H26N6O4/c1-33-9-10-35-19-12-16(13-27-15-19)11-17-5-3-6-18(29-17)14-28-24(32)23-20-7-4-8-21(34-2)22(20)30-25(26)31-23/h3-8,12-13,15H,9-11,14H2,1-2H3,(H,28,32)(H2,26,30,31) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
| Article PubMed
| 2 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Dart Neuroscience LLC
Curated by ChEMBL
| Assay Description Displacement of [3H]5-amino-7-[2- phenethyl]-2-(furan-2-yl)-7H-pyrazolo[4,3-e][l,2,4]triazolo[l,5-c]pyrimidine from human adenosine A2A receptor expr... |
ACS Med Chem Lett 7: 1014-1015 (2016)
Article DOI: 10.1021/acsmedchemlett.6b00407 BindingDB Entry DOI: 10.7270/Q2H9976C |
More data for this Ligand-Target Pair | |
5-hydroxytryptamine receptor 6
(Homo sapiens (Human)) | BDBM50361055
(CHEMBL1935599)Show SMILES Fc1cccc(c1)S(=O)(=O)c1ccc2c3CCNC4(CCOCC4)c3oc2c1 Show InChI InChI=1S/C21H20FNO4S/c22-14-2-1-3-15(12-14)28(24,25)16-4-5-17-18-6-9-23-21(7-10-26-11-8-21)20(18)27-19(17)13-16/h1-5,12-13,23H,6-11H2 | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 2.10 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Cephalon, Inc.
Curated by ChEMBL
| Assay Description Displacement of [3H]LSD from full length human 5HT6 receptor |
Bioorg Med Chem Lett 22: 120-3 (2011)
Article DOI: 10.1016/j.bmcl.2011.11.050 BindingDB Entry DOI: 10.7270/Q24Q7VFX |
More data for this Ligand-Target Pair | |
Nociceptin receptor
(Homo sapiens (Human)) | BDBM50535160
(CHEMBL4517646)Show SMILES CN(C)C1(CCC2(CCN(CCC3(CCC3)C#N)C2)CC1)c1ccccc1 |(43.54,-13.69,;42.05,-13.3,;41.64,-11.82,;40.96,-14.4,;40.19,-15.72,;38.67,-15.72,;37.9,-14.39,;36.88,-13.23,;35.45,-13.85,;35.6,-15.39,;34.45,-16.41,;32.99,-15.92,;31.83,-16.94,;31.05,-18.28,;32.38,-19.05,;33.16,-17.72,;30.37,-16.45,;28.92,-15.95,;37.11,-15.73,;38.67,-13.06,;40.2,-13.07,;42.05,-15.49,;41.65,-16.97,;42.73,-18.05,;44.21,-17.65,;44.61,-16.16,;43.52,-15.09,)| Show InChI InChI=1S/C24H35N3/c1-26(2)24(21-7-4-3-5-8-21)13-11-23(12-14-24)16-18-27(20-23)17-15-22(19-25)9-6-10-22/h3-5,7-8H,6,9-18,20H2,1-2H3 | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| 2.30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Dart Neuroscience LLC
Curated by ChEMBL
| Assay Description Displacement of [3H]-nociceptin/orphanin FQ from recombinant ORL1 receptor (unknown origin) expressed in CHO cell membranes measured after 1 hr by sc... |
ACS Med Chem Lett 7: 822-3 (2016)
Article DOI: 10.1021/acsmedchemlett.6b00277 BindingDB Entry DOI: 10.7270/Q23B63N1 |
More data for this Ligand-Target Pair | |
5-hydroxytryptamine receptor 6
(Homo sapiens (Human)) | BDBM50361052
(CHEMBL1935589 | CHEMBL1949758)Show InChI InChI=1S/C17H15NO3S/c19-22(20,12-4-2-1-3-5-12)13-6-7-14-15-8-9-18-11-17(15)21-16(14)10-13/h1-7,10,18H,8-9,11H2 | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 2.70 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Cephalon, Inc.
Curated by ChEMBL
| Assay Description Displacement of [3H]LSD from full length human 5HT6 receptor |
Bioorg Med Chem Lett 22: 120-3 (2011)
Article DOI: 10.1016/j.bmcl.2011.11.050 BindingDB Entry DOI: 10.7270/Q24Q7VFX |
More data for this Ligand-Target Pair | |
Mu-type opioid receptor
(Homo sapiens (Human)) | BDBM50535167
(CHEMBL4476510)Show SMILES CCCCN1CCC2(C1)CCC(CC2)(N(C)C)c1cccs1 |(13.6,-7.38,;15.07,-7.88,;16.23,-6.85,;17.69,-7.34,;18.85,-6.32,;18.7,-4.77,;20.13,-4.15,;21.16,-5.32,;20.37,-6.66,;21.93,-6.65,;23.46,-6.66,;24.24,-5.33,;23.47,-4,;21.93,-3.99,;25.33,-4.22,;26.82,-4.61,;24.91,-2.73,;25.33,-6.42,;26.85,-6.18,;27.55,-7.55,;26.46,-8.64,;25.09,-7.94,)| Show InChI InChI=1S/C19H32N2S/c1-4-5-13-21-14-12-18(16-21)8-10-19(11-9-18,20(2)3)17-7-6-15-22-17/h6-7,15H,4-5,8-14,16H2,1-3H3 | PDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| 2.80 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Dart Neuroscience LLC
Curated by ChEMBL
| Assay Description Displacement of [3H]-naloxone human mu-opioid receptor expressed in CHO-K1 cell membranes measured after 90 mins by beta-counter method |
ACS Med Chem Lett 7: 822-3 (2016)
Article DOI: 10.1021/acsmedchemlett.6b00277 BindingDB Entry DOI: 10.7270/Q23B63N1 |
More data for this Ligand-Target Pair | |
5-hydroxytryptamine receptor 6
(Homo sapiens (Human)) | BDBM50361058
(CHEMBL1935594)Show SMILES CC1(C)NCCc2c1oc1cc(ccc21)S(=O)(=O)c1cccc(F)c1 Show InChI InChI=1S/C19H18FNO3S/c1-19(2)18-16(8-9-21-19)15-7-6-14(11-17(15)24-18)25(22,23)13-5-3-4-12(20)10-13/h3-7,10-11,21H,8-9H2,1-2H3 | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 2.90 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Cephalon, Inc.
Curated by ChEMBL
| Assay Description Displacement of [3H]LSD from full length human 5HT6 receptor |
Bioorg Med Chem Lett 22: 120-3 (2011)
Article DOI: 10.1016/j.bmcl.2011.11.050 BindingDB Entry DOI: 10.7270/Q24Q7VFX |
More data for this Ligand-Target Pair | |
Nociceptin receptor
(Homo sapiens (Human)) | BDBM50535167
(CHEMBL4476510)Show SMILES CCCCN1CCC2(C1)CCC(CC2)(N(C)C)c1cccs1 |(13.6,-7.38,;15.07,-7.88,;16.23,-6.85,;17.69,-7.34,;18.85,-6.32,;18.7,-4.77,;20.13,-4.15,;21.16,-5.32,;20.37,-6.66,;21.93,-6.65,;23.46,-6.66,;24.24,-5.33,;23.47,-4,;21.93,-3.99,;25.33,-4.22,;26.82,-4.61,;24.91,-2.73,;25.33,-6.42,;26.85,-6.18,;27.55,-7.55,;26.46,-8.64,;25.09,-7.94,)| Show InChI InChI=1S/C19H32N2S/c1-4-5-13-21-14-12-18(16-21)8-10-19(11-9-18,20(2)3)17-7-6-15-22-17/h6-7,15H,4-5,8-14,16H2,1-3H3 | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| 2.90 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Dart Neuroscience LLC
Curated by ChEMBL
| Assay Description Displacement of [3H]-nociceptin/orphanin FQ from recombinant ORL1 receptor (unknown origin) expressed in CHO cell membranes measured after 1 hr by sc... |
ACS Med Chem Lett 7: 822-3 (2016)
Article DOI: 10.1021/acsmedchemlett.6b00277 BindingDB Entry DOI: 10.7270/Q23B63N1 |
More data for this Ligand-Target Pair | |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50200987
(CHEMBL3920917 | US10138212, Example 23)Show InChI InChI=1S/C17H17N5O3/c1-24-12-7-4-8-19-11(12)9-20-16(23)15-10-5-3-6-13(25-2)14(10)21-17(18)22-15/h3-8H,9H2,1-2H3,(H,20,23)(H2,18,21,22) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
| Article PubMed
| 3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Dart Neuroscience LLC
Curated by ChEMBL
| Assay Description Displacement of [3H]5-amino-7-[2- phenethyl]-2-(furan-2-yl)-7H-pyrazolo[4,3-e][l,2,4]triazolo[l,5-c]pyrimidine from human adenosine A2A receptor expr... |
ACS Med Chem Lett 7: 1014-1015 (2016)
Article DOI: 10.1021/acsmedchemlett.6b00407 BindingDB Entry DOI: 10.7270/Q2H9976C |
More data for this Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-7
(Rattus norvegicus (Rat)) | BDBM50493775
(CHEMBL2441604)Show SMILES [H][C@]12CC[C@]([H])(C1)C(Cc1ccc(N)cc1)C(=N2)c1cccnc1 |r,c:18| Show InChI InChI=1S/C19H21N3/c20-16-6-3-13(4-7-16)10-18-14-5-8-17(11-14)22-19(18)15-2-1-9-21-12-15/h1-4,6-7,9,12,14,17-18H,5,8,10-11,20H2/t14-,17+,18?/m1/s1 | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| 3.40 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Dart Neuroscience LLC
Curated by ChEMBL
| Assay Description Displacement of [125I]-alpha-bungarotoxin from Sprague-Dawley rat brain alpha7 nAChR after 3 hrs by liquid scintillation counting analysis |
ACS Med Chem Lett 4: 902-3 (2013)
Article DOI: 10.1021/ml400278r BindingDB Entry DOI: 10.7270/Q27D2Z25 |
More data for this Ligand-Target Pair | |