Found 285 hits of Enzyme Inhibition Constant Data 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 |
|---|
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM138415
(US8877778, 19)Show SMILES Cc1cc(CC(=O)N[C@H]2CC[C@H](CCN3CCC(CC3)c3cccc4OCCc34)CC2)on1 |r,wU:8.7,wD:11.11,(11.02,-3.39,;9.69,-2.62,;9.69,-1.08,;8.23,-.61,;7.46,.73,;5.92,.73,;5.15,-.61,;5.15,2.06,;3.61,2.06,;2.84,.73,;1.3,.73,;.53,2.06,;-1.01,2.06,;-1.78,.73,;-3.32,.73,;-4.09,-.61,;-5.63,-.61,;-6.4,.73,;-5.63,2.06,;-4.09,2.06,;-7.94,.73,;-8.71,2.06,;-10.25,2.06,;-11.02,.73,;-10.25,-.61,;-10.73,-2.07,;-9.48,-2.98,;-8.24,-2.07,;-8.71,-.61,;1.3,3.39,;2.84,3.39,;7.32,-1.85,;8.23,-3.1,)| Show InChI InChI=1S/C27H37N3O3/c1-19-17-23(33-29-19)18-27(31)28-22-7-5-20(6-8-22)9-13-30-14-10-21(11-15-30)24-3-2-4-26-25(24)12-16-32-26/h2-4,17,20-22H,5-16,18H2,1H3,(H,28,31)/t20-,22- | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet 
| PC cid
PC sid
UniChem
| US Patent
| 2 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
US Patent
| Assay Description
Aliquots of membrane preparations were thawed at RT, resupended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KCl... |
US Patent US8877778 (2014)
BindingDB Entry DOI: 10.7270/Q24J0CTP |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM138405
(US8877778, 9)Show SMILES CCC(=O)N[C@H]1CC[C@H](CCN2CCC(CC2)c2cccc3occc23)CC1 |r,wU:5.4,wD:8.8,(9.63,1.85,;8.85,.52,;7.31,.52,;6.54,-.82,;6.54,1.85,;5,1.85,;4.23,.52,;2.69,.52,;1.93,1.85,;.38,1.85,;-.38,.52,;-1.93,.52,;-2.69,-.82,;-4.23,-.82,;-5,.52,;-4.23,1.85,;-2.69,1.85,;-6.54,.52,;-7.31,1.85,;-8.85,1.85,;-9.63,.52,;-8.85,-.82,;-9.33,-2.28,;-8.08,-3.19,;-6.84,-2.28,;-7.31,-.82,;2.69,3.19,;4.23,3.19,)| Show InChI InChI=1S/C24H34N2O2/c1-2-24(27)25-20-8-6-18(7-9-20)10-14-26-15-11-19(12-16-26)21-4-3-5-23-22(21)13-17-28-23/h3-5,13,17-20H,2,6-12,14-16H2,1H3,(H,25,27)/t18-,20- | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| US Patent
| 2.20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
US Patent
| Assay Description
Aliquots of membrane preparations were thawed at RT, resupended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KCl... |
US Patent US8877778 (2014)
BindingDB Entry DOI: 10.7270/Q24J0CTP |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 2A
(Homo sapiens (Human)) | BDBM138399
(US8877778, 3)Show SMILES O=C(N[C@H]1CC[C@H](CCN2CCC(CC2)c2cccc3occc23)CC1)C1CCOCC1 |r,wU:3.2,wD:6.6,(5.39,-.82,;6.16,.52,;5.39,1.85,;3.85,1.85,;3.08,.52,;1.54,.52,;.77,1.85,;-.77,1.85,;-1.54,.52,;-3.08,.52,;-3.85,-.82,;-5.39,-.82,;-6.16,.52,;-5.39,1.85,;-3.85,1.85,;-7.7,.52,;-8.47,1.85,;-10.01,1.85,;-10.78,.52,;-10.01,-.82,;-10.49,-2.28,;-9.24,-3.19,;-7.99,-2.28,;-8.47,-.82,;1.54,3.19,;3.08,3.19,;7.7,.52,;8.47,-.82,;10.01,-.82,;10.78,.52,;10.01,1.85,;8.47,1.85,)| Show InChI InChI=1S/C27H38N2O3/c30-27(22-11-17-31-18-12-22)28-23-6-4-20(5-7-23)8-14-29-15-9-21(10-16-29)24-2-1-3-26-25(24)13-19-32-26/h1-3,13,19-23H,4-12,14-18H2,(H,28,30)/t20-,23- | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| US Patent
| 2.20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
US Patent
| Assay Description
Aliquots of membrane preparations were thawed at RT, resupended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KCl... |
US Patent US8877778 (2014)
BindingDB Entry DOI: 10.7270/Q24J0CTP |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM138407
(US8877778, 11)Show SMILES CS(=O)(=O)CC(=O)N[C@H]1CC[C@H](CCN2CCC(CC2)c2cccc3occc23)CC1 |r,wU:8.7,wD:11.11,(9.73,-2.15,;8.96,-.82,;10.29,-.05,;7.62,-1.59,;8.19,.52,;6.65,.52,;5.88,-.82,;5.88,1.85,;4.34,1.85,;3.57,.52,;2.03,.52,;1.26,1.85,;-.28,1.85,;-1.05,.52,;-2.59,.52,;-3.36,-.82,;-4.9,-.82,;-5.67,.52,;-4.9,1.85,;-3.36,1.85,;-7.21,.52,;-7.98,1.85,;-9.52,1.85,;-10.29,.52,;-9.52,-.82,;-10,-2.28,;-8.75,-3.19,;-7.51,-2.28,;-7.98,-.82,;2.03,3.19,;3.57,3.19,)| Show InChI InChI=1S/C24H34N2O4S/c1-31(28,29)17-24(27)25-20-7-5-18(6-8-20)9-13-26-14-10-19(11-15-26)21-3-2-4-23-22(21)12-16-30-23/h2-4,12,16,18-20H,5-11,13-15,17H2,1H3,(H,25,27)/t18-,20- | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| US Patent
| 2.30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
US Patent
| Assay Description
Aliquots of membrane preparations were thawed at RT, resupended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KCl... |
US Patent US8877778 (2014)
BindingDB Entry DOI: 10.7270/Q24J0CTP |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM138426
(US8877778, 30)Show SMILES O=C(CC1CC1)N[C@H]1CC[C@H](CCN2CCC(CC2)c2cccc3OCCc23)CC1 |r,wU:7.7,wD:10.11,(5.88,-.82,;6.65,.52,;8.19,.52,;8.96,-.82,;8.96,-2.36,;10.29,-1.59,;5.88,1.85,;4.34,1.85,;3.57,.52,;2.03,.52,;1.26,1.85,;-.28,1.85,;-1.05,.52,;-2.59,.52,;-3.36,-.82,;-4.9,-.82,;-5.67,.52,;-4.9,1.85,;-3.36,1.85,;-7.21,.52,;-7.98,1.85,;-9.52,1.85,;-10.29,.52,;-9.52,-.82,;-10,-2.28,;-8.75,-3.19,;-7.51,-2.28,;-7.98,-.82,;2.03,3.19,;3.57,3.19,)| Show InChI InChI=1S/C26H38N2O2/c29-26(18-20-4-5-20)27-22-8-6-19(7-9-22)10-14-28-15-11-21(12-16-28)23-2-1-3-25-24(23)13-17-30-25/h1-3,19-22H,4-18H2,(H,27,29)/t19-,22- | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| US Patent
| 2.90 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
US Patent
| Assay Description
Aliquots of membrane preparations were thawed at RT, resupended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KCl... |
US Patent US8877778 (2014)
BindingDB Entry DOI: 10.7270/Q24J0CTP |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM138397
(US8877778, 1)Show SMILES CC(=O)N[C@H]1CC[C@H](CCN2CCC(CC2)c2cccc3occc23)CC1 |r,wU:4.3,wD:7.7,(9.24,.52,;7.7,.52,;6.93,-.82,;6.93,1.85,;5.39,1.85,;4.62,.52,;3.08,.52,;2.31,1.85,;.77,1.85,;,.52,;-1.54,.52,;-2.31,-.82,;-3.85,-.82,;-4.62,.52,;-3.85,1.85,;-2.31,1.85,;-6.16,.52,;-6.93,1.85,;-8.47,1.85,;-9.24,.52,;-8.47,-.82,;-8.95,-2.28,;-7.7,-3.19,;-6.45,-2.28,;-6.93,-.82,;3.08,3.19,;4.62,3.19,)| Show InChI InChI=1S/C23H32N2O2/c1-17(26)24-20-7-5-18(6-8-20)9-13-25-14-10-19(11-15-25)21-3-2-4-23-22(21)12-16-27-23/h2-4,12,16,18-20H,5-11,13-15H2,1H3,(H,24,26)/t18-,20- | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| US Patent
| 2.90 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
US Patent
| Assay Description
Aliquots of membrane preparations were thawed at RT, resupended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KCl... |
US Patent US8877778 (2014)
BindingDB Entry DOI: 10.7270/Q24J0CTP |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM138398
(US8877778, 2)Show SMILES COCCC(=O)N[C@H]1CC[C@H](CCN2CCC(CC2)c2cccc3occc23)CC1 |r,wU:7.6,wD:10.10,(10.78,-2.15,;10.01,-.82,;8.47,-.82,;7.7,.52,;6.16,.52,;5.39,-.82,;5.39,1.85,;3.85,1.85,;3.08,.52,;1.54,.52,;.77,1.85,;-.77,1.85,;-1.54,.52,;-3.08,.52,;-3.85,-.82,;-5.39,-.82,;-6.16,.52,;-5.39,1.85,;-3.85,1.85,;-7.7,.52,;-8.47,1.85,;-10.01,1.85,;-10.78,.52,;-10.01,-.82,;-10.49,-2.28,;-9.24,-3.19,;-7.99,-2.28,;-8.47,-.82,;1.54,3.19,;3.08,3.19,)| Show InChI InChI=1S/C25H36N2O3/c1-29-17-13-25(28)26-21-7-5-19(6-8-21)9-14-27-15-10-20(11-16-27)22-3-2-4-24-23(22)12-18-30-24/h2-4,12,18-21H,5-11,13-17H2,1H3,(H,26,28)/t19-,21- | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| US Patent
| 3.10 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
US Patent
| Assay Description
Aliquots of membrane preparations were thawed at RT, resupended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KCl... |
US Patent US8877778 (2014)
BindingDB Entry DOI: 10.7270/Q24J0CTP |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM138489
(US8877778, 93)Show SMILES O=C(Cc1noc2ccccc12)N[C@H]1CC[C@H](CCN2CCC(CC2)c2cccc3OCCc23)CC1 |r,wU:13.14,wD:16.18,(4.27,-.82,;5.04,.52,;6.58,.52,;7.35,-.82,;6.87,-2.28,;8.12,-3.19,;9.36,-2.28,;10.87,-2.6,;11.9,-1.46,;11.43,.01,;9.92,.33,;8.89,-.82,;4.27,1.85,;2.73,1.85,;1.96,.52,;.42,.52,;-.35,1.85,;-1.89,1.85,;-2.66,.52,;-4.2,.52,;-4.97,-.82,;-6.51,-.82,;-7.28,.52,;-6.51,1.85,;-4.97,1.85,;-8.82,.52,;-9.59,1.85,;-11.13,1.85,;-11.9,.52,;-11.13,-.82,;-11.61,-2.28,;-10.36,-3.19,;-9.12,-2.28,;-9.59,-.82,;.42,3.19,;1.96,3.19,)| Show InChI InChI=1S/C30H37N3O3/c34-30(20-27-26-4-1-2-6-29(26)36-32-27)31-23-10-8-21(9-11-23)12-16-33-17-13-22(14-18-33)24-5-3-7-28-25(24)15-19-35-28/h1-7,21-23H,8-20H2,(H,31,34)/t21-,23- | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| 3.21 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
US Patent
| Assay Description
Aliquots of membrane preparations were thawed at RT, resupended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KCl... |
US Patent US8877778 (2014)
BindingDB Entry DOI: 10.7270/Q24J0CTP |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM138475
(US8877778, 79)Show SMILES O=C(N[C@H]1CC[C@H](CCN2CCC(CC2)c2cccc3OCCc23)CC1)c1ccc2OCOc2c1 |r,wU:3.2,wD:6.6,(4.56,-.82,;5.33,.52,;4.56,1.85,;3.02,1.85,;2.25,.52,;.71,.52,;-.06,1.85,;-1.6,1.85,;-2.37,.52,;-3.91,.52,;-4.68,-.82,;-6.22,-.82,;-6.99,.52,;-6.22,1.85,;-4.68,1.85,;-8.53,.52,;-9.3,1.85,;-10.84,1.85,;-11.61,.52,;-10.84,-.82,;-11.32,-2.28,;-10.07,-3.19,;-8.83,-2.28,;-9.3,-.82,;.71,3.19,;2.25,3.19,;6.87,.52,;7.64,-.82,;9.18,-.82,;9.95,.52,;11.45,.84,;11.61,2.37,;10.21,3,;9.18,1.85,;7.64,1.85,)| Show InChI InChI=1S/C29H36N2O4/c32-29(22-6-9-27-28(18-22)35-19-34-27)30-23-7-4-20(5-8-23)10-14-31-15-11-21(12-16-31)24-2-1-3-26-25(24)13-17-33-26/h1-3,6,9,18,20-21,23H,4-5,7-8,10-17,19H2,(H,30,32)/t20-,23- | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| US Patent
| 3.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
US Patent
| Assay Description
Aliquots of membrane preparations were thawed at RT, resupended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KCl... |
US Patent US8877778 (2014)
BindingDB Entry DOI: 10.7270/Q24J0CTP |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM138451
(US8877778, 55)Show SMILES O=C(CC#N)N[C@H]1CC[C@H](CCN2CCC(CC2)c2cccc3OCCc23)CC1 |r,wU:6.5,wD:9.9,(6.16,-.82,;6.93,.52,;8.47,.52,;9.24,-.82,;10.01,-2.15,;6.16,1.85,;4.62,1.85,;3.85,.52,;2.31,.52,;1.54,1.85,;,1.85,;-.77,.52,;-2.31,.52,;-3.08,-.82,;-4.62,-.82,;-5.39,.52,;-4.62,1.85,;-3.08,1.85,;-6.93,.52,;-7.7,1.85,;-9.24,1.85,;-10.01,.52,;-9.24,-.82,;-9.72,-2.28,;-8.47,-3.19,;-7.22,-2.28,;-7.7,-.82,;2.31,3.19,;3.85,3.19,)| Show InChI InChI=1S/C24H33N3O2/c25-13-8-24(28)26-20-6-4-18(5-7-20)9-14-27-15-10-19(11-16-27)21-2-1-3-23-22(21)12-17-29-23/h1-3,18-20H,4-12,14-17H2,(H,26,28)/t18-,20- | PDB
UniProtKB/SwissProt
antibodypedia
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AffyNet
| PC cid
PC sid
UniChem
Similars
| US Patent
| 3.60 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
US Patent
| Assay Description
Aliquots of membrane preparations were thawed at RT, resupended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KCl... |
US Patent US8877778 (2014)
BindingDB Entry DOI: 10.7270/Q24J0CTP |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM138490
(US8877778, 94)Show SMILES O=C(Cc1ccc2OCOc2c1)N[C@H]1CC[C@H](CCN2CCC(CC2)c2cccc3OCCc23)CC1 |r,wU:13.14,wD:16.18,(4.56,-.09,;5.33,1.24,;6.87,1.24,;7.64,-.09,;6.87,-1.43,;7.64,-2.76,;9.18,-2.76,;10.21,-3.91,;11.61,-3.28,;11.45,-1.75,;9.95,-1.43,;9.18,-.09,;4.56,2.57,;3.02,2.57,;2.25,1.24,;.71,1.24,;-.06,2.57,;-1.6,2.57,;-2.37,1.24,;-3.91,1.24,;-4.68,-.09,;-6.22,-.09,;-6.99,1.24,;-6.22,2.57,;-4.68,2.57,;-8.53,1.24,;-9.3,2.57,;-10.84,2.57,;-11.61,1.24,;-10.84,-.09,;-11.32,-1.56,;-10.07,-2.46,;-8.83,-1.56,;-9.3,-.09,;.71,3.91,;2.25,3.91,)| Show InChI InChI=1S/C30H38N2O4/c33-30(19-22-6-9-28-29(18-22)36-20-35-28)31-24-7-4-21(5-8-24)10-14-32-15-11-23(12-16-32)25-2-1-3-27-26(25)13-17-34-27/h1-3,6,9,18,21,23-24H,4-5,7-8,10-17,19-20H2,(H,31,33)/t21-,24- | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| US Patent
| 3.65 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
US Patent
| Assay Description
Aliquots of membrane preparations were thawed at RT, resupended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KCl... |
US Patent US8877778 (2014)
BindingDB Entry DOI: 10.7270/Q24J0CTP |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 2A
(Homo sapiens (Human)) | BDBM138408
(US8877778, 12)Show SMILES O=C(CC1COCCO1)N[C@H]1CC[C@H](CCN2CCC(CC2)c2cccc3occc23)CC1 |r,wU:10.10,wD:13.14,(5.39,-.67,;6.16,.67,;7.7,.67,;8.47,-.67,;10.01,-.67,;10.78,-2,;10.01,-3.33,;8.47,-3.33,;7.7,-2,;5.39,2,;3.85,2,;3.08,.67,;1.54,.67,;.77,2,;-.77,2,;-1.54,.67,;-3.08,.67,;-3.85,-.67,;-5.39,-.67,;-6.16,.67,;-5.39,2,;-3.85,2,;-7.7,.67,;-8.47,2,;-10.01,2,;-10.78,.67,;-10.01,-.67,;-10.49,-2.13,;-9.24,-3.04,;-7.99,-2.13,;-8.47,-.67,;1.54,3.33,;3.08,3.33,)| Show InChI InChI=1S/C27H38N2O4/c30-27(18-23-19-31-16-17-32-23)28-22-6-4-20(5-7-22)8-12-29-13-9-21(10-14-29)24-2-1-3-26-25(24)11-15-33-26/h1-3,11,15,20-23H,4-10,12-14,16-19H2,(H,28,30)/t20-,22-,23? | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| US Patent
| 4.10 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
US Patent
| Assay Description
Aliquots of membrane preparations were thawed at RT, resupended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KCl... |
US Patent US8877778 (2014)
BindingDB Entry DOI: 10.7270/Q24J0CTP |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM138446
(US8877778, 50)Show SMILES Fc1ccc(cc1)S(=O)(=O)N[C@H]1CC[C@H](CCN2CCC(CC2)c2cccc3OCCc23)CC1 |r,wU:11.11,wD:14.15,(10.01,-4,;9.24,-2.67,;10.01,-1.33,;9.24,,;7.7,,;6.93,-1.33,;7.7,-2.67,;6.93,1.33,;8.26,2.1,;5.6,.56,;6.16,2.67,;4.62,2.67,;3.85,1.33,;2.31,1.33,;1.54,2.67,;,2.67,;-.77,1.33,;-2.31,1.33,;-3.08,2.67,;-4.62,2.67,;-5.39,1.33,;-4.62,,;-3.08,,;-6.93,1.33,;-7.7,2.67,;-9.24,2.67,;-10.01,1.33,;-9.24,,;-9.72,-1.46,;-8.47,-2.37,;-7.22,-1.46,;-7.7,,;2.31,4,;3.85,4,)| Show InChI InChI=1S/C27H35FN2O3S/c28-22-6-10-24(11-7-22)34(31,32)29-23-8-4-20(5-9-23)12-16-30-17-13-21(14-18-30)25-2-1-3-27-26(25)15-19-33-27/h1-3,6-7,10-11,20-21,23,29H,4-5,8-9,12-19H2/t20-,23- | PDB
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| PC cid
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| US Patent
| 4.10 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
US Patent
| Assay Description
Aliquots of membrane preparations were thawed at RT, resupended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KCl... |
US Patent US8877778 (2014)
BindingDB Entry DOI: 10.7270/Q24J0CTP |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM138413
(US8877778, 17)Show SMILES O=C(N[C@H]1CC[C@H](CCN2CCC(CC2)c2cccc3OCCc23)CC1)c1ccccc1 |r,wU:3.2,wD:6.6,(5.39,-.82,;6.16,.52,;5.39,1.85,;3.85,1.85,;3.08,.52,;1.54,.52,;.77,1.85,;-.77,1.85,;-1.54,.52,;-3.08,.52,;-3.85,-.82,;-5.39,-.82,;-6.16,.52,;-5.39,1.85,;-3.85,1.85,;-7.7,.52,;-8.47,1.85,;-10.01,1.85,;-10.78,.52,;-10.01,-.82,;-10.49,-2.28,;-9.24,-3.19,;-7.99,-2.28,;-8.47,-.82,;1.54,3.19,;3.08,3.19,;7.7,.52,;8.47,-.82,;10.01,-.82,;10.78,.52,;10.01,1.85,;8.47,1.85,)| Show InChI InChI=1S/C28H36N2O2/c31-28(23-5-2-1-3-6-23)29-24-11-9-21(10-12-24)13-17-30-18-14-22(15-19-30)25-7-4-8-27-26(25)16-20-32-27/h1-8,21-22,24H,9-20H2,(H,29,31)/t21-,24- | PDB
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| PC cid
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| US Patent
| 4.20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
US Patent
| Assay Description
Aliquots of membrane preparations were thawed at RT, resupended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KCl... |
US Patent US8877778 (2014)
BindingDB Entry DOI: 10.7270/Q24J0CTP |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 2A
(Homo sapiens (Human)) | BDBM138406
(US8877778, 10)Show SMILES COCC(=O)N[C@H]1CC[C@H](CCN2CCC(CC2)c2cccc3occc23)CC1 |r,wU:6.5,wD:9.9,(10.4,-.82,;8.86,-.82,;8.09,.52,;6.55,.52,;5.78,-.82,;5.78,1.85,;4.24,1.85,;3.47,.52,;1.93,.52,;1.16,1.85,;-.38,1.85,;-1.15,.52,;-2.69,.52,;-3.46,-.82,;-5.01,-.82,;-5.78,.52,;-5.01,1.85,;-3.46,1.85,;-7.32,.52,;-8.09,1.85,;-9.63,1.85,;-10.4,.52,;-9.63,-.82,;-10.1,-2.28,;-8.86,-3.19,;-7.61,-2.28,;-8.09,-.82,;1.93,3.19,;3.47,3.19,)| Show InChI InChI=1S/C24H34N2O3/c1-28-17-24(27)25-20-7-5-18(6-8-20)9-13-26-14-10-19(11-15-26)21-3-2-4-23-22(21)12-16-29-23/h2-4,12,16,18-20H,5-11,13-15,17H2,1H3,(H,25,27)/t18-,20- | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
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| PC cid
PC sid
UniChem
Similars
| US Patent
| 4.20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
US Patent
| Assay Description
Aliquots of membrane preparations were thawed at RT, resupended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KCl... |
US Patent US8877778 (2014)
BindingDB Entry DOI: 10.7270/Q24J0CTP |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM138476
(US8877778, 80)Show SMILES O=C(CC1COC1)N[C@H]1CC[C@H](CCN2CCC(CC2)c2cccc3OCCc23)CC1 |r,wU:8.8,wD:11.12,(5.8,-.82,;6.57,.52,;8.11,.52,;8.88,-.82,;8.48,-2.3,;9.97,-2.7,;10.37,-1.21,;5.8,1.85,;4.26,1.85,;3.49,.52,;1.95,.52,;1.18,1.85,;-.36,1.85,;-1.13,.52,;-2.67,.52,;-3.44,-.82,;-4.98,-.82,;-5.75,.52,;-4.98,1.85,;-3.44,1.85,;-7.29,.52,;-8.06,1.85,;-9.6,1.85,;-10.37,.52,;-9.6,-.82,;-10.07,-2.28,;-8.83,-3.19,;-7.58,-2.28,;-8.06,-.82,;1.95,3.19,;3.49,3.19,)| Show InChI InChI=1S/C26H38N2O3/c29-26(16-20-17-30-18-20)27-22-6-4-19(5-7-22)8-12-28-13-9-21(10-14-28)23-2-1-3-25-24(23)11-15-31-25/h1-3,19-22H,4-18H2,(H,27,29)/t19-,22- | PDB
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| PC cid
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Similars
| US Patent
| 4.27 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
US Patent
| Assay Description
Aliquots of membrane preparations were thawed at RT, resupended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KCl... |
US Patent US8877778 (2014)
BindingDB Entry DOI: 10.7270/Q24J0CTP |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM138474
(US8877778, 78)Show SMILES O=C(NC1CC[C@H](CCN2CCC(CC2)c2cccc3OCCc23)CC1)c1ccc2ncccc2c1 |r,wD:6.6,(4.24,-.82,;5.01,.52,;4.24,1.85,;2.69,1.85,;1.93,.52,;.39,.52,;-.39,1.85,;-1.93,1.85,;-2.69,.52,;-4.24,.52,;-5.01,-.82,;-6.55,-.82,;-7.32,.52,;-6.55,1.85,;-5.01,1.85,;-8.86,.52,;-9.63,1.85,;-11.17,1.85,;-11.94,.52,;-11.17,-.82,;-11.64,-2.28,;-10.4,-3.19,;-9.15,-2.28,;-9.63,-.82,;.39,3.19,;1.93,3.19,;6.55,.52,;7.32,1.85,;8.86,1.85,;9.63,.52,;11.17,.52,;11.94,-.82,;11.17,-2.15,;9.63,-2.15,;8.86,-.82,;7.32,-.82,)| Show InChI InChI=1S/C31H37N3O2/c35-31(25-8-11-29-24(21-25)3-2-16-32-29)33-26-9-6-22(7-10-26)12-17-34-18-13-23(14-19-34)27-4-1-5-30-28(27)15-20-36-30/h1-5,8,11,16,21-23,26H,6-7,9-10,12-15,17-20H2,(H,33,35)/t22-,26? | PDB
UniProtKB/SwissProt
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| PC cid
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UniChem
Similars
| US Patent
| 4.35 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
US Patent
| Assay Description
Aliquots of membrane preparations were thawed at RT, resupended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KCl... |
US Patent US8877778 (2014)
BindingDB Entry DOI: 10.7270/Q24J0CTP |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM138414
(US8877778, 18)Show SMILES FC(F)(F)CC(=O)N[C@H]1CC[C@H](CCN2CCC(CC2)c2cccc3OCCc23)CC1 |r,wU:8.7,wD:11.11,(9.73,-2.15,;8.96,-.82,;10.29,-.05,;7.62,-1.59,;8.19,.52,;6.65,.52,;5.88,-.82,;5.88,1.85,;4.34,1.85,;3.57,.52,;2.03,.52,;1.26,1.85,;-.28,1.85,;-1.05,.52,;-2.59,.52,;-3.36,-.82,;-4.9,-.82,;-5.67,.52,;-4.9,1.85,;-3.36,1.85,;-7.21,.52,;-7.98,1.85,;-9.52,1.85,;-10.29,.52,;-9.52,-.82,;-10,-2.28,;-8.75,-3.19,;-7.51,-2.28,;-7.98,-.82,;2.03,3.19,;3.57,3.19,)| Show InChI InChI=1S/C24H33F3N2O2/c25-24(26,27)16-23(30)28-19-6-4-17(5-7-19)8-12-29-13-9-18(10-14-29)20-2-1-3-22-21(20)11-15-31-22/h1-3,17-19H,4-16H2,(H,28,30)/t17-,19- | PDB
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| PC cid
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UniChem
Similars
| US Patent
| 4.40 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
US Patent
| Assay Description
Aliquots of membrane preparations were thawed at RT, resupended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KCl... |
US Patent US8877778 (2014)
BindingDB Entry DOI: 10.7270/Q24J0CTP |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM138472
(US8877778, 76)Show SMILES CCCCC(=O)N[C@H]1CC[C@H](CCN2CCC(CC2)c2cccc3OCCc23)CC1 |r,wU:7.6,wD:10.10,(10.78,-2.15,;10.01,-.82,;8.47,-.82,;7.7,.52,;6.16,.52,;5.39,-.82,;5.39,1.85,;3.85,1.85,;3.08,.52,;1.54,.52,;.77,1.85,;-.77,1.85,;-1.54,.52,;-3.08,.52,;-3.85,-.82,;-5.39,-.82,;-6.16,.52,;-5.39,1.85,;-3.85,1.85,;-7.7,.52,;-8.47,1.85,;-10.01,1.85,;-10.78,.52,;-10.01,-.82,;-10.49,-2.28,;-9.24,-3.19,;-7.99,-2.28,;-8.47,-.82,;1.54,3.19,;3.08,3.19,)| Show InChI InChI=1S/C26H40N2O2/c1-2-3-7-26(29)27-22-10-8-20(9-11-22)12-16-28-17-13-21(14-18-28)23-5-4-6-25-24(23)15-19-30-25/h4-6,20-22H,2-3,7-19H2,1H3,(H,27,29)/t20-,22- | PDB
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| PC cid
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| US Patent
| 4.57 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
US Patent
| Assay Description
Aliquots of membrane preparations were thawed at RT, resupended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KCl... |
US Patent US8877778 (2014)
BindingDB Entry DOI: 10.7270/Q24J0CTP |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM138409
(US8877778, 13)Show SMILES CCC(=O)N[C@H]1CC[C@H](CCN2CCC(CC2)c2cccc3OCCc23)CC1 |r,wU:5.4,wD:8.8,(9.63,1.85,;8.86,.52,;7.32,.52,;6.55,-.82,;6.55,1.85,;5.01,1.85,;4.24,.52,;2.7,.52,;1.93,1.85,;.39,1.85,;-.38,.52,;-1.93,.52,;-2.7,-.82,;-4.24,-.82,;-5.01,.52,;-4.24,1.85,;-2.7,1.85,;-6.55,.52,;-7.32,1.85,;-8.86,1.85,;-9.63,.52,;-8.86,-.82,;-9.33,-2.28,;-8.09,-3.19,;-6.84,-2.28,;-7.32,-.82,;2.7,3.19,;4.24,3.19,)| Show InChI InChI=1S/C24H36N2O2/c1-2-24(27)25-20-8-6-18(7-9-20)10-14-26-15-11-19(12-16-26)21-4-3-5-23-22(21)13-17-28-23/h3-5,18-20H,2,6-17H2,1H3,(H,25,27)/t18-,20- | PDB
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| PC cid
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| US Patent
| 4.60 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
US Patent
| Assay Description
Aliquots of membrane preparations were thawed at RT, resupended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KCl... |
US Patent US8877778 (2014)
BindingDB Entry DOI: 10.7270/Q24J0CTP |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM138478
(US8877778, 82)Show SMILES COC(CC(=O)N[C@H]1CC[C@H](CCN2CCC(CC2)c2cccc3OCCc23)CC1)OC |r,wU:7.6,wD:10.10,(10.78,.67,;10.01,-.67,;8.47,-.67,;7.7,.67,;6.16,.67,;5.39,-.67,;5.39,2,;3.85,2,;3.08,.67,;1.54,.67,;.77,2,;-.77,2,;-1.54,.67,;-3.08,.67,;-3.85,-.67,;-5.39,-.67,;-6.16,.67,;-5.39,2,;-3.85,2,;-7.7,.67,;-8.47,2,;-10.01,2,;-10.78,.67,;-10.01,-.67,;-10.49,-2.13,;-9.24,-3.04,;-7.99,-2.13,;-8.47,-.67,;1.54,3.33,;3.08,3.33,;7.7,-2,;8.47,-3.33,)| Show InChI InChI=1S/C26H40N2O4/c1-30-26(31-2)18-25(29)27-21-8-6-19(7-9-21)10-14-28-15-11-20(12-16-28)22-4-3-5-24-23(22)13-17-32-24/h3-5,19-21,26H,6-18H2,1-2H3,(H,27,29)/t19-,21- | PDB
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| PC cid
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Similars
| US Patent
| 4.78 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
US Patent
| Assay Description
Aliquots of membrane preparations were thawed at RT, resupended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KCl... |
US Patent US8877778 (2014)
BindingDB Entry DOI: 10.7270/Q24J0CTP |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM138411
(US8877778, 15)Show SMILES CS(=O)(=O)CC(=O)N[C@H]1CC[C@H](CCN2CCC(CC2)c2cccc3OCCc23)CC1 |r,wU:8.7,wD:11.11,(9.73,-2.15,;8.96,-.82,;10.29,-.05,;7.62,-1.59,;8.19,.52,;6.65,.52,;5.88,-.82,;5.88,1.85,;4.34,1.85,;3.57,.52,;2.03,.52,;1.26,1.85,;-.28,1.85,;-1.05,.52,;-2.59,.52,;-3.36,-.82,;-4.9,-.82,;-5.67,.52,;-4.9,1.85,;-3.36,1.85,;-7.21,.52,;-7.98,1.85,;-9.52,1.85,;-10.29,.52,;-9.52,-.82,;-10,-2.28,;-8.75,-3.19,;-7.51,-2.28,;-7.98,-.82,;2.03,3.19,;3.57,3.19,)| Show InChI InChI=1S/C24H36N2O4S/c1-31(28,29)17-24(27)25-20-7-5-18(6-8-20)9-13-26-14-10-19(11-15-26)21-3-2-4-23-22(21)12-16-30-23/h2-4,18-20H,5-17H2,1H3,(H,25,27)/t18-,20- | PDB
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UniChem
| US Patent
| 4.90 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
US Patent
| Assay Description
Aliquots of membrane preparations were thawed at RT, resupended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KCl... |
US Patent US8877778 (2014)
BindingDB Entry DOI: 10.7270/Q24J0CTP |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM138430
(US8877778, 34)Show SMILES Clc1ccc(cc1)C(=O)N[C@H]1CC[C@H](CCN2CCC(CC2)c2cccc3OCCc23)CC1 |r,wU:10.10,wD:13.14,(11.55,.52,;10.01,.52,;9.24,1.85,;7.7,1.85,;6.93,.52,;7.7,-.82,;9.24,-.82,;5.39,.52,;4.62,-.82,;4.62,1.85,;3.08,1.85,;2.31,.52,;.77,.52,;,1.85,;-1.54,1.85,;-2.31,.52,;-3.85,.52,;-4.62,-.82,;-6.16,-.82,;-6.93,.52,;-6.16,1.85,;-4.62,1.85,;-8.47,.52,;-9.24,1.85,;-10.78,1.85,;-11.55,.52,;-10.78,-.82,;-11.26,-2.28,;-10.01,-3.19,;-8.76,-2.28,;-9.24,-.82,;.77,3.19,;2.31,3.19,)| Show InChI InChI=1S/C28H35ClN2O2/c29-23-8-6-22(7-9-23)28(32)30-24-10-4-20(5-11-24)12-16-31-17-13-21(14-18-31)25-2-1-3-27-26(25)15-19-33-27/h1-3,6-9,20-21,24H,4-5,10-19H2,(H,30,32)/t20-,24- | PDB
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| PC cid
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UniChem
Similars
| US Patent
| 4.90 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
US Patent
| Assay Description
Aliquots of membrane preparations were thawed at RT, resupended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KCl... |
US Patent US8877778 (2014)
BindingDB Entry DOI: 10.7270/Q24J0CTP |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM138431
(US8877778, 35)Show SMILES Fc1ccc(cc1)C(=O)N[C@H]1CC[C@H](CCN2CCC(CC2)c2cccc3OCCc23)CC1 |r,wU:10.10,wD:13.14,(11.55,.52,;10.01,.52,;9.24,1.85,;7.7,1.85,;6.93,.52,;7.7,-.82,;9.24,-.82,;5.39,.52,;4.62,-.82,;4.62,1.85,;3.08,1.85,;2.31,.52,;.77,.52,;,1.85,;-1.54,1.85,;-2.31,.52,;-3.85,.52,;-4.62,-.82,;-6.16,-.82,;-6.93,.52,;-6.16,1.85,;-4.62,1.85,;-8.47,.52,;-9.24,1.85,;-10.78,1.85,;-11.55,.52,;-10.78,-.82,;-11.26,-2.28,;-10.01,-3.19,;-8.76,-2.28,;-9.24,-.82,;.77,3.19,;2.31,3.19,)| Show InChI InChI=1S/C28H35FN2O2/c29-23-8-6-22(7-9-23)28(32)30-24-10-4-20(5-11-24)12-16-31-17-13-21(14-18-31)25-2-1-3-27-26(25)15-19-33-27/h1-3,6-9,20-21,24H,4-5,10-19H2,(H,30,32)/t20-,24- | PDB
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| PC cid
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UniChem
Similars
| US Patent
| 4.90 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
US Patent
| Assay Description
Aliquots of membrane preparations were thawed at RT, resupended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KCl... |
US Patent US8877778 (2014)
BindingDB Entry DOI: 10.7270/Q24J0CTP |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM138445
(US8877778, 49)Show SMILES O=S(=O)(N[C@H]1CC[C@H](CCN2CCC(CC2)c2cccc3OCCc23)CC1)c1ccccc1 |r,wU:4.3,wD:7.7,(8.26,1.44,;6.93,.67,;5.6,-.1,;6.16,2,;4.62,2,;3.85,.67,;2.31,.67,;1.54,2,;,2,;-.77,.67,;-2.31,.67,;-3.08,2,;-4.62,2,;-5.39,.67,;-4.62,-.67,;-3.08,-.67,;-6.93,.67,;-7.7,2,;-9.24,2,;-10.01,.67,;-9.24,-.67,;-9.72,-2.13,;-8.47,-3.04,;-7.22,-2.13,;-7.7,-.67,;2.31,3.33,;3.85,3.33,;7.7,-.67,;6.93,-2,;7.7,-3.33,;9.24,-3.33,;10.01,-2,;9.24,-.67,)| Show InChI InChI=1S/C27H36N2O3S/c30-33(31,24-5-2-1-3-6-24)28-23-11-9-21(10-12-23)13-17-29-18-14-22(15-19-29)25-7-4-8-27-26(25)16-20-32-27/h1-8,21-23,28H,9-20H2/t21-,23- | PDB
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| PC cid
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| US Patent
| 5.10 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
US Patent
| Assay Description
Aliquots of membrane preparations were thawed at RT, resupended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KCl... |
US Patent US8877778 (2014)
BindingDB Entry DOI: 10.7270/Q24J0CTP |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM138469
(US8877778, 73)Show SMILES CCCC(=O)N[C@H]1CC[C@H](CCN2CCC(CC2)c2cccc3OCCc23)CC1 |r,wU:6.5,wD:9.9,(10.4,-.82,;8.86,-.82,;8.09,.52,;6.55,.52,;5.78,-.82,;5.78,1.85,;4.24,1.85,;3.47,.52,;1.93,.52,;1.16,1.85,;-.39,1.85,;-1.16,.52,;-2.7,.52,;-3.47,-.82,;-5.01,-.82,;-5.78,.52,;-5.01,1.85,;-3.47,1.85,;-7.32,.52,;-8.09,1.85,;-9.63,1.85,;-10.4,.52,;-9.63,-.82,;-10.1,-2.28,;-8.86,-3.19,;-7.61,-2.28,;-8.09,-.82,;1.93,3.19,;3.47,3.19,)| Show InChI InChI=1S/C25H38N2O2/c1-2-4-25(28)26-21-9-7-19(8-10-21)11-15-27-16-12-20(13-17-27)22-5-3-6-24-23(22)14-18-29-24/h3,5-6,19-21H,2,4,7-18H2,1H3,(H,26,28)/t19-,21- | PDB
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| PC cid
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| US Patent
| 5.16 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
US Patent
| Assay Description
Aliquots of membrane preparations were thawed at RT, resupended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KCl... |
US Patent US8877778 (2014)
BindingDB Entry DOI: 10.7270/Q24J0CTP |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM138420
(US8877778, 24)Show SMILES CC(C)CC(=O)N[C@H]1CC[C@H](CCN2CCC(CC2)c2cccc3OCCc23)CC1 |r,wU:7.6,wD:10.10,(8.09,-2.15,;8.86,-.82,;10.4,-.82,;8.09,.52,;6.55,.52,;5.78,-.82,;5.78,1.85,;4.24,1.85,;3.47,.52,;1.93,.52,;1.16,1.85,;-.39,1.85,;-1.16,.52,;-2.7,.52,;-3.47,-.82,;-5.01,-.82,;-5.78,.52,;-5.01,1.85,;-3.47,1.85,;-7.32,.52,;-8.09,1.85,;-9.63,1.85,;-10.4,.52,;-9.63,-.82,;-10.1,-2.28,;-8.86,-3.19,;-7.61,-2.28,;-8.09,-.82,;1.93,3.19,;3.47,3.19,)| Show InChI InChI=1S/C26H40N2O2/c1-19(2)18-26(29)27-22-8-6-20(7-9-22)10-14-28-15-11-21(12-16-28)23-4-3-5-25-24(23)13-17-30-25/h3-5,19-22H,6-18H2,1-2H3,(H,27,29)/t20-,22- | PDB
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| 5.20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
US Patent
| Assay Description
Aliquots of membrane preparations were thawed at RT, resupended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KCl... |
US Patent US8877778 (2014)
BindingDB Entry DOI: 10.7270/Q24J0CTP |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 2A
(Homo sapiens (Human)) | BDBM138407
(US8877778, 11)Show SMILES CS(=O)(=O)CC(=O)N[C@H]1CC[C@H](CCN2CCC(CC2)c2cccc3occc23)CC1 |r,wU:8.7,wD:11.11,(9.73,-2.15,;8.96,-.82,;10.29,-.05,;7.62,-1.59,;8.19,.52,;6.65,.52,;5.88,-.82,;5.88,1.85,;4.34,1.85,;3.57,.52,;2.03,.52,;1.26,1.85,;-.28,1.85,;-1.05,.52,;-2.59,.52,;-3.36,-.82,;-4.9,-.82,;-5.67,.52,;-4.9,1.85,;-3.36,1.85,;-7.21,.52,;-7.98,1.85,;-9.52,1.85,;-10.29,.52,;-9.52,-.82,;-10,-2.28,;-8.75,-3.19,;-7.51,-2.28,;-7.98,-.82,;2.03,3.19,;3.57,3.19,)| Show InChI InChI=1S/C24H34N2O4S/c1-31(28,29)17-24(27)25-20-7-5-18(6-8-20)9-13-26-14-10-19(11-15-26)21-3-2-4-23-22(21)12-16-30-23/h2-4,12,16,18-20H,5-11,13-15,17H2,1H3,(H,25,27)/t18-,20- | PDB
MMDB
Reactome pathway
KEGG
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| PC cid
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UniChem
Similars
| US Patent
| 5.30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
US Patent
| Assay Description
Aliquots of membrane preparations were thawed at RT, resupended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KCl... |
US Patent US8877778 (2014)
BindingDB Entry DOI: 10.7270/Q24J0CTP |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM138488
(US8877778, 92)Show SMILES O=C(N[C@H]1CC[C@H](CCN2CCC(CC2)c2cccc3OCCc23)CC1)c1ccc(cc1)-c1cccnc1 |r,wU:3.2,wD:6.6,(3.08,-.82,;3.85,.52,;3.08,1.85,;1.54,1.85,;.77,.52,;-.77,.52,;-1.54,1.85,;-3.08,1.85,;-3.85,.52,;-5.39,.52,;-6.16,-.82,;-7.7,-.82,;-8.47,.52,;-7.7,1.85,;-6.16,1.85,;-10.01,.52,;-10.78,1.85,;-12.32,1.85,;-13.09,.52,;-12.32,-.82,;-12.8,-2.28,;-11.55,-3.19,;-10.3,-2.28,;-10.78,-.82,;-.77,3.19,;.77,3.19,;5.39,.52,;6.16,-.82,;7.7,-.82,;8.47,.52,;7.7,1.85,;6.16,1.85,;10.01,.52,;10.78,1.85,;12.32,1.85,;13.09,.52,;12.32,-.82,;10.78,-.82,)| Show InChI InChI=1S/C33H39N3O2/c37-33(27-10-8-25(9-11-27)28-3-2-18-34-23-28)35-29-12-6-24(7-13-29)14-19-36-20-15-26(16-21-36)30-4-1-5-32-31(30)17-22-38-32/h1-5,8-11,18,23-24,26,29H,6-7,12-17,19-22H2,(H,35,37)/t24-,29- | PDB
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| 5.35 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
US Patent
| Assay Description
Aliquots of membrane preparations were thawed at RT, resupended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KCl... |
US Patent US8877778 (2014)
BindingDB Entry DOI: 10.7270/Q24J0CTP |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM138408
(US8877778, 12)Show SMILES O=C(CC1COCCO1)N[C@H]1CC[C@H](CCN2CCC(CC2)c2cccc3occc23)CC1 |r,wU:10.10,wD:13.14,(5.39,-.67,;6.16,.67,;7.7,.67,;8.47,-.67,;10.01,-.67,;10.78,-2,;10.01,-3.33,;8.47,-3.33,;7.7,-2,;5.39,2,;3.85,2,;3.08,.67,;1.54,.67,;.77,2,;-.77,2,;-1.54,.67,;-3.08,.67,;-3.85,-.67,;-5.39,-.67,;-6.16,.67,;-5.39,2,;-3.85,2,;-7.7,.67,;-8.47,2,;-10.01,2,;-10.78,.67,;-10.01,-.67,;-10.49,-2.13,;-9.24,-3.04,;-7.99,-2.13,;-8.47,-.67,;1.54,3.33,;3.08,3.33,)| Show InChI InChI=1S/C27H38N2O4/c30-27(18-23-19-31-16-17-32-23)28-22-6-4-20(5-7-22)8-12-29-13-9-21(10-14-29)24-2-1-3-26-25(24)11-15-33-26/h1-3,11,15,20-23H,4-10,12-14,16-19H2,(H,28,30)/t20-,22-,23? | PDB
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| US Patent
| 5.40 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
US Patent
| Assay Description
Aliquots of membrane preparations were thawed at RT, resupended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KCl... |
US Patent US8877778 (2014)
BindingDB Entry DOI: 10.7270/Q24J0CTP |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM138448
(US8877778, 52)Show SMILES O=C(N[C@H]1CC[C@H](CCN2CCC(CC2)c2cccc3OCCc23)CC1)C1CCOC1 |r,wU:3.2,wD:6.6,(5.75,-.82,;6.52,.52,;5.75,1.85,;4.21,1.85,;3.44,.52,;1.9,.52,;1.13,1.85,;-.41,1.85,;-1.18,.52,;-2.72,.52,;-3.49,1.85,;-5.03,1.85,;-5.8,.52,;-5.03,-.82,;-3.49,-.82,;-7.34,.52,;-8.12,1.85,;-9.65,1.85,;-10.43,.52,;-9.65,-.82,;-10.13,-2.28,;-8.89,-3.19,;-7.64,-2.28,;-8.12,-.82,;1.9,3.19,;3.44,3.19,;8.06,.52,;8.96,1.76,;10.43,1.29,;10.43,-.25,;8.96,-.73,)| Show InChI InChI=1S/C26H38N2O3/c29-26(21-11-16-30-18-21)27-22-6-4-19(5-7-22)8-13-28-14-9-20(10-15-28)23-2-1-3-25-24(23)12-17-31-25/h1-3,19-22H,4-18H2,(H,27,29)/t19-,21?,22- | PDB
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| PC cid
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| US Patent
| 5.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
US Patent
| Assay Description
Aliquots of membrane preparations were thawed at RT, resupended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KCl... |
US Patent US8877778 (2014)
BindingDB Entry DOI: 10.7270/Q24J0CTP |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 2A
(Homo sapiens (Human)) | BDBM138405
(US8877778, 9)Show SMILES CCC(=O)N[C@H]1CC[C@H](CCN2CCC(CC2)c2cccc3occc23)CC1 |r,wU:5.4,wD:8.8,(9.63,1.85,;8.85,.52,;7.31,.52,;6.54,-.82,;6.54,1.85,;5,1.85,;4.23,.52,;2.69,.52,;1.93,1.85,;.38,1.85,;-.38,.52,;-1.93,.52,;-2.69,-.82,;-4.23,-.82,;-5,.52,;-4.23,1.85,;-2.69,1.85,;-6.54,.52,;-7.31,1.85,;-8.85,1.85,;-9.63,.52,;-8.85,-.82,;-9.33,-2.28,;-8.08,-3.19,;-6.84,-2.28,;-7.31,-.82,;2.69,3.19,;4.23,3.19,)| Show InChI InChI=1S/C24H34N2O2/c1-2-24(27)25-20-8-6-18(7-9-20)10-14-26-15-11-19(12-16-26)21-4-3-5-23-22(21)13-17-28-23/h3-5,13,17-20H,2,6-12,14-16H2,1H3,(H,25,27)/t18-,20- | PDB
MMDB
Reactome pathway
KEGG
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| PC cid
PC sid
UniChem
Similars
| US Patent
| 5.60 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
US Patent
| Assay Description
Aliquots of membrane preparations were thawed at RT, resupended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KCl... |
US Patent US8877778 (2014)
BindingDB Entry DOI: 10.7270/Q24J0CTP |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM138473
(US8877778, 77)Show SMILES O=C(N[C@H]1CC[C@H](CCN2CCC(CC2)c2cccc3OCCc23)CC1)c1ccc(cc1)N1CCS(=O)(=O)CC1 |r,wU:3.2,wD:6.6,(2.41,-.82,;3.18,.52,;2.41,1.85,;.87,1.85,;.1,.52,;-1.44,.52,;-2.21,1.85,;-3.75,1.85,;-4.52,.52,;-6.06,.52,;-6.83,-.82,;-8.37,-.82,;-9.14,.52,;-8.37,1.85,;-6.83,1.85,;-10.68,.52,;-11.45,1.85,;-12.99,1.85,;-13.76,.52,;-12.99,-.82,;-13.46,-2.28,;-12.22,-3.19,;-10.97,-2.28,;-11.45,-.82,;-1.44,3.19,;.1,3.19,;4.72,.52,;5.49,-.82,;7.03,-.82,;7.8,.52,;7.03,1.85,;5.49,1.85,;9.34,.52,;10.11,-.82,;11.65,-.82,;12.42,.52,;13.76,1.29,;13.76,-.25,;11.65,1.85,;10.11,1.85,)| Show InChI InChI=1S/C32H43N3O4S/c36-32(26-6-10-28(11-7-26)35-19-22-40(37,38)23-20-35)33-27-8-4-24(5-9-27)12-16-34-17-13-25(14-18-34)29-2-1-3-31-30(29)15-21-39-31/h1-3,6-7,10-11,24-25,27H,4-5,8-9,12-23H2,(H,33,36)/t24-,27- | PDB
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Similars
| US Patent
| 5.62 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
US Patent
| Assay Description
Aliquots of membrane preparations were thawed at RT, resupended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KCl... |
US Patent US8877778 (2014)
BindingDB Entry DOI: 10.7270/Q24J0CTP |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM138400
(US8877778, 4)Show SMILES O=C(CC1CCOCC1)N[C@H]1CC[C@H](CCN2CCC(CC2)c2cccc3occc23)CC1 |r,wU:10.10,wD:13.14,(5.39,-.67,;6.16,.67,;7.7,.67,;8.47,-.67,;7.7,-2,;8.47,-3.33,;10.01,-3.33,;10.78,-2,;10.01,-.67,;5.39,2,;3.85,2,;3.08,.67,;1.54,.67,;.77,2,;-.77,2,;-1.54,.67,;-3.08,.67,;-3.85,-.67,;-5.39,-.67,;-6.16,.67,;-5.39,2,;-3.85,2,;-7.7,.67,;-8.47,2,;-10.01,2,;-10.78,.67,;-10.01,-.67,;-10.49,-2.13,;-9.24,-3.04,;-7.99,-2.13,;-8.47,-.67,;1.54,3.33,;3.08,3.33,)| Show InChI InChI=1S/C28H40N2O3/c31-28(20-22-11-17-32-18-12-22)29-24-6-4-21(5-7-24)8-14-30-15-9-23(10-16-30)25-2-1-3-27-26(25)13-19-33-27/h1-3,13,19,21-24H,4-12,14-18,20H2,(H,29,31)/t21-,24- | PDB
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| 5.70 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
US Patent
| Assay Description
Aliquots of membrane preparations were thawed at RT, resupended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KCl... |
US Patent US8877778 (2014)
BindingDB Entry DOI: 10.7270/Q24J0CTP |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM138481
(US8877778, 85)Show SMILES C\C=C\CC(=O)N[C@H]1CC[C@H](CCN2CCC(CC2)c2cccc3OCCc23)CC1 |r,wU:7.6,wD:10.10,(10.78,-2.15,;10.01,-.82,;8.47,-.82,;7.7,.52,;6.16,.52,;5.39,-.82,;5.39,1.85,;3.85,1.85,;3.08,.52,;1.54,.52,;.77,1.85,;-.77,1.85,;-1.54,.52,;-3.08,.52,;-3.85,-.82,;-5.39,-.82,;-6.16,.52,;-5.39,1.85,;-3.85,1.85,;-7.7,.52,;-8.47,1.85,;-10.01,1.85,;-10.78,.52,;-10.01,-.82,;-10.49,-2.28,;-9.24,-3.19,;-7.99,-2.28,;-8.47,-.82,;1.54,3.19,;3.08,3.19,)| Show InChI InChI=1S/C26H38N2O2/c1-2-3-7-26(29)27-22-10-8-20(9-11-22)12-16-28-17-13-21(14-18-28)23-5-4-6-25-24(23)15-19-30-25/h2-6,20-22H,7-19H2,1H3,(H,27,29)/b3-2+/t20-,22- | PDB
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| 5.79 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
US Patent
| Assay Description
Aliquots of membrane preparations were thawed at RT, resupended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KCl... |
US Patent US8877778 (2014)
BindingDB Entry DOI: 10.7270/Q24J0CTP |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM138440
(US8877778, 44)Show SMILES CN1CCN(CC1)c1ccc(cc1)C(=O)N[C@H]1CC[C@H](CCN2CCC(CC2)c2cccc3OCCc23)CC1 |r,wU:16.17,wD:19.21,(13.86,.52,;12.32,.52,;11.55,-.82,;10.01,-.82,;9.24,.52,;10.01,1.85,;11.55,1.85,;7.7,.52,;6.93,-.82,;5.39,-.82,;4.62,.52,;5.39,1.85,;6.93,1.85,;3.08,.52,;2.31,-.82,;2.31,1.85,;.77,1.85,;,.52,;-1.54,.52,;-2.31,1.85,;-3.85,1.85,;-4.62,.52,;-6.16,.52,;-6.93,1.85,;-8.47,1.85,;-9.24,.52,;-8.47,-.82,;-6.93,-.82,;-10.78,.52,;-11.55,1.85,;-13.09,1.85,;-13.86,.52,;-13.09,-.82,;-13.57,-2.28,;-12.32,-3.19,;-11.07,-2.28,;-11.55,-.82,;-1.54,3.19,;,3.19,)| Show InChI InChI=1S/C33H46N4O2/c1-35-20-22-37(23-21-35)29-11-7-27(8-12-29)33(38)34-28-9-5-25(6-10-28)13-17-36-18-14-26(15-19-36)30-3-2-4-32-31(30)16-24-39-32/h2-4,7-8,11-12,25-26,28H,5-6,9-10,13-24H2,1H3,(H,34,38)/t25-,28- | PDB
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| 6 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
US Patent
| Assay Description
Aliquots of membrane preparations were thawed at RT, resupended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KCl... |
US Patent US8877778 (2014)
BindingDB Entry DOI: 10.7270/Q24J0CTP |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM138401
(US8877778, 5)Show SMILES CC(=O)N[C@H]1CC[C@H](CCN2CCC(CC2)c2cccc3OCCc23)CC1 |r,wU:4.3,wD:7.7,(9.24,.52,;7.7,.52,;6.93,-.82,;6.93,1.85,;5.39,1.85,;4.62,.52,;3.08,.52,;2.31,1.85,;.77,1.85,;,.52,;-1.54,.52,;-2.31,-.82,;-3.85,-.82,;-4.62,.52,;-3.85,1.85,;-2.31,1.85,;-6.16,.52,;-6.93,1.85,;-8.47,1.85,;-9.24,.52,;-8.47,-.82,;-8.95,-2.28,;-7.7,-3.19,;-6.45,-2.28,;-6.93,-.82,;3.08,3.19,;4.62,3.19,)| Show InChI InChI=1S/C23H34N2O2/c1-17(26)24-20-7-5-18(6-8-20)9-13-25-14-10-19(11-15-25)21-3-2-4-23-22(21)12-16-27-23/h2-4,18-20H,5-16H2,1H3,(H,24,26)/t18-,20- | PDB
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| 6 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
US Patent
| Assay Description
Aliquots of membrane preparations were thawed at RT, resupended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KCl... |
US Patent US8877778 (2014)
BindingDB Entry DOI: 10.7270/Q24J0CTP |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM138455
(US8877778, 59)Show SMILES CC(C)(C)CC(=O)N[C@H]1CC[C@H](CCN2CCC(CC2)c2cccc3OCCc23)CC1 |r,wU:8.7,wD:11.11,(10.29,-.05,;8.96,-.82,;7.62,-1.59,;9.73,-2.15,;8.19,.52,;6.65,.52,;5.88,-.82,;5.88,1.85,;4.34,1.85,;3.57,.52,;2.03,.52,;1.26,1.85,;-.28,1.85,;-1.05,.52,;-2.59,.52,;-3.36,-.82,;-4.9,-.82,;-5.67,.52,;-4.9,1.85,;-3.36,1.85,;-7.21,.52,;-7.98,1.85,;-9.52,1.85,;-10.29,.52,;-9.52,-.82,;-10,-2.28,;-8.75,-3.19,;-7.51,-2.28,;-7.98,-.82,;2.03,3.19,;3.57,3.19,)| Show InChI InChI=1S/C27H42N2O2/c1-27(2,3)19-26(30)28-22-9-7-20(8-10-22)11-15-29-16-12-21(13-17-29)23-5-4-6-25-24(23)14-18-31-25/h4-6,20-22H,7-19H2,1-3H3,(H,28,30)/t20-,22- | PDB
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| 6 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
US Patent
| Assay Description
Aliquots of membrane preparations were thawed at RT, resupended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KCl... |
US Patent US8877778 (2014)
BindingDB Entry DOI: 10.7270/Q24J0CTP |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM138456
(US8877778, 60)Show SMILES O=C(CC1CCC1)N[C@H]1CC[C@H](CCN2CCC(CC2)c2cccc3OCCc23)CC1 |r,wU:8.8,wD:11.12,(5.8,-.82,;6.57,.52,;8.11,.52,;8.88,-.82,;8.48,-2.3,;9.97,-2.7,;10.37,-1.21,;5.8,1.85,;4.26,1.85,;3.49,.52,;1.95,.52,;1.18,1.85,;-.36,1.85,;-1.13,.52,;-2.67,.52,;-3.44,-.82,;-4.98,-.82,;-5.75,.52,;-4.98,1.85,;-3.44,1.85,;-7.29,.52,;-8.06,1.85,;-9.6,1.85,;-10.37,.52,;-9.6,-.82,;-10.07,-2.28,;-8.83,-3.19,;-7.58,-2.28,;-8.06,-.82,;1.95,3.19,;3.49,3.19,)| Show InChI InChI=1S/C27H40N2O2/c30-27(19-21-3-1-4-21)28-23-9-7-20(8-10-23)11-15-29-16-12-22(13-17-29)24-5-2-6-26-25(24)14-18-31-26/h2,5-6,20-23H,1,3-4,7-19H2,(H,28,30)/t20-,23- | PDB
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| 6.10 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
US Patent
| Assay Description
Aliquots of membrane preparations were thawed at RT, resupended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KCl... |
US Patent US8877778 (2014)
BindingDB Entry DOI: 10.7270/Q24J0CTP |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM138436
(US8877778, 40)Show SMILES O=C(N[C@H]1CC[C@H](CCN2CCC(CC2)c2cccc3OCCc23)CC1)c1ccnc2ccccc12 |r,wU:3.2,wD:6.6,(5.39,-.67,;6.16,.67,;5.39,2,;3.85,2,;3.08,.67,;1.54,.67,;.77,2,;-.77,2,;-1.54,.67,;-3.08,.67,;-3.85,2,;-5.39,2,;-6.16,.67,;-5.39,-.67,;-3.85,-.67,;-7.7,.67,;-8.47,2,;-10.01,2,;-10.78,.67,;-10.01,-.67,;-10.49,-2.13,;-9.24,-3.04,;-7.99,-2.13,;-8.47,-.67,;1.54,3.33,;3.08,3.33,;7.7,.67,;8.47,2,;10.01,2,;10.78,.67,;10.01,-.67,;10.78,-2,;10.01,-3.33,;8.47,-3.33,;7.7,-2,;8.47,-.67,)| Show InChI InChI=1S/C31H37N3O2/c35-31(28-12-17-32-29-6-2-1-4-26(28)29)33-24-10-8-22(9-11-24)13-18-34-19-14-23(15-20-34)25-5-3-7-30-27(25)16-21-36-30/h1-7,12,17,22-24H,8-11,13-16,18-21H2,(H,33,35)/t22-,24- | PDB
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| 6.10 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
US Patent
| Assay Description
Aliquots of membrane preparations were thawed at RT, resupended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KCl... |
US Patent US8877778 (2014)
BindingDB Entry DOI: 10.7270/Q24J0CTP |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM138468
(US8877778, 72)Show SMILES CC(C)(O)CC(=O)N[C@H]1CC[C@H](CCN2CCC(CC2)c2cccc3OCCc23)CC1 |r,wU:8.7,wD:11.11,(7.62,-1.59,;8.96,-.82,;9.73,-2.15,;10.29,-.05,;8.19,.52,;6.65,.52,;5.88,-.82,;5.88,1.85,;4.34,1.85,;3.57,.52,;2.03,.52,;1.26,1.85,;-.28,1.85,;-1.05,.52,;-2.59,.52,;-3.36,-.82,;-4.9,-.82,;-5.67,.52,;-4.9,1.85,;-3.36,1.85,;-7.21,.52,;-7.98,1.85,;-9.52,1.85,;-10.29,.52,;-9.52,-.82,;-10,-2.28,;-8.75,-3.19,;-7.51,-2.28,;-7.98,-.82,;2.03,3.19,;3.57,3.19,)| Show InChI InChI=1S/C26H40N2O3/c1-26(2,30)18-25(29)27-21-8-6-19(7-9-21)10-14-28-15-11-20(12-16-28)22-4-3-5-24-23(22)13-17-31-24/h3-5,19-21,30H,6-18H2,1-2H3,(H,27,29)/t19-,21- | PDB
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| 6.33 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
US Patent
| Assay Description
Aliquots of membrane preparations were thawed at RT, resupended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KCl... |
US Patent US8877778 (2014)
BindingDB Entry DOI: 10.7270/Q24J0CTP |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM138480
(US8877778, 84)Show SMILES CC(C)=CC(=O)N[C@H]1CC[C@H](CCN2CCC(CC2)c2cccc3OCCc23)CC1 |r,wU:7.6,wD:10.10,(10.4,-.82,;8.86,-.82,;8.09,-2.15,;8.09,.52,;6.55,.52,;5.78,-.82,;5.78,1.85,;4.24,1.85,;3.47,.52,;1.93,.52,;1.16,1.85,;-.38,1.85,;-1.15,.52,;-2.69,.52,;-3.46,-.82,;-5.01,-.82,;-5.78,.52,;-5.01,1.85,;-3.46,1.85,;-7.32,.52,;-8.09,1.85,;-9.63,1.85,;-10.4,.52,;-9.63,-.82,;-10.1,-2.28,;-8.86,-3.19,;-7.61,-2.28,;-8.09,-.82,;1.93,3.19,;3.47,3.19,)| Show InChI InChI=1S/C26H38N2O2/c1-19(2)18-26(29)27-22-8-6-20(7-9-22)10-14-28-15-11-21(12-16-28)23-4-3-5-25-24(23)13-17-30-25/h3-5,18,20-22H,6-17H2,1-2H3,(H,27,29)/t20-,22- | PDB
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| 6.36 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
US Patent
| Assay Description
Aliquots of membrane preparations were thawed at RT, resupended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KCl... |
US Patent US8877778 (2014)
BindingDB Entry DOI: 10.7270/Q24J0CTP |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM138432
(US8877778, 36)Show SMILES O[C@H](CC(=O)N[C@H]1CC[C@H](CCN2CCC(CC2)c2cccc3OCCc23)CC1)C(F)(F)F |r,wU:6.5,wD:9.9,1.0,(7.32,-2.15,;8.08,-.82,;7.32,.52,;5.77,.52,;5,-.82,;5,1.85,;3.47,1.85,;2.69,.52,;1.16,.52,;.39,1.85,;-1.16,1.85,;-1.92,.52,;-3.47,.52,;-4.24,-.82,;-5.77,-.82,;-6.54,.52,;-5.77,1.85,;-4.24,1.85,;-8.08,.52,;-8.85,1.85,;-10.4,1.85,;-11.16,.52,;-10.4,-.82,;-10.87,-2.28,;-9.62,-3.19,;-8.38,-2.28,;-8.85,-.82,;1.16,3.19,;2.69,3.19,;9.62,-.82,;11.16,-.82,;9.62,.72,;9.62,-2.36,)| Show InChI InChI=1S/C25H35F3N2O3/c26-25(27,28)23(31)16-24(32)29-19-6-4-17(5-7-19)8-12-30-13-9-18(10-14-30)20-2-1-3-22-21(20)11-15-33-22/h1-3,17-19,23,31H,4-16H2,(H,29,32)/t17-,19-,23-/m1/s1 | PDB
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| 6.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
US Patent
| Assay Description
Aliquots of membrane preparations were thawed at RT, resupended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KCl... |
US Patent US8877778 (2014)
BindingDB Entry DOI: 10.7270/Q24J0CTP |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM138423
(US8877778, 27)Show SMILES OCCC(=O)N[C@H]1CC[C@H](CCN2CCC(CC2)c2cccc3OCCc23)CC1 |r,wU:6.5,wD:9.9,(10.39,-.82,;8.85,-.82,;8.08,.52,;6.54,.52,;5.77,-.82,;5.77,1.85,;4.23,1.85,;3.46,.52,;1.92,.52,;1.15,1.85,;-.39,1.85,;-1.15,.52,;-2.69,.52,;-3.46,-.82,;-5,-.82,;-5.77,.52,;-5,1.85,;-3.46,1.85,;-7.31,.52,;-8.08,1.85,;-9.62,1.85,;-10.39,.52,;-9.62,-.82,;-10.1,-2.28,;-8.85,-3.19,;-7.61,-2.28,;-8.08,-.82,;1.92,3.19,;3.46,3.19,)| Show InChI InChI=1S/C24H36N2O3/c27-16-11-24(28)25-20-6-4-18(5-7-20)8-13-26-14-9-19(10-15-26)21-2-1-3-23-22(21)12-17-29-23/h1-3,18-20,27H,4-17H2,(H,25,28)/t18-,20- | PDB
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| 6.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
US Patent
| Assay Description
Aliquots of membrane preparations were thawed at RT, resupended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KCl... |
US Patent US8877778 (2014)
BindingDB Entry DOI: 10.7270/Q24J0CTP |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM138402
(US8877778, 6)Show SMILES COCCC(=O)N[C@H]1CC[C@H](CCN2CCC(CC2)c2cccc3OCCc23)CC1 |r,wU:7.6,wD:10.10,(10.78,-2.15,;10.01,-.82,;8.47,-.82,;7.7,.52,;6.16,.52,;5.39,-.82,;5.39,1.85,;3.85,1.85,;3.08,.52,;1.54,.52,;.77,1.85,;-.77,1.85,;-1.54,.52,;-3.08,.52,;-3.85,-.82,;-5.39,-.82,;-6.16,.52,;-5.39,1.85,;-3.85,1.85,;-7.7,.52,;-8.47,1.85,;-10.01,1.85,;-10.78,.52,;-10.01,-.82,;-10.49,-2.28,;-9.24,-3.19,;-7.99,-2.28,;-8.47,-.82,;1.54,3.19,;3.08,3.19,)| Show InChI InChI=1S/C25H38N2O3/c1-29-17-13-25(28)26-21-7-5-19(6-8-21)9-14-27-15-10-20(11-16-27)22-3-2-4-24-23(22)12-18-30-24/h2-4,19-21H,5-18H2,1H3,(H,26,28)/t19-,21- | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| US Patent
| 6.60 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
US Patent
| Assay Description
Aliquots of membrane preparations were thawed at RT, resupended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KCl... |
US Patent US8877778 (2014)
BindingDB Entry DOI: 10.7270/Q24J0CTP |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM138466
(US8877778, 70)Show SMILES CS(=O)(=O)c1ccc(s1)C(=O)N[C@H]1CC[C@H](CCN2CCC(CC2)c2cccc3OCCc23)CC1 |r,wU:12.12,wD:15.16,(11.76,-1.79,;10.42,-1.02,;11.19,.31,;9.65,-2.36,;9.09,-.25,;9.09,1.29,;7.63,1.76,;6.72,.52,;7.63,-.73,;5.18,.52,;4.41,-.82,;4.41,1.85,;2.87,1.85,;2.1,.52,;.56,.52,;-.21,1.85,;-1.75,1.85,;-2.52,.52,;-4.06,.52,;-4.83,-.82,;-6.37,-.82,;-7.14,.52,;-6.37,1.85,;-4.83,1.85,;-8.68,.52,;-9.45,1.85,;-10.99,1.85,;-11.76,.52,;-10.99,-.82,;-11.46,-2.28,;-10.22,-3.19,;-8.97,-2.28,;-9.45,-.82,;.56,3.19,;2.1,3.19,)| Show InChI InChI=1S/C27H36N2O4S2/c1-35(31,32)26-10-9-25(34-26)27(30)28-21-7-5-19(6-8-21)11-15-29-16-12-20(13-17-29)22-3-2-4-24-23(22)14-18-33-24/h2-4,9-10,19-21H,5-8,11-18H2,1H3,(H,28,30)/t19-,21- | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| 6.63 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
US Patent
| Assay Description
Aliquots of membrane preparations were thawed at RT, resupended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KCl... |
US Patent US8877778 (2014)
BindingDB Entry DOI: 10.7270/Q24J0CTP |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 2A
(Homo sapiens (Human)) | BDBM138397
(US8877778, 1)Show SMILES CC(=O)N[C@H]1CC[C@H](CCN2CCC(CC2)c2cccc3occc23)CC1 |r,wU:4.3,wD:7.7,(9.24,.52,;7.7,.52,;6.93,-.82,;6.93,1.85,;5.39,1.85,;4.62,.52,;3.08,.52,;2.31,1.85,;.77,1.85,;,.52,;-1.54,.52,;-2.31,-.82,;-3.85,-.82,;-4.62,.52,;-3.85,1.85,;-2.31,1.85,;-6.16,.52,;-6.93,1.85,;-8.47,1.85,;-9.24,.52,;-8.47,-.82,;-8.95,-2.28,;-7.7,-3.19,;-6.45,-2.28,;-6.93,-.82,;3.08,3.19,;4.62,3.19,)| Show InChI InChI=1S/C23H32N2O2/c1-17(26)24-20-7-5-18(6-8-20)9-13-25-14-10-19(11-15-25)21-3-2-4-23-22(21)12-16-27-23/h2-4,12,16,18-20H,5-11,13-15H2,1H3,(H,24,26)/t18-,20- | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| US Patent
| 6.80 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
US Patent
| Assay Description
Aliquots of membrane preparations were thawed at RT, resupended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KCl... |
US Patent US8877778 (2014)
BindingDB Entry DOI: 10.7270/Q24J0CTP |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 2A
(Homo sapiens (Human)) | BDBM138398
(US8877778, 2)Show SMILES COCCC(=O)N[C@H]1CC[C@H](CCN2CCC(CC2)c2cccc3occc23)CC1 |r,wU:7.6,wD:10.10,(10.78,-2.15,;10.01,-.82,;8.47,-.82,;7.7,.52,;6.16,.52,;5.39,-.82,;5.39,1.85,;3.85,1.85,;3.08,.52,;1.54,.52,;.77,1.85,;-.77,1.85,;-1.54,.52,;-3.08,.52,;-3.85,-.82,;-5.39,-.82,;-6.16,.52,;-5.39,1.85,;-3.85,1.85,;-7.7,.52,;-8.47,1.85,;-10.01,1.85,;-10.78,.52,;-10.01,-.82,;-10.49,-2.28,;-9.24,-3.19,;-7.99,-2.28,;-8.47,-.82,;1.54,3.19,;3.08,3.19,)| Show InChI InChI=1S/C25H36N2O3/c1-29-17-13-25(28)26-21-7-5-19(6-8-21)9-14-27-15-10-20(11-16-27)22-3-2-4-24-23(22)12-18-30-24/h2-4,12,18-21H,5-11,13-17H2,1H3,(H,26,28)/t19-,21- | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| US Patent
| 7.10 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
US Patent
| Assay Description
Aliquots of membrane preparations were thawed at RT, resupended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KCl... |
US Patent US8877778 (2014)
BindingDB Entry DOI: 10.7270/Q24J0CTP |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM138427
(US8877778, 31)Show SMILES O=C(C[C@H]1CCCO1)N[C@H]1CC[C@H](CCN2CCC(CC2)c2cccc3OCCc23)CC1 |r,wU:9.9,3.2,wD:12.13,(5.54,-.82,;6.31,.52,;7.85,.52,;8.62,-.82,;10.16,-.82,;10.63,-2.28,;9.39,-3.19,;8.14,-2.28,;5.54,1.85,;4,1.85,;3.23,.52,;1.69,.52,;.92,1.85,;-.62,1.85,;-1.39,.52,;-2.93,.52,;-3.7,-.82,;-5.24,-.82,;-6.01,.52,;-5.24,1.85,;-3.7,1.85,;-7.55,.52,;-8.32,1.85,;-9.86,1.85,;-10.63,.52,;-9.86,-.82,;-10.34,-2.28,;-9.09,-3.19,;-7.85,-2.28,;-8.32,-.82,;1.69,3.19,;3.23,3.19,)| Show InChI InChI=1S/C27H40N2O3/c30-27(19-23-3-2-17-31-23)28-22-8-6-20(7-9-22)10-14-29-15-11-21(12-16-29)24-4-1-5-26-25(24)13-18-32-26/h1,4-5,20-23H,2-3,6-19H2,(H,28,30)/t20-,22-,23-/m1/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| US Patent
| 7.20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
US Patent
| Assay Description
Aliquots of membrane preparations were thawed at RT, resupended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KCl... |
US Patent US8877778 (2014)
BindingDB Entry DOI: 10.7270/Q24J0CTP |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM138482
(US8877778, 86)Show SMILES CC#CC(=O)N[C@H]1CC[C@H](CCN2CCC(CC2)c2cccc3OCCc23)CC1 |r,wU:6.5,wD:9.9,(10.78,.52,;9.24,.52,;7.7,.52,;6.16,.52,;5.39,-.82,;5.39,1.85,;3.85,1.85,;3.08,.52,;1.54,.52,;.77,1.85,;-.77,1.85,;-1.54,.52,;-3.08,.52,;-3.85,-.82,;-5.39,-.82,;-6.16,.52,;-5.39,1.85,;-3.85,1.85,;-7.7,.52,;-8.47,1.85,;-10.01,1.85,;-10.78,.52,;-10.01,-.82,;-10.49,-2.28,;-9.24,-3.19,;-7.99,-2.28,;-8.47,-.82,;1.54,3.19,;3.08,3.19,)| Show InChI InChI=1S/C25H34N2O2/c1-2-4-25(28)26-21-9-7-19(8-10-21)11-15-27-16-12-20(13-17-27)22-5-3-6-24-23(22)14-18-29-24/h3,5-6,19-21H,7-18H2,1H3,(H,26,28)/t19-,21- | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| US Patent
| 7.30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
US Patent
| Assay Description
Aliquots of membrane preparations were thawed at RT, resupended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KCl... |
US Patent US8877778 (2014)
BindingDB Entry DOI: 10.7270/Q24J0CTP |
More data for this
Ligand-Target Pair | |
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