Found 263 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)) | BDBM141768
(US8921397, 10)Show SMILES Cc1cc(CC(=O)N[C@H]2CC[C@H](CCN3CCC(CC3)c3coc4ccccc34)CC2)on1 |r,wU:11.11,wD:8.7,(11.52,-2.23,;10.18,-1.46,;9.71,,;8.17,,;7.4,1.33,;5.86,1.33,;5.09,2.67,;5.09,,;3.55,,;2.78,1.33,;1.24,1.33,;.47,,;-1.07,,;-1.84,-1.33,;-3.38,-1.33,;-4.15,-2.67,;-5.69,-2.67,;-6.46,-1.33,;-5.69,,;-4.15,,;-8,-1.33,;-8.91,-2.58,;-10.37,-2.1,;-10.37,-.56,;-11.52,.47,;-11.2,1.97,;-9.73,2.45,;-8.59,1.42,;-8.91,-.09,;1.24,-1.33,;2.78,-1.33,;7.69,-1.46,;8.94,-2.37,)| Show InChI InChI=1S/C27H35N3O3/c1-19-16-23(33-29-19)17-27(31)28-22-8-6-20(7-9-22)10-13-30-14-11-21(12-15-30)25-18-32-26-5-3-2-4-24(25)26/h2-5,16,18,20-22H,6-15,17H2,1H3,(H,28,31)/t20-,22- | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet 
| PC cid
PC sid
UniChem
| US Patent
| 0.680 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
US Patent
| Assay Description
liquots of membrane preparations were thawed at RT, resuspended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KC1... |
US Patent US8921397 (2014)
BindingDB Entry DOI: 10.7270/Q2VQ31C3 |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM141781
(US8921397, 23)Show SMILES O=C(CC#N)N[C@H]1CC[C@H](CCN2CCC(CC2)c2coc3ccccc23)CC1 |r,wU:9.9,wD:6.5,(6.38,2.67,;7.15,1.33,;8.69,1.33,;9.46,0,;10.23,-1.33,;6.38,,;4.84,,;4.07,1.33,;2.53,1.33,;1.76,,;.22,,;-.55,-1.33,;-2.09,-1.33,;-2.86,-2.67,;-4.4,-2.67,;-5.17,-1.33,;-4.4,,;-2.86,,;-6.71,-1.33,;-7.62,-2.58,;-9.08,-2.1,;-9.08,-.56,;-10.23,.47,;-9.91,1.97,;-8.44,2.45,;-7.3,1.42,;-7.62,-.09,;2.53,-1.33,;4.07,-1.33,)| Show InChI InChI=1S/C24H31N3O2/c25-13-9-24(28)26-20-7-5-18(6-8-20)10-14-27-15-11-19(12-16-27)22-17-29-23-4-2-1-3-21(22)23/h1-4,17-20H,5-12,14-16H2,(H,26,28)/t18-,20- | PDB
UniProtKB/SwissProt
antibodypedia
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| PC cid
PC sid
UniChem
Similars
| US Patent
| 0.840 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
US Patent
| Assay Description
liquots of membrane preparations were thawed at RT, resuspended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KC1... |
US Patent US8921397 (2014)
BindingDB Entry DOI: 10.7270/Q2VQ31C3 |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM141770
(US8921397, 12)Show SMILES FC(F)(F)CC(=O)N[C@H]1CC[C@H](CCN2CCC(CC2)c2coc3ccccc23)CC1 |r,wU:11.11,wD:8.7,(10.51,.77,;9.18,,;7.84,-.77,;9.95,-1.33,;8.41,1.33,;6.87,1.33,;6.1,2.67,;6.1,,;4.56,,;3.79,1.33,;2.25,1.33,;1.48,,;-.06,,;-.83,-1.33,;-2.37,-1.33,;-3.14,-2.67,;-4.68,-2.67,;-5.45,-1.33,;-4.68,,;-3.14,,;-6.99,-1.33,;-7.9,-2.58,;-9.36,-2.1,;-9.36,-.56,;-10.51,.47,;-10.19,1.97,;-8.72,2.45,;-7.58,1.42,;-7.9,-.09,;2.25,-1.33,;3.79,-1.33,)| Show InChI InChI=1S/C24H31F3N2O2/c25-24(26,27)15-23(30)28-19-7-5-17(6-8-19)9-12-29-13-10-18(11-14-29)21-16-31-22-4-2-1-3-20(21)22/h1-4,16-19H,5-15H2,(H,28,30)/t17-,19- | PDB
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| PC cid
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UniChem
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| US Patent
| 0.990 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
US Patent
| Assay Description
liquots of membrane preparations were thawed at RT, resuspended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KC1... |
US Patent US8921397 (2014)
BindingDB Entry DOI: 10.7270/Q2VQ31C3 |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM141759
(US8921397, 1)Show SMILES CC(=O)N[C@H]1CC[C@H](CCN2CCC(CC2)c2coc3ccccc23)CC1 |r,wU:7.7,wD:4.3,(9.46,1.33,;7.92,1.33,;7.15,2.67,;7.15,,;5.61,,;4.84,1.33,;3.3,1.33,;2.53,,;.99,,;.22,-1.33,;-1.32,-1.33,;-2.09,-2.67,;-3.63,-2.67,;-4.4,-1.33,;-3.63,,;-2.09,,;-5.94,-1.33,;-6.85,-2.58,;-8.31,-2.1,;-8.31,-.56,;-9.46,.47,;-9.14,1.97,;-7.67,2.45,;-6.53,1.42,;-6.85,-.09,;3.3,-1.33,;4.84,-1.33,)| Show InChI InChI=1S/C23H32N2O2/c1-17(26)24-20-8-6-18(7-9-20)10-13-25-14-11-19(12-15-25)22-16-27-23-5-3-2-4-21(22)23/h2-5,16,18-20H,6-15H2,1H3,(H,24,26)/t18-,20- | PDB
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| PC cid
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| US Patent
| 1.08 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
US Patent
| Assay Description
liquots of membrane preparations were thawed at RT, resuspended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KC1... |
US Patent US8921397 (2014)
BindingDB Entry DOI: 10.7270/Q2VQ31C3 |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM141760
(US8921397, 2)Show SMILES COCCC(=O)N[C@H]1CC[C@H](CCN2CCC(CC2)c2coc3ccccc23)CC1 |r,wU:10.10,wD:7.6,(11,-1.33,;10.23,,;8.69,,;7.92,1.33,;6.38,1.33,;5.61,2.67,;5.61,,;4.07,,;3.3,1.33,;1.76,1.33,;.99,,;-.55,,;-1.32,-1.33,;-2.86,-1.33,;-3.63,-2.67,;-5.17,-2.67,;-5.94,-1.33,;-5.17,,;-3.63,,;-7.48,-1.33,;-8.39,-2.58,;-9.85,-2.1,;-9.85,-.56,;-11,.47,;-10.68,1.97,;-9.21,2.45,;-8.07,1.42,;-8.39,-.09,;1.76,-1.33,;3.3,-1.33,)| Show InChI InChI=1S/C25H36N2O3/c1-29-17-13-25(28)26-21-8-6-19(7-9-21)10-14-27-15-11-20(12-16-27)23-18-30-24-5-3-2-4-22(23)24/h2-5,18-21H,6-17H2,1H3,(H,26,28)/t19-,21- | PDB
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| US Patent
| 1.22 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
US Patent
| Assay Description
liquots of membrane preparations were thawed at RT, resuspended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KC1... |
US Patent US8921397 (2014)
BindingDB Entry DOI: 10.7270/Q2VQ31C3 |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM141763
(US8921397, 5)Show SMILES CCC(=O)N[C@H]1CC[C@H](CCN2CCC(CC2)c2coc3ccccc23)CC1 |r,wU:8.8,wD:5.4,(9.84,,;9.07,1.33,;7.53,1.33,;6.76,2.67,;6.76,,;5.22,,;4.45,1.33,;2.91,1.33,;2.14,,;.6,,;-.17,-1.33,;-1.71,-1.33,;-2.48,-2.67,;-4.02,-2.67,;-4.79,-1.33,;-4.02,,;-2.48,,;-6.33,-1.33,;-7.23,-2.58,;-8.7,-2.1,;-8.7,-.56,;-9.84,.47,;-9.52,1.97,;-8.06,2.45,;-6.91,1.42,;-7.23,-.09,;2.91,-1.33,;4.45,-1.33,)| Show InChI InChI=1S/C24H34N2O2/c1-2-24(27)25-20-9-7-18(8-10-20)11-14-26-15-12-19(13-16-26)22-17-28-23-6-4-3-5-21(22)23/h3-6,17-20H,2,7-16H2,1H3,(H,25,27)/t18-,20- | PDB
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| US Patent
| 1.23 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
US Patent
| Assay Description
liquots of membrane preparations were thawed at RT, resuspended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KC1... |
US Patent US8921397 (2014)
BindingDB Entry DOI: 10.7270/Q2VQ31C3 |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM141779
(US8921397, 21)Show SMILES OCCC(=O)N[C@H]1CC[C@H](CCN2CCC(CC2)c2coc3ccccc23)CC1 |r,wU:9.9,wD:6.5,(10.61,0,;9.07,0,;8.3,1.33,;6.76,1.33,;5.99,2.67,;5.99,,;4.45,,;3.68,1.33,;2.14,1.33,;1.37,,;-.17,,;-.94,-1.33,;-2.48,-1.33,;-3.25,-2.67,;-4.79,-2.67,;-5.56,-1.33,;-4.79,,;-3.25,,;-7.1,-1.33,;-8,-2.58,;-9.47,-2.1,;-9.47,-.56,;-10.61,.47,;-10.29,1.97,;-8.83,2.45,;-7.68,1.42,;-8,-.09,;2.14,-1.33,;3.68,-1.33,)| Show InChI InChI=1S/C24H34N2O3/c27-16-12-24(28)25-20-7-5-18(6-8-20)9-13-26-14-10-19(11-15-26)22-17-29-23-4-2-1-3-21(22)23/h1-4,17-20,27H,5-16H2,(H,25,28)/t18-,20- | PDB
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| PC cid
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| US Patent
| 1.27 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
US Patent
| Assay Description
liquots of membrane preparations were thawed at RT, resuspended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KC1... |
US Patent US8921397 (2014)
BindingDB Entry DOI: 10.7270/Q2VQ31C3 |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM141839
(US8921397, 81)Show SMILES CCc1ccc(cc1)C(=O)N[C@H]1CC[C@H](CCN2CCC(CC2)c2coc3ccccc23)CC1 |r,wU:14.15,wD:11.11,(12.15,,;11.38,1.33,;9.84,1.33,;9.07,,;7.53,,;6.76,1.33,;7.53,2.67,;9.07,2.67,;5.22,1.33,;4.45,2.67,;4.45,,;2.91,,;2.14,1.33,;.6,1.33,;-.17,,;-1.71,,;-2.48,-1.33,;-4.02,-1.33,;-4.79,-2.67,;-6.33,-2.67,;-7.1,-1.33,;-6.33,,;-4.79,,;-8.64,-1.33,;-9.54,-2.58,;-11.01,-2.1,;-11.01,-.56,;-12.15,.47,;-11.83,1.97,;-10.37,2.45,;-9.22,1.42,;-9.54,-.09,;.6,-1.33,;2.14,-1.33,)| Show InChI InChI=1S/C30H38N2O2/c1-2-22-7-11-25(12-8-22)30(33)31-26-13-9-23(10-14-26)15-18-32-19-16-24(17-20-32)28-21-34-29-6-4-3-5-27(28)29/h3-8,11-12,21,23-24,26H,2,9-10,13-20H2,1H3,(H,31,33)/t23-,26- | PDB
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| US Patent
| 1.33 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
US Patent
| Assay Description
liquots of membrane preparations were thawed at RT, resuspended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KC1... |
US Patent US8921397 (2014)
BindingDB Entry DOI: 10.7270/Q2VQ31C3 |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM141767
(US8921397, 9)Show SMILES O=C(N[C@H]1CC[C@H](CCN2CCC(CC2)c2coc3ccccc23)CC1)c1ccccc1 |r,wU:6.6,wD:3.2,(5.61,2.67,;6.38,1.33,;5.61,,;4.07,,;3.3,1.33,;1.76,1.33,;.99,,;-.55,,;-1.32,-1.33,;-2.86,-1.33,;-3.63,-2.67,;-5.17,-2.67,;-5.94,-1.33,;-5.17,,;-3.63,,;-7.48,-1.33,;-8.39,-2.58,;-9.85,-2.1,;-9.85,-.56,;-11,.47,;-10.68,1.97,;-9.21,2.45,;-8.07,1.42,;-8.39,-.09,;1.76,-1.33,;3.3,-1.33,;7.92,1.33,;8.69,,;10.23,,;11,1.33,;10.23,2.67,;8.69,2.67,)| Show InChI InChI=1S/C28H34N2O2/c31-28(23-6-2-1-3-7-23)29-24-12-10-21(11-13-24)14-17-30-18-15-22(16-19-30)26-20-32-27-9-5-4-8-25(26)27/h1-9,20-22,24H,10-19H2,(H,29,31)/t21-,24- | PDB
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| US Patent
| 1.34 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
US Patent
| Assay Description
liquots of membrane preparations were thawed at RT, resuspended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KC1... |
US Patent US8921397 (2014)
BindingDB Entry DOI: 10.7270/Q2VQ31C3 |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM141765
(US8921397, 7)Show SMILES CS(=O)(=O)CC(=O)N[C@H]1CC[C@H](CCN2CCC(CC2)c2coc3ccccc23)CC1 |r,wU:11.11,wD:8.7,(9.95,-1.33,;9.18,,;10.51,.77,;7.84,-.77,;8.41,1.33,;6.87,1.33,;6.1,2.67,;6.1,,;4.56,,;3.79,1.33,;2.25,1.33,;1.48,,;-.06,,;-.83,-1.33,;-2.37,-1.33,;-3.14,-2.67,;-4.68,-2.67,;-5.45,-1.33,;-4.68,,;-3.14,,;-6.99,-1.33,;-7.9,-2.58,;-9.36,-2.1,;-9.36,-.56,;-10.51,.47,;-10.19,1.97,;-8.72,2.45,;-7.58,1.42,;-7.9,-.09,;2.25,-1.33,;3.79,-1.33,)| Show InChI InChI=1S/C24H34N2O4S/c1-31(28,29)17-24(27)25-20-8-6-18(7-9-20)10-13-26-14-11-19(12-15-26)22-16-30-23-5-3-2-4-21(22)23/h2-5,16,18-20H,6-15,17H2,1H3,(H,25,27)/t18-,20- | PDB
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| US Patent
| 1.45 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
US Patent
| Assay Description
liquots of membrane preparations were thawed at RT, resuspended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KC1... |
US Patent US8921397 (2014)
BindingDB Entry DOI: 10.7270/Q2VQ31C3 |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM141810
(US8921397, 52)Show SMILES COC(CC(=O)N[C@H]1CC[C@H](CCN2CCC(CC2)c2coc3ccccc23)CC1)OC |r,wU:10.10,wD:7.6,(11,1.33,;10.23,,;8.69,,;7.92,1.33,;6.38,1.33,;5.61,2.67,;5.61,,;4.07,,;3.3,1.33,;1.76,1.33,;.99,,;-.55,,;-1.32,-1.33,;-2.86,-1.33,;-3.63,,;-5.17,,;-5.94,-1.33,;-5.17,-2.67,;-3.63,-2.67,;-7.48,-1.33,;-8.39,-2.58,;-9.85,-2.1,;-9.85,-.56,;-11,.47,;-10.68,1.97,;-9.21,2.45,;-8.07,1.42,;-8.39,-.09,;1.76,-1.33,;3.3,-1.33,;7.92,-1.33,;8.69,-2.67,)| Show InChI InChI=1S/C26H38N2O4/c1-30-26(31-2)17-25(29)27-21-9-7-19(8-10-21)11-14-28-15-12-20(13-16-28)23-18-32-24-6-4-3-5-22(23)24/h3-6,18-21,26H,7-17H2,1-2H3,(H,27,29)/t19-,21- | PDB
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| US Patent
| 1.46 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
US Patent
| Assay Description
liquots of membrane preparations were thawed at RT, resuspended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KC1... |
US Patent US8921397 (2014)
BindingDB Entry DOI: 10.7270/Q2VQ31C3 |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM141769
(US8921397, 11)Show SMILES OCC(=O)N[C@H]1CC[C@H](CCN2CCC(CC2)c2coc3ccccc23)CC1 |r,wU:8.8,wD:5.4,(9.84,,;9.07,1.33,;7.53,1.33,;6.76,2.67,;6.76,,;5.22,,;4.45,1.33,;2.91,1.33,;2.14,,;.6,,;-.17,-1.33,;-1.71,-1.33,;-2.48,-2.67,;-4.02,-2.67,;-4.79,-1.33,;-4.02,,;-2.48,,;-6.33,-1.33,;-7.23,-2.58,;-8.7,-2.1,;-8.7,-.56,;-9.84,.47,;-9.52,1.97,;-8.06,2.45,;-6.91,1.42,;-7.23,-.09,;2.91,-1.33,;4.45,-1.33,)| Show InChI InChI=1S/C23H32N2O3/c26-15-23(27)24-19-7-5-17(6-8-19)9-12-25-13-10-18(11-14-25)21-16-28-22-4-2-1-3-20(21)22/h1-4,16-19,26H,5-15H2,(H,24,27)/t17-,19- | PDB
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| US Patent
| 1.47 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
US Patent
| Assay Description
liquots of membrane preparations were thawed at RT, resuspended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KC1... |
US Patent US8921397 (2014)
BindingDB Entry DOI: 10.7270/Q2VQ31C3 |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM141780
(US8921397, 22)Show SMILES OC1(CC1)C(=O)N[C@H]1CC[C@H](CCN2CCC(CC2)c2coc3ccccc23)CC1 |r,wU:10.11,wD:7.7,(9.48,2.67,;8.71,1.33,;9.11,-.15,;10.2,.94,;7.17,1.33,;6.4,2.67,;6.4,,;4.86,,;4.09,1.33,;2.55,1.33,;1.78,,;.24,,;-.53,-1.33,;-2.07,-1.33,;-2.84,-2.67,;-4.38,-2.67,;-5.15,-1.33,;-4.38,,;-2.84,,;-6.69,-1.33,;-7.59,-2.58,;-9.06,-2.1,;-9.06,-.56,;-10.2,.47,;-9.88,1.97,;-8.42,2.45,;-7.27,1.42,;-7.59,-.09,;2.55,-1.33,;4.09,-1.33,)| Show InChI InChI=1S/C25H34N2O3/c28-24(25(29)12-13-25)26-20-7-5-18(6-8-20)9-14-27-15-10-19(11-16-27)22-17-30-23-4-2-1-3-21(22)23/h1-4,17-20,29H,5-16H2,(H,26,28)/t18-,20- | PDB
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| PC cid
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| US Patent
| 1.48 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
US Patent
| Assay Description
liquots of membrane preparations were thawed at RT, resuspended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KC1... |
US Patent US8921397 (2014)
BindingDB Entry DOI: 10.7270/Q2VQ31C3 |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM141834
(US8921397, 76)Show SMILES O=C(CC1COC1)N[C@H]1CC[C@H](CCN2CCC(CC2)c2coc3ccccc23)CC1 |r,wU:11.12,wD:8.8,(6.02,2.67,;6.79,1.33,;8.33,1.33,;9.1,,;8.7,-1.49,;10.19,-1.89,;10.59,-.4,;6.02,,;4.48,,;3.71,1.33,;2.17,1.33,;1.4,,;-.14,,;-.91,-1.33,;-2.45,-1.33,;-3.22,-2.67,;-4.76,-2.67,;-5.53,-1.33,;-4.76,,;-3.22,,;-7.07,-1.33,;-7.98,-2.58,;-9.44,-2.1,;-9.44,-.56,;-10.59,.47,;-10.27,1.97,;-8.8,2.45,;-7.66,1.42,;-7.98,-.09,;2.17,-1.33,;3.71,-1.33,)| Show InChI InChI=1S/C26H36N2O3/c29-26(15-20-16-30-17-20)27-22-7-5-19(6-8-22)9-12-28-13-10-21(11-14-28)24-18-31-25-4-2-1-3-23(24)25/h1-4,18-22H,5-17H2,(H,27,29)/t19-,22- | PDB
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| PC cid
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| US Patent
| 1.64 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
US Patent
| Assay Description
liquots of membrane preparations were thawed at RT, resuspended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KC1... |
US Patent US8921397 (2014)
BindingDB Entry DOI: 10.7270/Q2VQ31C3 |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM141832
(US8921397, 74)Show SMILES O=C(Cc1ccc2OCOc2c1)N[C@H]1CC[C@H](CCN2CCC(CC2)c2coc3ccccc23)CC1 |r,wU:16.18,wD:13.14,(4.77,3.24,;5.54,1.91,;7.08,1.91,;7.85,.57,;7.08,-.76,;7.85,-2.09,;9.39,-2.09,;10.42,-3.24,;11.83,-2.61,;11.67,-1.08,;10.16,-.76,;9.39,.57,;4.77,.57,;3.23,.57,;2.46,1.91,;.92,1.91,;.15,.57,;-1.39,.57,;-2.16,-.76,;-3.7,-.76,;-4.47,.57,;-6.01,.57,;-6.78,-.76,;-6.01,-2.09,;-4.47,-2.09,;-8.32,-.76,;-9.22,-2.01,;-10.69,-1.53,;-10.69,.01,;-11.83,1.04,;-11.51,2.55,;-10.05,3.02,;-8.9,1.99,;-9.22,.48,;.92,-.76,;2.46,-.76,)| Show InChI InChI=1S/C30H36N2O4/c33-30(18-22-7-10-28-29(17-22)36-20-35-28)31-24-8-5-21(6-9-24)11-14-32-15-12-23(13-16-32)26-19-34-27-4-2-1-3-25(26)27/h1-4,7,10,17,19,21,23-24H,5-6,8-9,11-16,18,20H2,(H,31,33)/t21-,24- | PDB
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| US Patent
| 1.66 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
US Patent
| Assay Description
liquots of membrane preparations were thawed at RT, resuspended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KC1... |
US Patent US8921397 (2014)
BindingDB Entry DOI: 10.7270/Q2VQ31C3 |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM141791
(US8921397, 33)Show SMILES CCCC(=O)N[C@H]1CC[C@H](CCN2CCC(CC2)c2coc3ccccc23)CC1 |r,wU:9.9,wD:6.5,(10.61,,;9.07,,;8.3,1.33,;6.76,1.33,;5.99,2.67,;5.99,,;4.45,,;3.68,1.33,;2.14,1.33,;1.37,,;-.17,,;-.94,-1.33,;-2.48,-1.33,;-3.25,-2.67,;-4.79,-2.67,;-5.56,-1.33,;-4.79,,;-3.25,,;-7.1,-1.33,;-8,-2.58,;-9.47,-2.1,;-9.47,-.56,;-10.61,.47,;-10.29,1.97,;-8.83,2.45,;-7.68,1.42,;-8,-.09,;2.14,-1.33,;3.68,-1.33,)| Show InChI InChI=1S/C25H36N2O2/c1-2-5-25(28)26-21-10-8-19(9-11-21)12-15-27-16-13-20(14-17-27)23-18-29-24-7-4-3-6-22(23)24/h3-4,6-7,18-21H,2,5,8-17H2,1H3,(H,26,28)/t19-,21- | PDB
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| US Patent
| 1.71 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
US Patent
| Assay Description
liquots of membrane preparations were thawed at RT, resuspended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KC1... |
US Patent US8921397 (2014)
BindingDB Entry DOI: 10.7270/Q2VQ31C3 |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM141772
(US8921397, 14)Show SMILES CC(C)C(=O)N[C@H]1CC[C@H](CCN2CCC(CC2)c2coc3ccccc23)CC1 |r,wU:9.9,wD:6.5,(9.84,,;9.07,1.33,;9.84,2.67,;7.53,1.33,;6.76,2.67,;6.76,,;5.22,,;4.45,1.33,;2.91,1.33,;2.14,,;.6,,;-.17,-1.33,;-1.71,-1.33,;-2.48,-2.67,;-4.02,-2.67,;-4.79,-1.33,;-4.02,,;-2.48,,;-6.33,-1.33,;-7.23,-2.58,;-8.7,-2.1,;-8.7,-.56,;-9.84,.47,;-9.52,1.97,;-8.06,2.45,;-6.91,1.42,;-7.23,-.09,;2.91,-1.33,;4.45,-1.33,)| Show InChI InChI=1S/C25H36N2O2/c1-18(2)25(28)26-21-9-7-19(8-10-21)11-14-27-15-12-20(13-16-27)23-17-29-24-6-4-3-5-22(23)24/h3-6,17-21H,7-16H2,1-2H3,(H,26,28)/t19-,21- | PDB
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| US Patent
| 1.78 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
US Patent
| Assay Description
liquots of membrane preparations were thawed at RT, resuspended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KC1... |
US Patent US8921397 (2014)
BindingDB Entry DOI: 10.7270/Q2VQ31C3 |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM141812
(US8921397, 54)Show SMILES C\C=C\CC(=O)N[C@H]1CC[C@H](CCN2CCC(CC2)c2coc3ccccc23)CC1 |r,wU:10.10,wD:7.6,(11,-1.33,;10.23,,;8.69,,;7.92,1.33,;6.38,1.33,;5.61,2.67,;5.61,,;4.07,,;3.3,1.33,;1.76,1.33,;.99,,;-.55,,;-1.32,-1.33,;-2.86,-1.33,;-3.63,,;-5.17,,;-5.94,-1.33,;-5.17,-2.67,;-3.63,-2.67,;-7.48,-1.33,;-8.39,-2.58,;-9.85,-2.1,;-9.85,-.56,;-11,.47,;-10.68,1.97,;-9.21,2.45,;-8.07,1.42,;-8.39,-.09,;1.76,-1.33,;3.3,-1.33,)| Show InChI InChI=1S/C26H36N2O2/c1-2-3-8-26(29)27-22-11-9-20(10-12-22)13-16-28-17-14-21(15-18-28)24-19-30-25-7-5-4-6-23(24)25/h2-7,19-22H,8-18H2,1H3,(H,27,29)/b3-2+/t20-,22- | PDB
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| US Patent
| 1.81 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
US Patent
| Assay Description
liquots of membrane preparations were thawed at RT, resuspended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KC1... |
US Patent US8921397 (2014)
BindingDB Entry DOI: 10.7270/Q2VQ31C3 |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM141778
(US8921397, 20)Show SMILES O=C(N[C@H]1CC[C@H](CCN2CCC(CC2)c2coc3ccccc23)CC1)C1CCC1 |r,wU:6.6,wD:3.2,(6.06,2.67,;6.83,1.33,;6.06,,;4.52,,;3.75,1.33,;2.21,1.33,;1.44,,;-.1,,;-.87,-1.33,;-2.41,-1.33,;-3.18,-2.67,;-4.72,-2.67,;-5.49,-1.33,;-4.72,,;-3.18,,;-7.03,-1.33,;-7.94,-2.58,;-9.4,-2.1,;-9.4,-.56,;-10.55,.47,;-10.23,1.97,;-8.76,2.45,;-7.62,1.42,;-7.94,-.09,;2.21,-1.33,;3.75,-1.33,;8.37,1.33,;9.46,2.42,;10.55,1.33,;9.46,.24,)| Show InChI InChI=1S/C26H36N2O2/c29-26(21-4-3-5-21)27-22-10-8-19(9-11-22)12-15-28-16-13-20(14-17-28)24-18-30-25-7-2-1-6-23(24)25/h1-2,6-7,18-22H,3-5,8-17H2,(H,27,29)/t19-,22- | PDB
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| PC cid
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| US Patent
| 1.85 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
US Patent
| Assay Description
liquots of membrane preparations were thawed at RT, resuspended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KC1... |
US Patent US8921397 (2014)
BindingDB Entry DOI: 10.7270/Q2VQ31C3 |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM141773
(US8921397, 15)Show SMILES CC(C)CC(=O)N[C@H]1CC[C@H](CCN2CCC(CC2)c2coc3ccccc23)CC1 |r,wU:10.10,wD:7.6,(10.61,,;9.07,,;8.3,-1.33,;8.3,1.33,;6.76,1.33,;5.99,2.67,;5.99,,;4.45,,;3.68,1.33,;2.14,1.33,;1.37,,;-.17,,;-.94,-1.33,;-2.48,-1.33,;-3.25,-2.67,;-4.79,-2.67,;-5.56,-1.33,;-4.79,,;-3.25,,;-7.1,-1.33,;-8,-2.58,;-9.47,-2.1,;-9.47,-.56,;-10.61,.47,;-10.29,1.97,;-8.83,2.45,;-7.68,1.42,;-8,-.09,;2.14,-1.33,;3.68,-1.33,)| Show InChI InChI=1S/C26H38N2O2/c1-19(2)17-26(29)27-22-9-7-20(8-10-22)11-14-28-15-12-21(13-16-28)24-18-30-25-6-4-3-5-23(24)25/h3-6,18-22H,7-17H2,1-2H3,(H,27,29)/t20-,22- | PDB
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| US Patent
| 1.94 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
US Patent
| Assay Description
liquots of membrane preparations were thawed at RT, resuspended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KC1... |
US Patent US8921397 (2014)
BindingDB Entry DOI: 10.7270/Q2VQ31C3 |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM141766
(US8921397, 8)Show SMILES O=C(CC1COCCO1)N[C@H]1CC[C@H](CCN2CCC(CC2)c2coc3ccccc23)CC1 |r,wU:13.14,wD:10.10,(5.61,2.67,;6.38,1.33,;7.92,1.33,;8.69,,;10.23,,;11,-1.33,;10.23,-2.67,;8.69,-2.67,;7.92,-1.33,;5.61,,;4.07,,;3.3,1.33,;1.76,1.33,;.99,,;-.55,,;-1.32,-1.33,;-2.86,-1.33,;-3.63,-2.67,;-5.17,-2.67,;-5.94,-1.33,;-5.17,,;-3.63,,;-7.48,-1.33,;-8.39,-2.58,;-9.85,-2.1,;-9.85,-.56,;-11,.47,;-10.68,1.97,;-9.21,2.45,;-8.07,1.42,;-8.39,-.09,;1.76,-1.33,;3.3,-1.33,)| Show InChI InChI=1S/C27H38N2O4/c30-27(17-23-18-31-15-16-32-23)28-22-7-5-20(6-8-22)9-12-29-13-10-21(11-14-29)25-19-33-26-4-2-1-3-24(25)26/h1-4,19-23H,5-18H2,(H,28,30)/t20-,22-,23? | PDB
UniProtKB/SwissProt
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| PC cid
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| US Patent
| 2.02 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
US Patent
| Assay Description
liquots of membrane preparations were thawed at RT, resuspended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KC1... |
US Patent US8921397 (2014)
BindingDB Entry DOI: 10.7270/Q2VQ31C3 |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 2A
(Homo sapiens (Human)) | BDBM141766
(US8921397, 8)Show SMILES O=C(CC1COCCO1)N[C@H]1CC[C@H](CCN2CCC(CC2)c2coc3ccccc23)CC1 |r,wU:13.14,wD:10.10,(5.61,2.67,;6.38,1.33,;7.92,1.33,;8.69,,;10.23,,;11,-1.33,;10.23,-2.67,;8.69,-2.67,;7.92,-1.33,;5.61,,;4.07,,;3.3,1.33,;1.76,1.33,;.99,,;-.55,,;-1.32,-1.33,;-2.86,-1.33,;-3.63,-2.67,;-5.17,-2.67,;-5.94,-1.33,;-5.17,,;-3.63,,;-7.48,-1.33,;-8.39,-2.58,;-9.85,-2.1,;-9.85,-.56,;-11,.47,;-10.68,1.97,;-9.21,2.45,;-8.07,1.42,;-8.39,-.09,;1.76,-1.33,;3.3,-1.33,)| Show InChI InChI=1S/C27H38N2O4/c30-27(17-23-18-31-15-16-32-23)28-22-7-5-20(6-8-22)9-12-29-13-10-21(11-14-29)25-19-33-26-4-2-1-3-24(25)26/h1-4,19-23H,5-18H2,(H,28,30)/t20-,22-,23? | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
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| PC cid
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| US Patent
| 2.04 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
US Patent
| Assay Description
liquots of membrane preparations were thawed at RT, resuspended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KC1... |
US Patent US8921397 (2014)
BindingDB Entry DOI: 10.7270/Q2VQ31C3 |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM141806
(US8921397, 48)Show SMILES O=C(CC1CCC1)N[C@H]1CC[C@H](CCN2CCC(CC2)c2coc3ccccc23)CC1 |r,wU:11.12,wD:8.8,(6.02,2.67,;6.79,1.33,;8.33,1.33,;9.1,,;8.7,-1.49,;10.19,-1.89,;10.59,-.4,;6.02,,;4.48,,;3.71,1.33,;2.17,1.33,;1.4,,;-.14,,;-.91,-1.33,;-2.45,-1.33,;-3.22,,;-4.76,,;-5.53,-1.33,;-4.76,-2.67,;-3.22,-2.67,;-7.07,-1.33,;-7.98,-2.58,;-9.44,-2.1,;-9.44,-.56,;-10.59,.47,;-10.27,1.97,;-8.8,2.45,;-7.66,1.42,;-7.98,-.09,;2.17,-1.33,;3.71,-1.33,)| Show InChI InChI=1S/C27H38N2O2/c30-27(18-21-4-3-5-21)28-23-10-8-20(9-11-23)12-15-29-16-13-22(14-17-29)25-19-31-26-7-2-1-6-24(25)26/h1-2,6-7,19-23H,3-5,8-18H2,(H,28,30)/t20-,23- | PDB
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| PC cid
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| US Patent
| 2.05 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
US Patent
| Assay Description
liquots of membrane preparations were thawed at RT, resuspended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KC1... |
US Patent US8921397 (2014)
BindingDB Entry DOI: 10.7270/Q2VQ31C3 |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM141813
(US8921397, 55)Show SMILES CC#CC(=O)N[C@H]1CC[C@H](CCN2CCC(CC2)c2coc3ccccc23)CC1 |r,wU:9.9,wD:6.5,(11,1.33,;9.46,1.33,;7.92,1.33,;6.38,1.33,;5.61,2.67,;5.61,,;4.07,,;3.3,1.33,;1.76,1.33,;.99,,;-.55,,;-1.32,-1.33,;-2.86,-1.33,;-3.63,,;-5.17,,;-5.94,-1.33,;-5.17,-2.67,;-3.63,-2.67,;-7.48,-1.33,;-8.39,-2.58,;-9.85,-2.1,;-9.85,-.56,;-11,.47,;-10.68,1.97,;-9.21,2.45,;-8.07,1.42,;-8.39,-.09,;1.76,-1.33,;3.3,-1.33,)| Show InChI InChI=1S/C25H32N2O2/c1-2-5-25(28)26-21-10-8-19(9-11-21)12-15-27-16-13-20(14-17-27)23-18-29-24-7-4-3-6-22(23)24/h3-4,6-7,18-21H,8-17H2,1H3,(H,26,28)/t19-,21- | PDB
UniProtKB/SwissProt
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| PC cid
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| US Patent
| 2.09 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
US Patent
| Assay Description
liquots of membrane preparations were thawed at RT, resuspended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KC1... |
US Patent US8921397 (2014)
BindingDB Entry DOI: 10.7270/Q2VQ31C3 |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM141829
(US8921397, 71)Show SMILES CC(C)(C)Oc1ccc(cc1)C(=O)N[C@H]1CC[C@H](CCN2CCC(CC2)c2coc3ccccc23)CC1 |r,wU:17.18,wD:14.14,(10.15,-.77,;11.49,0,;12.82,.77,;12.26,-1.33,;10.72,1.33,;9.18,1.33,;8.41,,;6.87,,;6.1,1.33,;6.87,2.67,;8.41,2.67,;4.56,1.33,;3.79,2.67,;3.79,,;2.25,,;1.48,1.33,;-.06,1.33,;-.83,,;-2.37,,;-3.14,-1.33,;-4.68,-1.33,;-5.45,,;-6.99,,;-7.76,-1.33,;-6.99,-2.67,;-5.45,-2.67,;-9.3,-1.33,;-10.21,-2.58,;-11.67,-2.1,;-11.67,-.56,;-12.82,.47,;-12.5,1.97,;-11.03,2.45,;-9.89,1.42,;-10.21,-.09,;-.06,-1.33,;1.48,-1.33,)| Show InChI InChI=1S/C32H42N2O3/c1-32(2,3)37-27-14-10-25(11-15-27)31(35)33-26-12-8-23(9-13-26)16-19-34-20-17-24(18-21-34)29-22-36-30-7-5-4-6-28(29)30/h4-7,10-11,14-15,22-24,26H,8-9,12-13,16-21H2,1-3H3,(H,33,35)/t23-,26- | PDB
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| 2.14 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
US Patent
| Assay Description
liquots of membrane preparations were thawed at RT, resuspended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KC1... |
US Patent US8921397 (2014)
BindingDB Entry DOI: 10.7270/Q2VQ31C3 |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 2A
(Homo sapiens (Human)) | BDBM141842
(US8921397, 84)Show SMILES O=C(N[C@H]1CC[C@H](CCN2CCC(CC2)c2coc3ccccc23)CC1)c1ccc(cc1)C1CC1 |r,wU:6.6,wD:3.2,(4.17,2.67,;4.94,1.33,;4.17,,;2.63,,;1.86,1.33,;.32,1.33,;-.45,,;-1.99,,;-2.76,-1.33,;-4.3,-1.33,;-5.07,-2.67,;-6.61,-2.67,;-7.38,-1.33,;-6.61,,;-5.07,,;-8.92,-1.33,;-9.82,-2.58,;-11.29,-2.1,;-11.29,-.56,;-12.43,.47,;-12.11,1.97,;-10.65,2.45,;-9.5,1.42,;-9.82,-.09,;.32,-1.33,;1.86,-1.33,;6.48,1.33,;7.25,,;8.79,,;9.56,1.33,;8.79,2.67,;7.25,2.67,;11.1,1.33,;12.43,.56,;12.43,2.1,)| Show InChI InChI=1S/C31H38N2O2/c34-31(26-11-9-24(10-12-26)23-7-8-23)32-27-13-5-22(6-14-27)15-18-33-19-16-25(17-20-33)29-21-35-30-4-2-1-3-28(29)30/h1-4,9-12,21-23,25,27H,5-8,13-20H2,(H,32,34)/t22-,27- | PDB
MMDB
Reactome pathway
KEGG
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| PC cid
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| US Patent
| 2.15 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
US Patent
| Assay Description
liquots of membrane preparations were thawed at RT, resuspended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KC1... |
US Patent US8921397 (2014)
BindingDB Entry DOI: 10.7270/Q2VQ31C3 |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM141808
(US8921397, 50)Show SMILES FC(F)(F)c1ccc(cc1)C(=O)N[C@H]1CC[C@H](CCN2CCC(CC2)c2coc3ccccc23)CC1 |r,wU:16.17,wD:13.13,(11,2.77,;11,1.23,;11,-.31,;12.54,1.23,;9.46,1.23,;8.69,2.56,;7.15,2.56,;6.38,1.23,;7.15,-.1,;8.69,-.1,;4.84,1.23,;4.07,2.56,;4.07,-.1,;2.53,-.1,;1.76,1.23,;.22,1.23,;-.55,-.1,;-2.09,-.1,;-2.86,-1.44,;-4.4,-1.44,;-5.17,-.1,;-6.71,-.1,;-7.48,-1.44,;-6.71,-2.77,;-5.17,-2.77,;-9.02,-1.44,;-9.93,-2.68,;-11.39,-2.21,;-11.39,-.67,;-12.54,.36,;-12.22,1.87,;-10.75,2.35,;-9.61,1.32,;-9.93,-.19,;.22,-1.44,;1.76,-1.44,)| Show InChI InChI=1S/C29H33F3N2O2/c30-29(31,32)23-9-7-22(8-10-23)28(35)33-24-11-5-20(6-12-24)13-16-34-17-14-21(15-18-34)26-19-36-27-4-2-1-3-25(26)27/h1-4,7-10,19-21,24H,5-6,11-18H2,(H,33,35)/t20-,24- | PDB
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| PC cid
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| US Patent
| 2.21 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
US Patent
| Assay Description
liquots of membrane preparations were thawed at RT, resuspended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KC1... |
US Patent US8921397 (2014)
BindingDB Entry DOI: 10.7270/Q2VQ31C3 |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM141815
(US8921397, 57)Show SMILES CCCCC(=O)N[C@H]1CC[C@H](CCN2CCC(CC2)c2coc3ccccc23)CC1 |r,wU:10.10,wD:7.6,(11,-1.33,;10.23,,;8.69,,;7.92,1.33,;6.38,1.33,;5.61,2.67,;5.61,,;4.07,,;3.3,1.33,;1.76,1.33,;.99,,;-.55,,;-1.32,-1.33,;-2.86,-1.33,;-3.63,,;-5.17,,;-5.94,-1.33,;-5.17,-2.67,;-3.63,-2.67,;-7.48,-1.33,;-8.39,-2.58,;-9.85,-2.1,;-9.85,-.56,;-11,.47,;-10.68,1.97,;-9.21,2.45,;-8.07,1.42,;-8.39,-.09,;1.76,-1.33,;3.3,-1.33,)| Show InChI InChI=1S/C26H38N2O2/c1-2-3-8-26(29)27-22-11-9-20(10-12-22)13-16-28-17-14-21(15-18-28)24-19-30-25-7-5-4-6-23(24)25/h4-7,19-22H,2-3,8-18H2,1H3,(H,27,29)/t20-,22- | PDB
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| US Patent
| 2.21 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
US Patent
| Assay Description
liquots of membrane preparations were thawed at RT, resuspended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KC1... |
US Patent US8921397 (2014)
BindingDB Entry DOI: 10.7270/Q2VQ31C3 |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM141775
(US8921397, 17)Show SMILES O=C(N[C@H]1CC[C@H](CCN2CCC(CC2)c2coc3ccccc23)CC1)C1CCOC1 |r,wU:6.6,wD:3.2,(5.96,2.67,;6.73,1.33,;5.96,,;4.42,,;3.65,1.33,;2.11,1.33,;1.34,,;-.2,,;-.97,-1.33,;-2.51,-1.33,;-3.28,-2.67,;-4.82,-2.67,;-5.59,-1.33,;-4.82,,;-3.28,,;-7.13,-1.33,;-8.03,-2.58,;-9.5,-2.1,;-9.5,-.56,;-10.64,.47,;-10.32,1.97,;-8.86,2.45,;-7.71,1.42,;-8.03,-.09,;2.11,-1.33,;3.65,-1.33,;8.27,1.33,;9.18,.09,;10.64,.56,;10.64,2.1,;9.18,2.58,)| Show InChI InChI=1S/C26H36N2O3/c29-26(21-12-16-30-17-21)27-22-7-5-19(6-8-22)9-13-28-14-10-20(11-15-28)24-18-31-25-4-2-1-3-23(24)25/h1-4,18-22H,5-17H2,(H,27,29)/t19-,21?,22- | PDB
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| US Patent
| 2.22 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
US Patent
| Assay Description
liquots of membrane preparations were thawed at RT, resuspended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KC1... |
US Patent US8921397 (2014)
BindingDB Entry DOI: 10.7270/Q2VQ31C3 |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM141783
(US8921397, 25)Show SMILES O=C(CC1CC1)N[C@H]1CC[C@H](CCN2CCC(CC2)c2coc3ccccc23)CC1 |r,wU:10.11,wD:7.7,(6.1,2.67,;6.87,1.33,;8.41,1.33,;9.18,0,;9.18,-1.54,;10.51,-.77,;6.1,,;4.56,,;3.79,1.33,;2.25,1.33,;1.48,,;-.06,,;-.83,-1.33,;-2.37,-1.33,;-3.14,-2.67,;-4.68,-2.67,;-5.45,-1.33,;-4.68,,;-3.14,,;-6.99,-1.33,;-7.9,-2.58,;-9.36,-2.1,;-9.36,-.56,;-10.51,.47,;-10.19,1.97,;-8.72,2.45,;-7.58,1.42,;-7.9,-.09,;2.25,-1.33,;3.79,-1.33,)| Show InChI InChI=1S/C26H36N2O2/c29-26(17-20-5-6-20)27-22-9-7-19(8-10-22)11-14-28-15-12-21(13-16-28)24-18-30-25-4-2-1-3-23(24)25/h1-4,18-22H,5-17H2,(H,27,29)/t19-,22- | PDB
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| US Patent
| 2.24 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
US Patent
| Assay Description
liquots of membrane preparations were thawed at RT, resuspended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KC1... |
US Patent US8921397 (2014)
BindingDB Entry DOI: 10.7270/Q2VQ31C3 |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM141805
(US8921397, 47)Show SMILES CC[C@H](O)CC(=O)N[C@H]1CC[C@H](CCN2CCC(CC2)c2coc3ccccc23)CC1 |r,wU:11.11,wD:8.7,2.2,(11,1.33,;10.23,,;8.69,,;7.92,-1.33,;7.92,1.33,;6.38,1.33,;5.61,2.67,;5.61,,;4.07,,;3.3,1.33,;1.76,1.33,;.99,,;-.55,,;-1.32,-1.33,;-2.86,-1.33,;-3.63,,;-5.17,,;-5.94,-1.33,;-5.17,-2.67,;-3.63,-2.67,;-7.48,-1.33,;-8.39,-2.58,;-9.85,-2.1,;-9.85,-.56,;-11,.47,;-10.68,1.97,;-9.21,2.45,;-8.07,1.42,;-8.39,-.09,;1.76,-1.33,;3.3,-1.33,)| Show InChI InChI=1S/C26H38N2O3/c1-2-22(29)17-26(30)27-21-9-7-19(8-10-21)11-14-28-15-12-20(13-16-28)24-18-31-25-6-4-3-5-23(24)25/h3-6,18-22,29H,2,7-17H2,1H3,(H,27,30)/t19-,21-,22-/m0/s1 | PDB
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| 2.25 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
US Patent
| Assay Description
liquots of membrane preparations were thawed at RT, resuspended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KC1... |
US Patent US8921397 (2014)
BindingDB Entry DOI: 10.7270/Q2VQ31C3 |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM141792
(US8921397, 34)Show SMILES CC(C)(O)CC(=O)N[C@H]1CC[C@H](CCN2CCC(CC2)c2coc3ccccc23)CC1 |r,wU:11.11,wD:8.7,(7.84,-.77,;9.18,,;9.95,-1.33,;10.51,.77,;8.41,1.33,;6.87,1.33,;6.1,2.67,;6.1,,;4.56,,;3.79,1.33,;2.25,1.33,;1.48,,;-.06,,;-.83,-1.33,;-2.37,-1.33,;-3.14,-2.67,;-4.68,-2.67,;-5.45,-1.33,;-4.68,,;-3.14,,;-6.99,-1.33,;-7.9,-2.58,;-9.36,-2.1,;-9.36,-.56,;-10.51,.47,;-10.19,1.97,;-8.72,2.45,;-7.58,1.42,;-7.9,-.09,;2.25,-1.33,;3.79,-1.33,)| Show InChI InChI=1S/C26H38N2O3/c1-26(2,30)17-25(29)27-21-9-7-19(8-10-21)11-14-28-15-12-20(13-16-28)23-18-31-24-6-4-3-5-22(23)24/h3-6,18-21,30H,7-17H2,1-2H3,(H,27,29)/t19-,21- | PDB
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| PC cid
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| US Patent
| 2.25 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
US Patent
| Assay Description
liquots of membrane preparations were thawed at RT, resuspended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KC1... |
US Patent US8921397 (2014)
BindingDB Entry DOI: 10.7270/Q2VQ31C3 |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 2A
(Homo sapiens (Human)) | BDBM141774
(US8921397, 16)Show SMILES CC(C)(O)C(=O)N[C@H]1CC[C@H](CCN2CCC(CC2)c2coc3ccccc23)CC1 |r,wU:10.10,wD:7.6,(10.23,1.23,;8.69,1.23,;8.69,2.77,;8.69,-.31,;7.15,1.23,;6.38,2.56,;6.38,-.1,;4.84,-.1,;4.07,1.23,;2.53,1.23,;1.76,-.1,;.22,-.1,;-.55,-1.44,;-2.09,-1.44,;-2.86,-2.77,;-4.4,-2.77,;-5.17,-1.44,;-4.4,-.1,;-2.86,-.1,;-6.71,-1.44,;-7.62,-2.68,;-9.08,-2.21,;-9.08,-.67,;-10.23,.36,;-9.91,1.87,;-8.44,2.35,;-7.3,1.32,;-7.62,-.19,;2.53,-1.44,;4.07,-1.44,)| Show InChI InChI=1S/C25H36N2O3/c1-25(2,29)24(28)26-20-9-7-18(8-10-20)11-14-27-15-12-19(13-16-27)22-17-30-23-6-4-3-5-21(22)23/h3-6,17-20,29H,7-16H2,1-2H3,(H,26,28)/t18-,20- | PDB
MMDB
Reactome pathway
KEGG
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| PC cid
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UniChem
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| US Patent
| 2.25 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
US Patent
| Assay Description
liquots of membrane preparations were thawed at RT, resuspended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KC1... |
US Patent US8921397 (2014)
BindingDB Entry DOI: 10.7270/Q2VQ31C3 |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM141793
(US8921397, 35)Show SMILES O[C@H](CC(=O)N[C@H]1CC[C@H](CCN2CCC(CC2)c2coc3ccccc23)CC1)C(F)(F)F |r,wU:9.9,wD:6.5,1.0,(7.53,-1.33,;8.3,,;7.53,1.33,;5.99,1.33,;5.22,2.67,;5.22,,;3.68,,;2.91,1.33,;1.37,1.33,;.6,,;-.94,,;-1.71,-1.33,;-3.25,-1.33,;-4.02,-2.67,;-5.56,-2.67,;-6.33,-1.33,;-5.56,,;-4.02,,;-7.87,-1.33,;-8.77,-2.58,;-10.24,-2.1,;-10.24,-.56,;-11.38,.47,;-11.06,1.97,;-9.6,2.45,;-8.45,1.42,;-8.77,-.09,;1.37,-1.33,;2.91,-1.33,;9.84,,;9.84,1.54,;11.38,,;9.84,-1.54,)| Show InChI InChI=1S/C25H33F3N2O3/c26-25(27,28)23(31)15-24(32)29-19-7-5-17(6-8-19)9-12-30-13-10-18(11-14-30)21-16-33-22-4-2-1-3-20(21)22/h1-4,16-19,23,31H,5-15H2,(H,29,32)/t17-,19-,23-/m1/s1 | PDB
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| 2.29 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
US Patent
| Assay Description
liquots of membrane preparations were thawed at RT, resuspended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KC1... |
US Patent US8921397 (2014)
BindingDB Entry DOI: 10.7270/Q2VQ31C3 |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM141831
(US8921397, 73)Show SMILES O=C(NC1CC[C@H](CCN2CCC(CC2)c2coc3ccccc23)CC1)c1ccc2ncccc2c1 |r,wU:6.6,(4.45,2.67,;5.22,1.33,;4.45,,;2.91,,;2.14,1.33,;.6,1.33,;-.17,,;-1.71,,;-2.48,-1.33,;-4.02,-1.33,;-4.79,,;-6.33,,;-7.1,-1.33,;-6.33,-2.67,;-4.79,-2.67,;-8.64,-1.33,;-9.54,-2.58,;-11.01,-2.1,;-11.01,-.56,;-12.15,.47,;-11.83,1.97,;-10.37,2.45,;-9.22,1.42,;-9.54,-.09,;.6,-1.33,;2.14,-1.33,;6.76,1.33,;7.53,2.67,;9.07,2.67,;9.84,1.33,;11.38,1.33,;12.15,,;11.38,-1.33,;9.84,-1.33,;9.07,,;7.53,,)| Show InChI InChI=1S/C31H35N3O2/c35-31(25-9-12-29-24(20-25)4-3-16-32-29)33-26-10-7-22(8-11-26)13-17-34-18-14-23(15-19-34)28-21-36-30-6-2-1-5-27(28)30/h1-6,9,12,16,20-23,26H,7-8,10-11,13-15,17-19H2,(H,33,35)/t22-,26? | PDB
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| US Patent
| 2.42 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
US Patent
| Assay Description
liquots of membrane preparations were thawed at RT, resuspended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KC1... |
US Patent US8921397 (2014)
BindingDB Entry DOI: 10.7270/Q2VQ31C3 |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM141800
(US8921397, 42)Show SMILES CN(C)C(=O)CCC(=O)N[C@H]1CC[C@H](CCN2CCC(CC2)c2coc3ccccc23)CC1 |r,wU:13.13,wD:10.9,(9.46,2.67,;10.23,1.33,;11.77,1.33,;9.46,,;10.23,-1.33,;7.92,,;7.15,1.33,;5.61,1.33,;4.84,2.67,;4.84,,;3.3,,;2.53,1.33,;.99,1.33,;.22,,;-1.32,,;-2.09,-1.33,;-3.63,-1.33,;-4.4,-2.67,;-5.94,-2.67,;-6.71,-1.33,;-5.94,,;-4.4,,;-8.25,-1.33,;-9.16,-2.58,;-10.62,-2.1,;-10.62,-.56,;-11.77,.47,;-11.45,1.97,;-9.98,2.45,;-8.84,1.42,;-9.16,-.09,;.99,-1.33,;2.53,-1.33,)| Show InChI InChI=1S/C27H39N3O3/c1-29(2)27(32)12-11-26(31)28-22-9-7-20(8-10-22)13-16-30-17-14-21(15-18-30)24-19-33-25-6-4-3-5-23(24)25/h3-6,19-22H,7-18H2,1-2H3,(H,28,31)/t20-,22- | PDB
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| 2.43 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
US Patent
| Assay Description
liquots of membrane preparations were thawed at RT, resuspended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KC1... |
US Patent US8921397 (2014)
BindingDB Entry DOI: 10.7270/Q2VQ31C3 |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 2A
(Homo sapiens (Human)) | BDBM141761
(US8921397, 3)Show SMILES O=C(N[C@H]1CC[C@H](CCN2CCC(CC2)c2coc3ccccc23)CC1)C1CCOCC1 |r,wU:6.6,wD:3.2,(5.61,2.67,;6.38,1.33,;5.61,,;4.07,,;3.3,1.33,;1.76,1.33,;.99,,;-.55,,;-1.32,-1.33,;-2.86,-1.33,;-3.63,-2.67,;-5.17,-2.67,;-5.94,-1.33,;-5.17,,;-3.63,,;-7.48,-1.33,;-8.39,-2.58,;-9.85,-2.1,;-9.85,-.56,;-11,.47,;-10.68,1.97,;-9.21,2.45,;-8.07,1.42,;-8.39,-.09,;1.76,-1.33,;3.3,-1.33,;7.92,1.33,;8.69,,;10.23,,;11,1.33,;10.23,2.67,;8.69,2.67,)| Show InChI InChI=1S/C27H38N2O3/c30-27(22-12-17-31-18-13-22)28-23-7-5-20(6-8-23)9-14-29-15-10-21(11-16-29)25-19-32-26-4-2-1-3-24(25)26/h1-4,19-23H,5-18H2,(H,28,30)/t20-,23- | PDB
MMDB
Reactome pathway
KEGG
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| PC cid
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| US Patent
| 2.44 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
US Patent
| Assay Description
liquots of membrane preparations were thawed at RT, resuspended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KC1... |
US Patent US8921397 (2014)
BindingDB Entry DOI: 10.7270/Q2VQ31C3 |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM141804
(US8921397, 46)Show SMILES CC[C@@H](O)CC(=O)N[C@H]1CC[C@H](CCN2CCC(CC2)c2coc3ccccc23)CC1 |r,wU:11.11,2.2,wD:8.7,(11,1.33,;10.23,,;8.69,,;7.92,-1.33,;7.92,1.33,;6.38,1.33,;5.61,2.67,;5.61,,;4.07,,;3.3,1.33,;1.76,1.33,;.99,,;-.55,,;-1.32,-1.33,;-2.86,-1.33,;-3.63,,;-5.17,,;-5.94,-1.33,;-5.17,-2.67,;-3.63,-2.67,;-7.48,-1.33,;-8.39,-2.58,;-9.85,-2.1,;-9.85,-.56,;-11,.47,;-10.68,1.97,;-9.21,2.45,;-8.07,1.42,;-8.39,-.09,;1.76,-1.33,;3.3,-1.33,)| Show InChI InChI=1S/C26H38N2O3/c1-2-22(29)17-26(30)27-21-9-7-19(8-10-21)11-14-28-15-12-20(13-16-28)24-18-31-25-6-4-3-5-23(24)25/h3-6,18-22,29H,2,7-17H2,1H3,(H,27,30)/t19-,21-,22-/m1/s1 | PDB
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| 2.49 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
US Patent
| Assay Description
liquots of membrane preparations were thawed at RT, resuspended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KC1... |
US Patent US8921397 (2014)
BindingDB Entry DOI: 10.7270/Q2VQ31C3 |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 2A
(Homo sapiens (Human)) | BDBM141839
(US8921397, 81)Show SMILES CCc1ccc(cc1)C(=O)N[C@H]1CC[C@H](CCN2CCC(CC2)c2coc3ccccc23)CC1 |r,wU:14.15,wD:11.11,(12.15,,;11.38,1.33,;9.84,1.33,;9.07,,;7.53,,;6.76,1.33,;7.53,2.67,;9.07,2.67,;5.22,1.33,;4.45,2.67,;4.45,,;2.91,,;2.14,1.33,;.6,1.33,;-.17,,;-1.71,,;-2.48,-1.33,;-4.02,-1.33,;-4.79,-2.67,;-6.33,-2.67,;-7.1,-1.33,;-6.33,,;-4.79,,;-8.64,-1.33,;-9.54,-2.58,;-11.01,-2.1,;-11.01,-.56,;-12.15,.47,;-11.83,1.97,;-10.37,2.45,;-9.22,1.42,;-9.54,-.09,;.6,-1.33,;2.14,-1.33,)| Show InChI InChI=1S/C30H38N2O2/c1-2-22-7-11-25(12-8-22)30(33)31-26-13-9-23(10-14-26)15-18-32-19-16-24(17-20-32)28-21-34-29-6-4-3-5-27(28)29/h3-8,11-12,21,23-24,26H,2,9-10,13-20H2,1H3,(H,31,33)/t23-,26- | PDB
MMDB
Reactome pathway
KEGG
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| PC cid
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| US Patent
| 2.53 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
US Patent
| Assay Description
liquots of membrane preparations were thawed at RT, resuspended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KC1... |
US Patent US8921397 (2014)
BindingDB Entry DOI: 10.7270/Q2VQ31C3 |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM141827
(US8921397, 69)Show SMILES Cc1ccc(cn1)C(=O)N[C@H]1CC[C@H](CCN2CCC(CC2)c2coc3ccccc23)CC1 |r,wU:13.14,wD:10.10,(11.77,1.33,;10.23,1.33,;9.46,,;7.92,,;7.15,1.33,;7.92,2.67,;9.46,2.67,;5.61,1.33,;4.84,2.67,;4.84,,;3.3,,;2.53,1.33,;.99,1.33,;.22,,;-1.32,,;-2.09,-1.33,;-3.63,-1.33,;-4.4,,;-5.94,,;-6.71,-1.33,;-5.94,-2.67,;-4.4,-2.67,;-8.25,-1.33,;-9.16,-2.58,;-10.62,-2.1,;-10.62,-.56,;-11.77,.47,;-11.45,1.97,;-9.98,2.45,;-8.84,1.42,;-9.16,-.09,;.99,-1.33,;2.53,-1.33,)| Show InChI InChI=1S/C28H35N3O2/c1-20-6-9-23(18-29-20)28(32)30-24-10-7-21(8-11-24)12-15-31-16-13-22(14-17-31)26-19-33-27-5-3-2-4-25(26)27/h2-6,9,18-19,21-22,24H,7-8,10-17H2,1H3,(H,30,32)/t21-,24- | PDB
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| US Patent
| 2.53 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
US Patent
| Assay Description
liquots of membrane preparations were thawed at RT, resuspended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KC1... |
US Patent US8921397 (2014)
BindingDB Entry DOI: 10.7270/Q2VQ31C3 |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 2A
(Homo sapiens (Human)) | BDBM141841
(US8921397, 83)Show SMILES CC(C)c1ccc(cc1)C(=O)N[C@H]1CC[C@H](CCN2CCC(CC2)c2coc3ccccc23)CC1 |r,wU:15.16,wD:12.12,(12.15,,;11.38,1.33,;12.15,2.67,;9.84,1.33,;9.07,,;7.53,,;6.76,1.33,;7.53,2.67,;9.07,2.67,;5.22,1.33,;4.45,2.67,;4.45,,;2.91,,;2.14,1.33,;.6,1.33,;-.17,,;-1.71,,;-2.48,-1.33,;-4.02,-1.33,;-4.79,-2.67,;-6.33,-2.67,;-7.1,-1.33,;-6.33,,;-4.79,,;-8.64,-1.33,;-9.54,-2.58,;-11.01,-2.1,;-11.01,-.56,;-12.15,.47,;-11.83,1.97,;-10.37,2.45,;-9.22,1.42,;-9.54,-.09,;.6,-1.33,;2.14,-1.33,)| Show InChI InChI=1S/C31H40N2O2/c1-22(2)24-9-11-26(12-10-24)31(34)32-27-13-7-23(8-14-27)15-18-33-19-16-25(17-20-33)29-21-35-30-6-4-3-5-28(29)30/h3-6,9-12,21-23,25,27H,7-8,13-20H2,1-2H3,(H,32,34)/t23-,27- | PDB
MMDB
Reactome pathway
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| US Patent
| 2.60 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
US Patent
| Assay Description
liquots of membrane preparations were thawed at RT, resuspended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KC1... |
US Patent US8921397 (2014)
BindingDB Entry DOI: 10.7270/Q2VQ31C3 |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM141828
(US8921397, 70)Show SMILES O=C(N[C@H]1CC[C@H](CCN2CCC(CC2)c2coc3ccccc23)CC1)c1ccc(cc1)C#N |r,wU:6.6,wD:3.2,(4.07,2.67,;4.84,1.33,;4.07,,;2.53,,;1.76,1.33,;.22,1.33,;-.55,,;-2.09,,;-2.86,-1.33,;-4.4,-1.33,;-5.17,,;-6.71,,;-7.48,-1.33,;-6.71,-2.67,;-5.17,-2.67,;-9.02,-1.33,;-9.93,-2.58,;-11.39,-2.1,;-11.39,-.56,;-12.54,.47,;-12.22,1.97,;-10.75,2.45,;-9.61,1.42,;-9.93,-.09,;.22,-1.33,;1.76,-1.33,;6.38,1.33,;7.15,,;8.69,,;9.46,1.33,;8.69,2.67,;7.15,2.67,;11,1.33,;12.54,1.33,)| Show InChI InChI=1S/C29H33N3O2/c30-19-22-5-9-24(10-6-22)29(33)31-25-11-7-21(8-12-25)13-16-32-17-14-23(15-18-32)27-20-34-28-4-2-1-3-26(27)28/h1-6,9-10,20-21,23,25H,7-8,11-18H2,(H,31,33)/t21-,25- | PDB
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| US Patent
| 2.68 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
US Patent
| Assay Description
liquots of membrane preparations were thawed at RT, resuspended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KC1... |
US Patent US8921397 (2014)
BindingDB Entry DOI: 10.7270/Q2VQ31C3 |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM141814
(US8921397, 56)Show SMILES O=CN[C@H]1CC[C@H](CCN2CCC(CC2)c2coc3ccccc23)CC1 |r,wU:6.6,wD:3.2,(7.15,2.67,;7.92,1.33,;7.15,,;5.61,,;4.84,1.33,;3.3,1.33,;2.53,,;.99,,;.22,-1.33,;-1.32,-1.33,;-2.09,,;-3.63,,;-4.4,-1.33,;-3.63,-2.67,;-2.09,-2.67,;-5.94,-1.33,;-6.85,-2.58,;-8.31,-2.1,;-8.31,-.56,;-9.46,.47,;-9.14,1.97,;-7.67,2.45,;-6.53,1.42,;-6.85,-.09,;3.3,-1.33,;4.84,-1.33,)| Show InChI InChI=1S/C22H30N2O2/c25-16-23-19-7-5-17(6-8-19)9-12-24-13-10-18(11-14-24)21-15-26-22-4-2-1-3-20(21)22/h1-4,15-19H,5-14H2,(H,23,25)/t17-,19- | PDB
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| 2.68 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
US Patent
| Assay Description
liquots of membrane preparations were thawed at RT, resuspended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KC1... |
US Patent US8921397 (2014)
BindingDB Entry DOI: 10.7270/Q2VQ31C3 |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM141785
(US8921397, 27)Show SMILES O=C(N[C@H]1CC[C@H](CCN2CCC(CC2)c2coc3ccccc23)CC1)C1CC1 |r,wU:6.6,wD:3.2,(6.48,2.67,;7.25,1.33,;6.48,,;4.94,,;4.17,1.33,;2.63,1.33,;1.86,,;.32,,;-.45,-1.33,;-1.99,-1.33,;-2.76,-2.67,;-4.3,-2.67,;-5.07,-1.33,;-4.3,,;-2.76,,;-6.61,-1.33,;-7.51,-2.58,;-8.98,-2.1,;-8.98,-.56,;-10.12,.47,;-9.8,1.97,;-8.34,2.45,;-7.19,1.42,;-7.51,-.09,;2.63,-1.33,;4.17,-1.33,;8.79,1.33,;10.12,.56,;10.12,2.1,)| Show InChI InChI=1S/C25H34N2O2/c28-25(20-7-8-20)26-21-9-5-18(6-10-21)11-14-27-15-12-19(13-16-27)23-17-29-24-4-2-1-3-22(23)24/h1-4,17-21H,5-16H2,(H,26,28)/t18-,21- | PDB
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| US Patent
| 2.69 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
US Patent
| Assay Description
liquots of membrane preparations were thawed at RT, resuspended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KC1... |
US Patent US8921397 (2014)
BindingDB Entry DOI: 10.7270/Q2VQ31C3 |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 2A
(Homo sapiens (Human)) | BDBM141838
(US8921397, 80)Show SMILES CC(C)Cc1ccc(cc1)C(=O)N[C@H]1CC[C@H](CCN2CCC(CC2)c2coc3ccccc23)CC1 |r,wU:16.17,wD:13.13,(12.92,,;11.38,,;10.61,-1.33,;10.61,1.33,;9.07,1.33,;8.3,,;6.76,,;5.99,1.33,;6.76,2.67,;8.3,2.67,;4.45,1.33,;3.68,2.67,;3.68,,;2.14,,;1.37,1.33,;-.17,1.33,;-.94,,;-2.48,,;-3.25,-1.33,;-4.79,-1.33,;-5.56,-2.67,;-7.1,-2.67,;-7.87,-1.33,;-7.1,,;-5.56,,;-9.41,-1.33,;-10.31,-2.58,;-11.78,-2.1,;-11.78,-.56,;-12.92,.47,;-12.6,1.97,;-11.14,2.45,;-9.99,1.42,;-10.31,-.09,;-.17,-1.33,;1.37,-1.33,)| Show InChI InChI=1S/C32H42N2O2/c1-23(2)21-25-7-11-27(12-8-25)32(35)33-28-13-9-24(10-14-28)15-18-34-19-16-26(17-20-34)30-22-36-31-6-4-3-5-29(30)31/h3-8,11-12,22-24,26,28H,9-10,13-21H2,1-2H3,(H,33,35)/t24-,28- | PDB
MMDB
Reactome pathway
KEGG
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| PC cid
PC sid
UniChem
Similars
| US Patent
| 2.69 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
US Patent
| Assay Description
liquots of membrane preparations were thawed at RT, resuspended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KC1... |
US Patent US8921397 (2014)
BindingDB Entry DOI: 10.7270/Q2VQ31C3 |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM141787
(US8921397, 29)Show SMILES O=C(CC1CCCO1)N[C@H]1CC[C@H](CCN2CCC(CC2)c2coc3ccccc23)CC1 |r,wU:12.13,wD:9.9,(6.03,2.67,;6.8,1.33,;8.34,1.33,;9.11,,;10.57,-.48,;10.57,-2.02,;9.11,-2.49,;8.2,-1.25,;6.03,,;4.49,,;3.72,1.33,;2.18,1.33,;1.41,,;-.13,,;-.9,-1.33,;-2.44,-1.33,;-3.21,-2.67,;-4.75,-2.67,;-5.52,-1.33,;-4.75,,;-3.21,,;-7.06,-1.33,;-7.97,-2.58,;-9.43,-2.1,;-9.43,-.56,;-10.57,.47,;-10.25,1.97,;-8.79,2.45,;-7.65,1.42,;-7.97,-.09,;2.18,-1.33,;3.72,-1.33,)| Show InChI InChI=1S/C27H38N2O3/c30-27(18-23-4-3-17-31-23)28-22-9-7-20(8-10-22)11-14-29-15-12-21(13-16-29)25-19-32-26-6-2-1-5-24(25)26/h1-2,5-6,19-23H,3-4,7-18H2,(H,28,30)/t20-,22-,23? | PDB
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| 2.75 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
US Patent
| Assay Description
liquots of membrane preparations were thawed at RT, resuspended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KC1... |
US Patent US8921397 (2014)
BindingDB Entry DOI: 10.7270/Q2VQ31C3 |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM141816
(US8921397, 58)Show SMILES O=C(N[C@H]1CC[C@H](CCN2CCC(CC2)c2coc3ccccc23)CC1)c1ccc2OCOc2c1 |r,wU:6.6,wD:3.2,(4.77,2.67,;5.54,1.33,;4.77,,;3.23,,;2.46,1.33,;.92,1.33,;.15,,;-1.39,,;-2.16,-1.33,;-3.7,-1.33,;-4.47,,;-6.01,,;-6.78,-1.33,;-6.01,-2.67,;-4.47,-2.67,;-8.32,-1.33,;-9.22,-2.58,;-10.69,-2.1,;-10.69,-.56,;-11.83,.47,;-11.51,1.97,;-10.05,2.45,;-8.9,1.42,;-9.22,-.09,;.92,-1.33,;2.46,-1.33,;7.08,1.33,;7.85,2.67,;9.39,2.67,;10.16,1.33,;11.67,1.01,;11.83,-.52,;10.42,-1.14,;9.39,,;7.85,,)| Show InChI InChI=1S/C29H34N2O4/c32-29(22-7-10-27-28(17-22)35-19-34-27)30-23-8-5-20(6-9-23)11-14-31-15-12-21(13-16-31)25-18-33-26-4-2-1-3-24(25)26/h1-4,7,10,17-18,20-21,23H,5-6,8-9,11-16,19H2,(H,30,32)/t20-,23- | PDB
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| 2.79 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
US Patent
| Assay Description
liquots of membrane preparations were thawed at RT, resuspended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KC1... |
US Patent US8921397 (2014)
BindingDB Entry DOI: 10.7270/Q2VQ31C3 |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM141811
(US8921397, 53)Show SMILES CC(C)=CC(=O)N[C@H]1CC[C@H](CCN2CCC(CC2)c2coc3ccccc23)CC1 |r,wU:10.10,wD:7.6,(10.61,,;9.07,,;8.3,-1.33,;8.3,1.33,;6.76,1.33,;5.99,2.67,;5.99,,;4.45,,;3.68,1.33,;2.14,1.33,;1.37,,;-.17,,;-.94,-1.33,;-2.48,-1.33,;-3.25,,;-4.79,,;-5.56,-1.33,;-4.79,-2.67,;-3.25,-2.67,;-7.1,-1.33,;-8,-2.58,;-9.47,-2.1,;-9.47,-.56,;-10.61,.47,;-10.29,1.97,;-8.83,2.45,;-7.68,1.42,;-8,-.09,;2.14,-1.33,;3.68,-1.33,)| Show InChI InChI=1S/C26H36N2O2/c1-19(2)17-26(29)27-22-9-7-20(8-10-22)11-14-28-15-12-21(13-16-28)24-18-30-25-6-4-3-5-23(24)25/h3-6,17-18,20-22H,7-16H2,1-2H3,(H,27,29)/t20-,22- | PDB
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| 2.83 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
US Patent
| Assay Description
liquots of membrane preparations were thawed at RT, resuspended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KC1... |
US Patent US8921397 (2014)
BindingDB Entry DOI: 10.7270/Q2VQ31C3 |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM141794
(US8921397, 36)Show SMILES CS(=O)(=O)N[C@H]1CC[C@H](CCN2CCC(CC2)c2coc3ccccc23)CC1 |r,wU:8.8,wD:5.4,(8.79,2.67,;8.02,1.33,;6.69,2.1,;9.35,.56,;7.25,,;5.71,,;4.94,1.33,;3.4,1.33,;2.63,,;1.09,,;.32,-1.33,;-1.22,-1.33,;-1.99,-2.67,;-3.53,-2.67,;-4.3,-1.33,;-3.53,,;-1.99,,;-5.84,-1.33,;-6.74,-2.58,;-8.21,-2.1,;-8.21,-.56,;-9.35,.47,;-9.03,1.97,;-7.57,2.45,;-6.42,1.42,;-6.74,-.09,;3.4,-1.33,;4.94,-1.33,)| Show InChI InChI=1S/C22H32N2O3S/c1-28(25,26)23-19-8-6-17(7-9-19)10-13-24-14-11-18(12-15-24)21-16-27-22-5-3-2-4-20(21)22/h2-5,16-19,23H,6-15H2,1H3/t17-,19- | PDB
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| US Patent
| 2.85 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
US Patent
| Assay Description
liquots of membrane preparations were thawed at RT, resuspended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KC1... |
US Patent US8921397 (2014)
BindingDB Entry DOI: 10.7270/Q2VQ31C3 |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM141795
(US8921397, 37)Show SMILES CCS(=O)(=O)N[C@H]1CC[C@H](CCN2CCC(CC2)c2coc3ccccc23)CC1 |r,wU:9.9,wD:6.5,(9.84,2.67,;8.3,2.67,;7.53,1.33,;6.2,2.1,;8.87,.56,;6.76,,;5.22,,;4.45,1.33,;2.91,1.33,;2.14,,;.6,,;-.17,-1.33,;-1.71,-1.33,;-2.48,-2.67,;-4.02,-2.67,;-4.79,-1.33,;-4.02,,;-2.48,,;-6.33,-1.33,;-7.23,-2.58,;-8.7,-2.1,;-8.7,-.56,;-9.84,.47,;-9.52,1.97,;-8.06,2.45,;-6.91,1.42,;-7.23,-.09,;2.91,-1.33,;4.45,-1.33,)| Show InChI InChI=1S/C23H34N2O3S/c1-2-29(26,27)24-20-9-7-18(8-10-20)11-14-25-15-12-19(13-16-25)22-17-28-23-6-4-3-5-21(22)23/h3-6,17-20,24H,2,7-16H2,1H3/t18-,20- | PDB
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| US Patent
| 2.87 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
US Patent
| Assay Description
liquots of membrane preparations were thawed at RT, resuspended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KC1... |
US Patent US8921397 (2014)
BindingDB Entry DOI: 10.7270/Q2VQ31C3 |
More data for this
Ligand-Target Pair | |
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