Found 164 hits Enz. Inhib. hit(s) with all data for entry = 7196 Target/Host
(Institution) | Ligand | Target/Host
Links | Ligand
Links | Trg + Lig
Links | Ki
nM | ΔG°
kJ/mole | IC50
nM | Kd
nM | EC50/IC50
nM | koff
s-1 | kon
M-1s-1 | pH | Temp
°C |
|---|
5-hydroxytryptamine receptor 2A
(Homo sapiens (Human)) | BDBM180718
(US8829029, 18)Show SMILES OC1(CC1)C(=O)N[C@H]1CC[C@H](CCN2CCC(CC2)c2noc3cc(F)ccc23)CC1 |r,wU:7.7,wD:10.11,(7.88,5.3,;6.39,4.9,;5.99,3.41,;7.48,3.81,;5.99,6.39,;7.08,7.48,;4.5,6.79,;3.41,5.7,;3.81,4.21,;2.72,3.12,;1.23,3.52,;.15,2.43,;-1.34,2.83,;-2.43,1.74,;-2.03,.25,;-3.12,-.84,;-4.61,-.44,;-5.01,1.05,;-3.92,2.14,;-5.7,-1.53,;-7.18,-1.13,;-7.88,-3.7,;-6.39,-4.1,;-5.99,-5.59,;-4.5,-5.99,;-4.1,-7.48,;-3.41,-4.9,;-3.81,-3.41,;-5.3,-3.01,;.84,5.01,;1.93,6.1,)| Show InChI InChI=1S/C24H32FN3O3/c25-18-3-6-20-21(15-18)31-27-22(20)17-8-13-28(14-9-17)12-7-16-1-4-19(5-2-16)26-23(29)24(30)10-11-24/h3,6,15-17,19,30H,1-2,4-5,7-14H2,(H,26,29)/t16-,19- | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
| PC cid
PC sid
UniChem
Similars
| US Patent
| 1.44 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
US Patent
| Assay Description
Aliquots 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 KC... |
US Patent US8829029 (2014)
BindingDB Entry DOI: 10.7270/Q22B8WSS |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 2A
(Homo sapiens (Human)) | BDBM180713
(US8829029, 13)Show SMILES COc1cc(ccn1)C(=O)N[C@H]1CC[C@H](CCN2CCC(CC2)c2noc3cc(F)ccc23)CC1 |r,wU:11.11,wD:14.15,(9.02,1.13,;8.62,2.62,;7.13,3.01,;6.73,4.5,;5.25,4.9,;4.16,3.81,;4.56,2.32,;6.04,1.93,;4.85,6.39,;5.94,7.48,;3.36,6.79,;2.27,5.7,;2.67,4.21,;1.58,3.12,;.09,3.52,;-1,2.43,;-2.48,2.83,;-3.57,1.74,;-3.17,.25,;-4.26,-.84,;-5.75,-.44,;-6.15,1.05,;-5.06,2.14,;-6.84,-1.53,;-8.33,-1.13,;-9.02,-3.7,;-7.53,-4.1,;-7.13,-5.59,;-5.64,-5.99,;-5.25,-7.48,;-4.56,-4.9,;-4.95,-3.41,;-6.44,-3.01,;-.31,5.01,;.78,6.1,)| Show InChI InChI=1S/C27H33FN4O3/c1-34-25-16-20(8-12-29-25)27(33)30-22-5-2-18(3-6-22)9-13-32-14-10-19(11-15-32)26-23-7-4-21(28)17-24(23)35-31-26/h4,7-8,12,16-19,22H,2-3,5-6,9-11,13-15H2,1H3,(H,30,33)/t18-,22- | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| 1.62 | 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, resuspended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KC... |
US Patent US8829029 (2014)
BindingDB Entry DOI: 10.7270/Q22B8WSS |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 2A
(Homo sapiens (Human)) | BDBM180752
(US8829029, 47)Show SMILES CCS(=O)(=O)N[C@H]1CC[C@H](CCN2CCC(CC2)c2noc3cc(F)ccc23)CC1 |r,wU:6.5,wD:9.9,(8.67,2.41,;8.67,3.95,;7.34,4.72,;8.11,6.06,;6.57,3.39,;6,5.49,;4.67,4.72,;4.67,3.18,;3.33,2.41,;2,3.18,;.67,2.41,;-.67,3.18,;-2,2.41,;-2,.87,;-3.33,.1,;-4.67,.87,;-4.67,2.41,;-3.33,3.18,;-6,.1,;-7.34,.87,;-8.67,-1.44,;-7.34,-2.21,;-7.34,-3.75,;-6,-4.52,;-6,-6.06,;-4.67,-3.75,;-4.67,-2.21,;-6,-1.44,;2,4.72,;3.33,5.49,)| Show InChI InChI=1S/C22H32FN3O3S/c1-2-30(27,28)25-19-6-3-16(4-7-19)9-12-26-13-10-17(11-14-26)22-20-8-5-18(23)15-21(20)29-24-22/h5,8,15-17,19,25H,2-4,6-7,9-14H2,1H3/t16-,19- | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| 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
Aliquots 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 KC... |
US Patent US8829029 (2014)
BindingDB Entry DOI: 10.7270/Q22B8WSS |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 2A
(Homo sapiens (Human)) | BDBM180723
(US8829029, 23)Show SMILES Fc1ccc2c(noc2c1)C1CCN(CC[C@H]2CC[C@@H](CC2)NC(=O)c2ccc3OCOc3c2)CC1 |r,wU:19.24,wD:16.17,(-4.99,-7.48,;-5.39,-5.99,;-4.3,-4.9,;-4.7,-3.41,;-6.18,-3.01,;-6.58,-1.53,;-8.07,-1.13,;-8.76,-3.7,;-7.27,-4.1,;-6.87,-5.59,;-5.49,-.44,;-4.01,-.84,;-2.92,.25,;-3.32,1.74,;-2.23,2.83,;-.74,2.43,;.35,3.52,;1.84,3.12,;2.93,4.21,;2.53,5.7,;1.04,6.1,;-.05,5.01,;3.62,6.79,;5.1,6.39,;6.19,7.48,;5.5,4.9,;4.41,3.81,;4.81,2.32,;6.3,1.93,;7,.55,;8.52,.79,;8.76,2.32,;7.39,3.01,;6.99,4.5,;-4.8,2.14,;-5.89,1.05,)| Show InChI InChI=1S/C28H32FN3O4/c29-21-4-7-23-25(16-21)36-31-27(23)19-10-13-32(14-11-19)12-9-18-1-5-22(6-2-18)30-28(33)20-3-8-24-26(15-20)35-17-34-24/h3-4,7-8,15-16,18-19,22H,1-2,5-6,9-14,17H2,(H,30,33)/t18-,22- | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| 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
Aliquots 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 KC... |
US Patent US8829029 (2014)
BindingDB Entry DOI: 10.7270/Q22B8WSS |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 2A
(Homo sapiens (Human)) | BDBM180709
(US8829029, 9)Show SMILES CC(C)(C)Oc1ccc(cc1)C(=O)N[C@H]1CC[C@H](CCN2CCC(CC2)c2noc3cc(F)ccc23)CC1 |r,wU:14.14,wD:17.18,(5.64,-1.05,;7.18,-1.05,;6.1,-2.14,;8.67,-1.45,;6.79,.44,;6.39,1.93,;4.9,2.32,;4.5,3.81,;5.59,4.9,;7.08,4.5,;7.48,3.01,;5.19,6.39,;6.28,7.48,;3.7,6.79,;2.62,5.7,;3.01,4.21,;1.93,3.12,;.44,3.52,;-.65,2.43,;-2.14,2.83,;-3.23,1.74,;-2.83,.25,;-3.92,-.84,;-5.41,-.44,;-5.8,1.05,;-4.72,2.14,;-6.49,-1.53,;-7.98,-1.13,;-8.67,-3.7,;-7.18,-4.1,;-6.79,-5.59,;-5.3,-5.99,;-4.9,-7.48,;-4.21,-4.9,;-4.61,-3.41,;-6.1,-3.01,;.04,5.01,;1.13,6.1,)| Show InChI InChI=1S/C31H40FN3O3/c1-31(2,3)37-26-11-6-23(7-12-26)30(36)33-25-9-4-21(5-10-25)14-17-35-18-15-22(16-19-35)29-27-13-8-24(32)20-28(27)38-34-29/h6-8,11-13,20-22,25H,4-5,9-10,14-19H2,1-3H3,(H,33,36)/t21-,25- | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| US Patent
| 1.72 | 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, resuspended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KC... |
US Patent US8829029 (2014)
BindingDB Entry DOI: 10.7270/Q22B8WSS |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 2A
(Homo sapiens (Human)) | BDBM180698
(US8829029, 2)Show SMILES Fc1ccc2c(noc2c1)C1CCN(CC[C@H]2CC[C@@H](CC2)NC(=O)C2CCOCC2)CC1 |r,wU:19.24,wD:16.17,(-6,-5.78,;-6,-4.24,;-4.67,-3.47,;-4.67,-1.93,;-6,-1.16,;-6,.38,;-7.34,1.15,;-8.67,-1.16,;-7.34,-1.93,;-7.34,-3.47,;-4.67,1.15,;-3.33,.38,;-2,1.15,;-2,2.69,;-.67,3.46,;.67,2.69,;2,3.46,;3.33,2.69,;4.67,3.46,;4.67,5,;3.33,5.78,;2,5,;6,5.77,;7.34,5,;8.67,5.77,;7.34,3.46,;6,2.69,;6,1.15,;7.34,.38,;8.67,1.15,;8.67,2.69,;-3.33,3.46,;-4.67,2.69,)| Show InChI InChI=1S/C26H36FN3O3/c27-21-3-6-23-24(17-21)33-29-25(23)19-8-13-30(14-9-19)12-7-18-1-4-22(5-2-18)28-26(31)20-10-15-32-16-11-20/h3,6,17-20,22H,1-2,4-5,7-16H2,(H,28,31)/t18-,22- | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| US Patent
| 1.74 | 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, resuspended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KC... |
US Patent US8829029 (2014)
BindingDB Entry DOI: 10.7270/Q22B8WSS |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 2A
(Homo sapiens (Human)) | BDBM180699
(US8829029, 3)Show SMILES COCCC(=O)N[C@H]1CC[C@H](CCN2CCC(CC2)c2noc3cc(F)ccc23)CC1 |r,wU:7.6,wD:10.10,(9.34,.38,;8,1.15,;8,2.69,;6.67,3.46,;6.67,5,;8,5.77,;5.33,5.77,;4,5,;4,3.46,;2.67,2.69,;1.33,3.46,;,2.69,;-1.33,3.46,;-2.67,2.69,;-2.67,1.15,;-4,.38,;-5.33,1.15,;-5.33,2.69,;-4,3.46,;-6.67,.38,;-8,1.15,;-9.34,-1.16,;-8,-1.93,;-8,-3.47,;-6.67,-4.24,;-6.67,-5.78,;-5.33,-3.47,;-5.33,-1.93,;-6.67,-1.16,;1.33,5,;2.67,5.78,)| Show InChI InChI=1S/C24H34FN3O3/c1-30-15-11-23(29)26-20-5-2-17(3-6-20)8-12-28-13-9-18(10-14-28)24-21-7-4-19(25)16-22(21)31-27-24/h4,7,16-18,20H,2-3,5-6,8-15H2,1H3,(H,26,29)/t17-,20- | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| 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
Aliquots 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 KC... |
US Patent US8829029 (2014)
BindingDB Entry DOI: 10.7270/Q22B8WSS |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM180755
(US8829029, 50)Show SMILES Fc1ccc2c(noc2c1)C1CCN(CC[C@H]2CC[C@@H](CC2)NS(=O)(=O)c2cccnc2)CC1 |r,wU:19.24,wD:16.17,(-7.34,-6.06,;-7.34,-4.52,;-6,-3.75,;-6,-2.21,;-7.34,-1.44,;-7.34,.1,;-8.67,.87,;-10,-1.44,;-8.67,-2.21,;-8.67,-3.75,;-6,.87,;-4.67,.1,;-3.33,.87,;-3.33,2.41,;-2,3.18,;-.67,2.41,;.67,3.18,;2,2.41,;3.33,3.18,;3.33,4.72,;2,5.49,;.67,4.72,;4.67,5.49,;6,4.72,;6.77,6.06,;5.23,3.39,;7.34,3.95,;7.34,2.41,;8.67,1.64,;10,2.41,;10,3.95,;8.67,4.72,;-4.67,3.18,;-6,2.41,)| Show InChI InChI=1S/C25H31FN4O3S/c26-20-5-8-23-24(16-20)33-28-25(23)19-10-14-30(15-11-19)13-9-18-3-6-21(7-4-18)29-34(31,32)22-2-1-12-27-17-22/h1-2,5,8,12,16-19,21,29H,3-4,6-7,9-11,13-15H2/t18-,21- | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| US Patent
| 1.95 | 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, resuspended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KC... |
US Patent US8829029 (2014)
BindingDB Entry DOI: 10.7270/Q22B8WSS |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 2A
(Homo sapiens (Human)) | BDBM180707
(US8829029, 7)Show SMILES Fc1ccc2c(noc2c1)C1CCN(CC[C@H]2CC[C@@H](CC2)NC(=O)Cc2ccc3OCOc3c2)CC1 |r,wU:19.24,wD:16.17,(-6.64,-7.48,;-7.03,-5.99,;-5.95,-4.9,;-6.34,-3.41,;-7.83,-3.01,;-8.23,-1.53,;-9.72,-1.13,;-10.41,-3.7,;-8.92,-4.1,;-8.52,-5.59,;-7.14,-.44,;-5.65,-.84,;-4.56,.25,;-4.96,1.74,;-3.87,2.83,;-2.39,2.43,;-1.3,3.52,;.19,3.12,;1.28,4.21,;.88,5.7,;-.61,6.1,;-1.7,5.01,;1.97,6.79,;3.46,6.39,;4.55,7.48,;3.86,4.9,;5.34,4.5,;5.74,3.01,;7.23,2.62,;8.32,3.7,;9.86,3.62,;10.41,5.06,;9.21,6.03,;7.92,5.19,;6.43,5.59,;-6.45,2.14,;-7.54,1.05,)| Show InChI InChI=1S/C29H34FN3O4/c30-22-4-7-24-26(17-22)37-32-29(24)21-10-13-33(14-11-21)12-9-19-1-5-23(6-2-19)31-28(34)16-20-3-8-25-27(15-20)36-18-35-25/h3-4,7-8,15,17,19,21,23H,1-2,5-6,9-14,16,18H2,(H,31,34)/t19-,23- | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| 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
Aliquots 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 KC... |
US Patent US8829029 (2014)
BindingDB Entry DOI: 10.7270/Q22B8WSS |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 2A
(Homo sapiens (Human)) | BDBM180697
(US8829029, 1)Show SMILES CC(=O)N[C@H]1CC[C@H](CCN2CCC(CC2)c2noc3cc(F)ccc23)CC1 |r,wU:4.3,wD:7.7,(6,-5.78,;7.34,-5,;8.67,-5.78,;7.34,-3.47,;6,-2.69,;4.67,-3.47,;3.33,-2.69,;3.33,-1.15,;2,-.38,;2,1.15,;.67,1.93,;-.67,1.15,;-2,1.93,;-2,3.47,;-.67,4.24,;.67,3.47,;-3.33,4.23,;-3.33,5.78,;-6,5.78,;-6,4.23,;-7.34,3.47,;-7.34,1.93,;-8.67,1.15,;-6,1.15,;-4.67,1.93,;-4.67,3.47,;4.67,-.38,;6,-1.15,)| Show InChI InChI=1S/C22H30FN3O2/c1-15(27)24-19-5-2-16(3-6-19)8-11-26-12-9-17(10-13-26)22-20-7-4-18(23)14-21(20)28-25-22/h4,7,14,16-17,19H,2-3,5-6,8-13H2,1H3,(H,24,27)/t16-,19- | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| 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
Aliquots 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 KC... |
US Patent US8829029 (2014)
BindingDB Entry DOI: 10.7270/Q22B8WSS |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 2A
(Homo sapiens (Human)) | BDBM180719
(US8829029, 19)Show SMILES Fc1ccc2c(noc2c1)C1CCN(CC[C@H]2CC[C@@H](CC2)NC(=O)C2(CCC2)C(F)(F)F)CC1 |r,wU:19.24,wD:16.17,(-4.85,-7.48,;-5.25,-5.99,;-4.16,-4.9,;-4.56,-3.41,;-6.04,-3.01,;-6.44,-1.53,;-7.93,-1.13,;-8.62,-3.7,;-7.13,-4.1,;-6.73,-5.59,;-5.35,-.44,;-3.86,-.84,;-2.78,.25,;-3.17,1.74,;-2.09,2.83,;-.6,2.43,;.49,3.52,;1.98,3.12,;3.07,4.21,;2.67,5.7,;1.18,6.1,;.09,5.01,;3.76,6.79,;5.25,6.39,;6.33,7.48,;5.64,4.9,;4.87,3.57,;6.21,2.8,;6.98,4.13,;7.13,5.3,;8.62,5.7,;6.73,6.79,;7.53,3.81,;-4.66,2.14,;-5.75,1.05,)| Show InChI InChI=1S/C26H33F4N3O2/c27-19-4-7-21-22(16-19)35-32-23(21)18-9-14-33(15-10-18)13-8-17-2-5-20(6-3-17)31-24(34)25(11-1-12-25)26(28,29)30/h4,7,16-18,20H,1-3,5-6,8-15H2,(H,31,34)/t17-,20- | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| US Patent
| 2.26 | 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, resuspended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KC... |
US Patent US8829029 (2014)
BindingDB Entry DOI: 10.7270/Q22B8WSS |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM180724
(US8829029, 24)Show SMILES CC(=O)N[C@H]1CC[C@H](CCN2CCC(CC2)c2noc3ccc(F)cc23)CC1 |r,wU:4.3,wD:7.7,(8,-5.77,;6.67,-5,;5.33,-5.77,;6.67,-3.46,;5.33,-2.7,;4,-3.47,;2.67,-2.7,;2.67,-1.16,;1.33,-.39,;1.33,1.15,;,1.92,;-1.33,1.15,;-2.67,1.92,;-2.67,3.46,;-1.33,4.23,;,3.46,;-4,4.23,;-4,5.77,;-6.67,5.77,;-6.67,4.23,;-8,3.46,;-8,1.92,;-6.67,1.15,;-6.67,-.39,;-5.33,1.92,;-5.33,3.46,;4,-.38,;5.33,-1.16,)| Show InChI InChI=1S/C22H30FN3O2/c1-15(27)24-19-5-2-16(3-6-19)8-11-26-12-9-17(10-13-26)22-20-14-18(23)4-7-21(20)28-25-22/h4,7,14,16-17,19H,2-3,5-6,8-13H2,1H3,(H,24,27)/t16-,19- | PDB
UniProtKB/SwissProt
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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
Aliquots 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 KC... |
US Patent US8829029 (2014)
BindingDB Entry DOI: 10.7270/Q22B8WSS |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 2A
(Homo sapiens (Human)) | BDBM180717
(US8829029, 17)Show SMILES Fc1ccc2c(noc2c1)C1CCN(CC[C@H]2CC[C@@H](CC2)NC(=O)c2ccc(cc2)-n2cccc2)CC1 |r,wU:19.24,wD:16.17,(-4.69,-7.48,;-5.09,-5.99,;-4,-4.9,;-4.4,-3.41,;-5.89,-3.01,;-6.28,-1.53,;-7.77,-1.13,;-8.46,-3.7,;-6.97,-4.1,;-6.58,-5.59,;-5.19,-.44,;-3.71,-.84,;-2.62,.25,;-3.02,1.74,;-1.93,2.83,;-.44,2.43,;.65,3.52,;2.14,3.12,;3.22,4.21,;2.83,5.7,;1.34,6.1,;.25,5.01,;3.92,6.79,;5.4,6.39,;6.49,7.48,;5.8,4.9,;4.71,3.81,;5.11,2.32,;6.6,1.93,;7.69,3.01,;7.29,4.5,;7,.44,;8.46,-.04,;8.46,-1.58,;7,-2.05,;6.09,-.81,;-4.5,2.14,;-5.59,1.05,)| Show InChI InChI=1S/C31H35FN4O2/c32-25-7-12-28-29(21-25)38-34-30(28)23-14-19-35(20-15-23)18-13-22-3-8-26(9-4-22)33-31(37)24-5-10-27(11-6-24)36-16-1-2-17-36/h1-2,5-7,10-12,16-17,21-23,26H,3-4,8-9,13-15,18-20H2,(H,33,37)/t22-,26- | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| US Patent
| 2.45 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
US Patent
| Assay Description
Aliquots 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 KC... |
US Patent US8829029 (2014)
BindingDB Entry DOI: 10.7270/Q22B8WSS |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 2A
(Homo sapiens (Human)) | BDBM180704
(US8829029, 4D)Show SMILES Fc1ccc2c(noc2c1)C1CCN(CC[C@H]2CC[C@@H](CC2)NC(=O)c2cnc(nc2)N2CCOCC2)CC1 |r,wU:19.24,wD:16.17,(-8.67,3.46,;-7.34,4.23,;-6,3.46,;-4.67,4.23,;-4.67,5.77,;-3.33,6.54,;-3.33,8.08,;-6,8.08,;-6,6.54,;-7.34,5.77,;-2,5.77,;-2,4.23,;-.67,3.46,;.67,4.23,;2,3.46,;2,1.92,;3.33,1.15,;3.33,-.39,;4.67,-1.16,;6,-.39,;6,1.15,;4.67,1.93,;7.34,-1.15,;7.34,-2.69,;8.67,-3.46,;6,-3.46,;4.67,-2.69,;3.33,-3.46,;3.33,-5,;4.67,-5.77,;6,-5,;2,-5.77,;.67,-5,;-.67,-5.77,;-.67,-7.31,;.67,-8.08,;2,-7.31,;.67,5.77,;-.67,6.54,)| Show InChI InChI=1S/C29H37FN6O3/c30-23-3-6-25-26(17-23)39-34-27(25)21-8-11-35(12-9-21)10-7-20-1-4-24(5-2-20)33-28(37)22-18-31-29(32-19-22)36-13-15-38-16-14-36/h3,6,17-21,24H,1-2,4-5,7-16H2,(H,33,37)/t20-,24- | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
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| PC cid
PC sid
UniChem
Similars
| US Patent
| 2.45 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
US Patent
| Assay Description
Aliquots 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 KC... |
US Patent US8829029 (2014)
BindingDB Entry DOI: 10.7270/Q22B8WSS |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 2A
(Homo sapiens (Human)) | BDBM180712
(US8829029, 12)Show SMILES Fc1ccc2c(noc2c1)C1CCN(CC[C@H]2CC[C@@H](CC2)NC(=O)c2ccnc(c2)N2CCOCC2)CC1 |r,wU:19.24,wD:16.17,(-6.53,-7.48,;-6.93,-5.99,;-5.84,-4.9,;-6.24,-3.41,;-7.73,-3.01,;-8.13,-1.53,;-9.62,-1.13,;-10.31,-3.7,;-8.82,-4.1,;-8.42,-5.59,;-7.04,-.44,;-5.55,-.84,;-4.46,.25,;-4.86,1.74,;-3.77,2.83,;-2.28,2.43,;-1.2,3.52,;.29,3.12,;1.38,4.21,;.98,5.7,;-.51,6.1,;-1.59,5.01,;2.07,6.79,;3.56,6.39,;4.65,7.48,;3.96,4.9,;2.87,3.81,;3.27,2.32,;4.75,1.93,;5.84,3.01,;5.44,4.5,;7.33,2.62,;7.73,1.13,;9.22,.73,;10.31,1.82,;9.91,3.31,;8.42,3.7,;-6.35,2.14,;-7.44,1.05,)| Show InChI InChI=1S/C30H38FN5O3/c31-24-3-6-26-27(20-24)39-34-29(26)22-9-13-35(14-10-22)12-8-21-1-4-25(5-2-21)33-30(37)23-7-11-32-28(19-23)36-15-17-38-18-16-36/h3,6-7,11,19-22,25H,1-2,4-5,8-10,12-18H2,(H,33,37)/t21-,25- | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
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| PC cid
PC sid
UniChem
Similars
| US Patent
| 2.46 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
US Patent
| Assay Description
Aliquots 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 KC... |
US Patent US8829029 (2014)
BindingDB Entry DOI: 10.7270/Q22B8WSS |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 2A
(Homo sapiens (Human)) | BDBM180755
(US8829029, 50)Show SMILES Fc1ccc2c(noc2c1)C1CCN(CC[C@H]2CC[C@@H](CC2)NS(=O)(=O)c2cccnc2)CC1 |r,wU:19.24,wD:16.17,(-7.34,-6.06,;-7.34,-4.52,;-6,-3.75,;-6,-2.21,;-7.34,-1.44,;-7.34,.1,;-8.67,.87,;-10,-1.44,;-8.67,-2.21,;-8.67,-3.75,;-6,.87,;-4.67,.1,;-3.33,.87,;-3.33,2.41,;-2,3.18,;-.67,2.41,;.67,3.18,;2,2.41,;3.33,3.18,;3.33,4.72,;2,5.49,;.67,4.72,;4.67,5.49,;6,4.72,;6.77,6.06,;5.23,3.39,;7.34,3.95,;7.34,2.41,;8.67,1.64,;10,2.41,;10,3.95,;8.67,4.72,;-4.67,3.18,;-6,2.41,)| Show InChI InChI=1S/C25H31FN4O3S/c26-20-5-8-23-24(16-20)33-28-25(23)19-10-14-30(15-11-19)13-9-18-3-6-21(7-4-18)29-34(31,32)22-2-1-12-27-17-22/h1-2,5,8,12,16-19,21,29H,3-4,6-7,9-11,13-15H2/t18-,21- | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| US Patent
| 2.48 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
US Patent
| Assay Description
Aliquots 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 KC... |
US Patent US8829029 (2014)
BindingDB Entry DOI: 10.7270/Q22B8WSS |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 2A
(Homo sapiens (Human)) | BDBM180711
(US8829029, 11)Show SMILES Fc1ccc2c(noc2c1)C1CCN(CC[C@H]2CC[C@@H](CC2)NC(=O)c2ccc(cc2)N2CCS(=O)(=O)CC2)CC1 |r,wU:19.24,wD:16.17,(-4.9,-7.48,;-5.3,-5.99,;-4.21,-4.9,;-4.61,-3.41,;-6.1,-3.01,;-6.49,-1.53,;-7.98,-1.13,;-8.67,-3.7,;-7.18,-4.1,;-6.79,-5.59,;-5.41,-.44,;-3.92,-.84,;-2.83,.25,;-3.23,1.74,;-2.14,2.83,;-.65,2.43,;.44,3.52,;1.93,3.12,;3.01,4.21,;2.62,5.7,;1.13,6.1,;.04,5.01,;3.7,6.79,;5.19,6.39,;6.28,7.48,;5.59,4.9,;4.5,3.81,;4.9,2.32,;6.39,1.93,;7.48,3.01,;7.08,4.5,;6.79,.44,;5.7,-.65,;6.1,-2.14,;7.58,-2.54,;7.18,-4.02,;8.67,-3.63,;8.67,-1.45,;8.27,.04,;-4.72,2.14,;-5.8,1.05,)| Show InChI InChI=1S/C31H39FN4O4S/c32-25-5-10-28-29(21-25)40-34-30(28)23-12-15-35(16-13-23)14-11-22-1-6-26(7-2-22)33-31(37)24-3-8-27(9-4-24)36-17-19-41(38,39)20-18-36/h3-5,8-10,21-23,26H,1-2,6-7,11-20H2,(H,33,37)/t22-,26- | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
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| PC cid
PC sid
UniChem
Similars
| US Patent
| 2.48 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
US Patent
| Assay Description
Aliquots 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 KC... |
US Patent US8829029 (2014)
BindingDB Entry DOI: 10.7270/Q22B8WSS |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 2A
(Homo sapiens (Human)) | BDBM180715
(US8829029, 15)Show SMILES Fc1ccc2c(noc2c1)C1CCN(CC[C@H]2CC[C@@H](CC2)NC(=O)C2COc3ccccc3O2)CC1 |r,wU:19.24,wD:16.17,(-5.25,-7.48,;-5.64,-5.99,;-4.56,-4.9,;-4.95,-3.41,;-6.44,-3.01,;-6.84,-1.53,;-8.33,-1.13,;-9.02,-3.7,;-7.53,-4.1,;-7.13,-5.59,;-5.75,-.44,;-4.26,-.84,;-3.17,.25,;-3.57,1.74,;-2.48,2.83,;-1,2.43,;.09,3.52,;1.58,3.12,;2.67,4.21,;2.27,5.7,;.78,6.1,;-.31,5.01,;3.36,6.79,;4.85,6.39,;5.94,7.48,;5.25,4.9,;4.16,3.81,;4.56,2.32,;6.04,1.93,;6.44,.44,;7.93,.04,;9.02,1.13,;8.62,2.62,;7.13,3.01,;6.73,4.5,;-5.06,2.14,;-6.15,1.05,)| Show InChI InChI=1S/C29H34FN3O4/c30-21-7-10-23-26(17-21)37-32-28(23)20-12-15-33(16-13-20)14-11-19-5-8-22(9-6-19)31-29(34)27-18-35-24-3-1-2-4-25(24)36-27/h1-4,7,10,17,19-20,22,27H,5-6,8-9,11-16,18H2,(H,31,34)/t19-,22-,27? | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| 2.57 | 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, resuspended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KC... |
US Patent US8829029 (2014)
BindingDB Entry DOI: 10.7270/Q22B8WSS |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 2A
(Homo sapiens (Human)) | BDBM180714
(US8829029, 14)Show SMILES Fc1ccc2c(noc2c1)C1CCN(CC[C@H]2CC[C@@H](CC2)NC(=O)c2ccc(cc2)N2CCCCC2)CC1 |r,wU:19.24,wD:16.17,(-4.9,-7.48,;-5.3,-5.99,;-4.21,-4.9,;-4.61,-3.41,;-6.1,-3.01,;-6.49,-1.53,;-7.98,-1.13,;-8.67,-3.7,;-7.18,-4.1,;-6.79,-5.59,;-5.41,-.44,;-3.92,-.84,;-2.83,.25,;-3.23,1.74,;-2.14,2.83,;-.65,2.43,;.44,3.52,;1.93,3.12,;3.01,4.21,;2.62,5.7,;1.13,6.1,;.04,5.01,;3.7,6.79,;5.19,6.39,;6.28,7.48,;5.59,4.9,;4.5,3.81,;4.9,2.32,;6.39,1.93,;7.48,3.01,;7.08,4.5,;6.79,.44,;5.7,-.65,;6.1,-2.14,;7.58,-2.54,;8.67,-1.45,;8.27,.04,;-4.72,2.14,;-5.8,1.05,)| Show InChI InChI=1S/C32H41FN4O2/c33-26-8-13-29-30(22-26)39-35-31(29)24-15-20-36(21-16-24)19-14-23-4-9-27(10-5-23)34-32(38)25-6-11-28(12-7-25)37-17-2-1-3-18-37/h6-8,11-13,22-24,27H,1-5,9-10,14-21H2,(H,34,38)/t23-,27- | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
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| PC cid
PC sid
UniChem
Similars
| 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
Aliquots 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 KC... |
US Patent US8829029 (2014)
BindingDB Entry DOI: 10.7270/Q22B8WSS |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM180717
(US8829029, 17)Show SMILES Fc1ccc2c(noc2c1)C1CCN(CC[C@H]2CC[C@@H](CC2)NC(=O)c2ccc(cc2)-n2cccc2)CC1 |r,wU:19.24,wD:16.17,(-4.69,-7.48,;-5.09,-5.99,;-4,-4.9,;-4.4,-3.41,;-5.89,-3.01,;-6.28,-1.53,;-7.77,-1.13,;-8.46,-3.7,;-6.97,-4.1,;-6.58,-5.59,;-5.19,-.44,;-3.71,-.84,;-2.62,.25,;-3.02,1.74,;-1.93,2.83,;-.44,2.43,;.65,3.52,;2.14,3.12,;3.22,4.21,;2.83,5.7,;1.34,6.1,;.25,5.01,;3.92,6.79,;5.4,6.39,;6.49,7.48,;5.8,4.9,;4.71,3.81,;5.11,2.32,;6.6,1.93,;7.69,3.01,;7.29,4.5,;7,.44,;8.46,-.04,;8.46,-1.58,;7,-2.05,;6.09,-.81,;-4.5,2.14,;-5.59,1.05,)| Show InChI InChI=1S/C31H35FN4O2/c32-25-7-12-28-29(21-25)38-34-30(28)23-14-19-35(20-15-23)18-13-22-3-8-26(9-4-22)33-31(37)24-5-10-27(11-6-24)36-16-1-2-17-36/h1-2,5-7,10-12,16-17,21-23,26H,3-4,8-9,13-15,18-20H2,(H,33,37)/t22-,26- | PDB
UniProtKB/SwissProt
antibodypedia
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AffyNet
| PC cid
PC sid
UniChem
Similars
| US Patent
| 2.61 | 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, resuspended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KC... |
US Patent US8829029 (2014)
BindingDB Entry DOI: 10.7270/Q22B8WSS |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 2A
(Homo sapiens (Human)) | BDBM180710
(US8829029, 10)Show SMILES Fc1ccc2c(noc2c1)C1CCN(CC[C@H]2CC[C@@H](CC2)NC(=O)c2ccc(Cl)cc2)CC1 |r,wU:19.24,wD:16.17,(-4.3,-7.48,;-4.7,-5.99,;-3.61,-4.9,;-4.01,-3.41,;-5.5,-3.01,;-5.9,-1.53,;-7.38,-1.13,;-8.07,-3.7,;-6.59,-4.1,;-6.19,-5.59,;-4.81,-.44,;-3.32,-.84,;-2.23,.25,;-2.63,1.74,;-1.54,2.83,;-.05,2.43,;1.04,3.52,;2.52,3.12,;3.61,4.21,;3.21,5.7,;1.73,6.1,;.64,5.01,;4.3,6.79,;5.79,6.39,;6.88,7.48,;6.19,4.9,;5.1,3.81,;5.5,2.32,;6.99,1.93,;7.38,.44,;8.07,3.01,;7.68,4.5,;-4.12,2.14,;-5.21,1.05,)| Show InChI InChI=1S/C27H31ClFN3O2/c28-21-5-3-20(4-6-21)27(33)30-23-8-1-18(2-9-23)11-14-32-15-12-19(13-16-32)26-24-10-7-22(29)17-25(24)34-31-26/h3-7,10,17-19,23H,1-2,8-9,11-16H2,(H,30,33)/t18-,23- | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| US Patent
| 2.67 | 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, resuspended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KC... |
US Patent US8829029 (2014)
BindingDB Entry DOI: 10.7270/Q22B8WSS |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 2A
(Homo sapiens (Human)) | BDBM180701
(US8829029, 4A)Show SMILES Fc1ccc2c(noc2c1)C1CCN(CC[C@H]2CC[C@@H](CC2)NC(=O)c2ccc(nc2)N2CCOCC2)CC1 |r,wU:19.24,wD:16.17,(-8.67,3.47,;-7.34,4.23,;-6,3.47,;-4.67,4.23,;-4.67,5.78,;-3.33,6.54,;-3.33,8.08,;-6,8.08,;-6,6.54,;-7.34,5.78,;-2,5.78,;-2,4.23,;-.67,3.47,;.67,4.23,;2,3.47,;2,1.93,;3.33,1.15,;3.33,-.38,;4.67,-1.15,;6,-.38,;6,1.15,;4.67,1.93,;7.34,-1.15,;7.34,-2.69,;8.67,-3.47,;6,-3.47,;4.67,-2.69,;3.33,-3.47,;3.33,-5,;4.67,-5.78,;6,-5,;2,-5.77,;.67,-5,;-.67,-5.77,;-.67,-7.31,;.67,-8.08,;2,-7.31,;.67,5.78,;-.67,6.55,)| Show InChI InChI=1S/C30H38FN5O3/c31-24-4-7-26-27(19-24)39-34-29(26)22-10-13-35(14-11-22)12-9-21-1-5-25(6-2-21)33-30(37)23-3-8-28(32-20-23)36-15-17-38-18-16-36/h3-4,7-8,19-22,25H,1-2,5-6,9-18H2,(H,33,37)/t21-,25- | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
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| PC cid
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Similars
| US Patent
| 2.70 | 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, resuspended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KC... |
US Patent US8829029 (2014)
BindingDB Entry DOI: 10.7270/Q22B8WSS |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM180723
(US8829029, 23)Show SMILES Fc1ccc2c(noc2c1)C1CCN(CC[C@H]2CC[C@@H](CC2)NC(=O)c2ccc3OCOc3c2)CC1 |r,wU:19.24,wD:16.17,(-4.99,-7.48,;-5.39,-5.99,;-4.3,-4.9,;-4.7,-3.41,;-6.18,-3.01,;-6.58,-1.53,;-8.07,-1.13,;-8.76,-3.7,;-7.27,-4.1,;-6.87,-5.59,;-5.49,-.44,;-4.01,-.84,;-2.92,.25,;-3.32,1.74,;-2.23,2.83,;-.74,2.43,;.35,3.52,;1.84,3.12,;2.93,4.21,;2.53,5.7,;1.04,6.1,;-.05,5.01,;3.62,6.79,;5.1,6.39,;6.19,7.48,;5.5,4.9,;4.41,3.81,;4.81,2.32,;6.3,1.93,;7,.55,;8.52,.79,;8.76,2.32,;7.39,3.01,;6.99,4.5,;-4.8,2.14,;-5.89,1.05,)| Show InChI InChI=1S/C28H32FN3O4/c29-21-4-7-23-25(16-21)36-31-27(23)19-10-13-32(14-11-19)12-9-18-1-5-22(6-2-18)30-28(33)20-3-8-24-26(15-20)35-17-34-24/h3-4,7-8,15-16,18-19,22H,1-2,5-6,9-14,17H2,(H,30,33)/t18-,22- | PDB
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| PC cid
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| US Patent
| 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
Aliquots 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 KC... |
US Patent US8829029 (2014)
BindingDB Entry DOI: 10.7270/Q22B8WSS |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 2A
(Homo sapiens (Human)) | BDBM180720
(US8829029, 20)Show SMILES Fc1ccc2c(noc2c1)C1CCN(CC[C@H]2CC[C@@H](CC2)NC(=O)CC(F)(F)F)CC1 |r,wU:19.24,wD:16.17,(-3.7,-7.48,;-4.1,-5.99,;-3.01,-4.9,;-3.41,-3.41,;-4.9,-3.01,;-5.3,-1.53,;-6.79,-1.13,;-7.48,-3.7,;-5.99,-4.1,;-5.59,-5.59,;-4.21,-.44,;-2.72,-.84,;-1.63,.25,;-2.03,1.74,;-.94,2.83,;.54,2.43,;1.63,3.52,;3.12,3.12,;4.21,4.21,;3.81,5.7,;2.32,6.1,;1.23,5.01,;4.9,6.79,;6.39,6.39,;7.48,7.48,;6.79,4.9,;5.7,3.81,;4.61,2.72,;4.61,4.9,;6.79,2.72,;-3.52,2.14,;-4.61,1.05,)| Show InChI InChI=1S/C23H29F4N3O2/c24-17-3-6-19-20(13-17)32-29-22(19)16-8-11-30(12-9-16)10-7-15-1-4-18(5-2-15)28-21(31)14-23(25,26)27/h3,6,13,15-16,18H,1-2,4-5,7-12,14H2,(H,28,31)/t15-,18- | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
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DrugBank
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| PC cid
PC sid
UniChem
Similars
| US Patent
| 2.78 | 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, resuspended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KC... |
US Patent US8829029 (2014)
BindingDB Entry DOI: 10.7270/Q22B8WSS |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 2A
(Homo sapiens (Human)) | BDBM180716
(US8829029, 16)Show SMILES Cc1ccn(CC(=O)N[C@H]2CC[C@H](CCN3CCC(CC3)c3noc4cc(F)ccc34)CC2)n1 |r,wU:9.8,wD:12.12,(9.79,5.27,;8.45,4.5,;7.98,3.04,;6.44,3.04,;5.96,4.5,;4.47,4.9,;4.08,6.39,;5.17,7.48,;2.59,6.79,;1.5,5.7,;1.9,4.21,;.81,3.12,;-.68,3.52,;-1.77,2.43,;-3.25,2.83,;-4.34,1.74,;-3.94,.25,;-5.03,-.84,;-6.52,-.44,;-6.92,1.05,;-5.83,2.14,;-7.61,-1.53,;-9.1,-1.13,;-9.79,-3.7,;-8.3,-4.1,;-7.9,-5.59,;-6.41,-5.99,;-6.02,-7.48,;-5.33,-4.9,;-5.72,-3.41,;-7.21,-3.01,;-1.08,5.01,;.01,6.1,;7.21,5.41,)| Show InChI InChI=1S/C26H34FN5O2/c1-18-8-15-32(29-18)17-25(33)28-22-5-2-19(3-6-22)9-12-31-13-10-20(11-14-31)26-23-7-4-21(27)16-24(23)34-30-26/h4,7-8,15-16,19-20,22H,2-3,5-6,9-14,17H2,1H3,(H,28,33)/t19-,22- | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
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DrugBank
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| PC cid
PC sid
UniChem
| US Patent
| 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
Aliquots 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 KC... |
US Patent US8829029 (2014)
BindingDB Entry DOI: 10.7270/Q22B8WSS |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 2A
(Homo sapiens (Human)) | BDBM180721
(US8829029, 21)Show SMILES COc1cc(CC(=O)N[C@H]2CC[C@H](CCN3CCC(CC3)c3noc4cc(F)ccc34)CC2)cc(OC)c1 |r,wU:9.8,wD:12.12,(10.45,5.88,;8.96,6.28,;7.88,5.19,;6.39,5.59,;5.3,4.5,;3.81,4.9,;3.41,6.39,;4.5,7.48,;1.93,6.79,;.84,5.7,;1.23,4.21,;.15,3.12,;-1.34,3.52,;-2.43,2.43,;-3.92,2.83,;-5.01,1.74,;-4.61,.25,;-5.7,-.84,;-7.18,-.44,;-7.58,1.05,;-6.49,2.14,;-8.27,-1.53,;-9.76,-1.13,;-10.45,-3.7,;-8.96,-4.1,;-8.57,-5.59,;-7.08,-5.99,;-6.68,-7.48,;-5.99,-4.9,;-6.39,-3.41,;-7.88,-3.01,;-1.74,5.01,;-.65,6.1,;5.7,3.01,;7.18,2.62,;7.58,1.13,;9.07,.73,;8.27,3.7,)| Show InChI InChI=1S/C30H38FN3O4/c1-36-25-15-21(16-26(19-25)37-2)17-29(35)32-24-6-3-20(4-7-24)9-12-34-13-10-22(11-14-34)30-27-8-5-23(31)18-28(27)38-33-30/h5,8,15-16,18-20,22,24H,3-4,6-7,9-14,17H2,1-2H3,(H,32,35)/t20-,24- | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
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| PC cid
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Similars
| US Patent
| 2.95 | 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, resuspended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KC... |
US Patent US8829029 (2014)
BindingDB Entry DOI: 10.7270/Q22B8WSS |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM180726
(US8829029, 26)Show SMILES COCCC(=O)N[C@H]1CC[C@H](CCN2CCC(CC2)c2noc3ccc(F)cc23)CC1 |r,wU:7.6,wD:10.10,(5.82,1.49,;6.91,.4,;6.52,-1.09,;7.6,-2.18,;7.21,-3.67,;8.29,-4.75,;5.72,-4.06,;4.63,-2.98,;3.14,-3.37,;2.05,-2.29,;2.45,-.8,;1.36,.29,;-.13,-.11,;-1.21,.98,;-2.7,.58,;-3.79,1.67,;-3.39,3.16,;-1.9,3.56,;-.82,2.47,;-4.88,3.56,;-5.85,4.75,;-7.29,4.2,;-7.21,2.67,;-8.29,1.58,;-7.9,.09,;-6.41,-.31,;-6.01,-1.8,;-5.32,.78,;-5.72,2.27,;3.94,-.4,;5.03,-1.49,)| Show InChI InChI=1S/C24H34FN3O3/c1-30-15-11-23(29)26-20-5-2-17(3-6-20)8-12-28-13-9-18(10-14-28)24-21-16-19(25)4-7-22(21)31-27-24/h4,7,16-18,20H,2-3,5-6,8-15H2,1H3,(H,26,29)/t17-,20- | PDB
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| 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, resuspended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KC... |
US Patent US8829029 (2014)
BindingDB Entry DOI: 10.7270/Q22B8WSS |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 2A
(Homo sapiens (Human)) | BDBM180703
(US8829029, 4C)Show SMILES Fc1ccc2c(noc2c1)C1CCN(CC[C@H]2CC[C@@H](CC2)NC(=O)c2ccc(nn2)N2CCOCC2)CC1 |r,wU:19.24,wD:16.17,(-8.67,3.47,;-7.34,4.23,;-6,3.47,;-4.67,4.23,;-4.67,5.78,;-3.33,6.54,;-3.33,8.08,;-6,8.08,;-6,6.54,;-7.34,5.78,;-2,5.78,;-2,4.23,;-.67,3.47,;.67,4.23,;2,3.47,;2,1.93,;3.33,1.15,;3.33,-.38,;4.67,-1.15,;6,-.38,;6,1.15,;4.67,1.93,;7.34,-1.15,;7.34,-2.69,;8.67,-3.47,;6,-3.47,;6,-5,;4.67,-5.78,;3.33,-5,;3.33,-3.47,;4.67,-2.69,;2,-5.77,;.67,-5,;-.67,-5.77,;-.67,-7.31,;.67,-8.08,;2,-7.31,;.67,5.78,;-.67,6.55,)| Show InChI InChI=1S/C29H37FN6O3/c30-22-3-6-24-26(19-22)39-34-28(24)21-10-13-35(14-11-21)12-9-20-1-4-23(5-2-20)31-29(37)25-7-8-27(33-32-25)36-15-17-38-18-16-36/h3,6-8,19-21,23H,1-2,4-5,9-18H2,(H,31,37)/t20-,23- | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
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| PC cid
PC sid
UniChem
| US Patent
| 3.18 | 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, resuspended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KC... |
US Patent US8829029 (2014)
BindingDB Entry DOI: 10.7270/Q22B8WSS |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM180759
(US8829029, 54)Show SMILES Clc1ccc2c(noc2c1)C1CCN(CC[C@H]2CC[C@@H](CC2)NC(=O)CC2CC2)CC1 |r,wU:19.24,wD:16.17,(-10.11,1.15,;-8.77,1.93,;-7.44,1.15,;-6.1,1.93,;-6.1,3.47,;-4.77,4.23,;-4.77,5.78,;-7.44,5.78,;-7.44,4.23,;-8.77,3.47,;-3.44,3.47,;-3.44,1.93,;-2.1,1.15,;-.77,1.93,;.56,1.16,;.56,-.38,;1.9,-1.15,;1.9,-2.69,;3.23,-3.47,;4.56,-2.69,;4.56,-1.15,;3.23,-.38,;5.9,-3.46,;5.9,-5,;4.56,-5.78,;7.23,-5.78,;8.57,-5,;10.11,-5,;9.34,-3.67,;-.77,3.47,;-2.1,4.24,)| Show InChI InChI=1S/C25H34ClN3O2/c26-20-5-8-22-23(16-20)31-28-25(22)19-10-13-29(14-11-19)12-9-17-3-6-21(7-4-17)27-24(30)15-18-1-2-18/h5,8,16-19,21H,1-4,6-7,9-15H2,(H,27,30)/t17-,21- | PDB
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| PC cid
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UniChem
Similars
| 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, resuspended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KC... |
US Patent US8829029 (2014)
BindingDB Entry DOI: 10.7270/Q22B8WSS |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM180709
(US8829029, 9)Show SMILES CC(C)(C)Oc1ccc(cc1)C(=O)N[C@H]1CC[C@H](CCN2CCC(CC2)c2noc3cc(F)ccc23)CC1 |r,wU:14.14,wD:17.18,(5.64,-1.05,;7.18,-1.05,;6.1,-2.14,;8.67,-1.45,;6.79,.44,;6.39,1.93,;4.9,2.32,;4.5,3.81,;5.59,4.9,;7.08,4.5,;7.48,3.01,;5.19,6.39,;6.28,7.48,;3.7,6.79,;2.62,5.7,;3.01,4.21,;1.93,3.12,;.44,3.52,;-.65,2.43,;-2.14,2.83,;-3.23,1.74,;-2.83,.25,;-3.92,-.84,;-5.41,-.44,;-5.8,1.05,;-4.72,2.14,;-6.49,-1.53,;-7.98,-1.13,;-8.67,-3.7,;-7.18,-4.1,;-6.79,-5.59,;-5.3,-5.99,;-4.9,-7.48,;-4.21,-4.9,;-4.61,-3.41,;-6.1,-3.01,;.04,5.01,;1.13,6.1,)| Show InChI InChI=1S/C31H40FN3O3/c1-31(2,3)37-26-11-6-23(7-12-26)30(36)33-25-9-4-21(5-10-25)14-17-35-18-15-22(16-19-35)29-27-13-8-24(32)20-28(27)38-34-29/h6-8,11-13,20-22,25H,4-5,9-10,14-19H2,1-3H3,(H,33,36)/t21-,25- | PDB
UniProtKB/SwissProt
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| PC cid
PC sid
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Similars
| US Patent
| 3.42 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
US Patent
| Assay Description
Aliquots 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 KC... |
US Patent US8829029 (2014)
BindingDB Entry DOI: 10.7270/Q22B8WSS |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM180710
(US8829029, 10)Show SMILES Fc1ccc2c(noc2c1)C1CCN(CC[C@H]2CC[C@@H](CC2)NC(=O)c2ccc(Cl)cc2)CC1 |r,wU:19.24,wD:16.17,(-4.3,-7.48,;-4.7,-5.99,;-3.61,-4.9,;-4.01,-3.41,;-5.5,-3.01,;-5.9,-1.53,;-7.38,-1.13,;-8.07,-3.7,;-6.59,-4.1,;-6.19,-5.59,;-4.81,-.44,;-3.32,-.84,;-2.23,.25,;-2.63,1.74,;-1.54,2.83,;-.05,2.43,;1.04,3.52,;2.52,3.12,;3.61,4.21,;3.21,5.7,;1.73,6.1,;.64,5.01,;4.3,6.79,;5.79,6.39,;6.88,7.48,;6.19,4.9,;5.1,3.81,;5.5,2.32,;6.99,1.93,;7.38,.44,;8.07,3.01,;7.68,4.5,;-4.12,2.14,;-5.21,1.05,)| Show InChI InChI=1S/C27H31ClFN3O2/c28-21-5-3-20(4-6-21)27(33)30-23-8-1-18(2-9-23)11-14-32-15-12-19(13-16-32)26-24-10-7-22(29)17-25(24)34-31-26/h3-7,10,17-19,23H,1-2,8-9,11-16H2,(H,30,33)/t18-,23- | PDB
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| 3.50 | 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, resuspended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KC... |
US Patent US8829029 (2014)
BindingDB Entry DOI: 10.7270/Q22B8WSS |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 2A
(Homo sapiens (Human)) | BDBM180708
(US8829029, 8)Show SMILES COc1ccc(cc1)C(=O)N[C@H]1CC[C@H](CCN2CCC(CC2)c2noc3cc(F)ccc23)CC1 |r,wU:11.11,wD:14.15,(6.3,-.65,;7.38,.44,;6.99,1.93,;5.5,2.32,;5.1,3.81,;6.19,4.9,;7.68,4.5,;8.07,3.01,;5.79,6.39,;6.88,7.48,;4.3,6.79,;3.21,5.7,;3.61,4.21,;2.52,3.12,;1.04,3.52,;-.05,2.43,;-1.54,2.83,;-2.63,1.74,;-2.23,.25,;-3.32,-.84,;-4.81,-.44,;-5.21,1.05,;-4.12,2.14,;-5.9,-1.53,;-7.38,-1.13,;-8.07,-3.7,;-6.59,-4.1,;-6.19,-5.59,;-4.7,-5.99,;-4.3,-7.48,;-3.61,-4.9,;-4.01,-3.41,;-5.5,-3.01,;.64,5.01,;1.73,6.1,)| Show InChI InChI=1S/C28H34FN3O3/c1-34-24-9-4-21(5-10-24)28(33)30-23-7-2-19(3-8-23)12-15-32-16-13-20(14-17-32)27-25-11-6-22(29)18-26(25)35-31-27/h4-6,9-11,18-20,23H,2-3,7-8,12-17H2,1H3,(H,30,33)/t19-,23- | PDB
MMDB
Reactome pathway
KEGG
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| 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, resuspended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KC... |
US Patent US8829029 (2014)
BindingDB Entry DOI: 10.7270/Q22B8WSS |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM180735
(US8829029, 34B)Show SMILES Clc1ccc2c(noc2c1)C1CCN(CC[C@H]2CC[C@@H](CC2)NC(=O)C[C@H]2CCCCO2)CC1 |r,wU:19.24,26.28,wD:16.17,(-8.67,3.46,;-7.34,4.23,;-6,3.46,;-4.67,4.23,;-4.67,5.77,;-3.33,6.54,;-3.33,8.08,;-6,8.08,;-6,6.54,;-7.34,5.77,;-2,5.77,;-.67,6.54,;.67,5.77,;.67,4.23,;2,3.47,;2,1.93,;3.33,1.16,;3.33,-.38,;4.67,-1.15,;6,-.38,;6,1.16,;4.67,1.93,;7.34,-1.15,;7.34,-2.69,;8.67,-3.46,;6,-3.46,;6,-5,;7.34,-5.77,;7.34,-7.31,;6,-8.08,;4.67,-7.31,;4.67,-5.77,;-.67,3.46,;-2,4.23,)| Show InChI InChI=1S/C27H38ClN3O3/c28-21-6-9-24-25(17-21)34-30-27(24)20-11-14-31(15-12-20)13-10-19-4-7-22(8-5-19)29-26(32)18-23-3-1-2-16-33-23/h6,9,17,19-20,22-23H,1-5,7-8,10-16,18H2,(H,29,32)/t19-,22-,23-/m1/s1 | PDB
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| 3.71 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
US Patent
| Assay Description
Aliquots 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 KC... |
US Patent US8829029 (2014)
BindingDB Entry DOI: 10.7270/Q22B8WSS |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM180754
(US8829029, 49)Show SMILES COc1ccc(cc1)S(=O)(=O)N[C@H]1CC[C@H](CCN2CCC(CC2)c2noc3cc(F)ccc23)CC1 |r,wU:12.12,wD:15.16,(10.67,.1,;10.67,1.64,;9.34,2.41,;8,1.64,;6.67,2.41,;6.67,3.95,;8,4.72,;9.34,3.95,;5.33,4.72,;6.1,6.06,;4.56,3.39,;4,5.49,;2.67,4.72,;2.67,3.18,;1.33,2.41,;,3.18,;-1.33,2.41,;-2.67,3.18,;-4,2.41,;-4,.87,;-5.33,.1,;-6.67,.87,;-6.67,2.41,;-5.33,3.18,;-8,.1,;-9.34,.87,;-10.67,-1.44,;-9.34,-2.21,;-9.34,-3.75,;-8,-4.52,;-8,-6.06,;-6.67,-3.75,;-6.67,-2.21,;-8,-1.44,;,4.72,;1.33,5.49,)| Show InChI InChI=1S/C27H34FN3O4S/c1-34-23-7-9-24(10-8-23)36(32,33)30-22-5-2-19(3-6-22)12-15-31-16-13-20(14-17-31)27-25-11-4-21(28)18-26(25)35-29-27/h4,7-11,18-20,22,30H,2-3,5-6,12-17H2,1H3/t19-,22- | PDB
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| 3.72 | 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, resuspended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KC... |
US Patent US8829029 (2014)
BindingDB Entry DOI: 10.7270/Q22B8WSS |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM180713
(US8829029, 13)Show SMILES COc1cc(ccn1)C(=O)N[C@H]1CC[C@H](CCN2CCC(CC2)c2noc3cc(F)ccc23)CC1 |r,wU:11.11,wD:14.15,(9.02,1.13,;8.62,2.62,;7.13,3.01,;6.73,4.5,;5.25,4.9,;4.16,3.81,;4.56,2.32,;6.04,1.93,;4.85,6.39,;5.94,7.48,;3.36,6.79,;2.27,5.7,;2.67,4.21,;1.58,3.12,;.09,3.52,;-1,2.43,;-2.48,2.83,;-3.57,1.74,;-3.17,.25,;-4.26,-.84,;-5.75,-.44,;-6.15,1.05,;-5.06,2.14,;-6.84,-1.53,;-8.33,-1.13,;-9.02,-3.7,;-7.53,-4.1,;-7.13,-5.59,;-5.64,-5.99,;-5.25,-7.48,;-4.56,-4.9,;-4.95,-3.41,;-6.44,-3.01,;-.31,5.01,;.78,6.1,)| Show InChI InChI=1S/C27H33FN4O3/c1-34-25-16-20(8-12-29-25)27(33)30-22-5-2-18(3-6-22)9-13-32-14-10-19(11-15-32)26-23-7-4-21(28)17-24(23)35-31-26/h4,7-8,12,16-19,22H,2-3,5-6,9-11,13-15H2,1H3,(H,30,33)/t18-,22- | PDB
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| US Patent
| 3.74 | 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, resuspended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KC... |
US Patent US8829029 (2014)
BindingDB Entry DOI: 10.7270/Q22B8WSS |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 2A
(Homo sapiens (Human)) | BDBM180702
(US8829029, 4B)Show SMILES Fc1ccc2c(noc2c1)C1CCN(CC[C@H]2CC[C@@H](CC2)NC(=O)c2cnc(cn2)N2CCOCC2)CC1 |r,wU:19.24,wD:16.17,(-8.67,3.47,;-7.34,4.23,;-6,3.47,;-4.67,4.23,;-4.67,5.78,;-3.33,6.54,;-3.33,8.08,;-6,8.08,;-6,6.54,;-7.34,5.78,;-2,5.78,;-2,4.23,;-.67,3.47,;.67,4.23,;2,3.47,;2,1.93,;3.33,1.15,;3.33,-.38,;4.67,-1.15,;6,-.38,;6,1.15,;4.67,1.93,;7.34,-1.15,;7.34,-2.69,;8.67,-3.47,;6,-3.47,;6,-5,;4.67,-5.78,;3.33,-5,;3.33,-3.47,;4.67,-2.69,;2,-5.77,;.67,-5,;-.67,-5.77,;-.67,-7.31,;.67,-8.08,;2,-7.31,;.67,5.78,;-.67,6.55,)| Show InChI InChI=1S/C29H37FN6O3/c30-22-3-6-24-26(17-22)39-34-28(24)21-8-11-35(12-9-21)10-7-20-1-4-23(5-2-20)33-29(37)25-18-32-27(19-31-25)36-13-15-38-16-14-36/h3,6,17-21,23H,1-2,4-5,7-16H2,(H,33,37)/t20-,23- | PDB
MMDB
Reactome pathway
KEGG
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| PC cid
PC sid
UniChem
| US Patent
| 3.81 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
US Patent
| Assay Description
Aliquots 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 KC... |
US Patent US8829029 (2014)
BindingDB Entry DOI: 10.7270/Q22B8WSS |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM180730
(US8829029, 30)Show SMILES Fc1ccc2onc(C3CCN(CC[C@H]4CC[C@@H](CC4)NC(=O)c4ccc5OCOc5c4)CC3)c2c1 |r,wU:17.20,wD:14.13,(-2.81,-6.04,;-4.3,-5.64,;-5.39,-6.73,;-6.87,-6.33,;-7.27,-4.85,;-8.76,-4.45,;-8.07,-1.87,;-6.58,-2.27,;-5.49,-1.18,;-4.01,-1.58,;-2.92,-.49,;-3.32,1,;-2.23,2.09,;-.74,1.69,;.35,2.78,;1.84,2.38,;2.93,3.47,;2.53,4.95,;1.04,5.35,;-.05,4.26,;3.62,6.04,;5.1,5.64,;6.19,6.73,;5.5,4.16,;4.41,3.07,;4.81,1.58,;6.3,1.18,;7,-.19,;8.52,.05,;8.76,1.57,;7.39,2.27,;6.99,3.76,;-4.8,1.39,;-5.89,.31,;-6.18,-3.76,;-4.7,-4.16,)| Show InChI InChI=1S/C28H32FN3O4/c29-21-4-8-24-23(16-21)27(31-36-24)19-10-13-32(14-11-19)12-9-18-1-5-22(6-2-18)30-28(33)20-3-7-25-26(15-20)35-17-34-25/h3-4,7-8,15-16,18-19,22H,1-2,5-6,9-14,17H2,(H,30,33)/t18-,22- | PDB
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| 3.86 | 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, resuspended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KC... |
US Patent US8829029 (2014)
BindingDB Entry DOI: 10.7270/Q22B8WSS |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM180745
(US8829029, 42B)Show SMILES CO[C@]1(C)CC[C@H](CC(=O)N[C@H]2CC[C@H](CCN3CCC(CC3)c3noc4cc(Cl)ccc34)CC2)CC1 |r,wU:11.10,6.6,2.1,wD:14.14,2.2,(10.2,-8.06,;9.8,-6.57,;8.47,-5.8,;7.14,-6.57,;9.8,-5.03,;9.8,-3.49,;8.47,-2.72,;8.47,-1.18,;7.14,-.41,;7.14,1.13,;5.8,-1.18,;4.47,-.41,;3.13,-1.18,;1.8,-.41,;1.8,1.13,;.47,1.9,;.47,3.44,;-.87,4.21,;-.87,5.75,;-2.2,6.52,;-3.53,5.75,;-3.53,4.21,;-2.2,3.44,;-4.87,6.52,;-4.87,8.06,;-7.53,8.06,;-7.53,6.52,;-8.87,5.75,;-8.87,4.21,;-10.2,3.44,;-7.53,3.44,;-6.2,4.21,;-6.2,5.75,;3.13,1.9,;4.47,1.13,;7.14,-3.49,;7.14,-5.03,)| Show InChI InChI=1S/C30H44ClN3O3/c1-30(36-2)14-9-22(10-15-30)19-28(35)32-25-6-3-21(4-7-25)11-16-34-17-12-23(13-18-34)29-26-8-5-24(31)20-27(26)37-33-29/h5,8,20-23,25H,3-4,6-7,9-19H2,1-2H3,(H,32,35)/t21-,22-,25-,30+ | PDB
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| 4 | 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, resuspended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KC... |
US Patent US8829029 (2014)
BindingDB Entry DOI: 10.7270/Q22B8WSS |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM180707
(US8829029, 7)Show SMILES Fc1ccc2c(noc2c1)C1CCN(CC[C@H]2CC[C@@H](CC2)NC(=O)Cc2ccc3OCOc3c2)CC1 |r,wU:19.24,wD:16.17,(-6.64,-7.48,;-7.03,-5.99,;-5.95,-4.9,;-6.34,-3.41,;-7.83,-3.01,;-8.23,-1.53,;-9.72,-1.13,;-10.41,-3.7,;-8.92,-4.1,;-8.52,-5.59,;-7.14,-.44,;-5.65,-.84,;-4.56,.25,;-4.96,1.74,;-3.87,2.83,;-2.39,2.43,;-1.3,3.52,;.19,3.12,;1.28,4.21,;.88,5.7,;-.61,6.1,;-1.7,5.01,;1.97,6.79,;3.46,6.39,;4.55,7.48,;3.86,4.9,;5.34,4.5,;5.74,3.01,;7.23,2.62,;8.32,3.7,;9.86,3.62,;10.41,5.06,;9.21,6.03,;7.92,5.19,;6.43,5.59,;-6.45,2.14,;-7.54,1.05,)| Show InChI InChI=1S/C29H34FN3O4/c30-22-4-7-24-26(17-22)37-32-29(24)21-10-13-33(14-11-21)12-9-19-1-5-23(6-2-19)31-28(34)16-20-3-8-25-27(15-20)36-18-35-25/h3-4,7-8,15,17,19,21,23H,1-2,5-6,9-14,16,18H2,(H,31,34)/t19-,23- | PDB
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| 4.01 | 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, resuspended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KC... |
US Patent US8829029 (2014)
BindingDB Entry DOI: 10.7270/Q22B8WSS |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 2A
(Homo sapiens (Human)) | BDBM180754
(US8829029, 49)Show SMILES COc1ccc(cc1)S(=O)(=O)N[C@H]1CC[C@H](CCN2CCC(CC2)c2noc3cc(F)ccc23)CC1 |r,wU:12.12,wD:15.16,(10.67,.1,;10.67,1.64,;9.34,2.41,;8,1.64,;6.67,2.41,;6.67,3.95,;8,4.72,;9.34,3.95,;5.33,4.72,;6.1,6.06,;4.56,3.39,;4,5.49,;2.67,4.72,;2.67,3.18,;1.33,2.41,;,3.18,;-1.33,2.41,;-2.67,3.18,;-4,2.41,;-4,.87,;-5.33,.1,;-6.67,.87,;-6.67,2.41,;-5.33,3.18,;-8,.1,;-9.34,.87,;-10.67,-1.44,;-9.34,-2.21,;-9.34,-3.75,;-8,-4.52,;-8,-6.06,;-6.67,-3.75,;-6.67,-2.21,;-8,-1.44,;,4.72,;1.33,5.49,)| Show InChI InChI=1S/C27H34FN3O4S/c1-34-23-7-9-24(10-8-23)36(32,33)30-22-5-2-19(3-6-22)12-15-31-16-13-20(14-17-31)27-25-11-4-21(28)18-26(25)35-29-27/h4,7-11,18-20,22,30H,2-3,5-6,12-17H2,1H3/t19-,22- | PDB
MMDB
Reactome pathway
KEGG
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| PC cid
PC sid
UniChem
Similars
| US Patent
| 4.39 | 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, resuspended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KC... |
US Patent US8829029 (2014)
BindingDB Entry DOI: 10.7270/Q22B8WSS |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM180708
(US8829029, 8)Show SMILES COc1ccc(cc1)C(=O)N[C@H]1CC[C@H](CCN2CCC(CC2)c2noc3cc(F)ccc23)CC1 |r,wU:11.11,wD:14.15,(6.3,-.65,;7.38,.44,;6.99,1.93,;5.5,2.32,;5.1,3.81,;6.19,4.9,;7.68,4.5,;8.07,3.01,;5.79,6.39,;6.88,7.48,;4.3,6.79,;3.21,5.7,;3.61,4.21,;2.52,3.12,;1.04,3.52,;-.05,2.43,;-1.54,2.83,;-2.63,1.74,;-2.23,.25,;-3.32,-.84,;-4.81,-.44,;-5.21,1.05,;-4.12,2.14,;-5.9,-1.53,;-7.38,-1.13,;-8.07,-3.7,;-6.59,-4.1,;-6.19,-5.59,;-4.7,-5.99,;-4.3,-7.48,;-3.61,-4.9,;-4.01,-3.41,;-5.5,-3.01,;.64,5.01,;1.73,6.1,)| Show InChI InChI=1S/C28H34FN3O3/c1-34-24-9-4-21(5-10-24)28(33)30-23-7-2-19(3-8-23)12-15-32-16-13-20(14-17-32)27-25-11-6-22(29)18-26(25)35-31-27/h4-6,9-11,18-20,23H,2-3,7-8,12-17H2,1H3,(H,30,33)/t19-,23- | PDB
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| 4.53 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
US Patent
| Assay Description
Aliquots 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 KC... |
US Patent US8829029 (2014)
BindingDB Entry DOI: 10.7270/Q22B8WSS |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM180711
(US8829029, 11)Show SMILES Fc1ccc2c(noc2c1)C1CCN(CC[C@H]2CC[C@@H](CC2)NC(=O)c2ccc(cc2)N2CCS(=O)(=O)CC2)CC1 |r,wU:19.24,wD:16.17,(-4.9,-7.48,;-5.3,-5.99,;-4.21,-4.9,;-4.61,-3.41,;-6.1,-3.01,;-6.49,-1.53,;-7.98,-1.13,;-8.67,-3.7,;-7.18,-4.1,;-6.79,-5.59,;-5.41,-.44,;-3.92,-.84,;-2.83,.25,;-3.23,1.74,;-2.14,2.83,;-.65,2.43,;.44,3.52,;1.93,3.12,;3.01,4.21,;2.62,5.7,;1.13,6.1,;.04,5.01,;3.7,6.79,;5.19,6.39,;6.28,7.48,;5.59,4.9,;4.5,3.81,;4.9,2.32,;6.39,1.93,;7.48,3.01,;7.08,4.5,;6.79,.44,;5.7,-.65,;6.1,-2.14,;7.58,-2.54,;7.18,-4.02,;8.67,-3.63,;8.67,-1.45,;8.27,.04,;-4.72,2.14,;-5.8,1.05,)| Show InChI InChI=1S/C31H39FN4O4S/c32-25-5-10-28-29(21-25)40-34-30(28)23-12-15-35(16-13-23)14-11-22-1-6-26(7-2-22)33-31(37)24-3-8-27(9-4-24)36-17-19-41(38,39)20-18-36/h3-5,8-10,21-23,26H,1-2,6-7,11-20H2,(H,33,37)/t22-,26- | PDB
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| 4.67 | 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, resuspended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KC... |
US Patent US8829029 (2014)
BindingDB Entry DOI: 10.7270/Q22B8WSS |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM180699
(US8829029, 3)Show SMILES COCCC(=O)N[C@H]1CC[C@H](CCN2CCC(CC2)c2noc3cc(F)ccc23)CC1 |r,wU:7.6,wD:10.10,(9.34,.38,;8,1.15,;8,2.69,;6.67,3.46,;6.67,5,;8,5.77,;5.33,5.77,;4,5,;4,3.46,;2.67,2.69,;1.33,3.46,;,2.69,;-1.33,3.46,;-2.67,2.69,;-2.67,1.15,;-4,.38,;-5.33,1.15,;-5.33,2.69,;-4,3.46,;-6.67,.38,;-8,1.15,;-9.34,-1.16,;-8,-1.93,;-8,-3.47,;-6.67,-4.24,;-6.67,-5.78,;-5.33,-3.47,;-5.33,-1.93,;-6.67,-1.16,;1.33,5,;2.67,5.78,)| Show InChI InChI=1S/C24H34FN3O3/c1-30-15-11-23(29)26-20-5-2-17(3-6-20)8-12-28-13-9-18(10-14-28)24-21-7-4-19(25)16-22(21)31-27-24/h4,7,16-18,20H,2-3,5-6,8-15H2,1H3,(H,26,29)/t17-,20- | PDB
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| 4.75 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
US Patent
| Assay Description
Aliquots 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 KC... |
US Patent US8829029 (2014)
BindingDB Entry DOI: 10.7270/Q22B8WSS |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM180697
(US8829029, 1)Show SMILES CC(=O)N[C@H]1CC[C@H](CCN2CCC(CC2)c2noc3cc(F)ccc23)CC1 |r,wU:4.3,wD:7.7,(6,-5.78,;7.34,-5,;8.67,-5.78,;7.34,-3.47,;6,-2.69,;4.67,-3.47,;3.33,-2.69,;3.33,-1.15,;2,-.38,;2,1.15,;.67,1.93,;-.67,1.15,;-2,1.93,;-2,3.47,;-.67,4.24,;.67,3.47,;-3.33,4.23,;-3.33,5.78,;-6,5.78,;-6,4.23,;-7.34,3.47,;-7.34,1.93,;-8.67,1.15,;-6,1.15,;-4.67,1.93,;-4.67,3.47,;4.67,-.38,;6,-1.15,)| Show InChI InChI=1S/C22H30FN3O2/c1-15(27)24-19-5-2-16(3-6-19)8-11-26-12-9-17(10-13-26)22-20-7-4-18(23)14-21(20)28-25-22/h4,7,14,16-17,19H,2-3,5-6,8-13H2,1H3,(H,24,27)/t16-,19- | PDB
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| 4.96 | 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, resuspended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KC... |
US Patent US8829029 (2014)
BindingDB Entry DOI: 10.7270/Q22B8WSS |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 2A
(Homo sapiens (Human)) | BDBM180753
(US8829029, 48)Show SMILES Fc1ccc2c(noc2c1)C1CCN(CC[C@H]2CC[C@@H](CC2)NS(=O)(=O)c2ccc(Cl)cc2)CC1 |r,wU:19.24,wD:16.17,(-8,-6.06,;-8,-4.52,;-6.67,-3.75,;-6.67,-2.21,;-8,-1.44,;-8,.1,;-9.34,.87,;-10.67,-1.44,;-9.34,-2.21,;-9.34,-3.75,;-6.67,.87,;-5.33,.1,;-4,.87,;-4,2.41,;-2.67,3.18,;-1.33,2.41,;,3.18,;1.33,2.41,;2.67,3.18,;2.67,4.72,;1.33,5.49,;,4.72,;4,5.49,;5.33,4.72,;6.1,6.06,;4.56,3.39,;6.67,3.95,;6.67,2.41,;8,1.64,;9.34,2.41,;10.67,1.64,;9.34,3.95,;8,4.72,;-5.33,3.18,;-6.67,2.41,)| Show InChI InChI=1S/C26H31ClFN3O3S/c27-20-3-8-23(9-4-20)35(32,33)30-22-6-1-18(2-7-22)11-14-31-15-12-19(13-16-31)26-24-10-5-21(28)17-25(24)34-29-26/h3-5,8-10,17-19,22,30H,1-2,6-7,11-16H2/t18-,22- | PDB
MMDB
Reactome pathway
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| 5.13 | 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, resuspended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KC... |
US Patent US8829029 (2014)
BindingDB Entry DOI: 10.7270/Q22B8WSS |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM180720
(US8829029, 20)Show SMILES Fc1ccc2c(noc2c1)C1CCN(CC[C@H]2CC[C@@H](CC2)NC(=O)CC(F)(F)F)CC1 |r,wU:19.24,wD:16.17,(-3.7,-7.48,;-4.1,-5.99,;-3.01,-4.9,;-3.41,-3.41,;-4.9,-3.01,;-5.3,-1.53,;-6.79,-1.13,;-7.48,-3.7,;-5.99,-4.1,;-5.59,-5.59,;-4.21,-.44,;-2.72,-.84,;-1.63,.25,;-2.03,1.74,;-.94,2.83,;.54,2.43,;1.63,3.52,;3.12,3.12,;4.21,4.21,;3.81,5.7,;2.32,6.1,;1.23,5.01,;4.9,6.79,;6.39,6.39,;7.48,7.48,;6.79,4.9,;5.7,3.81,;4.61,2.72,;4.61,4.9,;6.79,2.72,;-3.52,2.14,;-4.61,1.05,)| Show InChI InChI=1S/C23H29F4N3O2/c24-17-3-6-19-20(13-17)32-29-22(19)16-8-11-30(12-9-16)10-7-15-1-4-18(5-2-15)28-21(31)14-23(25,26)27/h3,6,13,15-16,18H,1-2,4-5,7-12,14H2,(H,28,31)/t15-,18- | PDB
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| 5.19 | 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, resuspended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KC... |
US Patent US8829029 (2014)
BindingDB Entry DOI: 10.7270/Q22B8WSS |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM180712
(US8829029, 12)Show SMILES Fc1ccc2c(noc2c1)C1CCN(CC[C@H]2CC[C@@H](CC2)NC(=O)c2ccnc(c2)N2CCOCC2)CC1 |r,wU:19.24,wD:16.17,(-6.53,-7.48,;-6.93,-5.99,;-5.84,-4.9,;-6.24,-3.41,;-7.73,-3.01,;-8.13,-1.53,;-9.62,-1.13,;-10.31,-3.7,;-8.82,-4.1,;-8.42,-5.59,;-7.04,-.44,;-5.55,-.84,;-4.46,.25,;-4.86,1.74,;-3.77,2.83,;-2.28,2.43,;-1.2,3.52,;.29,3.12,;1.38,4.21,;.98,5.7,;-.51,6.1,;-1.59,5.01,;2.07,6.79,;3.56,6.39,;4.65,7.48,;3.96,4.9,;2.87,3.81,;3.27,2.32,;4.75,1.93,;5.84,3.01,;5.44,4.5,;7.33,2.62,;7.73,1.13,;9.22,.73,;10.31,1.82,;9.91,3.31,;8.42,3.7,;-6.35,2.14,;-7.44,1.05,)| Show InChI InChI=1S/C30H38FN5O3/c31-24-3-6-26-27(20-24)39-34-29(26)22-9-13-35(14-10-22)12-8-21-1-4-25(5-2-21)33-30(37)23-7-11-32-28(19-23)36-15-17-38-18-16-36/h3,6-7,11,19-22,25H,1-2,4-5,8-10,12-18H2,(H,33,37)/t21-,25- | PDB
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| 5.75 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
US Patent
| Assay Description
Aliquots 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 KC... |
US Patent US8829029 (2014)
BindingDB Entry DOI: 10.7270/Q22B8WSS |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 2A
(Homo sapiens (Human)) | BDBM180733
(US8829029, 34)Show SMILES Clc1ccc2c(noc2c1)C1CCN(CC[C@H]2CC[C@@H](CC2)NC(=O)CC2CCCCO2)CC1 |r,wU:19.24,wD:16.17,(-8.67,3.46,;-7.34,4.23,;-6,3.46,;-4.67,4.23,;-4.67,5.77,;-3.33,6.54,;-3.33,8.08,;-6,8.08,;-6,6.54,;-7.34,5.77,;-2,5.77,;-.67,6.54,;.67,5.77,;.67,4.23,;2,3.47,;2,1.93,;3.33,1.16,;3.33,-.38,;4.67,-1.15,;6,-.38,;6,1.16,;4.67,1.93,;7.34,-1.15,;7.34,-2.69,;8.67,-3.46,;6,-3.46,;6,-5,;7.34,-5.77,;7.34,-7.31,;6,-8.08,;4.67,-7.31,;4.67,-5.77,;-.67,3.46,;-2,4.23,)| Show InChI InChI=1S/C27H38ClN3O3/c28-21-6-9-24-25(17-21)34-30-27(24)20-11-14-31(15-12-20)13-10-19-4-7-22(8-5-19)29-26(32)18-23-3-1-2-16-33-23/h6,9,17,19-20,22-23H,1-5,7-8,10-16,18H2,(H,29,32)/t19-,22-,23? | PDB
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| 5.83 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
US Patent
| Assay Description
Aliquots 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 KC... |
US Patent US8829029 (2014)
BindingDB Entry DOI: 10.7270/Q22B8WSS |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM180752
(US8829029, 47)Show SMILES CCS(=O)(=O)N[C@H]1CC[C@H](CCN2CCC(CC2)c2noc3cc(F)ccc23)CC1 |r,wU:6.5,wD:9.9,(8.67,2.41,;8.67,3.95,;7.34,4.72,;8.11,6.06,;6.57,3.39,;6,5.49,;4.67,4.72,;4.67,3.18,;3.33,2.41,;2,3.18,;.67,2.41,;-.67,3.18,;-2,2.41,;-2,.87,;-3.33,.1,;-4.67,.87,;-4.67,2.41,;-3.33,3.18,;-6,.1,;-7.34,.87,;-8.67,-1.44,;-7.34,-2.21,;-7.34,-3.75,;-6,-4.52,;-6,-6.06,;-4.67,-3.75,;-4.67,-2.21,;-6,-1.44,;2,4.72,;3.33,5.49,)| Show InChI InChI=1S/C22H32FN3O3S/c1-2-30(27,28)25-19-6-3-16(4-7-19)9-12-26-13-10-17(11-14-26)22-20-8-5-18(23)15-21(20)29-24-22/h5,8,15-17,19,25H,2-4,6-7,9-14H2,1H3/t16-,19- | PDB
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| 5.85 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
US Patent
| Assay Description
Aliquots 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 KC... |
US Patent US8829029 (2014)
BindingDB Entry DOI: 10.7270/Q22B8WSS |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM180753
(US8829029, 48)Show SMILES Fc1ccc2c(noc2c1)C1CCN(CC[C@H]2CC[C@@H](CC2)NS(=O)(=O)c2ccc(Cl)cc2)CC1 |r,wU:19.24,wD:16.17,(-8,-6.06,;-8,-4.52,;-6.67,-3.75,;-6.67,-2.21,;-8,-1.44,;-8,.1,;-9.34,.87,;-10.67,-1.44,;-9.34,-2.21,;-9.34,-3.75,;-6.67,.87,;-5.33,.1,;-4,.87,;-4,2.41,;-2.67,3.18,;-1.33,2.41,;,3.18,;1.33,2.41,;2.67,3.18,;2.67,4.72,;1.33,5.49,;,4.72,;4,5.49,;5.33,4.72,;6.1,6.06,;4.56,3.39,;6.67,3.95,;6.67,2.41,;8,1.64,;9.34,2.41,;10.67,1.64,;9.34,3.95,;8,4.72,;-5.33,3.18,;-6.67,2.41,)| Show InChI InChI=1S/C26H31ClFN3O3S/c27-20-3-8-23(9-4-20)35(32,33)30-22-6-1-18(2-7-22)11-14-31-15-12-19(13-16-31)26-24-10-5-21(28)17-25(24)34-29-26/h3-5,8-10,17-19,22,30H,1-2,6-7,11-16H2/t18-,22- | PDB
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| 5.87 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
US Patent
| Assay Description
Aliquots 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 KC... |
US Patent US8829029 (2014)
BindingDB Entry DOI: 10.7270/Q22B8WSS |
More data for this
Ligand-Target Pair | |
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