Found 169 hits Enz. Inhib. hit(s) with all data for entry = 50048171 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)) | BDBM50207116
(CHEMBL3905247 | US9550741, I-4)Show SMILES O=C(N[C@H]1CC[C@H](CCN2CCN(CC2)c2nsc3ccccc23)CC1)c1cc2ccccc2[nH]1 |r,wU:6.6,wD:3.2,(25.87,-26.54,;26.59,-25.21,;25.82,-23.88,;24.29,-23.88,;23.52,-22.54,;21.97,-22.54,;21.2,-23.88,;19.67,-23.88,;18.9,-22.54,;17.36,-22.54,;16.59,-23.88,;15.06,-23.88,;14.29,-22.54,;15.06,-21.21,;16.59,-21.21,;12.75,-22.54,;11.83,-23.78,;10.4,-23.31,;10.4,-21.77,;9.27,-20.75,;9.58,-19.21,;11.07,-18.75,;12.13,-19.78,;11.83,-21.26,;21.97,-25.21,;23.52,-25.21,;28.13,-25.11,;28.95,-23.83,;30.43,-24.24,;31.72,-23.36,;33.1,-24.08,;33.15,-25.62,;31.87,-26.44,;30.48,-25.77,;29.05,-26.29,)| Show InChI InChI=1S/C28H33N5OS/c34-28(25-19-21-5-1-3-7-24(21)30-25)29-22-11-9-20(10-12-22)13-14-32-15-17-33(18-16-32)27-23-6-2-4-8-26(23)35-31-27/h1-8,19-20,22,30H,9-18H2,(H,29,34)/t20-,22- | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet 
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 0.0290 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Shanghai Jiao Tong University
Curated by ChEMBL
| Assay Description
Displacement of [3H]methyl-spiperone from recombinant human D3 receptor expressed in CHO cell membranes after 60 mins by scintillation counting metho... |
Eur J Med Chem 123: 332-353 (2016)
Article DOI: 10.1016/j.ejmech.2016.07.038
BindingDB Entry DOI: 10.7270/Q2GH9KXP |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM50207143
(CHEMBL3966842 | US9550741, II-1)Show SMILES O=S(=O)(N[C@H]1CC[C@H](CCN2CCN(CC2)c2nsc3ccccc23)CC1)c1cccs1 |r,wU:4.3,wD:7.7,(11.63,-23.22,;13.07,-23.76,;11.88,-24.73,;13.9,-22.46,;15.43,-22.53,;16.27,-21.24,;17.8,-21.31,;18.51,-22.68,;20.04,-22.75,;20.87,-21.45,;22.41,-21.53,;23.25,-20.23,;24.78,-20.3,;25.49,-21.67,;24.66,-22.97,;23.12,-22.9,;27.03,-21.75,;27.88,-23.03,;29.36,-22.62,;29.43,-21.08,;30.62,-20.11,;30.37,-18.59,;28.93,-18.05,;27.74,-19.02,;27.99,-20.54,;17.68,-23.98,;16.14,-23.9,;13.77,-25.13,;15.29,-25.35,;15.54,-26.87,;14.18,-27.58,;13.08,-26.5,)| Show InChI InChI=1S/C23H30N4O2S3/c28-32(29,22-6-3-17-30-22)25-19-9-7-18(8-10-19)11-12-26-13-15-27(16-14-26)23-20-4-1-2-5-21(20)31-24-23/h1-6,17-19,25H,7-16H2/t18-,19- | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.0430 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Shanghai Jiao Tong University
Curated by ChEMBL
| Assay Description
Displacement of [3H]methyl-spiperone from recombinant human D3 receptor expressed in CHO cell membranes after 60 mins by scintillation counting metho... |
Eur J Med Chem 123: 332-353 (2016)
Article DOI: 10.1016/j.ejmech.2016.07.038
BindingDB Entry DOI: 10.7270/Q2GH9KXP |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM50207162
(CHEMBL3918755 | US9550741, IV-1)Show SMILES O=C(N[C@H]1CC[C@H](CCN2CCN(CC2)c2nsc3ccccc23)CC1)Nc1ccccc1 |r,wU:3.2,wD:6.6,(50.44,-29.19,;50.04,-27.71,;51.06,-26.58,;52.54,-26.89,;53.62,-25.76,;55.11,-26.07,;55.56,-27.55,;57.05,-27.86,;58.13,-26.73,;59.62,-27.04,;60.07,-28.53,;61.61,-28.84,;62.64,-27.65,;62.13,-26.22,;60.64,-25.92,;64.13,-28.02,;64.74,-29.4,;66.28,-29.24,;66.59,-27.76,;67.92,-26.99,;67.92,-25.45,;66.59,-24.68,;65.25,-25.45,;65.25,-26.99,;54.55,-28.69,;53.06,-28.37,;48.55,-27.35,;47.47,-28.42,;45.98,-28.02,;44.98,-29.09,;45.27,-30.58,;46.75,-30.99,;47.88,-29.91,)| Show InChI InChI=1S/C26H33N5OS/c32-26(27-21-6-2-1-3-7-21)28-22-12-10-20(11-13-22)14-15-30-16-18-31(19-17-30)25-23-8-4-5-9-24(23)33-29-25/h1-9,20,22H,10-19H2,(H2,27,28,32)/t20-,22- | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| 0.0430 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Shanghai Jiao Tong University
Curated by ChEMBL
| Assay Description
Displacement of [3H]methyl-spiperone from recombinant human D3 receptor expressed in CHO cell membranes after 60 mins by scintillation counting metho... |
Eur J Med Chem 123: 332-353 (2016)
Article DOI: 10.1016/j.ejmech.2016.07.038
BindingDB Entry DOI: 10.7270/Q2GH9KXP |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM50207155
(CHEMBL3895540)Show SMILES CN([C@H]1CC[C@H](CCN2CCN(CC2)c2nsc3ccccc23)CC1)S(=O)(=O)c1cccs1 |r,wU:2.1,wD:5.5,(23.14,-23.94,;23.62,-22.48,;25.13,-22.16,;25.61,-20.7,;27.11,-20.38,;28.14,-21.52,;29.64,-21.2,;30.67,-22.35,;32.18,-22.03,;33.21,-23.17,;34.72,-22.85,;35.19,-21.39,;34.16,-20.24,;32.66,-20.56,;36.7,-21.06,;37.33,-19.66,;38.86,-19.82,;39.18,-21.32,;40.51,-22.1,;40.51,-23.63,;39.18,-24.41,;37.84,-23.63,;37.84,-22.1,;27.67,-22.98,;26.16,-23.31,;22.59,-21.33,;21.1,-20.94,;21.51,-22.42,;23.07,-19.87,;22.16,-18.63,;23.07,-17.38,;24.53,-17.86,;24.53,-19.4,)| Show InChI InChI=1S/C24H32N4O2S3/c1-26(33(29,30)23-7-4-18-31-23)20-10-8-19(9-11-20)12-13-27-14-16-28(17-15-27)24-21-5-2-3-6-22(21)32-25-24/h2-7,18-20H,8-17H2,1H3/t19-,20- | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.0460 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Shanghai Jiao Tong University
Curated by ChEMBL
| Assay Description
Displacement of [3H]methyl-spiperone from recombinant human D3 receptor expressed in CHO cell membranes after 60 mins by scintillation counting metho... |
Eur J Med Chem 123: 332-353 (2016)
Article DOI: 10.1016/j.ejmech.2016.07.038
BindingDB Entry DOI: 10.7270/Q2GH9KXP |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM50207141
(CHEMBL3920252)Show SMILES O=C(N[C@H]1CC[C@H](CCN2CCN(CC2)c2nsc3ccccc23)CC1)c1ccccc1 |r,wU:3.2,wD:6.6,(14.96,-24.92,;14.59,-23.44,;15.62,-22.31,;17.11,-22.62,;18.13,-21.49,;19.62,-21.8,;20.13,-23.23,;21.61,-23.59,;22.64,-22.41,;24.13,-22.77,;24.64,-24.21,;26.12,-24.52,;27.15,-23.39,;26.69,-21.95,;25.15,-21.6,;28.64,-23.69,;29.3,-25.13,;30.79,-24.97,;31.15,-23.44,;32.48,-22.67,;32.48,-21.13,;31.15,-20.36,;29.82,-21.13,;29.82,-22.67,;19.1,-24.41,;17.57,-24.1,;13.11,-23.03,;12.7,-21.54,;11.21,-21.18,;10.14,-22.26,;10.49,-23.75,;11.98,-24.16,)| Show InChI InChI=1S/C26H32N4OS/c31-26(21-6-2-1-3-7-21)27-22-12-10-20(11-13-22)14-15-29-16-18-30(19-17-29)25-23-8-4-5-9-24(23)32-28-25/h1-9,20,22H,10-19H2,(H,27,31)/t20-,22- | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.0470 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Shanghai Jiao Tong University
Curated by ChEMBL
| Assay Description
Displacement of [3H]methyl-spiperone from recombinant human D3 receptor expressed in CHO cell membranes after 60 mins by scintillation counting metho... |
Eur J Med Chem 123: 332-353 (2016)
Article DOI: 10.1016/j.ejmech.2016.07.038
BindingDB Entry DOI: 10.7270/Q2GH9KXP |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM50207148
(CHEMBL3932186)Show SMILES Clc1ccc2c(nsc2c1)N1CCN(C[C@H]2CC[C@H](CNC(=O)c3ccco3)CC2)CC1 |r,wU:18.20,wD:15.16,(61.66,-13.04,;60.17,-12.64,;59.14,-13.82,;57.6,-13.46,;57.14,-12.02,;55.75,-11.41,;55.91,-9.87,;57.39,-9.56,;58.17,-10.89,;59.71,-11.2,;54.42,-12.18,;53.09,-11.41,;51.75,-12.18,;51.75,-13.72,;50.42,-14.49,;49.09,-13.72,;49.09,-12.18,;47.75,-11.41,;46.41,-12.18,;45.08,-11.41,;43.75,-12.18,;42.42,-11.41,;42.31,-9.87,;41.14,-12.23,;41.09,-13.77,;39.6,-14.18,;38.78,-12.9,;39.75,-11.66,;46.41,-13.72,;47.75,-14.49,;53.09,-14.49,;54.42,-13.72,)| Show InChI InChI=1S/C24H29ClN4O2S/c25-19-7-8-20-22(14-19)32-27-23(20)29-11-9-28(10-12-29)16-18-5-3-17(4-6-18)15-26-24(30)21-2-1-13-31-21/h1-2,7-8,13-14,17-18H,3-6,9-12,15-16H2,(H,26,30)/t17-,18- | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.0510 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Shanghai Jiao Tong University
Curated by ChEMBL
| Assay Description
Displacement of [3H]methyl-spiperone from recombinant human D3 receptor expressed in CHO cell membranes after 60 mins by scintillation counting metho... |
Eur J Med Chem 123: 332-353 (2016)
Article DOI: 10.1016/j.ejmech.2016.07.038
BindingDB Entry DOI: 10.7270/Q2GH9KXP |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM50207154
(CHEMBL3902496)Show SMILES CCC(=O)N[C@H]1CC[C@H](CCN2CCN(CC2)c2nsc3ccccc23)CC1 |r,wU:5.4,wD:8.8,(11.36,-23.72,;12.08,-25.09,;13.63,-25.17,;14.35,-26.54,;14.39,-23.84,;15.92,-23.82,;16.73,-22.48,;18.25,-22.47,;19.02,-23.77,;20.55,-23.8,;21.36,-22.41,;22.89,-22.44,;23.66,-23.75,;25.22,-23.71,;25.99,-22.39,;25.18,-21.09,;23.64,-21.06,;27.51,-22.37,;28.43,-23.64,;29.9,-23.16,;29.87,-21.58,;30.95,-20.55,;30.62,-19.05,;29.21,-18.57,;28.06,-19.61,;28.39,-21.11,;18.27,-25.14,;16.74,-25.17,)| Show InChI InChI=1S/C22H32N4OS/c1-2-21(27)23-18-9-7-17(8-10-18)11-12-25-13-15-26(16-14-25)22-19-5-3-4-6-20(19)28-24-22/h3-6,17-18H,2,7-16H2,1H3,(H,23,27)/t17-,18- | PDB
UniProtKB/SwissProt
antibodypedia
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AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.0520 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Shanghai Jiao Tong University
Curated by ChEMBL
| Assay Description
Displacement of [3H]methyl-spiperone from recombinant human D3 receptor expressed in CHO cell membranes after 60 mins by scintillation counting metho... |
Eur J Med Chem 123: 332-353 (2016)
Article DOI: 10.1016/j.ejmech.2016.07.038
BindingDB Entry DOI: 10.7270/Q2GH9KXP |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM50207113
(CHEMBL3896937 | US9550741, IV-3)Show SMILES O=C(N[C@H]1CC[C@H](CCN2CCN(CC2)c2nsc3ccccc23)CC1)Nc1cccnc1 |r,wU:3.2,wD:6.6,(15.23,-21.5,;14.88,-22.99,;15.9,-24.12,;17.39,-23.82,;17.85,-22.32,;19.4,-22.02,;20.42,-23.15,;21.91,-22.84,;22.94,-23.97,;24.43,-23.66,;24.95,-22.17,;26.43,-21.87,;27.46,-22.99,;27,-24.48,;25.45,-24.79,;28.95,-22.68,;29.62,-21.3,;31.1,-21.45,;31.47,-22.94,;32.8,-23.71,;32.8,-25.25,;31.47,-26.02,;30.13,-25.25,;30.13,-23.71,;19.91,-24.63,;18.42,-24.95,;13.38,-23.35,;12.25,-22.27,;10.76,-22.68,;9.75,-21.6,;10.16,-20.12,;11.58,-19.7,;12.67,-20.78,)| Show InChI InChI=1S/C25H32N6OS/c32-25(28-21-4-3-12-26-18-21)27-20-9-7-19(8-10-20)11-13-30-14-16-31(17-15-30)24-22-5-1-2-6-23(22)33-29-24/h1-6,12,18-20H,7-11,13-17H2,(H2,27,28,32)/t19-,20- | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.0550 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Shanghai Jiao Tong University
Curated by ChEMBL
| Assay Description
Displacement of [3H]methyl-spiperone from recombinant human D3 receptor expressed in CHO cell membranes after 60 mins by scintillation counting metho... |
Eur J Med Chem 123: 332-353 (2016)
Article DOI: 10.1016/j.ejmech.2016.07.038
BindingDB Entry DOI: 10.7270/Q2GH9KXP |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM50207094
(CHEMBL3976282 | US9550741, I-2)Show SMILES O=C(N[C@H]1CC[C@H](CCN2CCN(CC2)c2nsc3ccccc23)CC1)c1cccs1 |r,wU:3.2,wD:6.6,(15.49,-22.15,;14.77,-20.77,;15.54,-19.44,;17.08,-19.44,;17.84,-18.11,;19.39,-18.11,;20.15,-19.44,;21.69,-19.44,;22.46,-18.11,;23.99,-18.11,;24.76,-19.44,;26.3,-19.44,;27.06,-18.11,;26.3,-16.77,;24.76,-16.77,;28.61,-18.11,;29.53,-19.33,;31.01,-18.87,;31.01,-17.34,;32.14,-16.31,;31.83,-14.78,;30.34,-14.31,;29.22,-15.34,;29.53,-16.88,;19.39,-20.77,;17.84,-20.77,;13.24,-20.67,;12.42,-19.38,;10.93,-19.79,;10.88,-21.34,;12.32,-21.9,)| Show InChI InChI=1S/C24H30N4OS2/c29-24(22-6-3-17-30-22)25-19-9-7-18(8-10-19)11-12-27-13-15-28(16-14-27)23-20-4-1-2-5-21(20)31-26-23/h1-6,17-19H,7-16H2,(H,25,29)/t18-,19- | PDB
UniProtKB/SwissProt
antibodypedia
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AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.0560 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Shanghai Jiao Tong University
Curated by ChEMBL
| Assay Description
Displacement of [3H]methyl-spiperone from recombinant human D3 receptor expressed in CHO cell membranes after 60 mins by scintillation counting metho... |
Eur J Med Chem 123: 332-353 (2016)
Article DOI: 10.1016/j.ejmech.2016.07.038
BindingDB Entry DOI: 10.7270/Q2GH9KXP |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM50207150
(CHEMBL3933256)Show SMILES O=S(=O)(N[C@H]1CC[C@H](CCN2CCN(CC2)c2nsc3ccccc23)CC1)c1cccnc1 |r,wU:4.3,wD:7.7,(11.6,-23.29,;13.06,-23.79,;11.89,-24.79,;13.85,-22.47,;15.38,-22.49,;16.18,-21.18,;17.72,-21.2,;18.47,-22.55,;20,-22.57,;20.8,-21.26,;22.33,-21.29,;23.12,-19.96,;24.66,-19.99,;25.41,-21.33,;24.62,-22.66,;23.08,-22.63,;26.95,-21.37,;27.83,-22.63,;29.3,-22.18,;29.33,-20.64,;30.5,-19.63,;30.2,-18.12,;28.74,-17.61,;27.58,-18.63,;27.88,-20.14,;17.67,-23.87,;16.13,-23.85,;13.81,-25.13,;15.34,-25.16,;16.09,-26.5,;15.3,-27.83,;13.75,-27.8,;13.01,-26.45,)| Show InChI InChI=1S/C24H31N5O2S2/c30-33(31,21-4-3-12-25-18-21)27-20-9-7-19(8-10-20)11-13-28-14-16-29(17-15-28)24-22-5-1-2-6-23(22)32-26-24/h1-6,12,18-20,27H,7-11,13-17H2/t19-,20- | PDB
UniProtKB/SwissProt
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AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.0580 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Shanghai Jiao Tong University
Curated by ChEMBL
| Assay Description
Displacement of [3H]methyl-spiperone from recombinant human D3 receptor expressed in CHO cell membranes after 60 mins by scintillation counting metho... |
Eur J Med Chem 123: 332-353 (2016)
Article DOI: 10.1016/j.ejmech.2016.07.038
BindingDB Entry DOI: 10.7270/Q2GH9KXP |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM50207158
(CHEMBL3982486 | US9550741, III-2)Show SMILES CCOC(=O)N[C@H]1CC[C@H](CCN2CCN(CC2)c2nsc3ccccc23)CC1 |r,wU:6.5,wD:9.9,(23.48,-37.39,;25.01,-37.44,;25.84,-36.17,;27.39,-36.27,;28.1,-37.6,;28.15,-34.94,;29.7,-34.94,;30.48,-33.61,;32.01,-33.61,;32.78,-34.95,;34.32,-34.96,;35.09,-33.62,;36.64,-33.62,;37.41,-34.96,;38.95,-34.97,;39.72,-33.63,;38.95,-32.29,;37.42,-32.29,;41.26,-33.64,;42.19,-34.87,;43.56,-34.41,;43.57,-32.88,;44.7,-31.85,;44.39,-30.31,;43.02,-29.84,;41.84,-30.87,;42.19,-32.36,;32.01,-36.28,;30.47,-36.28,)| Show InChI InChI=1S/C22H32N4O2S/c1-2-28-22(27)23-18-9-7-17(8-10-18)11-12-25-13-15-26(16-14-25)21-19-5-3-4-6-20(19)29-24-21/h3-6,17-18H,2,7-16H2,1H3,(H,23,27)/t17-,18- | PDB
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| Article
PubMed
| 0.0580 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Shanghai Jiao Tong University
Curated by ChEMBL
| Assay Description
Displacement of [3H]methyl-spiperone from recombinant human D3 receptor expressed in CHO cell membranes after 60 mins by scintillation counting metho... |
Eur J Med Chem 123: 332-353 (2016)
Article DOI: 10.1016/j.ejmech.2016.07.038
BindingDB Entry DOI: 10.7270/Q2GH9KXP |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM50207115
(CHEMBL3948056)Show SMILES Cc1ccc(cc1)S(=O)(=O)N[C@H]1CC[C@H](CCN2CCN(CC2)c2nsc3ccccc23)CC1 |r,wU:11.11,wD:14.15,(9.53,-25.15,;11.07,-25.16,;11.83,-26.49,;13.37,-26.5,;14.14,-25.16,;13.38,-23.83,;11.84,-23.82,;15.69,-25.17,;15.69,-26.71,;17.02,-25.94,;16.46,-23.84,;18,-23.84,;18.77,-22.51,;20.31,-22.51,;21.08,-23.85,;22.62,-23.85,;23.39,-22.53,;24.93,-22.52,;25.7,-21.2,;27.24,-21.2,;28.01,-22.53,;27.24,-23.86,;25.7,-23.86,;29.55,-22.54,;30.45,-23.79,;31.91,-23.32,;31.91,-21.78,;33.06,-20.75,;32.74,-19.24,;31.28,-18.76,;30.14,-19.79,;30.45,-21.29,;20.31,-25.18,;18.77,-25.18,)| Show InChI InChI=1S/C26H34N4O2S2/c1-20-6-12-23(13-7-20)34(31,32)28-22-10-8-21(9-11-22)14-15-29-16-18-30(19-17-29)26-24-4-2-3-5-25(24)33-27-26/h2-7,12-13,21-22,28H,8-11,14-19H2,1H3/t21-,22- | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 0.0620 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Shanghai Jiao Tong University
Curated by ChEMBL
| Assay Description
Displacement of [3H]methyl-spiperone from recombinant human D3 receptor expressed in CHO cell membranes after 60 mins by scintillation counting metho... |
Eur J Med Chem 123: 332-353 (2016)
Article DOI: 10.1016/j.ejmech.2016.07.038
BindingDB Entry DOI: 10.7270/Q2GH9KXP |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM50207112
(CHEMBL3967779)Show SMILES O=C(N[C@H]1CC[C@H](CCN2CCN(CC2)c2nsc3ccccc23)CC1)c1cccnc1 |r,wU:6.6,wD:3.2,(28.69,-24.97,;29.08,-23.48,;28.06,-22.33,;26.55,-22.65,;25.52,-21.51,;24.02,-21.83,;23.54,-23.3,;22.03,-23.62,;21,-22.47,;19.49,-22.79,;19.01,-24.25,;17.51,-24.58,;16.48,-23.43,;16.96,-21.97,;18.46,-21.65,;14.97,-23.75,;14.34,-25.16,;12.82,-25,;12.49,-23.49,;11.16,-22.72,;11.16,-21.18,;12.49,-20.41,;13.83,-21.18,;13.83,-22.72,;24.57,-24.44,;26.07,-24.12,;30.57,-23.08,;30.97,-21.6,;32.46,-21.19,;33.55,-22.28,;33.15,-23.77,;31.66,-24.17,)| Show InChI InChI=1S/C25H31N5OS/c31-25(20-4-3-12-26-18-20)27-21-9-7-19(8-10-21)11-13-29-14-16-30(17-15-29)24-22-5-1-2-6-23(22)32-28-24/h1-6,12,18-19,21H,7-11,13-17H2,(H,27,31)/t19-,21- | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
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PC sid
UniChem
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| Article
PubMed
| 0.0900 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Shanghai Jiao Tong University
Curated by ChEMBL
| Assay Description
Displacement of [3H]methyl-spiperone from recombinant human D3 receptor expressed in CHO cell membranes after 60 mins by scintillation counting metho... |
Eur J Med Chem 123: 332-353 (2016)
Article DOI: 10.1016/j.ejmech.2016.07.038
BindingDB Entry DOI: 10.7270/Q2GH9KXP |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM50207114
(CHEMBL3892440)Show SMILES CS(=O)(=O)N[C@H]1CC[C@H](CCN2CCN(CC2)c2nsc3ccccc23)CC1 |r,wU:8.8,wD:5.4,(36.84,-35.7,;35.3,-35.71,;33.84,-36.21,;35,-37.22,;34.52,-34.39,;32.98,-34.41,;32.2,-33.08,;30.66,-33.1,;29.9,-34.44,;28.37,-34.46,;27.58,-33.13,;26.04,-33.15,;25.26,-31.83,;23.72,-31.84,;22.96,-33.18,;23.74,-34.51,;25.29,-34.49,;21.43,-33.2,;20.53,-34.46,;19.07,-33.99,;19.05,-32.45,;17.9,-31.44,;18.2,-29.93,;19.66,-29.44,;20.81,-30.45,;20.51,-31.96,;30.68,-35.76,;32.23,-35.75,)| Show InChI InChI=1S/C20H30N4O2S2/c1-28(25,26)22-17-8-6-16(7-9-17)10-11-23-12-14-24(15-13-23)20-18-4-2-3-5-19(18)27-21-20/h2-5,16-17,22H,6-15H2,1H3/t16-,17- | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
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| CHEMBL
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UniChem
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| Article
PubMed
| 0.0950 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Shanghai Jiao Tong University
Curated by ChEMBL
| Assay Description
Displacement of [3H]methyl-spiperone from recombinant human D3 receptor expressed in CHO cell membranes after 60 mins by scintillation counting metho... |
Eur J Med Chem 123: 332-353 (2016)
Article DOI: 10.1016/j.ejmech.2016.07.038
BindingDB Entry DOI: 10.7270/Q2GH9KXP |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM50443101
(Cariprazine | RGH-188)Show SMILES CN(C)C(=O)N[C@H]1CC[C@H](CCN2CCN(CC2)c2cccc(Cl)c2Cl)CC1 |r,wU:6.5,wD:9.9,(-.77,5.69,;.57,4.92,;1.9,5.69,;.57,3.38,;-.77,2.61,;1.9,2.61,;1.9,1.07,;3.23,.3,;3.23,-1.24,;1.9,-2.01,;1.9,-3.55,;3.23,-4.32,;3.23,-5.86,;4.57,-6.63,;4.57,-8.17,;3.23,-8.94,;1.9,-8.17,;1.9,-6.63,;3.23,-10.48,;4.57,-11.25,;4.57,-12.79,;3.23,-13.56,;1.9,-12.79,;.57,-13.56,;1.9,-11.25,;.57,-10.48,;.57,-1.24,;.57,.3,)| Show InChI InChI=1S/C21H32Cl2N4O/c1-25(2)21(28)24-17-8-6-16(7-9-17)10-11-26-12-14-27(15-13-26)19-5-3-4-18(22)20(19)23/h3-5,16-17H,6-15H2,1-2H3,(H,24,28)/t16-,17- | PDB
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| Purchase
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MCE
PC cid
PC sid
PDB
UniChem
Similars
| Article
PubMed
| 0.0960 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Shanghai Jiao Tong University
Curated by ChEMBL
| Assay Description
Displacement of [3H]methyl-spiperone from recombinant human D3 receptor expressed in CHO cell membranes after 60 mins by scintillation counting metho... |
Eur J Med Chem 123: 332-353 (2016)
Article DOI: 10.1016/j.ejmech.2016.07.038
BindingDB Entry DOI: 10.7270/Q2GH9KXP |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM50207145
(CHEMBL3946995 | US9550741, I-1)Show SMILES O=C(N[C@H]1CC[C@H](CCN2CCN(CC2)c2nsc3ccccc23)CC1)c1ccco1 |r,wU:3.2,wD:6.6,(13.36,-22.55,;12.59,-21.22,;13.36,-19.89,;14.89,-19.89,;15.67,-18.56,;17.21,-18.56,;17.97,-19.89,;19.51,-19.89,;20.29,-18.56,;21.83,-18.56,;22.59,-17.22,;24.13,-17.22,;24.9,-18.56,;24.13,-19.89,;22.59,-19.89,;26.44,-18.56,;27.34,-19.8,;28.81,-19.32,;28.81,-17.78,;29.95,-16.75,;29.63,-15.25,;28.16,-14.78,;27.02,-15.81,;27.34,-17.31,;17.21,-21.22,;15.67,-21.22,;11.05,-21.22,;10.15,-19.97,;8.68,-20.45,;8.68,-21.98,;10.15,-22.46,)| Show InChI InChI=1S/C24H30N4O2S/c29-24(21-5-3-17-30-21)25-19-9-7-18(8-10-19)11-12-27-13-15-28(16-14-27)23-20-4-1-2-6-22(20)31-26-23/h1-6,17-19H,7-16H2,(H,25,29)/t18-,19- | PDB
UniProtKB/SwissProt
antibodypedia
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| CHEMBL
PC cid
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UniChem
Similars
| Article
PubMed
| 0.130 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Shanghai Jiao Tong University
Curated by ChEMBL
| Assay Description
Displacement of [3H]methyl-spiperone from recombinant human D3 receptor expressed in CHO cell membranes after 60 mins by scintillation counting metho... |
Eur J Med Chem 123: 332-353 (2016)
Article DOI: 10.1016/j.ejmech.2016.07.038
BindingDB Entry DOI: 10.7270/Q2GH9KXP |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM50207160
(CHEMBL3962525)Show SMILES CCCC(=O)N[C@H]1CC[C@H](CCN2CCN(CC2)c2nsc3ccccc23)CC1 |r,wU:6.5,wD:9.9,(10.69,-26.4,;12.22,-26.5,;13.05,-25.22,;14.59,-25.27,;15.3,-26.65,;15.35,-23.94,;16.9,-23.94,;17.67,-22.61,;19.21,-22.61,;19.98,-23.94,;21.52,-23.94,;22.28,-22.61,;23.82,-22.61,;24.6,-23.94,;26.14,-23.94,;26.9,-22.61,;26.14,-21.27,;24.6,-21.27,;28.44,-22.61,;29.37,-23.89,;30.81,-23.37,;30.81,-21.83,;31.93,-20.81,;31.62,-19.32,;30.19,-18.85,;29.01,-19.88,;29.37,-21.37,;19.21,-25.27,;17.67,-25.27,)| Show InChI InChI=1S/C23H34N4OS/c1-2-5-22(28)24-19-10-8-18(9-11-19)12-13-26-14-16-27(17-15-26)23-20-6-3-4-7-21(20)29-25-23/h3-4,6-7,18-19H,2,5,8-17H2,1H3,(H,24,28)/t18-,19- | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.140 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Shanghai Jiao Tong University
Curated by ChEMBL
| Assay Description
Displacement of [3H]methyl-spiperone from recombinant human D3 receptor expressed in CHO cell membranes after 60 mins by scintillation counting metho... |
Eur J Med Chem 123: 332-353 (2016)
Article DOI: 10.1016/j.ejmech.2016.07.038
BindingDB Entry DOI: 10.7270/Q2GH9KXP |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 2A
(Homo sapiens (Human)) | BDBM50207113
(CHEMBL3896937 | US9550741, IV-3)Show SMILES O=C(N[C@H]1CC[C@H](CCN2CCN(CC2)c2nsc3ccccc23)CC1)Nc1cccnc1 |r,wU:3.2,wD:6.6,(15.23,-21.5,;14.88,-22.99,;15.9,-24.12,;17.39,-23.82,;17.85,-22.32,;19.4,-22.02,;20.42,-23.15,;21.91,-22.84,;22.94,-23.97,;24.43,-23.66,;24.95,-22.17,;26.43,-21.87,;27.46,-22.99,;27,-24.48,;25.45,-24.79,;28.95,-22.68,;29.62,-21.3,;31.1,-21.45,;31.47,-22.94,;32.8,-23.71,;32.8,-25.25,;31.47,-26.02,;30.13,-25.25,;30.13,-23.71,;19.91,-24.63,;18.42,-24.95,;13.38,-23.35,;12.25,-22.27,;10.76,-22.68,;9.75,-21.6,;10.16,-20.12,;11.58,-19.7,;12.67,-20.78,)| Show InChI InChI=1S/C25H32N6OS/c32-25(28-21-4-3-12-26-18-21)27-20-9-7-19(8-10-20)11-13-30-14-16-31(17-15-30)24-22-5-1-2-6-23(22)33-29-24/h1-6,12,18-20H,7-11,13-17H2,(H2,27,28,32)/t19-,20- | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
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DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.140 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Shanghai Jiao Tong University
Curated by ChEMBL
| Assay Description
Displacement of [3H]ketanserin from recombinant human 5-HT2A receptor expressed in HEK293 cell membranes after 60 mins by scintillation counting meth... |
Eur J Med Chem 123: 332-353 (2016)
Article DOI: 10.1016/j.ejmech.2016.07.038
BindingDB Entry DOI: 10.7270/Q2GH9KXP |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 2A
(Homo sapiens (Human)) | BDBM50207094
(CHEMBL3976282 | US9550741, I-2)Show SMILES O=C(N[C@H]1CC[C@H](CCN2CCN(CC2)c2nsc3ccccc23)CC1)c1cccs1 |r,wU:3.2,wD:6.6,(15.49,-22.15,;14.77,-20.77,;15.54,-19.44,;17.08,-19.44,;17.84,-18.11,;19.39,-18.11,;20.15,-19.44,;21.69,-19.44,;22.46,-18.11,;23.99,-18.11,;24.76,-19.44,;26.3,-19.44,;27.06,-18.11,;26.3,-16.77,;24.76,-16.77,;28.61,-18.11,;29.53,-19.33,;31.01,-18.87,;31.01,-17.34,;32.14,-16.31,;31.83,-14.78,;30.34,-14.31,;29.22,-15.34,;29.53,-16.88,;19.39,-20.77,;17.84,-20.77,;13.24,-20.67,;12.42,-19.38,;10.93,-19.79,;10.88,-21.34,;12.32,-21.9,)| Show InChI InChI=1S/C24H30N4OS2/c29-24(22-6-3-17-30-22)25-19-9-7-18(8-10-19)11-12-27-13-15-28(16-14-27)23-20-4-1-2-5-21(20)31-26-23/h1-6,17-19H,7-16H2,(H,25,29)/t18-,19- | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.150 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Shanghai Jiao Tong University
Curated by ChEMBL
| Assay Description
Displacement of [3H]ketanserin from recombinant human 5-HT2A receptor expressed in HEK293 cell membranes after 60 mins by scintillation counting meth... |
Eur J Med Chem 123: 332-353 (2016)
Article DOI: 10.1016/j.ejmech.2016.07.038
BindingDB Entry DOI: 10.7270/Q2GH9KXP |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM50207142
(CHEMBL3973487)Show SMILES CC(=O)N[C@H]1CC[C@H](CCN2CCN(CC2)c2nsc3ccccc23)CC1 |r,wU:4.3,wD:7.7,(11.77,-25.1,;13.32,-25.2,;14.03,-26.59,;14.08,-23.86,;15.63,-23.86,;16.4,-22.52,;17.94,-22.52,;18.71,-23.86,;20.25,-23.86,;21.02,-22.52,;22.56,-22.52,;23.33,-23.86,;24.87,-23.86,;25.64,-22.52,;24.87,-21.19,;23.33,-21.19,;27.19,-22.52,;28.11,-23.76,;29.55,-23.3,;29.55,-21.75,;30.73,-20.73,;30.37,-19.25,;28.93,-18.79,;27.8,-19.82,;28.11,-21.3,;17.94,-25.2,;16.4,-25.2,)| Show InChI InChI=1S/C21H30N4OS/c1-16(26)22-18-8-6-17(7-9-18)10-11-24-12-14-25(15-13-24)21-19-4-2-3-5-20(19)27-23-21/h2-5,17-18H,6-15H2,1H3,(H,22,26)/t17-,18- | PDB
UniProtKB/SwissProt
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| CHEMBL
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UniChem
Similars
| Article
PubMed
| 0.160 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Shanghai Jiao Tong University
Curated by ChEMBL
| Assay Description
Displacement of [3H]methyl-spiperone from recombinant human D3 receptor expressed in CHO cell membranes after 60 mins by scintillation counting metho... |
Eur J Med Chem 123: 332-353 (2016)
Article DOI: 10.1016/j.ejmech.2016.07.038
BindingDB Entry DOI: 10.7270/Q2GH9KXP |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM50207144
(CHEMBL3940712 | US9550741, IV-11)Show SMILES O=C(NCc1ccccc1)N[C@H]1CC[C@H](CCN2CCN(CC2)c2nsc3ccccc23)CC1 |r,wU:11.11,wD:14.15,(26.22,-29.78,;25.55,-28.45,;24.01,-28.34,;23.14,-29.63,;21.6,-29.58,;20.94,-28.19,;19.4,-28.09,;18.58,-29.42,;19.25,-30.75,;20.78,-30.86,;26.32,-27.12,;27.86,-27.12,;28.63,-25.78,;30.16,-25.78,;30.93,-27.12,;32.47,-27.12,;33.24,-25.78,;34.77,-25.78,;35.54,-27.12,;37.08,-27.12,;37.85,-25.78,;37.08,-24.45,;35.54,-24.45,;39.39,-25.78,;40.26,-27.02,;41.68,-26.55,;41.68,-25.01,;42.81,-23.99,;42.5,-22.45,;41.01,-21.99,;39.95,-23.02,;40.26,-24.5,;30.16,-28.45,;28.63,-28.45,)| Show InChI InChI=1S/C27H35N5OS/c33-27(28-20-22-6-2-1-3-7-22)29-23-12-10-21(11-13-23)14-15-31-16-18-32(19-17-31)26-24-8-4-5-9-25(24)34-30-26/h1-9,21,23H,10-20H2,(H2,28,29,33)/t21-,23- | PDB
UniProtKB/SwissProt
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AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
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PubMed
| 0.180 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Shanghai Jiao Tong University
Curated by ChEMBL
| Assay Description
Displacement of [3H]methyl-spiperone from recombinant human D3 receptor expressed in CHO cell membranes after 60 mins by scintillation counting metho... |
Eur J Med Chem 123: 332-353 (2016)
Article DOI: 10.1016/j.ejmech.2016.07.038
BindingDB Entry DOI: 10.7270/Q2GH9KXP |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 2A
(Homo sapiens (Human)) | BDBM50207110
(CHEMBL3923240 | US9550741, III-15)Show SMILES CCOC(=O)N[C@@H]1CC[C@H](CCN2CCN(CC2)c2nsc3ccccc23)CC1 |r,wU:9.9,6.5,(54.47,-17.58,;52.93,-17.65,;52.1,-16.36,;50.55,-16.44,;49.86,-17.82,;49.78,-15.11,;48.24,-15.11,;47.47,-13.77,;45.93,-13.77,;45.16,-15.11,;43.62,-15.11,;42.85,-13.77,;41.31,-13.77,;40.54,-15.11,;39,-15.11,;38.23,-13.77,;39,-12.44,;40.54,-12.44,;36.69,-13.77,;35.79,-15.02,;34.32,-14.54,;34.32,-13,;33.18,-11.98,;33.5,-10.47,;34.97,-9.99,;36.11,-11.02,;35.79,-12.53,;45.93,-16.44,;47.47,-16.44,)| Show InChI InChI=1S/C22H32N4O2S/c1-2-28-22(27)23-18-9-7-17(8-10-18)11-12-25-13-15-26(16-14-25)21-19-5-3-4-6-20(19)29-24-21/h3-6,17-18H,2,7-16H2,1H3,(H,23,27)/t17-,18+ | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
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| CHEMBL
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PC sid
UniChem
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| Article
PubMed
| 0.180 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Shanghai Jiao Tong University
Curated by ChEMBL
| Assay Description
Displacement of [3H]ketanserin from recombinant human 5-HT2A receptor expressed in HEK293 cell membranes after 60 mins by scintillation counting meth... |
Eur J Med Chem 123: 332-353 (2016)
Article DOI: 10.1016/j.ejmech.2016.07.038
BindingDB Entry DOI: 10.7270/Q2GH9KXP |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM50207146
(CHEMBL3929168)Show SMILES O=C(N[C@H]1CC[C@H](CCN2CCN(CC2)c2nsc3ccccc23)CC1)C1CCCCC1 |r,wU:3.2,wD:6.6,(15.11,-24.25,;14.71,-22.76,;15.73,-21.63,;17.27,-21.94,;18.29,-20.81,;19.78,-21.12,;20.25,-22.56,;21.78,-22.92,;22.81,-21.74,;24.3,-22.1,;24.76,-23.53,;26.3,-23.84,;27.33,-22.71,;26.81,-21.28,;25.32,-20.92,;28.82,-23.02,;29.43,-24.46,;30.97,-24.31,;31.28,-22.76,;32.56,-22,;32.56,-20.45,;31.28,-19.69,;29.94,-20.45,;29.94,-22,;19.22,-23.74,;17.73,-23.43,;13.21,-22.35,;12.8,-20.86,;11.31,-20.51,;10.23,-21.59,;10.64,-23.07,;12.13,-23.48,)| Show InChI InChI=1S/C26H38N4OS/c31-26(21-6-2-1-3-7-21)27-22-12-10-20(11-13-22)14-15-29-16-18-30(19-17-29)25-23-8-4-5-9-24(23)32-28-25/h4-5,8-9,20-22H,1-3,6-7,10-19H2,(H,27,31)/t20-,22- | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.190 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Shanghai Jiao Tong University
Curated by ChEMBL
| Assay Description
Displacement of [3H]methyl-spiperone from recombinant human D3 receptor expressed in CHO cell membranes after 60 mins by scintillation counting metho... |
Eur J Med Chem 123: 332-353 (2016)
Article DOI: 10.1016/j.ejmech.2016.07.038
BindingDB Entry DOI: 10.7270/Q2GH9KXP |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 2A
(Homo sapiens (Human)) | BDBM50207161
(CHEMBL3950977 | US9550741, I-19)Show SMILES O=C(N[C@@H]1CC[C@H](CCN2CCN(CC2)c2nsc3ccccc23)CC1)c1ccco1 |r,wU:3.2,6.6,(25.23,-30.94,;25.94,-29.6,;25.17,-28.27,;23.64,-28.27,;22.87,-26.94,;21.34,-26.94,;20.57,-28.27,;19.03,-28.27,;18.26,-26.94,;16.72,-26.94,;15.95,-28.27,;14.41,-28.27,;13.64,-26.94,;14.41,-25.61,;15.95,-25.61,;12.17,-26.94,;11.25,-28.17,;9.81,-27.71,;9.81,-26.17,;8.64,-25.15,;8.99,-23.61,;10.43,-23.15,;11.55,-24.17,;11.25,-25.66,;21.34,-29.6,;22.87,-29.6,;27.48,-29.5,;28.3,-28.22,;29.79,-28.63,;29.89,-30.17,;28.45,-30.68,)| Show InChI InChI=1S/C24H30N4O2S/c29-24(21-5-3-17-30-21)25-19-9-7-18(8-10-19)11-12-27-13-15-28(16-14-27)23-20-4-1-2-6-22(20)31-26-23/h1-6,17-19H,7-16H2,(H,25,29)/t18-,19+ | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.190 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Shanghai Jiao Tong University
Curated by ChEMBL
| Assay Description
Displacement of [3H]ketanserin from recombinant human 5-HT2A receptor expressed in HEK293 cell membranes after 60 mins by scintillation counting meth... |
Eur J Med Chem 123: 332-353 (2016)
Article DOI: 10.1016/j.ejmech.2016.07.038
BindingDB Entry DOI: 10.7270/Q2GH9KXP |
More data for this
Ligand-Target Pair | |
D(2) dopamine receptor
(Homo sapiens (Human)) | BDBM50207094
(CHEMBL3976282 | US9550741, I-2)Show SMILES O=C(N[C@H]1CC[C@H](CCN2CCN(CC2)c2nsc3ccccc23)CC1)c1cccs1 |r,wU:3.2,wD:6.6,(15.49,-22.15,;14.77,-20.77,;15.54,-19.44,;17.08,-19.44,;17.84,-18.11,;19.39,-18.11,;20.15,-19.44,;21.69,-19.44,;22.46,-18.11,;23.99,-18.11,;24.76,-19.44,;26.3,-19.44,;27.06,-18.11,;26.3,-16.77,;24.76,-16.77,;28.61,-18.11,;29.53,-19.33,;31.01,-18.87,;31.01,-17.34,;32.14,-16.31,;31.83,-14.78,;30.34,-14.31,;29.22,-15.34,;29.53,-16.88,;19.39,-20.77,;17.84,-20.77,;13.24,-20.67,;12.42,-19.38,;10.93,-19.79,;10.88,-21.34,;12.32,-21.9,)| Show InChI InChI=1S/C24H30N4OS2/c29-24(22-6-3-17-30-22)25-19-9-7-18(8-10-19)11-12-27-13-15-28(16-14-27)23-20-4-1-2-5-21(20)31-26-23/h1-6,17-19H,7-16H2,(H,25,29)/t18-,19- | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.190 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Shanghai Jiao Tong University
Curated by ChEMBL
| Assay Description
Displacement of [3H]spiperone from recombinant human D2L receptor expressed in CHO cell membranes after 60 mins by scintillation counting method |
Eur J Med Chem 123: 332-353 (2016)
Article DOI: 10.1016/j.ejmech.2016.07.038
BindingDB Entry DOI: 10.7270/Q2GH9KXP |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 1A
(Homo sapiens (Human)) | BDBM50207158
(CHEMBL3982486 | US9550741, III-2)Show SMILES CCOC(=O)N[C@H]1CC[C@H](CCN2CCN(CC2)c2nsc3ccccc23)CC1 |r,wU:6.5,wD:9.9,(23.48,-37.39,;25.01,-37.44,;25.84,-36.17,;27.39,-36.27,;28.1,-37.6,;28.15,-34.94,;29.7,-34.94,;30.48,-33.61,;32.01,-33.61,;32.78,-34.95,;34.32,-34.96,;35.09,-33.62,;36.64,-33.62,;37.41,-34.96,;38.95,-34.97,;39.72,-33.63,;38.95,-32.29,;37.42,-32.29,;41.26,-33.64,;42.19,-34.87,;43.56,-34.41,;43.57,-32.88,;44.7,-31.85,;44.39,-30.31,;43.02,-29.84,;41.84,-30.87,;42.19,-32.36,;32.01,-36.28,;30.47,-36.28,)| Show InChI InChI=1S/C22H32N4O2S/c1-2-28-22(27)23-18-9-7-17(8-10-18)11-12-25-13-15-26(16-14-25)21-19-5-3-4-6-20(19)29-24-21/h3-6,17-18H,2,7-16H2,1H3,(H,23,27)/t17-,18- | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.200 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Shanghai Jiao Tong University
Curated by ChEMBL
| Assay Description
Displacement of [3H]8-OH-DPAT from recombinant human 5-HT1A receptor expressed in HEK293 cell membranes after 60 mins by scintillation counting metho... |
Eur J Med Chem 123: 332-353 (2016)
Article DOI: 10.1016/j.ejmech.2016.07.038
BindingDB Entry DOI: 10.7270/Q2GH9KXP |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 2A
(Homo sapiens (Human)) | BDBM50207092
(CHEMBL3891773)Show SMILES N[C@H]1CC[C@H](CCN2CCN(CC2)c2nsc3ccccc23)CC1 |r,wU:1.0,wD:4.4,(24.48,-16.8,;26.02,-16.8,;26.79,-15.47,;28.33,-15.47,;29.1,-16.8,;30.64,-16.8,;31.41,-18.14,;32.95,-18.14,;33.72,-16.8,;35.26,-16.8,;36.03,-18.14,;35.26,-19.47,;33.72,-19.47,;37.57,-18.14,;38.47,-16.89,;39.94,-17.37,;39.94,-18.91,;41.08,-19.94,;40.77,-21.44,;39.3,-21.92,;38.15,-20.88,;38.47,-19.38,;28.33,-18.14,;26.79,-18.14,)| Show InChI InChI=1S/C19H28N4S/c20-16-7-5-15(6-8-16)9-10-22-11-13-23(14-12-22)19-17-3-1-2-4-18(17)24-21-19/h1-4,15-16H,5-14,20H2/t15-,16- | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 0.210 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Shanghai Jiao Tong University
Curated by ChEMBL
| Assay Description
Displacement of [3H]ketanserin from recombinant human 5-HT2A receptor expressed in HEK293 cell membranes after 60 mins by scintillation counting meth... |
Eur J Med Chem 123: 332-353 (2016)
Article DOI: 10.1016/j.ejmech.2016.07.038
BindingDB Entry DOI: 10.7270/Q2GH9KXP |
More data for this
Ligand-Target Pair | |
D(2) dopamine receptor
(Homo sapiens (Human)) | BDBM50207156
(CHEMBL3938210 | US9550741, I-3)Show SMILES O=C(N[C@H]1CC[C@H](CCN2CCN(CC2)c2nsc3ccccc23)CC1)c1ccc[nH]1 |r,wU:3.2,wD:6.6,(22.96,-24.14,;22.24,-22.76,;23.01,-21.42,;24.55,-21.42,;25.32,-20.09,;26.86,-20.09,;27.63,-21.42,;29.17,-21.42,;29.94,-20.09,;31.48,-20.09,;32.25,-21.42,;33.79,-21.42,;34.56,-20.09,;33.79,-18.75,;32.25,-18.75,;36.1,-20.09,;37.02,-21.32,;38.46,-20.86,;38.46,-19.32,;39.65,-18.3,;39.29,-16.8,;37.85,-16.29,;36.72,-17.32,;37.02,-18.86,;26.86,-22.76,;25.32,-22.76,;20.7,-22.66,;19.88,-21.38,;18.39,-21.79,;18.29,-23.33,;19.73,-23.89,)| Show InChI InChI=1S/C24H31N5OS/c30-24(21-5-3-12-25-21)26-19-9-7-18(8-10-19)11-13-28-14-16-29(17-15-28)23-20-4-1-2-6-22(20)31-27-23/h1-6,12,18-19,25H,7-11,13-17H2,(H,26,30)/t18-,19- | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.210 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Shanghai Jiao Tong University
Curated by ChEMBL
| Assay Description
Displacement of [3H]spiperone from recombinant human D2L receptor expressed in CHO cell membranes after 60 mins by scintillation counting method |
Eur J Med Chem 123: 332-353 (2016)
Article DOI: 10.1016/j.ejmech.2016.07.038
BindingDB Entry DOI: 10.7270/Q2GH9KXP |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 2A
(Homo sapiens (Human)) | BDBM50207162
(CHEMBL3918755 | US9550741, IV-1)Show SMILES O=C(N[C@H]1CC[C@H](CCN2CCN(CC2)c2nsc3ccccc23)CC1)Nc1ccccc1 |r,wU:3.2,wD:6.6,(50.44,-29.19,;50.04,-27.71,;51.06,-26.58,;52.54,-26.89,;53.62,-25.76,;55.11,-26.07,;55.56,-27.55,;57.05,-27.86,;58.13,-26.73,;59.62,-27.04,;60.07,-28.53,;61.61,-28.84,;62.64,-27.65,;62.13,-26.22,;60.64,-25.92,;64.13,-28.02,;64.74,-29.4,;66.28,-29.24,;66.59,-27.76,;67.92,-26.99,;67.92,-25.45,;66.59,-24.68,;65.25,-25.45,;65.25,-26.99,;54.55,-28.69,;53.06,-28.37,;48.55,-27.35,;47.47,-28.42,;45.98,-28.02,;44.98,-29.09,;45.27,-30.58,;46.75,-30.99,;47.88,-29.91,)| Show InChI InChI=1S/C26H33N5OS/c32-26(27-21-6-2-1-3-7-21)28-22-12-10-20(11-13-22)14-15-30-16-18-31(19-17-30)25-23-8-4-5-9-24(23)33-29-25/h1-9,20,22H,10-19H2,(H2,27,28,32)/t20-,22- | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| 0.210 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Shanghai Jiao Tong University
Curated by ChEMBL
| Assay Description
Displacement of [3H]ketanserin from recombinant human 5-HT2A receptor expressed in HEK293 cell membranes after 60 mins by scintillation counting meth... |
Eur J Med Chem 123: 332-353 (2016)
Article DOI: 10.1016/j.ejmech.2016.07.038
BindingDB Entry DOI: 10.7270/Q2GH9KXP |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM50207147
(CHEMBL3956720)Show SMILES O=C(N[C@H]1CC[C@H](CCN2CCN(CC2)c2nsc3ccccc23)CC1)C1CC1 |r,wU:3.2,wD:6.6,(14.82,-26.62,;14.05,-25.29,;14.82,-23.96,;16.36,-23.96,;17.13,-22.62,;18.67,-22.62,;19.44,-23.96,;20.98,-23.96,;21.75,-22.62,;23.29,-22.62,;24.05,-21.29,;25.59,-21.29,;26.37,-22.62,;25.59,-23.96,;24.05,-23.96,;27.9,-22.62,;28.8,-23.87,;30.27,-23.39,;30.27,-21.85,;31.41,-20.82,;31.09,-19.32,;29.63,-18.85,;28.48,-19.88,;28.8,-21.38,;18.67,-25.29,;17.13,-25.29,;12.51,-25.29,;11.17,-26.05,;11.17,-24.51,)| Show InChI InChI=1S/C23H32N4OS/c28-23(18-7-8-18)24-19-9-5-17(6-10-19)11-12-26-13-15-27(16-14-26)22-20-3-1-2-4-21(20)29-25-22/h1-4,17-19H,5-16H2,(H,24,28)/t17-,19- | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.210 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Shanghai Jiao Tong University
Curated by ChEMBL
| Assay Description
Displacement of [3H]methyl-spiperone from recombinant human D3 receptor expressed in CHO cell membranes after 60 mins by scintillation counting metho... |
Eur J Med Chem 123: 332-353 (2016)
Article DOI: 10.1016/j.ejmech.2016.07.038
BindingDB Entry DOI: 10.7270/Q2GH9KXP |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM50207108
(CHEMBL3920432)Show SMILES CCCS(=O)(=O)N[C@H]1CC[C@H](CCN2CCN(CC2)c2nsc3ccccc23)CC1 |r,wU:10.10,wD:7.6,(41.02,-21.07,;39.48,-21.06,;38.71,-22.4,;37.17,-22.39,;37.16,-23.93,;35.83,-23.16,;36.4,-21.06,;34.86,-21.06,;34.09,-19.73,;32.55,-19.74,;31.79,-21.07,;30.25,-21.07,;29.47,-19.74,;27.93,-19.74,;27.16,-18.41,;25.62,-18.41,;24.86,-19.74,;25.63,-21.07,;27.17,-21.07,;23.32,-19.74,;22.42,-20.99,;20.95,-20.51,;20.95,-18.97,;19.8,-17.94,;20.13,-16.44,;21.59,-15.96,;22.73,-16.99,;22.41,-18.49,;32.55,-22.4,;34.09,-22.4,)| Show InChI InChI=1S/C22H34N4O2S2/c1-2-17-30(27,28)24-19-9-7-18(8-10-19)11-12-25-13-15-26(16-14-25)22-20-5-3-4-6-21(20)29-23-22/h3-6,18-19,24H,2,7-17H2,1H3/t18-,19- | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.220 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Shanghai Jiao Tong University
Curated by ChEMBL
| Assay Description
Displacement of [3H]methyl-spiperone from recombinant human D3 receptor expressed in CHO cell membranes after 60 mins by scintillation counting metho... |
Eur J Med Chem 123: 332-353 (2016)
Article DOI: 10.1016/j.ejmech.2016.07.038
BindingDB Entry DOI: 10.7270/Q2GH9KXP |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 2A
(Homo sapiens (Human)) | BDBM50207145
(CHEMBL3946995 | US9550741, I-1)Show SMILES O=C(N[C@H]1CC[C@H](CCN2CCN(CC2)c2nsc3ccccc23)CC1)c1ccco1 |r,wU:3.2,wD:6.6,(13.36,-22.55,;12.59,-21.22,;13.36,-19.89,;14.89,-19.89,;15.67,-18.56,;17.21,-18.56,;17.97,-19.89,;19.51,-19.89,;20.29,-18.56,;21.83,-18.56,;22.59,-17.22,;24.13,-17.22,;24.9,-18.56,;24.13,-19.89,;22.59,-19.89,;26.44,-18.56,;27.34,-19.8,;28.81,-19.32,;28.81,-17.78,;29.95,-16.75,;29.63,-15.25,;28.16,-14.78,;27.02,-15.81,;27.34,-17.31,;17.21,-21.22,;15.67,-21.22,;11.05,-21.22,;10.15,-19.97,;8.68,-20.45,;8.68,-21.98,;10.15,-22.46,)| Show InChI InChI=1S/C24H30N4O2S/c29-24(21-5-3-17-30-21)25-19-9-7-18(8-10-19)11-12-27-13-15-28(16-14-27)23-20-4-1-2-6-22(20)31-26-23/h1-6,17-19H,7-16H2,(H,25,29)/t18-,19- | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.230 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Shanghai Jiao Tong University
Curated by ChEMBL
| Assay Description
Displacement of [3H]ketanserin from recombinant human 5-HT2A receptor expressed in HEK293 cell membranes after 60 mins by scintillation counting meth... |
Eur J Med Chem 123: 332-353 (2016)
Article DOI: 10.1016/j.ejmech.2016.07.038
BindingDB Entry DOI: 10.7270/Q2GH9KXP |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM50207117
(CHEMBL3970746)Show SMILES [O-][N+](=O)c1ccc2c(nsc2c1)N1CCN(CC[C@H]2CC[C@@H](CC2)NC(=O)c2ccco2)CC1 |r,wU:18.19,wD:21.26,(18.7,-13.51,;18.34,-15.04,;16.9,-15.51,;19.52,-16.08,;20.96,-15.56,;22.13,-16.64,;21.77,-18.12,;22.7,-19.36,;21.77,-20.59,;20.34,-20.13,;20.34,-18.59,;19.16,-17.56,;24.24,-19.36,;25.01,-20.69,;26.55,-20.69,;27.32,-19.36,;28.86,-19.36,;29.62,-20.69,;31.16,-20.69,;31.93,-19.36,;33.47,-19.36,;34.24,-20.69,;33.47,-22.02,;31.93,-22.02,;35.78,-20.69,;36.55,-22.02,;35.83,-23.41,;38.09,-21.97,;38.9,-20.64,;40.39,-21.05,;40.49,-22.59,;39.06,-23.15,;26.55,-18.02,;25.01,-18.02,)| Show InChI InChI=1S/C24H29N5O4S/c30-24(21-2-1-15-33-21)25-18-5-3-17(4-6-18)9-10-27-11-13-28(14-12-27)23-20-8-7-19(29(31)32)16-22(20)34-26-23/h1-2,7-8,15-18H,3-6,9-14H2,(H,25,30)/t17-,18- | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.240 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Shanghai Jiao Tong University
Curated by ChEMBL
| Assay Description
Displacement of [3H]methyl-spiperone from recombinant human D3 receptor expressed in CHO cell membranes after 60 mins by scintillation counting metho... |
Eur J Med Chem 123: 332-353 (2016)
Article DOI: 10.1016/j.ejmech.2016.07.038
BindingDB Entry DOI: 10.7270/Q2GH9KXP |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 2A
(Homo sapiens (Human)) | BDBM50207141
(CHEMBL3920252)Show SMILES O=C(N[C@H]1CC[C@H](CCN2CCN(CC2)c2nsc3ccccc23)CC1)c1ccccc1 |r,wU:3.2,wD:6.6,(14.96,-24.92,;14.59,-23.44,;15.62,-22.31,;17.11,-22.62,;18.13,-21.49,;19.62,-21.8,;20.13,-23.23,;21.61,-23.59,;22.64,-22.41,;24.13,-22.77,;24.64,-24.21,;26.12,-24.52,;27.15,-23.39,;26.69,-21.95,;25.15,-21.6,;28.64,-23.69,;29.3,-25.13,;30.79,-24.97,;31.15,-23.44,;32.48,-22.67,;32.48,-21.13,;31.15,-20.36,;29.82,-21.13,;29.82,-22.67,;19.1,-24.41,;17.57,-24.1,;13.11,-23.03,;12.7,-21.54,;11.21,-21.18,;10.14,-22.26,;10.49,-23.75,;11.98,-24.16,)| Show InChI InChI=1S/C26H32N4OS/c31-26(21-6-2-1-3-7-21)27-22-12-10-20(11-13-22)14-15-29-16-18-30(19-17-29)25-23-8-4-5-9-24(23)32-28-25/h1-9,20,22H,10-19H2,(H,27,31)/t20-,22- | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.240 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Shanghai Jiao Tong University
Curated by ChEMBL
| Assay Description
Displacement of [3H]ketanserin from recombinant human 5-HT2A receptor expressed in HEK293 cell membranes after 60 mins by scintillation counting meth... |
Eur J Med Chem 123: 332-353 (2016)
Article DOI: 10.1016/j.ejmech.2016.07.038
BindingDB Entry DOI: 10.7270/Q2GH9KXP |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 2A
(Homo sapiens (Human)) | BDBM50207157
(CHEMBL3903560)Show SMILES COCC(=O)N[C@H]1CC[C@H](CCN2CCN(CC2)c2nsc3ccccc23)CC1 |r,wU:6.5,wD:9.9,(10.67,-26.47,;12.21,-26.52,;13.03,-25.23,;14.57,-25.33,;15.29,-26.66,;15.33,-24,;16.87,-24,;17.64,-22.66,;19.18,-22.66,;19.95,-23.99,;21.49,-23.98,;22.26,-22.65,;23.8,-22.65,;24.57,-23.98,;26.11,-23.98,;26.88,-22.64,;26.11,-21.31,;24.57,-21.31,;28.42,-22.64,;29.34,-23.87,;30.83,-23.4,;30.83,-21.86,;31.95,-20.84,;31.64,-19.3,;30.15,-18.84,;29.02,-19.87,;29.34,-21.36,;19.18,-25.32,;17.64,-25.33,)| Show InChI InChI=1S/C22H32N4O2S/c1-28-16-21(27)23-18-8-6-17(7-9-18)10-11-25-12-14-26(15-13-25)22-19-4-2-3-5-20(19)29-24-22/h2-5,17-18H,6-16H2,1H3,(H,23,27)/t17-,18- | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.240 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Shanghai Jiao Tong University
Curated by ChEMBL
| Assay Description
Displacement of [3H]ketanserin from recombinant human 5-HT2A receptor expressed in HEK293 cell membranes after 60 mins by scintillation counting meth... |
Eur J Med Chem 123: 332-353 (2016)
Article DOI: 10.1016/j.ejmech.2016.07.038
BindingDB Entry DOI: 10.7270/Q2GH9KXP |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 2A
(Homo sapiens (Human)) | BDBM50207115
(CHEMBL3948056)Show SMILES Cc1ccc(cc1)S(=O)(=O)N[C@H]1CC[C@H](CCN2CCN(CC2)c2nsc3ccccc23)CC1 |r,wU:11.11,wD:14.15,(9.53,-25.15,;11.07,-25.16,;11.83,-26.49,;13.37,-26.5,;14.14,-25.16,;13.38,-23.83,;11.84,-23.82,;15.69,-25.17,;15.69,-26.71,;17.02,-25.94,;16.46,-23.84,;18,-23.84,;18.77,-22.51,;20.31,-22.51,;21.08,-23.85,;22.62,-23.85,;23.39,-22.53,;24.93,-22.52,;25.7,-21.2,;27.24,-21.2,;28.01,-22.53,;27.24,-23.86,;25.7,-23.86,;29.55,-22.54,;30.45,-23.79,;31.91,-23.32,;31.91,-21.78,;33.06,-20.75,;32.74,-19.24,;31.28,-18.76,;30.14,-19.79,;30.45,-21.29,;20.31,-25.18,;18.77,-25.18,)| Show InChI InChI=1S/C26H34N4O2S2/c1-20-6-12-23(13-7-20)34(31,32)28-22-10-8-21(9-11-22)14-15-29-16-18-30(19-17-29)26-24-4-2-3-5-25(24)33-27-26/h2-7,12-13,21-22,28H,8-11,14-19H2,1H3/t21-,22- | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 0.260 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Shanghai Jiao Tong University
Curated by ChEMBL
| Assay Description
Displacement of [3H]ketanserin from recombinant human 5-HT2A receptor expressed in HEK293 cell membranes after 60 mins by scintillation counting meth... |
Eur J Med Chem 123: 332-353 (2016)
Article DOI: 10.1016/j.ejmech.2016.07.038
BindingDB Entry DOI: 10.7270/Q2GH9KXP |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM50207090
(CHEMBL3913691)Show SMILES FC(F)(F)C(=O)N[C@H]1CC[C@H](CCN2CCN(CC2)c2nsc3ccccc23)CC1 |r,wU:7.6,wD:10.10,(11.43,-20.1,;11.8,-21.5,;10.77,-22.53,;10.39,-21.12,;13.28,-21.91,;13.7,-23.4,;14.31,-20.73,;15.81,-21.09,;16.83,-19.91,;18.37,-20.21,;18.83,-21.71,;20.33,-22.01,;21.35,-20.89,;22.89,-21.2,;23.35,-22.68,;24.85,-23,;25.87,-21.86,;25.41,-20.37,;23.92,-20.06,;27.41,-22.17,;28.03,-23.56,;29.57,-23.4,;29.88,-21.91,;31.22,-21.15,;31.22,-19.6,;29.88,-18.83,;28.55,-19.6,;28.55,-21.15,;17.81,-22.84,;16.32,-22.52,)| Show InChI InChI=1S/C21H27F3N4OS/c22-21(23,24)20(29)25-16-7-5-15(6-8-16)9-10-27-11-13-28(14-12-27)19-17-3-1-2-4-18(17)30-26-19/h1-4,15-16H,5-14H2,(H,25,29)/t15-,16- | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.270 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Shanghai Jiao Tong University
Curated by ChEMBL
| Assay Description
Displacement of [3H]methyl-spiperone from recombinant human D3 receptor expressed in CHO cell membranes after 60 mins by scintillation counting metho... |
Eur J Med Chem 123: 332-353 (2016)
Article DOI: 10.1016/j.ejmech.2016.07.038
BindingDB Entry DOI: 10.7270/Q2GH9KXP |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 2A
(Homo sapiens (Human)) | BDBM50207114
(CHEMBL3892440)Show SMILES CS(=O)(=O)N[C@H]1CC[C@H](CCN2CCN(CC2)c2nsc3ccccc23)CC1 |r,wU:8.8,wD:5.4,(36.84,-35.7,;35.3,-35.71,;33.84,-36.21,;35,-37.22,;34.52,-34.39,;32.98,-34.41,;32.2,-33.08,;30.66,-33.1,;29.9,-34.44,;28.37,-34.46,;27.58,-33.13,;26.04,-33.15,;25.26,-31.83,;23.72,-31.84,;22.96,-33.18,;23.74,-34.51,;25.29,-34.49,;21.43,-33.2,;20.53,-34.46,;19.07,-33.99,;19.05,-32.45,;17.9,-31.44,;18.2,-29.93,;19.66,-29.44,;20.81,-30.45,;20.51,-31.96,;30.68,-35.76,;32.23,-35.75,)| Show InChI InChI=1S/C20H30N4O2S2/c1-28(25,26)22-17-8-6-16(7-9-17)10-11-23-12-14-24(15-13-23)20-18-4-2-3-5-19(18)27-21-20/h2-5,16-17,22H,6-15H2,1H3/t16-,17- | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 0.280 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Shanghai Jiao Tong University
Curated by ChEMBL
| Assay Description
Displacement of [3H]ketanserin from recombinant human 5-HT2A receptor expressed in HEK293 cell membranes after 60 mins by scintillation counting meth... |
Eur J Med Chem 123: 332-353 (2016)
Article DOI: 10.1016/j.ejmech.2016.07.038
BindingDB Entry DOI: 10.7270/Q2GH9KXP |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 2A
(Homo sapiens (Human)) | BDBM50207112
(CHEMBL3967779)Show SMILES O=C(N[C@H]1CC[C@H](CCN2CCN(CC2)c2nsc3ccccc23)CC1)c1cccnc1 |r,wU:6.6,wD:3.2,(28.69,-24.97,;29.08,-23.48,;28.06,-22.33,;26.55,-22.65,;25.52,-21.51,;24.02,-21.83,;23.54,-23.3,;22.03,-23.62,;21,-22.47,;19.49,-22.79,;19.01,-24.25,;17.51,-24.58,;16.48,-23.43,;16.96,-21.97,;18.46,-21.65,;14.97,-23.75,;14.34,-25.16,;12.82,-25,;12.49,-23.49,;11.16,-22.72,;11.16,-21.18,;12.49,-20.41,;13.83,-21.18,;13.83,-22.72,;24.57,-24.44,;26.07,-24.12,;30.57,-23.08,;30.97,-21.6,;32.46,-21.19,;33.55,-22.28,;33.15,-23.77,;31.66,-24.17,)| Show InChI InChI=1S/C25H31N5OS/c31-25(20-4-3-12-26-18-20)27-21-9-7-19(8-10-21)11-13-29-14-16-30(17-15-29)24-22-5-1-2-6-23(22)32-28-24/h1-6,12,18-19,21H,7-11,13-17H2,(H,27,31)/t19-,21- | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 0.290 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Shanghai Jiao Tong University
Curated by ChEMBL
| Assay Description
Displacement of [3H]ketanserin from recombinant human 5-HT2A receptor expressed in HEK293 cell membranes after 60 mins by scintillation counting meth... |
Eur J Med Chem 123: 332-353 (2016)
Article DOI: 10.1016/j.ejmech.2016.07.038
BindingDB Entry DOI: 10.7270/Q2GH9KXP |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 2A
(Homo sapiens (Human)) | BDBM50207156
(CHEMBL3938210 | US9550741, I-3)Show SMILES O=C(N[C@H]1CC[C@H](CCN2CCN(CC2)c2nsc3ccccc23)CC1)c1ccc[nH]1 |r,wU:3.2,wD:6.6,(22.96,-24.14,;22.24,-22.76,;23.01,-21.42,;24.55,-21.42,;25.32,-20.09,;26.86,-20.09,;27.63,-21.42,;29.17,-21.42,;29.94,-20.09,;31.48,-20.09,;32.25,-21.42,;33.79,-21.42,;34.56,-20.09,;33.79,-18.75,;32.25,-18.75,;36.1,-20.09,;37.02,-21.32,;38.46,-20.86,;38.46,-19.32,;39.65,-18.3,;39.29,-16.8,;37.85,-16.29,;36.72,-17.32,;37.02,-18.86,;26.86,-22.76,;25.32,-22.76,;20.7,-22.66,;19.88,-21.38,;18.39,-21.79,;18.29,-23.33,;19.73,-23.89,)| Show InChI InChI=1S/C24H31N5OS/c30-24(21-5-3-12-25-21)26-19-9-7-18(8-10-19)11-13-28-14-16-29(17-15-28)23-20-4-1-2-6-22(20)31-27-23/h1-6,12,18-19,25H,7-11,13-17H2,(H,26,30)/t18-,19- | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.290 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Shanghai Jiao Tong University
Curated by ChEMBL
| Assay Description
Displacement of [3H]ketanserin from recombinant human 5-HT2A receptor expressed in HEK293 cell membranes after 60 mins by scintillation counting meth... |
Eur J Med Chem 123: 332-353 (2016)
Article DOI: 10.1016/j.ejmech.2016.07.038
BindingDB Entry DOI: 10.7270/Q2GH9KXP |
More data for this
Ligand-Target Pair | |
D(2) dopamine receptor
(Homo sapiens (Human)) | BDBM50207155
(CHEMBL3895540)Show SMILES CN([C@H]1CC[C@H](CCN2CCN(CC2)c2nsc3ccccc23)CC1)S(=O)(=O)c1cccs1 |r,wU:2.1,wD:5.5,(23.14,-23.94,;23.62,-22.48,;25.13,-22.16,;25.61,-20.7,;27.11,-20.38,;28.14,-21.52,;29.64,-21.2,;30.67,-22.35,;32.18,-22.03,;33.21,-23.17,;34.72,-22.85,;35.19,-21.39,;34.16,-20.24,;32.66,-20.56,;36.7,-21.06,;37.33,-19.66,;38.86,-19.82,;39.18,-21.32,;40.51,-22.1,;40.51,-23.63,;39.18,-24.41,;37.84,-23.63,;37.84,-22.1,;27.67,-22.98,;26.16,-23.31,;22.59,-21.33,;21.1,-20.94,;21.51,-22.42,;23.07,-19.87,;22.16,-18.63,;23.07,-17.38,;24.53,-17.86,;24.53,-19.4,)| Show InChI InChI=1S/C24H32N4O2S3/c1-26(33(29,30)23-7-4-18-31-23)20-10-8-19(9-11-20)12-13-27-14-16-28(17-15-27)24-21-5-2-3-6-22(21)32-25-24/h2-7,18-20H,8-17H2,1H3/t19-,20- | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.300 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Shanghai Jiao Tong University
Curated by ChEMBL
| Assay Description
Displacement of [3H]spiperone from recombinant human D2L receptor expressed in CHO cell membranes after 60 mins by scintillation counting method |
Eur J Med Chem 123: 332-353 (2016)
Article DOI: 10.1016/j.ejmech.2016.07.038
BindingDB Entry DOI: 10.7270/Q2GH9KXP |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 2A
(Homo sapiens (Human)) | BDBM50207143
(CHEMBL3966842 | US9550741, II-1)Show SMILES O=S(=O)(N[C@H]1CC[C@H](CCN2CCN(CC2)c2nsc3ccccc23)CC1)c1cccs1 |r,wU:4.3,wD:7.7,(11.63,-23.22,;13.07,-23.76,;11.88,-24.73,;13.9,-22.46,;15.43,-22.53,;16.27,-21.24,;17.8,-21.31,;18.51,-22.68,;20.04,-22.75,;20.87,-21.45,;22.41,-21.53,;23.25,-20.23,;24.78,-20.3,;25.49,-21.67,;24.66,-22.97,;23.12,-22.9,;27.03,-21.75,;27.88,-23.03,;29.36,-22.62,;29.43,-21.08,;30.62,-20.11,;30.37,-18.59,;28.93,-18.05,;27.74,-19.02,;27.99,-20.54,;17.68,-23.98,;16.14,-23.9,;13.77,-25.13,;15.29,-25.35,;15.54,-26.87,;14.18,-27.58,;13.08,-26.5,)| Show InChI InChI=1S/C23H30N4O2S3/c28-32(29,22-6-3-17-30-22)25-19-9-7-18(8-10-19)11-12-26-13-15-27(16-14-26)23-20-4-1-2-5-21(20)31-24-23/h1-6,17-19,25H,7-16H2/t18-,19- | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.300 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Shanghai Jiao Tong University
Curated by ChEMBL
| Assay Description
Displacement of [3H]ketanserin from recombinant human 5-HT2A receptor expressed in HEK293 cell membranes after 60 mins by scintillation counting meth... |
Eur J Med Chem 123: 332-353 (2016)
Article DOI: 10.1016/j.ejmech.2016.07.038
BindingDB Entry DOI: 10.7270/Q2GH9KXP |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM50207156
(CHEMBL3938210 | US9550741, I-3)Show SMILES O=C(N[C@H]1CC[C@H](CCN2CCN(CC2)c2nsc3ccccc23)CC1)c1ccc[nH]1 |r,wU:3.2,wD:6.6,(22.96,-24.14,;22.24,-22.76,;23.01,-21.42,;24.55,-21.42,;25.32,-20.09,;26.86,-20.09,;27.63,-21.42,;29.17,-21.42,;29.94,-20.09,;31.48,-20.09,;32.25,-21.42,;33.79,-21.42,;34.56,-20.09,;33.79,-18.75,;32.25,-18.75,;36.1,-20.09,;37.02,-21.32,;38.46,-20.86,;38.46,-19.32,;39.65,-18.3,;39.29,-16.8,;37.85,-16.29,;36.72,-17.32,;37.02,-18.86,;26.86,-22.76,;25.32,-22.76,;20.7,-22.66,;19.88,-21.38,;18.39,-21.79,;18.29,-23.33,;19.73,-23.89,)| Show InChI InChI=1S/C24H31N5OS/c30-24(21-5-3-12-25-21)26-19-9-7-18(8-10-19)11-13-28-14-16-29(17-15-28)23-20-4-1-2-6-22(20)31-27-23/h1-6,12,18-19,25H,7-11,13-17H2,(H,26,30)/t18-,19- | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.310 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Shanghai Jiao Tong University
Curated by ChEMBL
| Assay Description
Displacement of [3H]methyl-spiperone from recombinant human D3 receptor expressed in CHO cell membranes after 60 mins by scintillation counting metho... |
Eur J Med Chem 123: 332-353 (2016)
Article DOI: 10.1016/j.ejmech.2016.07.038
BindingDB Entry DOI: 10.7270/Q2GH9KXP |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM50207157
(CHEMBL3903560)Show SMILES COCC(=O)N[C@H]1CC[C@H](CCN2CCN(CC2)c2nsc3ccccc23)CC1 |r,wU:6.5,wD:9.9,(10.67,-26.47,;12.21,-26.52,;13.03,-25.23,;14.57,-25.33,;15.29,-26.66,;15.33,-24,;16.87,-24,;17.64,-22.66,;19.18,-22.66,;19.95,-23.99,;21.49,-23.98,;22.26,-22.65,;23.8,-22.65,;24.57,-23.98,;26.11,-23.98,;26.88,-22.64,;26.11,-21.31,;24.57,-21.31,;28.42,-22.64,;29.34,-23.87,;30.83,-23.4,;30.83,-21.86,;31.95,-20.84,;31.64,-19.3,;30.15,-18.84,;29.02,-19.87,;29.34,-21.36,;19.18,-25.32,;17.64,-25.33,)| Show InChI InChI=1S/C22H32N4O2S/c1-28-16-21(27)23-18-8-6-17(7-9-18)10-11-25-12-14-26(15-13-25)22-19-4-2-3-5-20(19)29-24-22/h2-5,17-18H,6-16H2,1H3,(H,23,27)/t17-,18- | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.310 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Shanghai Jiao Tong University
Curated by ChEMBL
| Assay Description
Displacement of [3H]methyl-spiperone from recombinant human D3 receptor expressed in CHO cell membranes after 60 mins by scintillation counting metho... |
Eur J Med Chem 123: 332-353 (2016)
Article DOI: 10.1016/j.ejmech.2016.07.038
BindingDB Entry DOI: 10.7270/Q2GH9KXP |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 2A
(Homo sapiens (Human)) | BDBM50207148
(CHEMBL3932186)Show SMILES Clc1ccc2c(nsc2c1)N1CCN(C[C@H]2CC[C@H](CNC(=O)c3ccco3)CC2)CC1 |r,wU:18.20,wD:15.16,(61.66,-13.04,;60.17,-12.64,;59.14,-13.82,;57.6,-13.46,;57.14,-12.02,;55.75,-11.41,;55.91,-9.87,;57.39,-9.56,;58.17,-10.89,;59.71,-11.2,;54.42,-12.18,;53.09,-11.41,;51.75,-12.18,;51.75,-13.72,;50.42,-14.49,;49.09,-13.72,;49.09,-12.18,;47.75,-11.41,;46.41,-12.18,;45.08,-11.41,;43.75,-12.18,;42.42,-11.41,;42.31,-9.87,;41.14,-12.23,;41.09,-13.77,;39.6,-14.18,;38.78,-12.9,;39.75,-11.66,;46.41,-13.72,;47.75,-14.49,;53.09,-14.49,;54.42,-13.72,)| Show InChI InChI=1S/C24H29ClN4O2S/c25-19-7-8-20-22(14-19)32-27-23(20)29-11-9-28(10-12-29)16-18-5-3-17(4-6-18)15-26-24(30)21-2-1-13-31-21/h1-2,7-8,13-14,17-18H,3-6,9-12,15-16H2,(H,26,30)/t17-,18- | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.320 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Shanghai Jiao Tong University
Curated by ChEMBL
| Assay Description
Displacement of [3H]ketanserin from recombinant human 5-HT2A receptor expressed in HEK293 cell membranes after 60 mins by scintillation counting meth... |
Eur J Med Chem 123: 332-353 (2016)
Article DOI: 10.1016/j.ejmech.2016.07.038
BindingDB Entry DOI: 10.7270/Q2GH9KXP |
More data for this
Ligand-Target Pair | |
D(2) dopamine receptor
(Homo sapiens (Human)) | BDBM50207141
(CHEMBL3920252)Show SMILES O=C(N[C@H]1CC[C@H](CCN2CCN(CC2)c2nsc3ccccc23)CC1)c1ccccc1 |r,wU:3.2,wD:6.6,(14.96,-24.92,;14.59,-23.44,;15.62,-22.31,;17.11,-22.62,;18.13,-21.49,;19.62,-21.8,;20.13,-23.23,;21.61,-23.59,;22.64,-22.41,;24.13,-22.77,;24.64,-24.21,;26.12,-24.52,;27.15,-23.39,;26.69,-21.95,;25.15,-21.6,;28.64,-23.69,;29.3,-25.13,;30.79,-24.97,;31.15,-23.44,;32.48,-22.67,;32.48,-21.13,;31.15,-20.36,;29.82,-21.13,;29.82,-22.67,;19.1,-24.41,;17.57,-24.1,;13.11,-23.03,;12.7,-21.54,;11.21,-21.18,;10.14,-22.26,;10.49,-23.75,;11.98,-24.16,)| Show InChI InChI=1S/C26H32N4OS/c31-26(21-6-2-1-3-7-21)27-22-12-10-20(11-13-22)14-15-29-16-18-30(19-17-29)25-23-8-4-5-9-24(23)32-28-25/h1-9,20,22H,10-19H2,(H,27,31)/t20-,22- | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.330 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Shanghai Jiao Tong University
Curated by ChEMBL
| Assay Description
Displacement of [3H]spiperone from recombinant human D2L receptor expressed in CHO cell membranes after 60 mins by scintillation counting method |
Eur J Med Chem 123: 332-353 (2016)
Article DOI: 10.1016/j.ejmech.2016.07.038
BindingDB Entry DOI: 10.7270/Q2GH9KXP |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 2A
(Homo sapiens (Human)) | BDBM50207108
(CHEMBL3920432)Show SMILES CCCS(=O)(=O)N[C@H]1CC[C@H](CCN2CCN(CC2)c2nsc3ccccc23)CC1 |r,wU:10.10,wD:7.6,(41.02,-21.07,;39.48,-21.06,;38.71,-22.4,;37.17,-22.39,;37.16,-23.93,;35.83,-23.16,;36.4,-21.06,;34.86,-21.06,;34.09,-19.73,;32.55,-19.74,;31.79,-21.07,;30.25,-21.07,;29.47,-19.74,;27.93,-19.74,;27.16,-18.41,;25.62,-18.41,;24.86,-19.74,;25.63,-21.07,;27.17,-21.07,;23.32,-19.74,;22.42,-20.99,;20.95,-20.51,;20.95,-18.97,;19.8,-17.94,;20.13,-16.44,;21.59,-15.96,;22.73,-16.99,;22.41,-18.49,;32.55,-22.4,;34.09,-22.4,)| Show InChI InChI=1S/C22H34N4O2S2/c1-2-17-30(27,28)24-19-9-7-18(8-10-19)11-12-25-13-15-26(16-14-25)22-20-5-3-4-6-21(20)29-23-22/h3-6,18-19,24H,2,7-17H2,1H3/t18-,19- | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.340 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Shanghai Jiao Tong University
Curated by ChEMBL
| Assay Description
Displacement of [3H]ketanserin from recombinant human 5-HT2A receptor expressed in HEK293 cell membranes after 60 mins by scintillation counting meth... |
Eur J Med Chem 123: 332-353 (2016)
Article DOI: 10.1016/j.ejmech.2016.07.038
BindingDB Entry DOI: 10.7270/Q2GH9KXP |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 2A
(Homo sapiens (Human)) | BDBM50207091
(CHEMBL3953773 | US9550741, IV-6)Show SMILES CN(C(=O)N[C@H]1CC[C@H](CCN2CCN(CC2)c2nsc3ccccc23)CC1)c1ccccc1 |r,wU:5.4,wD:8.8,(19.37,-25.45,;20.19,-24.17,;21.74,-24.22,;22.46,-25.6,;22.51,-22.88,;24.05,-22.88,;24.83,-21.54,;26.37,-21.54,;27.14,-22.88,;28.69,-22.88,;29.46,-21.54,;31,-21.54,;31.77,-22.88,;33.32,-22.88,;34.09,-21.54,;33.32,-20.2,;31.77,-20.2,;35.63,-21.54,;36.56,-22.83,;38,-22.31,;38,-20.77,;39.12,-19.74,;38.76,-18.25,;37.38,-17.78,;36.25,-18.82,;36.56,-20.3,;26.37,-24.22,;24.83,-24.22,;19.53,-22.78,;20.35,-21.49,;19.63,-20.1,;18.09,-20.05,;17.26,-21.34,;17.98,-22.67,)| Show InChI InChI=1S/C27H35N5OS/c1-30(23-7-3-2-4-8-23)27(33)28-22-13-11-21(12-14-22)15-16-31-17-19-32(20-18-31)26-24-9-5-6-10-25(24)34-29-26/h2-10,21-22H,11-20H2,1H3,(H,28,33)/t21-,22- | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.350 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Shanghai Jiao Tong University
Curated by ChEMBL
| Assay Description
Displacement of [3H]ketanserin from recombinant human 5-HT2A receptor expressed in HEK293 cell membranes after 60 mins by scintillation counting meth... |
Eur J Med Chem 123: 332-353 (2016)
Article DOI: 10.1016/j.ejmech.2016.07.038
BindingDB Entry DOI: 10.7270/Q2GH9KXP |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 2A
(Homo sapiens (Human)) | BDBM50207147
(CHEMBL3956720)Show SMILES O=C(N[C@H]1CC[C@H](CCN2CCN(CC2)c2nsc3ccccc23)CC1)C1CC1 |r,wU:3.2,wD:6.6,(14.82,-26.62,;14.05,-25.29,;14.82,-23.96,;16.36,-23.96,;17.13,-22.62,;18.67,-22.62,;19.44,-23.96,;20.98,-23.96,;21.75,-22.62,;23.29,-22.62,;24.05,-21.29,;25.59,-21.29,;26.37,-22.62,;25.59,-23.96,;24.05,-23.96,;27.9,-22.62,;28.8,-23.87,;30.27,-23.39,;30.27,-21.85,;31.41,-20.82,;31.09,-19.32,;29.63,-18.85,;28.48,-19.88,;28.8,-21.38,;18.67,-25.29,;17.13,-25.29,;12.51,-25.29,;11.17,-26.05,;11.17,-24.51,)| Show InChI InChI=1S/C23H32N4OS/c28-23(18-7-8-18)24-19-9-5-17(6-10-19)11-12-26-13-15-27(16-14-26)22-20-3-1-2-4-21(20)29-25-22/h1-4,17-19H,5-16H2,(H,24,28)/t17-,19- | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.350 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Shanghai Jiao Tong University
Curated by ChEMBL
| Assay Description
Displacement of [3H]ketanserin from recombinant human 5-HT2A receptor expressed in HEK293 cell membranes after 60 mins by scintillation counting meth... |
Eur J Med Chem 123: 332-353 (2016)
Article DOI: 10.1016/j.ejmech.2016.07.038
BindingDB Entry DOI: 10.7270/Q2GH9KXP |
More data for this
Ligand-Target Pair | |
D(2) dopamine receptor
(Homo sapiens (Human)) | BDBM50207150
(CHEMBL3933256)Show SMILES O=S(=O)(N[C@H]1CC[C@H](CCN2CCN(CC2)c2nsc3ccccc23)CC1)c1cccnc1 |r,wU:4.3,wD:7.7,(11.6,-23.29,;13.06,-23.79,;11.89,-24.79,;13.85,-22.47,;15.38,-22.49,;16.18,-21.18,;17.72,-21.2,;18.47,-22.55,;20,-22.57,;20.8,-21.26,;22.33,-21.29,;23.12,-19.96,;24.66,-19.99,;25.41,-21.33,;24.62,-22.66,;23.08,-22.63,;26.95,-21.37,;27.83,-22.63,;29.3,-22.18,;29.33,-20.64,;30.5,-19.63,;30.2,-18.12,;28.74,-17.61,;27.58,-18.63,;27.88,-20.14,;17.67,-23.87,;16.13,-23.85,;13.81,-25.13,;15.34,-25.16,;16.09,-26.5,;15.3,-27.83,;13.75,-27.8,;13.01,-26.45,)| Show InChI InChI=1S/C24H31N5O2S2/c30-33(31,21-4-3-12-25-18-21)27-20-9-7-19(8-10-20)11-13-28-14-16-29(17-15-28)24-22-5-1-2-6-23(22)32-26-24/h1-6,12,18-20,27H,7-11,13-17H2/t19-,20- | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.350 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Shanghai Jiao Tong University
Curated by ChEMBL
| Assay Description
Displacement of [3H]spiperone from recombinant human D2L receptor expressed in CHO cell membranes after 60 mins by scintillation counting method |
Eur J Med Chem 123: 332-353 (2016)
Article DOI: 10.1016/j.ejmech.2016.07.038
BindingDB Entry DOI: 10.7270/Q2GH9KXP |
More data for this
Ligand-Target Pair | |
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