Found 958 hits with Last Name = 'vastag' and Initial = 'm' 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 |
|---|
B1 bradykinin receptor
(Homo sapiens (Human)) | BDBM50156455
((R)-N-(4-(4,5-dihydro-1H-imidazol-2-yl)phenethyl)-...)Show SMILES Clc1ccc(cc1Cl)S(=O)(=O)N1[C@H](CC(=O)NCCc2ccc(cc2)C2=NCCN2)C(=O)Nc2ccccc12 |r,t:27| Show InChI InChI=1S/C27H25Cl2N5O4S/c28-20-10-9-19(15-21(20)29)39(37,38)34-23-4-2-1-3-22(23)33-27(36)24(34)16-25(35)30-12-11-17-5-7-18(8-6-17)26-31-13-14-32-26/h1-10,15,24H,11-14,16H2,(H,30,35)(H,31,32)(H,33,36)/t24-/m1/s1 | PDB
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| 0.0340 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Gedeon Richter Plc.
Curated by ChEMBL
| Assay Description
Binding affinity to human bradykinin B1 receptor |
Bioorg Med Chem Lett 22: 3095-9 (2012)
Article DOI: 10.1016/j.bmcl.2012.03.065
BindingDB Entry DOI: 10.7270/Q21Z45F0 |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM50382290
(CARIPRAZINE HYDROCHLORIDE | RGH-188 HCL)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,(.89,-12.18,;2.22,-12.95,;2.22,-14.49,;3.56,-12.18,;3.56,-10.64,;4.89,-12.95,;6.22,-12.18,;6.22,-10.64,;7.55,-9.86,;8.88,-10.64,;10.22,-9.87,;11.55,-10.65,;12.88,-9.88,;14.21,-10.66,;15.54,-9.9,;15.55,-8.36,;14.22,-7.58,;12.88,-8.35,;16.89,-7.6,;18.25,-8.33,;19.56,-7.51,;19.51,-5.97,;18.16,-5.25,;18.11,-3.71,;16.84,-6.06,;15.49,-5.33,;8.88,-12.18,;7.55,-12.94,)| 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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| 0.0900 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Gedeon Richter Plc
Curated by ChEMBL
| Assay Description
Binding affinity to human dopamine D3 receptor |
Bioorg Med Chem Lett 22: 3437-40 (2012)
Article DOI: 10.1016/j.bmcl.2012.03.104
BindingDB Entry DOI: 10.7270/Q2ZW1MZN |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 2C
(Rattus norvegicus (Rat)) | BDBM85097
(CAS_181632-25-7 | CHEMBL14563 | SB 242084)Show SMILES Cc1cc2CCN(C(=O)Nc3ccc(Oc4cccnc4C)nc3)c2cc1Cl Show InChI InChI=1S/C21H19ClN4O2/c1-13-10-15-7-9-26(18(15)11-17(13)22)21(27)25-16-5-6-20(24-12-16)28-19-4-3-8-23-14(19)2/h3-6,8,10-12H,7,9H2,1-2H3,(H,25,27) | PDB
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| 0.160 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Gedeon Richter Plc
Curated by ChEMBL
| Assay Description
Displacement of [3H]mesulergine from 5HT2C in Sprague-Dawley rat whole brain membranes after 1 hr by liquid scintillation spectrometry |
Bioorg Med Chem Lett 26: 914-20 (2016)
Article DOI: 10.1016/j.bmcl.2015.12.071
BindingDB Entry DOI: 10.7270/Q2VX0JC7 |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Rattus norvegicus (Rat)) | BDBM50382312
(CHEMBL2024677)Show SMILES CN(C)C(=O)N[C@H]1CC[C@H](CCN2CCN(CC2)c2cc(Cl)cc(Cl)c2)CC1 |r,wU:6.5,wD:9.9,(6.35,-23.87,;7.68,-24.65,;7.68,-26.19,;9.02,-23.88,;9.02,-22.34,;10.35,-24.65,;11.68,-23.88,;11.68,-22.34,;13.01,-21.56,;14.34,-22.34,;15.68,-21.57,;17.01,-22.35,;18.34,-21.58,;19.67,-22.36,;21,-21.6,;21.01,-20.06,;19.68,-19.28,;18.34,-20.04,;22.35,-19.3,;23.68,-20.08,;25.02,-19.32,;26.35,-20.1,;25.03,-17.78,;23.69,-17,;23.7,-15.46,;22.36,-17.76,;14.34,-23.88,;13.01,-24.64,)| Show InChI InChI=1S/C21H32Cl2N4O/c1-25(2)21(28)24-19-5-3-16(4-6-19)7-8-26-9-11-27(12-10-26)20-14-17(22)13-18(23)15-20/h13-16,19H,3-12H2,1-2H3,(H,24,28)/t16-,19- | KEGG
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| 0.440 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Gedeon Richter Plc
Curated by ChEMBL
| Assay Description
Displacement of [3H]spiperone from rat recombinant dopamine D3 receptor expressed in Sf9 cells |
Bioorg Med Chem Lett 22: 3437-40 (2012)
Article DOI: 10.1016/j.bmcl.2012.03.104
BindingDB Entry DOI: 10.7270/Q2ZW1MZN |
More data for this
Ligand-Target Pair | |
GABA-A receptor; alpha-5/beta-3/gamma-2
(Homo sapiens (Human)) | BDBM50605870
(CHEMBL5196475) | PDB
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| PC cid
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| 0.490 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c00414
BindingDB Entry DOI: 10.7270/Q2DV1Q01 |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 2C
(Rattus norvegicus (Rat)) | BDBM50013050
(CHEMBL3261693)Show SMILES CN(C)CCC(Oc1ccc(NC(=O)Nc2ccc(C)c(Cl)c2)cc1)c1ccccc1 Show InChI InChI=1S/C25H28ClN3O2/c1-18-9-10-21(17-23(18)26)28-25(30)27-20-11-13-22(14-12-20)31-24(15-16-29(2)3)19-7-5-4-6-8-19/h4-14,17,24H,15-16H2,1-3H3,(H2,27,28,30) | PDB
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| 0.600 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Gedeon Richter Plc
Curated by ChEMBL
| Assay Description
Displacement of [3H]mesulergine from 5-HT2C receptor in Sprague-Dawley rat choroid plexus membranes after 30 mins by liquid scintillation spectrophot... |
Bioorg Med Chem Lett 24: 2118-22 (2014)
Article DOI: 10.1016/j.bmcl.2014.03.043
BindingDB Entry DOI: 10.7270/Q2G44RV5 |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 2C
(Rattus norvegicus (Rat)) | BDBM50140071
(CHEMBL3752465)Show SMILES CN(C)CCC(Oc1ccc(NC(=O)N2CCc3cc(C)c(Cl)cc23)cc1)c1ccccc1 Show InChI InChI=1S/C27H30ClN3O2/c1-19-17-21-13-16-31(25(21)18-24(19)28)27(32)29-22-9-11-23(12-10-22)33-26(14-15-30(2)3)20-7-5-4-6-8-20/h4-12,17-18,26H,13-16H2,1-3H3,(H,29,32) | PDB
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| 0.600 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Gedeon Richter Plc
Curated by ChEMBL
| Assay Description
Displacement of [3H]mesulergine from 5HT2C in Sprague-Dawley rat whole brain membranes after 1 hr by liquid scintillation spectrometry |
Bioorg Med Chem Lett 26: 914-20 (2016)
Article DOI: 10.1016/j.bmcl.2015.12.071
BindingDB Entry DOI: 10.7270/Q2VX0JC7 |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Rattus norvegicus (Rat)) | BDBM50382310
(CHEMBL2024675)Show SMILES CN(C)C(=O)N[C@H]1CC[C@H](CCN2CCN(CC2)c2cc(Cl)ccc2Cl)CC1 |r,wU:6.5,wD:9.9,(23.12,-11.63,;24.45,-12.4,;24.45,-13.94,;25.79,-11.64,;25.79,-10.1,;27.12,-12.41,;28.45,-11.64,;28.45,-10.1,;29.78,-9.32,;31.11,-10.1,;32.45,-9.33,;33.78,-10.1,;35.11,-9.34,;36.44,-10.12,;37.77,-9.36,;37.78,-7.82,;36.45,-7.04,;35.11,-7.8,;39.12,-7.06,;39.13,-5.52,;40.46,-4.76,;40.46,-3.22,;41.8,-5.54,;41.79,-7.08,;40.45,-7.84,;40.44,-9.38,;31.11,-11.64,;29.78,-12.4,)| Show InChI InChI=1S/C21H32Cl2N4O/c1-25(2)21(28)24-18-6-3-16(4-7-18)9-10-26-11-13-27(14-12-26)20-15-17(22)5-8-19(20)23/h5,8,15-16,18H,3-4,6-7,9-14H2,1-2H3,(H,24,28)/t16-,18- | KEGG
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| 0.660 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Gedeon Richter Plc
Curated by ChEMBL
| Assay Description
Displacement of [3H]spiperone from rat recombinant dopamine D3 receptor expressed in Sf9 cells |
Bioorg Med Chem Lett 22: 3437-40 (2012)
Article DOI: 10.1016/j.bmcl.2012.03.104
BindingDB Entry DOI: 10.7270/Q2ZW1MZN |
More data for this
Ligand-Target Pair | |
D(2) dopamine receptor
(Homo sapiens (Human)) | BDBM50382290
(CARIPRAZINE HYDROCHLORIDE | RGH-188 HCL)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,(.89,-12.18,;2.22,-12.95,;2.22,-14.49,;3.56,-12.18,;3.56,-10.64,;4.89,-12.95,;6.22,-12.18,;6.22,-10.64,;7.55,-9.86,;8.88,-10.64,;10.22,-9.87,;11.55,-10.65,;12.88,-9.88,;14.21,-10.66,;15.54,-9.9,;15.55,-8.36,;14.22,-7.58,;12.88,-8.35,;16.89,-7.6,;18.25,-8.33,;19.56,-7.51,;19.51,-5.97,;18.16,-5.25,;18.11,-3.71,;16.84,-6.06,;15.49,-5.33,;8.88,-12.18,;7.55,-12.94,)| 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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| 0.810 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Gedeon Richter Plc
Curated by ChEMBL
| Assay Description
Binding affinity to human dopamine D2S receptor |
Bioorg Med Chem Lett 22: 3437-40 (2012)
Article DOI: 10.1016/j.bmcl.2012.03.104
BindingDB Entry DOI: 10.7270/Q2ZW1MZN |
More data for this
Ligand-Target Pair | |
B1 bradykinin receptor
(Homo sapiens (Human)) | BDBM50381274
(CHEMBL2018866)Show SMILES Clc1ccc(cc1Cl)S(=O)(=O)N1CCc2ccccc2C1CC(=O)N[C@H]1CC[C@H](CCC2=NCCN2)CC1 |r,wU:25.27,wD:28.31,t:34,(-10.48,-5.02,;-9.15,-4.25,;-7.8,-5.01,;-6.48,-4.24,;-6.49,-2.7,;-7.82,-1.93,;-9.15,-2.71,;-10.49,-1.94,;-5.16,-1.93,;-3.68,-1.52,;-4.07,-3.02,;-5.16,-.39,;-6.5,.37,;-6.5,1.92,;-5.18,2.7,;-5.18,4.24,;-3.85,5.02,;-2.5,4.25,;-2.5,2.7,;-3.83,1.93,;-3.83,.39,;-2.49,-.38,;-1.16,.39,;-1.16,1.93,;.18,-.37,;1.51,.4,;1.49,1.94,;2.83,2.71,;4.17,1.94,;5.5,2.7,;6.83,1.93,;8.1,2.81,;8.14,4.36,;9.61,4.8,;10.49,3.54,;9.55,2.31,;4.16,.4,;2.84,-.37,)| Show InChI InChI=1S/C28H34Cl2N4O3S/c29-24-11-10-22(17-25(24)30)38(36,37)34-16-13-20-3-1-2-4-23(20)26(34)18-28(35)33-21-8-5-19(6-9-21)7-12-27-31-14-15-32-27/h1-4,10-11,17,19,21,26H,5-9,12-16,18H2,(H,31,32)(H,33,35)/t19-,21-,26? | PDB
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| 1 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Gedeon Richter Plc.
Curated by ChEMBL
| Assay Description
Binding affinity to human bradykinin B1 receptor |
Bioorg Med Chem Lett 22: 3095-9 (2012)
Article DOI: 10.1016/j.bmcl.2012.03.065
BindingDB Entry DOI: 10.7270/Q21Z45F0 |
More data for this
Ligand-Target Pair | |
Metabotropic glutamate receptor 5
(Rattus norvegicus (Rat)) | BDBM50066519
(CHEMBL3403102)Show SMILES Fc1cc(cc(c1)S(=O)(=O)c1sc2ncccc2c1-c1ccccc1F)C#N |(8.48,2.75,;7.25,2.74,;6.46,4.06,;4.92,4.05,;4.17,2.7,;4.95,1.38,;6.49,1.4,;4.2,.04,;4.82,-1.02,;5.43,.05,;2.66,.02,;1.76,1.24,;.3,.77,;-1.03,1.55,;-2.38,.77,;-2.38,-.77,;-1.03,-1.55,;.3,-.77,;1.76,-1.24,;2.24,-2.7,;1.13,-3.76,;1.5,-5.26,;2.98,-5.69,;4.09,-4.62,;3.72,-3.12,;4.61,-2.27,;4.14,5.37,;3.51,6.43,)| Show InChI InChI=1S/C20H10F2N2O2S2/c21-13-8-12(11-23)9-14(10-13)28(25,26)20-18(15-4-1-2-6-17(15)22)16-5-3-7-24-19(16)27-20/h1-10H | PDB
MMDB
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| 1.10 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Gedeon Richter Plc
Curated by ChEMBL
| Assay Description
Displacement of [3H]-M-MPEP from rat cerebrocortical mGluR5 receptor |
Bioorg Med Chem Lett 25: 1724-9 (2015)
Article DOI: 10.1016/j.bmcl.2015.02.073
BindingDB Entry DOI: 10.7270/Q2JS9S47 |
More data for this
Ligand-Target Pair | |
B1 bradykinin receptor
(Homo sapiens (Human)) | BDBM50381267
(CHEMBL2018871)Show SMILES Fc1ccc-2c(c1)C(CC(=O)NCCc1ccc(cc1)C1=NCCN1)N(c1ccccc-21)S(=O)(=O)c1ccc(Cl)c(Cl)c1 |t:22| Show InChI InChI=1S/C32H27Cl2FN4O3S/c33-27-12-10-23(18-28(27)34)43(41,42)39-29-4-2-1-3-25(29)24-11-9-22(35)17-26(24)30(39)19-31(40)36-14-13-20-5-7-21(8-6-20)32-37-15-16-38-32/h1-12,17-18,30H,13-16,19H2,(H,36,40)(H,37,38) | PDB
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| 1.20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Gedeon Richter Plc.
Curated by ChEMBL
| Assay Description
Binding affinity to human bradykinin B1 receptor |
Bioorg Med Chem Lett 22: 3095-9 (2012)
Article DOI: 10.1016/j.bmcl.2012.03.065
BindingDB Entry DOI: 10.7270/Q21Z45F0 |
More data for this
Ligand-Target Pair | |
Metabotropic glutamate receptor 5
(Rattus norvegicus (Rat)) | BDBM50066730
(CHEMBL3403126)Show SMILES Nc1cnc2sc(c(-c3ccccc3F)c2c1)S(=O)(=O)c1cc(F)cc(c1)C#N |(-3.45,-1.38,;-2.38,-.77,;-2.38,.77,;-1.03,1.55,;.3,.77,;1.76,1.24,;2.66,.02,;1.76,-1.24,;2.24,-2.7,;1.13,-3.76,;1.5,-5.26,;2.98,-5.69,;4.09,-4.62,;3.72,-3.12,;4.61,-2.27,;.3,-.77,;-1.03,-1.55,;4.2,.04,;4.82,-1.02,;5.43,.05,;4.95,1.38,;6.49,1.4,;7.25,2.74,;8.48,2.75,;6.46,4.06,;4.92,4.05,;4.17,2.7,;4.14,5.37,;3.51,6.43,)| Show InChI InChI=1S/C20H11F2N3O2S2/c21-12-5-11(9-23)6-14(7-12)29(26,27)20-18(15-3-1-2-4-17(15)22)16-8-13(24)10-25-19(16)28-20/h1-8,10H,24H2 | PDB
MMDB
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| 1.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Gedeon Richter Plc
Curated by ChEMBL
| Assay Description
Displacement of [3H]-M-MPEP from rat cerebrocortical mGluR5 receptor |
Bioorg Med Chem Lett 25: 1724-9 (2015)
Article DOI: 10.1016/j.bmcl.2015.02.073
BindingDB Entry DOI: 10.7270/Q2JS9S47 |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Rattus norvegicus (Rat)) | BDBM50382306
(CHEMBL2024522)Show SMILES CN(C)C(=O)N[C@H]1CC[C@H](CCN2CCN(CC2)c2ccccc2Cl)CC1 |r,wU:6.5,wD:9.9,(5.86,-.97,;7.19,-1.74,;7.19,-3.28,;8.53,-.97,;8.53,.57,;9.86,-1.74,;11.19,-.97,;11.19,.57,;12.52,1.35,;13.85,.57,;15.19,1.33,;16.52,.56,;17.85,1.33,;19.18,.55,;20.51,1.31,;20.52,2.85,;19.19,3.62,;17.85,2.86,;21.86,3.61,;21.87,5.14,;23.2,5.91,;24.54,5.13,;24.53,3.58,;23.19,2.83,;23.18,1.29,;13.85,-.97,;12.52,-1.73,)| Show InChI InChI=1S/C21H33ClN4O/c1-24(2)21(27)23-18-9-7-17(8-10-18)11-12-25-13-15-26(16-14-25)20-6-4-3-5-19(20)22/h3-6,17-18H,7-16H2,1-2H3,(H,23,27)/t17-,18- | KEGG
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| 1.60 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Gedeon Richter Plc
Curated by ChEMBL
| Assay Description
Displacement of [3H]spiperone from rat recombinant dopamine D3 receptor expressed in Sf9 cells |
Bioorg Med Chem Lett 22: 3437-40 (2012)
Article DOI: 10.1016/j.bmcl.2012.03.104
BindingDB Entry DOI: 10.7270/Q2ZW1MZN |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 2C
(Rattus norvegicus (Rat)) | BDBM50013071
(CHEMBL3261688)Show SMILES CN(C)CCC(Oc1ccc(NC(=O)Nc2ccc3ccccc3c2)cc1)c1ccccc1 Show InChI InChI=1S/C28H29N3O2/c1-31(2)19-18-27(22-9-4-3-5-10-22)33-26-16-14-24(15-17-26)29-28(32)30-25-13-12-21-8-6-7-11-23(21)20-25/h3-17,20,27H,18-19H2,1-2H3,(H2,29,30,32) | PDB
KEGG
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PubMed
| 1.70 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Gedeon Richter Plc
Curated by ChEMBL
| Assay Description
Displacement of [3H]mesulergine from 5-HT2C receptor in Sprague-Dawley rat choroid plexus membranes after 30 mins by liquid scintillation spectrophot... |
Bioorg Med Chem Lett 24: 2118-22 (2014)
Article DOI: 10.1016/j.bmcl.2014.03.043
BindingDB Entry DOI: 10.7270/Q2G44RV5 |
More data for this
Ligand-Target Pair | |
B1 bradykinin receptor
(Homo sapiens (Human)) | BDBM50381265
(CHEMBL2018873)Show SMILES COc1cccc2C(CC(=O)NCCc3ccc(cc3)C3=NCCN3)N(c3ccccc3-c12)S(=O)(=O)c1ccc(Cl)c(Cl)c1 |t:21| Show InChI InChI=1S/C33H30Cl2N4O4S/c1-43-30-8-4-6-25-29(20-31(40)36-16-15-21-9-11-22(12-10-21)33-37-17-18-38-33)39(28-7-3-2-5-24(28)32(25)30)44(41,42)23-13-14-26(34)27(35)19-23/h2-14,19,29H,15-18,20H2,1H3,(H,36,40)(H,37,38) | PDB
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| 1.70 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Gedeon Richter Plc.
Curated by ChEMBL
| Assay Description
Binding affinity to human bradykinin B1 receptor |
Bioorg Med Chem Lett 22: 3095-9 (2012)
Article DOI: 10.1016/j.bmcl.2012.03.065
BindingDB Entry DOI: 10.7270/Q21Z45F0 |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 2A
(Homo sapiens (Human)) | BDBM50140065
(CHEMBL3753894)Show InChI InChI=1S/C17H21IN2O2S/c1-19(2)12-13-20(14-15-6-4-3-5-7-15)23(21,22)17-10-8-16(18)9-11-17/h3-11H,12-14H2,1-2H3 | PDB
MMDB
Reactome pathway
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UniChem
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PubMed
| 1.80 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Gedeon Richter Plc
Curated by ChEMBL
| Assay Description
Binding affinity to 5HT2A (unknown origin) |
Bioorg Med Chem Lett 26: 914-20 (2016)
Article DOI: 10.1016/j.bmcl.2015.12.071
BindingDB Entry DOI: 10.7270/Q2VX0JC7 |
More data for this
Ligand-Target Pair | |
Metabotropic glutamate receptor 5
(Rattus norvegicus (Rat)) | BDBM50066735
(CHEMBL3403121)Show SMILES Nc1cnc2sc(c(-c3ccccc3F)c2c1)S(=O)(=O)c1cccc(c1)C#N |(-3.45,-1.38,;-2.38,-.77,;-2.38,.77,;-1.03,1.55,;.3,.77,;1.76,1.24,;2.66,.02,;1.76,-1.24,;2.24,-2.7,;1.13,-3.76,;1.5,-5.26,;2.98,-5.69,;4.09,-4.62,;3.72,-3.12,;4.61,-2.27,;.3,-.77,;-1.03,-1.55,;4.2,.04,;4.82,-1.02,;5.43,.05,;4.95,1.38,;4.17,2.7,;4.92,4.05,;6.46,4.06,;7.25,2.74,;6.49,1.4,;8.79,2.75,;10.02,2.77,)| Show InChI InChI=1S/C20H12FN3O2S2/c21-17-7-2-1-6-15(17)18-16-9-13(23)11-24-19(16)27-20(18)28(25,26)14-5-3-4-12(8-14)10-22/h1-9,11H,23H2 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
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PC sid
UniChem
Similars
| Article
PubMed
| 1.80 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Gedeon Richter Plc
Curated by ChEMBL
| Assay Description
Displacement of [3H]-M-MPEP from rat cerebrocortical mGluR5 receptor |
Bioorg Med Chem Lett 25: 1724-9 (2015)
Article DOI: 10.1016/j.bmcl.2015.02.073
BindingDB Entry DOI: 10.7270/Q2JS9S47 |
More data for this
Ligand-Target Pair | |
Metabotropic glutamate receptor 5
(Rattus norvegicus (Rat)) | BDBM50066731
(CHEMBL3403125)Show SMILES Nc1cnc2sc(c(-c3cccc(F)c3)c2c1)S(=O)(=O)c1cc(F)cc(c1)C#N Show InChI InChI=1S/C20H11F2N3O2S2/c21-13-3-1-2-12(6-13)18-17-8-15(24)10-25-19(17)28-20(18)29(26,27)16-5-11(9-23)4-14(22)7-16/h1-8,10H,24H2 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
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GoogleScholar
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| CHEMBL
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UniChem
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| Article
PubMed
| 1.90 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Gedeon Richter Plc
Curated by ChEMBL
| Assay Description
Displacement of [3H]-M-MPEP from rat cerebrocortical mGluR5 receptor |
Bioorg Med Chem Lett 25: 1724-9 (2015)
Article DOI: 10.1016/j.bmcl.2015.02.073
BindingDB Entry DOI: 10.7270/Q2JS9S47 |
More data for this
Ligand-Target Pair | |
GABA-A receptor; alpha-5/beta-3/gamma-2
(Homo sapiens (Human)) | BDBM50605882
(CHEMBL5202280)Show SMILES CC(=O)N1CCc2nc(OCc3c(C)onc3-c3ccc(F)cc3)ccc2C1 | PDB
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| Article
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| 1.90 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c00414
BindingDB Entry DOI: 10.7270/Q2DV1Q01 |
More data for this
Ligand-Target Pair | |
Metabotropic glutamate receptor 5
(Rattus norvegicus (Rat)) | BDBM50066366
(CHEMBL3401592)Show SMILES Fc1cc(cc(c1)S(=O)(=O)c1sc2ncccc2c1-c1ccc(Cl)cc1)C#N Show InChI InChI=1S/C20H10ClFN2O2S2/c21-14-5-3-13(4-6-14)18-17-2-1-7-24-19(17)27-20(18)28(25,26)16-9-12(11-23)8-15(22)10-16/h1-10H | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
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UniChem
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| Article
PubMed
| 2 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Gedeon Richter Plc
Curated by ChEMBL
| Assay Description
Displacement of [3H]-M-MPEP from rat cerebrocortical mGluR5 receptor |
Bioorg Med Chem Lett 25: 1724-9 (2015)
Article DOI: 10.1016/j.bmcl.2015.02.073
BindingDB Entry DOI: 10.7270/Q2JS9S47 |
More data for this
Ligand-Target Pair | |
Metabotropic glutamate receptor 5
(Rattus norvegicus (Rat)) | BDBM50066520
(CHEMBL3403101)Show SMILES Fc1cccc(c1)-c1c(sc2ncccc12)S(=O)(=O)c1cc(F)cc(c1)C#N Show InChI InChI=1S/C20H10F2N2O2S2/c21-14-4-1-3-13(9-14)18-17-5-2-6-24-19(17)27-20(18)28(25,26)16-8-12(11-23)7-15(22)10-16/h1-10H | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 2.20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Gedeon Richter Plc
Curated by ChEMBL
| Assay Description
Displacement of [3H]-M-MPEP from rat cerebrocortical mGluR5 receptor |
Bioorg Med Chem Lett 25: 1724-9 (2015)
Article DOI: 10.1016/j.bmcl.2015.02.073
BindingDB Entry DOI: 10.7270/Q2JS9S47 |
More data for this
Ligand-Target Pair | |
Metabotropic glutamate receptor 5
(Rattus norvegicus (Rat)) | BDBM50066734
(CHEMBL3403122)Show SMILES Nc1cnc2sc(c(-c3ccc(Cl)cc3)c2c1)S(=O)(=O)c1cc(F)cc(c1)C#N Show InChI InChI=1S/C20H11ClFN3O2S2/c21-13-3-1-12(2-4-13)18-17-8-15(24)10-25-19(17)28-20(18)29(26,27)16-6-11(9-23)5-14(22)7-16/h1-8,10H,24H2 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 2.20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Gedeon Richter Plc
Curated by ChEMBL
| Assay Description
Displacement of [3H]-M-MPEP from rat cerebrocortical mGluR5 receptor |
Bioorg Med Chem Lett 25: 1724-9 (2015)
Article DOI: 10.1016/j.bmcl.2015.02.073
BindingDB Entry DOI: 10.7270/Q2JS9S47 |
More data for this
Ligand-Target Pair | |
B1 bradykinin receptor
(Homo sapiens (Human)) | BDBM50381279
(CHEMBL2018861)Show SMILES Clc1ccc(cc1Cl)S(=O)(=O)N1CCc2ccccc2C1CC(=O)NCCc1ccc(cc1)C1=NCCN1 |t:37| Show InChI InChI=1S/C28H28Cl2N4O3S/c29-24-10-9-22(17-25(24)30)38(36,37)34-16-12-20-3-1-2-4-23(20)26(34)18-27(35)31-13-11-19-5-7-21(8-6-19)28-32-14-15-33-28/h1-10,17,26H,11-16,18H2,(H,31,35)(H,32,33) | PDB
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PubMed
| 2.20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Gedeon Richter Plc.
Curated by ChEMBL
| Assay Description
Binding affinity to human bradykinin B1 receptor |
Bioorg Med Chem Lett 22: 3095-9 (2012)
Article DOI: 10.1016/j.bmcl.2012.03.065
BindingDB Entry DOI: 10.7270/Q21Z45F0 |
More data for this
Ligand-Target Pair | |
Metabotropic glutamate receptor 5
(Rattus norvegicus (Rat)) | BDBM50066728
(CHEMBL3403128)Show SMILES Nc1cnc2sc(c(-c3cc(F)cc(F)c3)c2c1)S(=O)(=O)c1cc(F)cc(c1)C#N Show InChI InChI=1S/C20H10F3N3O2S2/c21-12-1-10(8-24)2-16(6-12)30(27,28)20-18(11-3-13(22)5-14(23)4-11)17-7-15(25)9-26-19(17)29-20/h1-7,9H,25H2 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 2.40 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Gedeon Richter Plc
Curated by ChEMBL
| Assay Description
Displacement of [3H]-M-MPEP from rat cerebrocortical mGluR5 receptor |
Bioorg Med Chem Lett 25: 1724-9 (2015)
Article DOI: 10.1016/j.bmcl.2015.02.073
BindingDB Entry DOI: 10.7270/Q2JS9S47 |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 2C
(Rattus norvegicus (Rat)) | BDBM50013051
(CHEMBL3261694)Show SMILES CN(C)CCC(Oc1ccc(NC(=O)Nc2ccc(C)c(I)c2)cc1)c1ccccc1 Show InChI InChI=1S/C25H28IN3O2/c1-18-9-10-21(17-23(18)26)28-25(30)27-20-11-13-22(14-12-20)31-24(15-16-29(2)3)19-7-5-4-6-8-19/h4-14,17,24H,15-16H2,1-3H3,(H2,27,28,30) | PDB
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| Article
PubMed
| 2.40 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Gedeon Richter Plc
Curated by ChEMBL
| Assay Description
Displacement of [3H]mesulergine from 5-HT2C receptor in Sprague-Dawley rat choroid plexus membranes after 30 mins by liquid scintillation spectrophot... |
Bioorg Med Chem Lett 24: 2118-22 (2014)
Article DOI: 10.1016/j.bmcl.2014.03.043
BindingDB Entry DOI: 10.7270/Q2G44RV5 |
More data for this
Ligand-Target Pair | |
Metabotropic glutamate receptor 5
(Rattus norvegicus (Rat)) | BDBM50066521
(CHEMBL3403100)Show SMILES Fc1ccc(cc1)-c1c(sc2ncccc12)S(=O)(=O)c1cc(F)cc(c1)C#N Show InChI InChI=1S/C20H10F2N2O2S2/c21-14-5-3-13(4-6-14)18-17-2-1-7-24-19(17)27-20(18)28(25,26)16-9-12(11-23)8-15(22)10-16/h1-10H | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 2.40 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Gedeon Richter Plc
Curated by ChEMBL
| Assay Description
Displacement of [3H]-M-MPEP from rat cerebrocortical mGluR5 receptor |
Bioorg Med Chem Lett 25: 1724-9 (2015)
Article DOI: 10.1016/j.bmcl.2015.02.073
BindingDB Entry DOI: 10.7270/Q2JS9S47 |
More data for this
Ligand-Target Pair | |
Metabotropic glutamate receptor 5
(Rattus norvegicus (Rat)) | BDBM50066671
(CHEMBL3403146)Show SMILES Fc1cccc(c1)-c1c(sc2nc(F)ccc12)S(=O)(=O)c1cc(F)cc(c1)C#N Show InChI InChI=1S/C20H9F3N2O2S2/c21-13-3-1-2-12(8-13)18-16-4-5-17(23)25-19(16)28-20(18)29(26,27)15-7-11(10-24)6-14(22)9-15/h1-9H | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 2.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Gedeon Richter Plc
Curated by ChEMBL
| Assay Description
Displacement of [3H]-M-MPEP from rat cerebrocortical mGluR5 receptor |
Bioorg Med Chem Lett 25: 1724-9 (2015)
Article DOI: 10.1016/j.bmcl.2015.02.073
BindingDB Entry DOI: 10.7270/Q2JS9S47 |
More data for this
Ligand-Target Pair | |
GABA-A receptor; alpha-5/beta-3/gamma-2
(Homo sapiens (Human)) | BDBM50605891
(CHEMBL5174560)Show SMILES CN(C)C(=O)N1CCc2nc(OCc3c(C)onc3-c3ccc(F)cc3)ccc2C1 | PDB
KEGG
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| Article
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| 2.70 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c00414
BindingDB Entry DOI: 10.7270/Q2DV1Q01 |
More data for this
Ligand-Target Pair | |
Metabotropic glutamate receptor 5
(Rattus norvegicus (Rat)) | BDBM50066729
(CHEMBL3403127)Show SMILES Nc1cnc2sc(c(-c3ccc(F)c(F)c3)c2c1)S(=O)(=O)c1cc(F)cc(c1)C#N Show InChI InChI=1S/C20H10F3N3O2S2/c21-12-3-10(8-24)4-14(6-12)30(27,28)20-18(11-1-2-16(22)17(23)5-11)15-7-13(25)9-26-19(15)29-20/h1-7,9H,25H2 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 2.70 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Gedeon Richter Plc
Curated by ChEMBL
| Assay Description
Displacement of [3H]-M-MPEP from rat cerebrocortical mGluR5 receptor |
Bioorg Med Chem Lett 25: 1724-9 (2015)
Article DOI: 10.1016/j.bmcl.2015.02.073
BindingDB Entry DOI: 10.7270/Q2JS9S47 |
More data for this
Ligand-Target Pair | |
GABA-A receptor; alpha-5/beta-3/gamma-2
(Homo sapiens (Human)) | BDBM50605874
(CHEMBL5207799)Show SMILES CN1CCc2nc(OCc3c(C)onc3-c3ccc(F)cc3)ccc2C1=O | PDB
KEGG
UniProtKB/SwissProt
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antibodypedia
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| PC cid
PC sid
UniChem
| Article
PubMed
| 2.80 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c00414
BindingDB Entry DOI: 10.7270/Q2DV1Q01 |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 2C
(Rattus norvegicus (Rat)) | BDBM50013112
(CHEMBL3261704)Show SMILES COc1cc(NC(=O)Nc2ccc(Cl)c(Cl)c2)ccc1OC(CCN(C)C)c1ccccc1 Show InChI InChI=1S/C25H27Cl2N3O3/c1-30(2)14-13-22(17-7-5-4-6-8-17)33-23-12-10-19(16-24(23)32-3)29-25(31)28-18-9-11-20(26)21(27)15-18/h4-12,15-16,22H,13-14H2,1-3H3,(H2,28,29,31) | PDB
KEGG
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| CHEMBL
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Similars
| Article
PubMed
| 2.80 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Gedeon Richter Plc
Curated by ChEMBL
| Assay Description
Displacement of [3H]mesulergine from 5-HT2C receptor in Sprague-Dawley rat choroid plexus membranes after 30 mins by liquid scintillation spectrophot... |
Bioorg Med Chem Lett 24: 2118-22 (2014)
Article DOI: 10.1016/j.bmcl.2014.03.043
BindingDB Entry DOI: 10.7270/Q2G44RV5 |
More data for this
Ligand-Target Pair | |
Metabotropic glutamate receptor 5
(Rattus norvegicus (Rat)) | BDBM50066713
(CHEMBL3403145)Show SMILES Fc1ccc(cc1)-c1c(sc2nc(F)ccc12)S(=O)(=O)c1cc(F)cc(c1)C#N Show InChI InChI=1S/C20H9F3N2O2S2/c21-13-3-1-12(2-4-13)18-16-5-6-17(23)25-19(16)28-20(18)29(26,27)15-8-11(10-24)7-14(22)9-15/h1-9H | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 2.80 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Gedeon Richter Plc
Curated by ChEMBL
| Assay Description
Displacement of [3H]-M-MPEP from rat cerebrocortical mGluR5 receptor |
Bioorg Med Chem Lett 25: 1724-9 (2015)
Article DOI: 10.1016/j.bmcl.2015.02.073
BindingDB Entry DOI: 10.7270/Q2JS9S47 |
More data for this
Ligand-Target Pair | |
Metabotropic glutamate receptor 5
(Rattus norvegicus (Rat)) | BDBM50066732
(CHEMBL3403124)Show SMILES Nc1cnc2sc(c(-c3ccc(F)cc3)c2c1)S(=O)(=O)c1cc(F)cc(c1)C#N Show InChI InChI=1S/C20H11F2N3O2S2/c21-13-3-1-12(2-4-13)18-17-8-15(24)10-25-19(17)28-20(18)29(26,27)16-6-11(9-23)5-14(22)7-16/h1-8,10H,24H2 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
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| CHEMBL
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PC sid
UniChem
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| Article
PubMed
| 2.80 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Gedeon Richter Plc
Curated by ChEMBL
| Assay Description
Displacement of [3H]-M-MPEP from rat cerebrocortical mGluR5 receptor |
Bioorg Med Chem Lett 25: 1724-9 (2015)
Article DOI: 10.1016/j.bmcl.2015.02.073
BindingDB Entry DOI: 10.7270/Q2JS9S47 |
More data for this
Ligand-Target Pair | |
B1 bradykinin receptor
(Homo sapiens (Human)) | BDBM50381270
(CHEMBL2018868)Show SMILES Cc1cc(C)c(cc1C)S(=O)(=O)N1C(CC(=O)NCCc2ccc(cc2)C2=NCCN2)c2ccccc2-c2ccccc12 |t:28| Show InChI InChI=1S/C35H36N4O3S/c1-23-20-25(3)33(21-24(23)2)43(41,42)39-31-11-7-6-9-29(31)28-8-4-5-10-30(28)32(39)22-34(40)36-17-16-26-12-14-27(15-13-26)35-37-18-19-38-35/h4-15,20-21,32H,16-19,22H2,1-3H3,(H,36,40)(H,37,38) | PDB
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| 2.90 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Gedeon Richter Plc.
Curated by ChEMBL
| Assay Description
Binding affinity to human bradykinin B1 receptor |
Bioorg Med Chem Lett 22: 3095-9 (2012)
Article DOI: 10.1016/j.bmcl.2012.03.065
BindingDB Entry DOI: 10.7270/Q21Z45F0 |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 2C
(Rattus norvegicus (Rat)) | BDBM50013103
(CHEMBL3261692)Show SMILES CN(C)CCC(Oc1ccc(NC(=O)Nc2ccc(Cl)c(Cl)c2)cc1)c1ccccc1 Show InChI InChI=1S/C24H25Cl2N3O2/c1-29(2)15-14-23(17-6-4-3-5-7-17)31-20-11-8-18(9-12-20)27-24(30)28-19-10-13-21(25)22(26)16-19/h3-13,16,23H,14-15H2,1-2H3,(H2,27,28,30) | PDB
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| 2.90 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Gedeon Richter Plc
Curated by ChEMBL
| Assay Description
Displacement of [3H]mesulergine from 5-HT2C receptor in Sprague-Dawley rat choroid plexus membranes after 30 mins by liquid scintillation spectrophot... |
Bioorg Med Chem Lett 24: 2118-22 (2014)
Article DOI: 10.1016/j.bmcl.2014.03.043
BindingDB Entry DOI: 10.7270/Q2G44RV5 |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 2A
(Rattus norvegicus (rat)) | BDBM50140065
(CHEMBL3753894)Show InChI InChI=1S/C17H21IN2O2S/c1-19(2)12-13-20(14-15-6-4-3-5-7-15)23(21,22)17-10-8-16(18)9-11-17/h3-11H,12-14H2,1-2H3 | PDB
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| 3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Gedeon Richter Plc
Curated by ChEMBL
| Assay Description
Displacement of [3H]ketanserin from 5HT2A in Wistar rat frontal cortex membranes after 1 hr by liquid scintillation spectrometry |
Bioorg Med Chem Lett 26: 914-20 (2016)
Article DOI: 10.1016/j.bmcl.2015.12.071
BindingDB Entry DOI: 10.7270/Q2VX0JC7 |
More data for this
Ligand-Target Pair | |
Metabotropic glutamate receptor 5
(Rattus norvegicus (Rat)) | BDBM50066751
(CHEMBL3403094)Show SMILES Cc1ccc(cc1)-c1c(sc2ncccc12)S(=O)(=O)c1cccc(c1)C#N Show InChI InChI=1S/C21H14N2O2S2/c1-14-7-9-16(10-8-14)19-18-6-3-11-23-20(18)26-21(19)27(24,25)17-5-2-4-15(12-17)13-22/h2-12H,1H3 | PDB
MMDB
Reactome pathway
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| 3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Gedeon Richter Plc
Curated by ChEMBL
| Assay Description
Displacement of [3H]-M-MPEP from rat cerebrocortical mGluR5 receptor |
Bioorg Med Chem Lett 25: 1724-9 (2015)
Article DOI: 10.1016/j.bmcl.2015.02.073
BindingDB Entry DOI: 10.7270/Q2JS9S47 |
More data for this
Ligand-Target Pair | |
Cannabinoid receptor 1
(Rattus norvegicus (rat)) | BDBM50295040
(5-(4-Cyclopropylphenyl)-1-(2-chloro-4-bromophenyl)...)Show SMILES Cc1c(nn(c1-c1ccc(cc1)C1CC1)-c1ccc(Br)cc1Cl)C(=O)NN1CCCCC1 Show InChI InChI=1S/C25H26BrClN4O/c1-16-23(25(32)29-30-13-3-2-4-14-30)28-31(22-12-11-20(26)15-21(22)27)24(16)19-9-7-18(8-10-19)17-5-6-17/h7-12,15,17H,2-6,13-14H2,1H3,(H,29,32) | PDB
Reactome pathway
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| 3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Gedeon Richter Plc
Curated by ChEMBL
| Assay Description
Displacement of [3H]SR141716A from CB1 receptor in rat cerebellum by scintillation spectrometry |
J Med Chem 52: 4329-37 (2009)
Article DOI: 10.1021/jm900179y
BindingDB Entry DOI: 10.7270/Q2NG4QN2 |
More data for this
Ligand-Target Pair | |
Cannabinoid receptor 1
(Rattus norvegicus (rat)) | BDBM50295024
(5-(4-Cyclopropylphenyl)-1-(2,4-dichlorophenyl)-4-m...)Show SMILES Cc1c(nn(c1-c1ccc(cc1)C1CC1)-c1ccc(Cl)cc1Cl)C(=O)NN1CCCCC1 Show InChI InChI=1S/C25H26Cl2N4O/c1-16-23(25(32)29-30-13-3-2-4-14-30)28-31(22-12-11-20(26)15-21(22)27)24(16)19-9-7-18(8-10-19)17-5-6-17/h7-12,15,17H,2-6,13-14H2,1H3,(H,29,32) | PDB
Reactome pathway
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PubMed
| 3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Gedeon Richter Plc
Curated by ChEMBL
| Assay Description
Displacement of [3H]SR141716A from CB1 receptor in rat cerebellum by scintillation spectrometry |
J Med Chem 52: 4329-37 (2009)
Article DOI: 10.1021/jm900179y
BindingDB Entry DOI: 10.7270/Q2NG4QN2 |
More data for this
Ligand-Target Pair | |
Cannabinoid receptor 1
(Rattus norvegicus (rat)) | BDBM50295029
(5-(4-Cyclopropylphenyl)-1-(2,4-dichlorophenyl)-4-m...)Show SMILES COc1c(nn(c1-c1ccc(cc1)C1CC1)-c1ccc(Cl)cc1Cl)C(=O)NN1CCCCC1 Show InChI InChI=1S/C25H26Cl2N4O2/c1-33-24-22(25(32)29-30-13-3-2-4-14-30)28-31(21-12-11-19(26)15-20(21)27)23(24)18-9-7-17(8-10-18)16-5-6-16/h7-12,15-16H,2-6,13-14H2,1H3,(H,29,32) | PDB
Reactome pathway
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| 3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Gedeon Richter Plc
Curated by ChEMBL
| Assay Description
Displacement of [3H]SR141716A from CB1 receptor in rat cerebellum by scintillation spectrometry |
J Med Chem 52: 4329-37 (2009)
Article DOI: 10.1021/jm900179y
BindingDB Entry DOI: 10.7270/Q2NG4QN2 |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 2C
(Rattus norvegicus (Rat)) | BDBM50013050
(CHEMBL3261693)Show SMILES CN(C)CCC(Oc1ccc(NC(=O)Nc2ccc(C)c(Cl)c2)cc1)c1ccccc1 Show InChI InChI=1S/C25H28ClN3O2/c1-18-9-10-21(17-23(18)26)28-25(30)27-20-11-13-22(14-12-20)31-24(15-16-29(2)3)19-7-5-4-6-8-19/h4-14,17,24H,15-16H2,1-3H3,(H2,27,28,30) | PDB
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| 3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Gedeon Richter Plc
Curated by ChEMBL
| Assay Description
Displacement of [3H]mesulergine from 5HT2C in Sprague-Dawley rat whole brain membranes after 1 hr by liquid scintillation spectrometry |
Bioorg Med Chem Lett 26: 914-20 (2016)
Article DOI: 10.1016/j.bmcl.2015.12.071
BindingDB Entry DOI: 10.7270/Q2VX0JC7 |
More data for this
Ligand-Target Pair | |
B1 bradykinin receptor
(Homo sapiens (Human)) | BDBM50381271
(CHEMBL2018867)Show SMILES Clc1ccc(cc1Cl)S(=O)(=O)N1C(CC(=O)NCCc2ccc(cc2)C2=NCCN2)c2ccccc2-c2ccccc12 |t:27| Show InChI InChI=1S/C32H28Cl2N4O3S/c33-27-14-13-23(19-28(27)34)42(40,41)38-29-8-4-3-6-25(29)24-5-1-2-7-26(24)30(38)20-31(39)35-16-15-21-9-11-22(12-10-21)32-36-17-18-37-32/h1-14,19,30H,15-18,20H2,(H,35,39)(H,36,37) | PDB
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| 3.10 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Gedeon Richter Plc.
Curated by ChEMBL
| Assay Description
Binding affinity to human bradykinin B1 receptor |
Bioorg Med Chem Lett 22: 3095-9 (2012)
Article DOI: 10.1016/j.bmcl.2012.03.065
BindingDB Entry DOI: 10.7270/Q21Z45F0 |
More data for this
Ligand-Target Pair | |
GABA-A receptor; alpha-5/beta-3/gamma-2
(Homo sapiens (Human)) | BDBM50605904
(CHEMBL5179688)Show SMILES CC(=O)N1Cc2ccc(OCc3c(C)nnn3-c3ccc(F)cc3)nc2C1 | PDB
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| 3.20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c00414
BindingDB Entry DOI: 10.7270/Q2DV1Q01 |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 2C
(Rattus norvegicus (Rat)) | BDBM50013053
(CHEMBL3261696)Show SMILES COc1ccc(NC(=O)Nc2ccc(OC(CCN(C)C)c3ccccc3)cc2)cc1C(F)(F)F Show InChI InChI=1S/C26H28F3N3O3/c1-32(2)16-15-23(18-7-5-4-6-8-18)35-21-12-9-19(10-13-21)30-25(33)31-20-11-14-24(34-3)22(17-20)26(27,28)29/h4-14,17,23H,15-16H2,1-3H3,(H2,30,31,33) | PDB
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| 3.30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Gedeon Richter Plc
Curated by ChEMBL
| Assay Description
Displacement of [3H]mesulergine from 5-HT2C receptor in Sprague-Dawley rat choroid plexus membranes after 30 mins by liquid scintillation spectrophot... |
Bioorg Med Chem Lett 24: 2118-22 (2014)
Article DOI: 10.1016/j.bmcl.2014.03.043
BindingDB Entry DOI: 10.7270/Q2G44RV5 |
More data for this
Ligand-Target Pair | |
Metabotropic glutamate receptor 5
(Rattus norvegicus (Rat)) | BDBM50066362
(CHEMBL3401594)Show SMILES Cc1ccc(cc1C)S(=O)(=O)c1sc2ncccc2c1-c1ccc(Cl)cc1 Show InChI InChI=1S/C21H16ClNO2S2/c1-13-5-10-17(12-14(13)2)27(24,25)21-19(15-6-8-16(22)9-7-15)18-4-3-11-23-20(18)26-21/h3-12H,1-2H3 | PDB
MMDB
Reactome pathway
KEGG
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UniChem
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| Article
PubMed
| 3.30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Gedeon Richter Plc
Curated by ChEMBL
| Assay Description
Displacement of [3H]-M-MPEP from rat cerebrocortical mGluR5 receptor |
Bioorg Med Chem Lett 25: 1724-9 (2015)
Article DOI: 10.1016/j.bmcl.2015.02.073
BindingDB Entry DOI: 10.7270/Q2JS9S47 |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Rattus norvegicus (Rat)) | BDBM50382311
(CHEMBL2024676)Show SMILES CN(C)C(=O)N[C@H]1CC[C@H](CCN2CCN(CC2)c2ccc(Cl)c(Cl)c2)CC1 |r,wU:6.5,wD:9.9,(-8.97,-23.7,;-7.64,-24.48,;-7.64,-26.02,;-6.31,-23.71,;-6.3,-22.17,;-4.97,-24.48,;-3.64,-23.71,;-3.64,-22.17,;-2.31,-21.39,;-.98,-22.17,;.35,-21.4,;1.69,-22.17,;3.02,-21.41,;4.35,-22.19,;5.68,-21.43,;5.69,-19.89,;4.36,-19.11,;3.02,-19.87,;7.03,-19.13,;7.04,-17.59,;8.37,-16.83,;9.71,-17.61,;11.04,-16.85,;9.7,-19.15,;11.02,-19.93,;8.36,-19.91,;-.98,-23.71,;-2.31,-24.47,)| Show InChI InChI=1S/C21H32Cl2N4O/c1-25(2)21(28)24-17-5-3-16(4-6-17)9-10-26-11-13-27(14-12-26)18-7-8-19(22)20(23)15-18/h7-8,15-17H,3-6,9-14H2,1-2H3,(H,24,28)/t16-,17- | KEGG
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PubMed
| 3.30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Gedeon Richter Plc
Curated by ChEMBL
| Assay Description
Displacement of [3H]spiperone from rat recombinant dopamine D3 receptor expressed in Sf9 cells |
Bioorg Med Chem Lett 22: 3437-40 (2012)
Article DOI: 10.1016/j.bmcl.2012.03.104
BindingDB Entry DOI: 10.7270/Q2ZW1MZN |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 2C
(Rattus norvegicus (Rat)) | BDBM50013104
(CHEMBL3261697)Show SMILES CSc1ccc(NC(=O)Nc2ccc(OC(CCN(C)C)c3ccccc3)cc2)cc1C(F)(F)F Show InChI InChI=1S/C26H28F3N3O2S/c1-32(2)16-15-23(18-7-5-4-6-8-18)34-21-12-9-19(10-13-21)30-25(33)31-20-11-14-24(35-3)22(17-20)26(27,28)29/h4-14,17,23H,15-16H2,1-3H3,(H2,30,31,33) | PDB
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| 3.40 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Gedeon Richter Plc
Curated by ChEMBL
| Assay Description
Displacement of [3H]mesulergine from 5-HT2C receptor in Sprague-Dawley rat choroid plexus membranes after 30 mins by liquid scintillation spectrophot... |
Bioorg Med Chem Lett 24: 2118-22 (2014)
Article DOI: 10.1016/j.bmcl.2014.03.043
BindingDB Entry DOI: 10.7270/Q2G44RV5 |
More data for this
Ligand-Target Pair | |
Metabotropic glutamate receptor 5
(Rattus norvegicus (Rat)) | BDBM50323373
(1,2-dicyclohexyl-3-(pyridin-3-yl)propan-1-one O-3-...)Show SMILES Clc1cccc(NC(=O)O\N=C(\C(Cc2cccnc2)C2CCCCC2)C2CCCCC2)c1 Show InChI InChI=1S/C27H34ClN3O2/c28-23-14-7-15-24(18-23)30-27(32)33-31-26(22-12-5-2-6-13-22)25(21-10-3-1-4-11-21)17-20-9-8-16-29-19-20/h7-9,14-16,18-19,21-22,25H,1-6,10-13,17H2,(H,30,32)/b31-26+ | PDB
MMDB
Reactome pathway
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UniChem
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PubMed
| 3.40 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Gedeon Richter Plc
Curated by ChEMBL
| Assay Description
Displacement of [3H]-M-MPEP from rat mGLUR5 |
Bioorg Med Chem Lett 20: 4371-5 (2010)
Article DOI: 10.1016/j.bmcl.2010.06.075
BindingDB Entry DOI: 10.7270/Q2G1611F |
More data for this
Ligand-Target Pair | |
Metabotropic glutamate receptor 5
(Rattus norvegicus (Rat)) | BDBM50066754
(CHEMBL3403091)Show SMILES Clc1ccccc1-c1c(sc2ncccc12)S(=O)(=O)c1cccc(c1)C#N |(4.61,-2.27,;3.72,-3.12,;4.09,-4.62,;2.98,-5.69,;1.5,-5.26,;1.13,-3.76,;2.24,-2.7,;1.76,-1.24,;2.66,.02,;1.76,1.24,;.3,.77,;-1.03,1.55,;-2.38,.77,;-2.38,-.77,;-1.03,-1.55,;.3,-.77,;4.2,.04,;4.82,-1.02,;5.43,.05,;4.95,1.38,;4.17,2.7,;4.92,4.05,;6.46,4.06,;7.25,2.74,;6.49,1.4,;8.79,2.75,;10.02,2.77,)| Show InChI InChI=1S/C20H11ClN2O2S2/c21-17-9-2-1-7-15(17)18-16-8-4-10-23-19(16)26-20(18)27(24,25)14-6-3-5-13(11-14)12-22/h1-11H | PDB
MMDB
Reactome pathway
KEGG
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UniChem
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PubMed
| 3.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Gedeon Richter Plc
Curated by ChEMBL
| Assay Description
Displacement of [3H]-M-MPEP from rat cerebrocortical mGluR5 receptor |
Bioorg Med Chem Lett 25: 1724-9 (2015)
Article DOI: 10.1016/j.bmcl.2015.02.073
BindingDB Entry DOI: 10.7270/Q2JS9S47 |
More data for this
Ligand-Target Pair | |
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