Compile Data Set for Download or QSAR
Found 6799 of ki for UniProtKB: P35462
TargetD(3) dopamine receptor(Homo sapiens (Human))SHIONOGI & CO., LTD.US Patent
LigandPNGBDBM476758(US10870660, Compound III-024 | US11345716, Compoun...)
Show SMILES CN1Cc2c(cccc2C(=O)N[C@H]2CC[C@H](CCN3CCc4ccc(OCC(C)(F)F)nc4CC3)CC2)C1=O
Show InChI InChI=1S/C30H38F2N4O3/c1-30(31,32)19-39-27-11-8-21-13-16-36(17-14-26(21)34-27)15-12-20-6-9-22(10-7-20)33-28(37)23-4-3-5-24-25(23)18-35(2)29(24)38/h3-5,8,11,20,22H,6-7,9-10,12-19H2,1-2H3,(H,33,37)/t20-,22-
Affinity DataKi:  0.0120nMAssay Description:225 nL of the solutions of the non-specific ligand or the compounds of the present invention at each concentration (in case of vehicle, final concent...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetD(3) dopamine receptor(Homo sapiens (Human))SHIONOGI & CO., LTD.US Patent
LigandPNGBDBM476758(US10870660, Compound III-024 | US11345716, Compoun...)
Show SMILES CN1Cc2c(cccc2C(=O)N[C@H]2CC[C@H](CCN3CCc4ccc(OCC(C)(F)F)nc4CC3)CC2)C1=O
Show InChI InChI=1S/C30H38F2N4O3/c1-30(31,32)19-39-27-11-8-21-13-16-36(17-14-26(21)34-27)15-12-20-6-9-22(10-7-20)33-28(37)23-4-3-5-24-25(23)18-35(2)29(24)38/h3-5,8,11,20,22H,6-7,9-10,12-19H2,1-2H3,(H,33,37)/t20-,22-
Affinity DataKi:  0.0120nMAssay Description:225 nL of the solutions of the non-specific ligand or the compounds of the present invention at each concentration (in case of vehicle, final concent...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetD(3) dopamine receptor(Homo sapiens (Human))SHIONOGI & CO., LTD.US Patent
LigandPNGBDBM556452(US11345716, Compound II-057)
Show SMILES Cc1cn2c(cccc2n1)C(=O)N[C@H]1CC[C@H](CCN2CCc3nc(OCC(F)F)sc3CC2)CC1
Show InChI InChI=1S/C26H33F2N5O2S/c1-17-15-33-21(3-2-4-24(33)29-17)25(34)30-19-7-5-18(6-8-19)9-12-32-13-10-20-22(11-14-32)36-26(31-20)35-16-23(27)28/h2-4,15,18-19,23H,5-14,16H2,1H3,(H,30,34)/t18-,19-
Affinity DataKi:  0.0140nMAssay Description:225 nL of the solutions of the non-specific ligand or the compounds of the present invention at each concentration (in case of vehicle, final concent...More data for this Ligand-Target Pair
Ligand Info
TargetD(3) dopamine receptor(Homo sapiens (Human))SHIONOGI & CO., LTD.US Patent
LigandPNGBDBM476918(US10870660, Compound II-057)
Show SMILES Cn1cc2c(cccc2n1)C(=O)N[C@H]1CC[C@H](CCN2CCc3ccc(OCC(F)F)nc3CC2)CC1
Show InChI InChI=1S/C28H35F2N5O2/c1-34-17-23-22(3-2-4-25(23)33-34)28(36)31-21-8-5-19(6-9-21)11-14-35-15-12-20-7-10-27(37-18-26(29)30)32-24(20)13-16-35/h2-4,7,10,17,19,21,26H,5-6,8-9,11-16,18H2,1H3,(H,31,36)/t19-,21-
Affinity DataKi:  0.0140nMAssay Description:225 nL of the solutions of the non-specific ligand or the compounds of the present invention at each concentration (in case of vehicle, final concent...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetD(3) dopamine receptor(Homo sapiens (Human))SHIONOGI & CO., LTD.US Patent
LigandPNGBDBM50290221(CHEMBL80919 | Thiophene-2-carboxylic acid (4-{2-[4...)
Show SMILES Clc1cccc(N2CCN(CC[C@H]3CC[C@@H](CC3)NC(=O)c3cccs3)CC2)c1Cl
Show InChI InChI=1S/C23H29Cl2N3OS/c24-19-3-1-4-20(22(19)25)28-14-12-27(13-15-28)11-10-17-6-8-18(9-7-17)26-23(29)21-5-2-16-30-21/h1-5,16-18H,6-15H2,(H,26,29)/t17-,18-
Affinity DataKi:  0.0200nMAssay Description:Ability to displace radioligand [3H]N-0437 from human dopamine D2 receptor transfected chinese hamster ovary cell membranes.More data for this Ligand-Target Pair
In DepthDetails Article
TargetD(3) dopamine receptor(Homo sapiens (Human))SHIONOGI & CO., LTD.US Patent
LigandPNGBDBM50063292(CHEMBL349426 | {4-[2-(4-Phenyl-piperazin-1-yl)-eth...)
Show SMILES C(CN1CCN(CC1)c1ccccc1)[C@H]1CC[C@@H](CC1)Nc1ncnc2ccccc12
Show InChI InChI=1S/C26H33N5/c1-2-6-23(7-3-1)31-18-16-30(17-19-31)15-14-21-10-12-22(13-11-21)29-26-24-8-4-5-9-25(24)27-20-28-26/h1-9,20-22H,10-19H2,(H,27,28,29)/t21-,22-
Affinity DataKi:  0.0200nMAssay Description:Binding affinity determined by measuring displacement of [3H]-spiperone from cloned Human Dopamine receptor D3 in CHO-K1 cellsMore data for this Ligand-Target Pair
TargetD(3) dopamine receptor(Homo sapiens (Human))SHIONOGI & CO., LTD.US Patent
LigandPNGBDBM476915(US10870660, Compound II-047)
Show SMILES CN1Cc2c(cccc2C(=O)N[C@H]2CC[C@H](CCN3CCc4nc(OCC(F)(F)F)sc4CC3)CC2)C1=O
Show InChI InChI=1S/C27H33F3N4O3S/c1-33-15-21-19(3-2-4-20(21)25(33)36)24(35)31-18-7-5-17(6-8-18)9-12-34-13-10-22-23(11-14-34)38-26(32-22)37-16-27(28,29)30/h2-4,17-18H,5-16H2,1H3,(H,31,35)/t17-,18-
Affinity DataKi:  0.0220nMAssay Description:225 nL of the solutions of the non-specific ligand or the compounds of the present invention at each concentration (in case of vehicle, final concent...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetD(3) dopamine receptor(Homo sapiens (Human))SHIONOGI & CO., LTD.US Patent
LigandPNGBDBM476863(US10870660, Compound II-046 | US11345716, Compound...)
Show SMILES Cn1cc2c(cccc2n1)C(=O)N[C@H]1CC[C@H](CCN2CCc3nc(OCC(F)(F)F)sc3CC2)CC1
Show InChI InChI=1S/C26H32F3N5O2S/c1-33-15-20-19(3-2-4-21(20)32-33)24(35)30-18-7-5-17(6-8-18)9-12-34-13-10-22-23(11-14-34)37-25(31-22)36-16-26(27,28)29/h2-4,15,17-18H,5-14,16H2,1H3,(H,30,35)/t17-,18-
Affinity DataKi:  0.0220nMAssay Description:225 nL of the solutions of the non-specific ligand or the compounds of the present invention at each concentration (in case of vehicle, final concent...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetD(3) dopamine receptor(Homo sapiens (Human))SHIONOGI & CO., LTD.US Patent
LigandPNGBDBM476764(US10870660, Compound III-064 | US11345716, Compoun...)
Show SMILES CC(Oc1nc2CCN(CC[C@H]3CC[C@@H](CC3)NC(=O)c3cccc4C(=O)N(C)Cc34)CCc2s1)C(F)(F)F
Show InChI InChI=1S/C28H35F3N4O3S/c1-17(28(29,30)31)38-27-33-23-11-14-35(15-12-24(23)39-27)13-10-18-6-8-19(9-7-18)32-25(36)20-4-3-5-21-22(20)16-34(2)26(21)37/h3-5,17-19H,6-16H2,1-2H3,(H,32,36)/t17?,18-,19-
Affinity DataKi:  0.0260nMAssay Description:225 nL of the solutions of the non-specific ligand or the compounds of the present invention at each concentration (in case of vehicle, final concent...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetD(3) dopamine receptor(Homo sapiens (Human))SHIONOGI & CO., LTD.US Patent
LigandPNGBDBM476764(US10870660, Compound III-064 | US11345716, Compoun...)
Show SMILES CC(Oc1nc2CCN(CC[C@H]3CC[C@@H](CC3)NC(=O)c3cccc4C(=O)N(C)Cc34)CCc2s1)C(F)(F)F
Show InChI InChI=1S/C28H35F3N4O3S/c1-17(28(29,30)31)38-27-33-23-11-14-35(15-12-24(23)39-27)13-10-18-6-8-19(9-7-18)32-25(36)20-4-3-5-21-22(20)16-34(2)26(21)37/h3-5,17-19H,6-16H2,1-2H3,(H,32,36)/t17?,18-,19-
Affinity DataKi:  0.0260nMAssay Description:225 nL of the solutions of the non-specific ligand or the compounds of the present invention at each concentration (in case of vehicle, final concent...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetD(3) dopamine receptor(Homo sapiens (Human))SHIONOGI & CO., LTD.US Patent
LigandPNGBDBM50341508((S)-N-(4-(4-Phenylbenzoylamino)butyl)-N-propyl-5-a...)
Show SMILES CCCN(CCCCNC(=O)c1ccc(cc1)-c1ccccc1)[C@H]1CCn2nccc2C1
Show InChI InChI=1S/C27H34N4O/c1-2-18-30(25-15-20-31-26(21-25)14-17-29-31)19-7-6-16-28-27(32)24-12-10-23(11-13-24)22-8-4-3-5-9-22/h3-5,8-14,17,25H,2,6-7,15-16,18-21H2,1H3,(H,28,32)/t25-/m0/s1
Affinity DataKi:  0.0270nMAssay Description:Displacement of [3H]7-OH-DPAT from human dopamine D3 receptor expressed in CHO cells after 60 minsMore data for this Ligand-Target Pair
TargetD(3) dopamine receptor(Homo sapiens (Human))SHIONOGI & CO., LTD.US Patent
LigandPNGBDBM50207116(CHEMBL3905247 | US9550741, I-4)
Show SMILES O=C(N[C@H]1CC[C@H](CCN2CCN(CC2)c2nsc3ccccc23)CC1)c1cc2ccccc2[nH]1
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-
Affinity DataKi:  0.0290nMAssay Description:Displacement of [3H]methyl-spiperone from recombinant human D3 receptor expressed in CHO cell membranes after 60 mins by scintillation counting metho...More data for this Ligand-Target Pair
TargetD(3) dopamine receptor(Homo sapiens (Human))SHIONOGI & CO., LTD.US Patent
LigandPNGBDBM476836(US10870660, Compound III-581 | US11345716, Compoun...)
Show SMILES Cc1cc(OCC(=O)N[C@H]2CC[C@H](CCN3CCc4sc(nc4C3)N3CC(F)(F)C3)CC2)no1
Show InChI InChI=1S/C23H31F2N5O3S/c1-15-10-21(28-33-15)32-12-20(31)26-17-4-2-16(3-5-17)6-8-29-9-7-19-18(11-29)27-22(34-19)30-13-23(24,25)14-30/h10,16-17H,2-9,11-14H2,1H3,(H,26,31)/t16-,17-
Affinity DataKi:  0.0350nMAssay Description:225 nL of the solutions of the non-specific ligand or the compounds of the present invention at each concentration (in case of vehicle, final concent...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetD(3) dopamine receptor(Homo sapiens (Human))SHIONOGI & CO., LTD.US Patent
LigandPNGBDBM476836(US10870660, Compound III-581 | US11345716, Compoun...)
Show SMILES Cc1cc(OCC(=O)N[C@H]2CC[C@H](CCN3CCc4sc(nc4C3)N3CC(F)(F)C3)CC2)no1
Show InChI InChI=1S/C23H31F2N5O3S/c1-15-10-21(28-33-15)32-12-20(31)26-17-4-2-16(3-5-17)6-8-29-9-7-19-18(11-29)27-22(34-19)30-13-23(24,25)14-30/h10,16-17H,2-9,11-14H2,1H3,(H,26,31)/t16-,17-
Affinity DataKi:  0.0350nMAssay Description:225 nL of the solutions of the non-specific ligand or the compounds of the present invention at each concentration (in case of vehicle, final concent...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetD(3) dopamine receptor(Homo sapiens (Human))SHIONOGI & CO., LTD.US Patent
LigandPNGBDBM50008735((+)-3-(tert-butyl)-(3S,4aS,13bS)-2,3,4,4a,8,9,13b,...)
Show SMILES CC(C)(C)[C@]1(O)CCN2C[C@H]3c4ccccc4CCc4cccc([C@@H]2C1)c34
Show InChI InChI=1S/C25H31NO/c1-24(2,3)25(27)13-14-26-16-21-19-9-5-4-7-17(19)11-12-18-8-6-10-20(23(18)21)22(26)15-25/h4-10,21-22,27H,11-16H2,1-3H3/t21-,22-,25-/m0/s1
Affinity DataKi:  0.0400nMAssay Description:Displacement of [3H]methylspiperone from human dopamine D3 receptor expressed in CHO cellsMore data for this Ligand-Target Pair
TargetD(3) dopamine receptor(Homo sapiens (Human))SHIONOGI & CO., LTD.US Patent
LigandPNGBDBM50008735((+)-3-(tert-butyl)-(3S,4aS,13bS)-2,3,4,4a,8,9,13b,...)
Show SMILES CC(C)(C)[C@]1(O)CCN2C[C@H]3c4ccccc4CCc4cccc([C@@H]2C1)c34
Show InChI InChI=1S/C25H31NO/c1-24(2,3)25(27)13-14-26-16-21-19-9-5-4-7-17(19)11-12-18-8-6-10-20(23(18)21)22(26)15-25/h4-10,21-22,27H,11-16H2,1-3H3/t21-,22-,25-/m0/s1
Affinity DataKi:  0.0400nMAssay Description:Displacement of [3H]methylspiperone from human recombinant D3 receptor expressed in CHO cellsMore data for this Ligand-Target Pair
TargetD(3) dopamine receptor(Homo sapiens (Human))SHIONOGI & CO., LTD.US Patent
LigandPNGBDBM50207162(CHEMBL3918755 | US9550741, IV-1)
Show SMILES O=C(N[C@H]1CC[C@H](CCN2CCN(CC2)c2nsc3ccccc23)CC1)Nc1ccccc1
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-
Affinity DataKi:  0.0430nMAssay Description:Displacement of [3H]methyl-spiperone from recombinant human D3 receptor expressed in CHO cell membranes after 60 mins by scintillation counting metho...More data for this Ligand-Target Pair
TargetD(3) dopamine receptor(Homo sapiens (Human))SHIONOGI & CO., LTD.US Patent
LigandPNGBDBM50207143(CHEMBL3966842 | US9550741, II-1)
Show SMILES O=S(=O)(N[C@H]1CC[C@H](CCN2CCN(CC2)c2nsc3ccccc23)CC1)c1cccs1
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-
Affinity DataKi:  0.0430nMAssay Description:Displacement of [3H]methyl-spiperone from recombinant human D3 receptor expressed in CHO cell membranes after 60 mins by scintillation counting metho...More data for this Ligand-Target Pair
TargetD(3) dopamine receptor(Homo sapiens (Human))SHIONOGI & CO., LTD.US Patent
LigandPNGBDBM50207155(CHEMBL3895540)
Show SMILES CN([C@H]1CC[C@H](CCN2CCN(CC2)c2nsc3ccccc23)CC1)S(=O)(=O)c1cccs1
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-
Affinity DataKi:  0.0460nMAssay Description:Displacement of [3H]methyl-spiperone from recombinant human D3 receptor expressed in CHO cell membranes after 60 mins by scintillation counting metho...More data for this Ligand-Target Pair
TargetD(3) dopamine receptor(Homo sapiens (Human))SHIONOGI & CO., LTD.US Patent
LigandPNGBDBM50207141(CHEMBL3920252)
Show SMILES O=C(N[C@H]1CC[C@H](CCN2CCN(CC2)c2nsc3ccccc23)CC1)c1ccccc1
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-
Affinity DataKi:  0.0470nMAssay Description:Displacement of [3H]methyl-spiperone from recombinant human D3 receptor expressed in CHO cell membranes after 60 mins by scintillation counting metho...More data for this Ligand-Target Pair
TargetD(3) dopamine receptor(Homo sapiens (Human))SHIONOGI & CO., LTD.US Patent
LigandPNGBDBM476923(US10870660, Compound II-081 | US11345716, Compound...)
Show SMILES CCn1c(cccc1=O)C(=O)N[C@H]1CC[C@H](CCN2CCc3ccc(OCC(F)(F)F)nc3CC2)CC1
Show InChI InChI=1S/C27H35F3N4O3/c1-2-34-23(4-3-5-25(34)35)26(36)31-21-9-6-19(7-10-21)12-15-33-16-13-20-8-11-24(32-22(20)14-17-33)37-18-27(28,29)30/h3-5,8,11,19,21H,2,6-7,9-10,12-18H2,1H3,(H,31,36)/t19-,21-
Affinity DataKi:  0.0480nMAssay Description:225 nL of the solutions of the non-specific ligand or the compounds of the present invention at each concentration (in case of vehicle, final concent...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetD(3) dopamine receptor(Homo sapiens (Human))SHIONOGI & CO., LTD.US Patent
LigandPNGBDBM476923(US10870660, Compound II-081 | US11345716, Compound...)
Show SMILES CCn1c(cccc1=O)C(=O)N[C@H]1CC[C@H](CCN2CCc3ccc(OCC(F)(F)F)nc3CC2)CC1
Show InChI InChI=1S/C27H35F3N4O3/c1-2-34-23(4-3-5-25(34)35)26(36)31-21-9-6-19(7-10-21)12-15-33-16-13-20-8-11-24(32-22(20)14-17-33)37-18-27(28,29)30/h3-5,8,11,19,21H,2,6-7,9-10,12-18H2,1H3,(H,31,36)/t19-,21-
Affinity DataKi:  0.0480nMAssay Description:225 nL of the solutions of the non-specific ligand or the compounds of the present invention at each concentration (in case of vehicle, final concent...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetD(3) dopamine receptor(Homo sapiens (Human))SHIONOGI & CO., LTD.US Patent
LigandPNGBDBM476834(US10870660, Compound III-578 | US11345716, Compoun...)
Show SMILES COc1cc(CC(=O)N[C@H]2CC[C@H](CCN3CCc4sc(nc4C3)N3CC(F)(F)C3)CC2)on1
Show InChI InChI=1S/C23H31F2N5O3S/c1-32-21-11-17(33-28-21)10-20(31)26-16-4-2-15(3-5-16)6-8-29-9-7-19-18(12-29)27-22(34-19)30-13-23(24,25)14-30/h11,15-16H,2-10,12-14H2,1H3,(H,26,31)/t15-,16-
Affinity DataKi:  0.0500nMAssay Description:225 nL of the solutions of the non-specific ligand or the compounds of the present invention at each concentration (in case of vehicle, final concent...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetD(3) dopamine receptor(Homo sapiens (Human))SHIONOGI & CO., LTD.US Patent
LigandPNGBDBM476834(US10870660, Compound III-578 | US11345716, Compoun...)
Show SMILES COc1cc(CC(=O)N[C@H]2CC[C@H](CCN3CCc4sc(nc4C3)N3CC(F)(F)C3)CC2)on1
Show InChI InChI=1S/C23H31F2N5O3S/c1-32-21-11-17(33-28-21)10-20(31)26-16-4-2-15(3-5-16)6-8-29-9-7-19-18(12-29)27-22(34-19)30-13-23(24,25)14-30/h11,15-16H,2-10,12-14H2,1H3,(H,26,31)/t15-,16-
Affinity DataKi:  0.0500nMAssay Description:225 nL of the solutions of the non-specific ligand or the compounds of the present invention at each concentration (in case of vehicle, final concent...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetD(3) dopamine receptor(Homo sapiens (Human))SHIONOGI & CO., LTD.US Patent
LigandPNGBDBM50207148(CHEMBL3932186)
Show SMILES Clc1ccc2c(nsc2c1)N1CCN(C[C@H]2CC[C@H](CNC(=O)c3ccco3)CC2)CC1
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-
Affinity DataKi:  0.0510nMAssay Description:Displacement of [3H]methyl-spiperone from recombinant human D3 receptor expressed in CHO cell membranes after 60 mins by scintillation counting metho...More data for this Ligand-Target Pair
TargetD(3) dopamine receptor(Homo sapiens (Human))SHIONOGI & CO., LTD.US Patent
LigandPNGBDBM476858(US10870660, Compound III-706 | US11345716, Compoun...)
Show SMILES Cc1nc(\C=C\C(=O)N[C@H]2CC[C@H](CCN3CCc4sc(nc4C3)N3CC(F)(F)C3)CC2)cs1
Show InChI InChI=1S/C24H31F2N5OS2/c1-16-27-19(13-33-16)6-7-22(32)28-18-4-2-17(3-5-18)8-10-30-11-9-21-20(12-30)29-23(34-21)31-14-24(25,26)15-31/h6-7,13,17-18H,2-5,8-12,14-15H2,1H3,(H,28,32)/b7-6+/t17-,18-
Affinity DataKi:  0.0510nMAssay Description:225 nL of the solutions of the non-specific ligand or the compounds of the present invention at each concentration (in case of vehicle, final concent...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetD(3) dopamine receptor(Homo sapiens (Human))SHIONOGI & CO., LTD.US Patent
LigandPNGBDBM476858(US10870660, Compound III-706 | US11345716, Compoun...)
Show SMILES Cc1nc(\C=C\C(=O)N[C@H]2CC[C@H](CCN3CCc4sc(nc4C3)N3CC(F)(F)C3)CC2)cs1
Show InChI InChI=1S/C24H31F2N5OS2/c1-16-27-19(13-33-16)6-7-22(32)28-18-4-2-17(3-5-18)8-10-30-11-9-21-20(12-30)29-23(34-21)31-14-24(25,26)15-31/h6-7,13,17-18H,2-5,8-12,14-15H2,1H3,(H,28,32)/b7-6+/t17-,18-
Affinity DataKi:  0.0510nMAssay Description:225 nL of the solutions of the non-specific ligand or the compounds of the present invention at each concentration (in case of vehicle, final concent...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetD(3) dopamine receptor(Homo sapiens (Human))SHIONOGI & CO., LTD.US Patent
LigandPNGBDBM476924(US10870660, Compound II-084 | US11345716, Compound...)
Show SMILES CN(CC(F)(F)F)c1nc2CCN(CC[C@H]3CC[C@@H](CC3)NC(=O)Cc3cnc(C)s3)CCc2s1
Show InChI InChI=1S/C24H34F3N5OS2/c1-16-28-14-19(34-16)13-22(33)29-18-5-3-17(4-6-18)7-10-32-11-8-20-21(9-12-32)35-23(30-20)31(2)15-24(25,26)27/h14,17-18H,3-13,15H2,1-2H3,(H,29,33)/t17-,18-
Affinity DataKi:  0.0520nMAssay Description:225 nL of the solutions of the non-specific ligand or the compounds of the present invention at each concentration (in case of vehicle, final concent...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetD(3) dopamine receptor(Homo sapiens (Human))SHIONOGI & CO., LTD.US Patent
LigandPNGBDBM50207154(CHEMBL3902496)
Show SMILES CCC(=O)N[C@H]1CC[C@H](CCN2CCN(CC2)c2nsc3ccccc23)CC1
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-
Affinity DataKi:  0.0520nMAssay Description:Displacement of [3H]methyl-spiperone from recombinant human D3 receptor expressed in CHO cell membranes after 60 mins by scintillation counting metho...More data for this Ligand-Target Pair
TargetD(3) dopamine receptor(Homo sapiens (Human))SHIONOGI & CO., LTD.US Patent
LigandPNGBDBM476924(US10870660, Compound II-084 | US11345716, Compound...)
Show SMILES CN(CC(F)(F)F)c1nc2CCN(CC[C@H]3CC[C@@H](CC3)NC(=O)Cc3cnc(C)s3)CCc2s1
Show InChI InChI=1S/C24H34F3N5OS2/c1-16-28-14-19(34-16)13-22(33)29-18-5-3-17(4-6-18)7-10-32-11-8-20-21(9-12-32)35-23(30-20)31(2)15-24(25,26)27/h14,17-18H,3-13,15H2,1-2H3,(H,29,33)/t17-,18-
Affinity DataKi:  0.0520nMAssay Description:225 nL of the solutions of the non-specific ligand or the compounds of the present invention at each concentration (in case of vehicle, final concent...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetD(3) dopamine receptor(Homo sapiens (Human))SHIONOGI & CO., LTD.US Patent
LigandPNGBDBM50207113(CHEMBL3896937 | US9550741, IV-3)
Show SMILES O=C(N[C@H]1CC[C@H](CCN2CCN(CC2)c2nsc3ccccc23)CC1)Nc1cccnc1
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-
Affinity DataKi:  0.0550nMAssay Description:Displacement of [3H]methyl-spiperone from recombinant human D3 receptor expressed in CHO cell membranes after 60 mins by scintillation counting metho...More data for this Ligand-Target Pair
TargetD(3) dopamine receptor(Homo sapiens (Human))SHIONOGI & CO., LTD.US Patent
LigandPNGBDBM50207094(CHEMBL3976282 | US9550741, I-2)
Show SMILES O=C(N[C@H]1CC[C@H](CCN2CCN(CC2)c2nsc3ccccc23)CC1)c1cccs1
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-
Affinity DataKi:  0.0560nMAssay Description:Displacement of [3H]methyl-spiperone from recombinant human D3 receptor expressed in CHO cell membranes after 60 mins by scintillation counting metho...More data for this Ligand-Target Pair
TargetD(3) dopamine receptor(Homo sapiens (Human))SHIONOGI & CO., LTD.US Patent
LigandPNGBDBM476773(US10870660, Compound III-138 | US11345716, Compoun...)
Show SMILES Cn1cc(\C=C\C(=O)N[C@H]2CC[C@H](CCN3CCc4nc(OCC(F)(F)F)sc4CC3)CC2)cn1
Show InChI InChI=1S/C24H32F3N5O2S/c1-31-15-18(14-28-31)4-7-22(33)29-19-5-2-17(3-6-19)8-11-32-12-9-20-21(10-13-32)35-23(30-20)34-16-24(25,26)27/h4,7,14-15,17,19H,2-3,5-6,8-13,16H2,1H3,(H,29,33)/b7-4+/t17-,19-
Affinity DataKi:  0.0570nMAssay Description:225 nL of the solutions of the non-specific ligand or the compounds of the present invention at each concentration (in case of vehicle, final concent...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetD(3) dopamine receptor(Homo sapiens (Human))SHIONOGI & CO., LTD.US Patent
LigandPNGBDBM476773(US10870660, Compound III-138 | US11345716, Compoun...)
Show SMILES Cn1cc(\C=C\C(=O)N[C@H]2CC[C@H](CCN3CCc4nc(OCC(F)(F)F)sc4CC3)CC2)cn1
Show InChI InChI=1S/C24H32F3N5O2S/c1-31-15-18(14-28-31)4-7-22(33)29-19-5-2-17(3-6-19)8-11-32-12-9-20-21(10-13-32)35-23(30-20)34-16-24(25,26)27/h4,7,14-15,17,19H,2-3,5-6,8-13,16H2,1H3,(H,29,33)/b7-4+/t17-,19-
Affinity DataKi:  0.0570nMAssay Description:225 nL of the solutions of the non-specific ligand or the compounds of the present invention at each concentration (in case of vehicle, final concent...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetD(3) dopamine receptor(Homo sapiens (Human))SHIONOGI & CO., LTD.US Patent
LigandPNGBDBM50207150(CHEMBL3933256)
Show SMILES O=S(=O)(N[C@H]1CC[C@H](CCN2CCN(CC2)c2nsc3ccccc23)CC1)c1cccnc1
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-
Affinity DataKi:  0.0580nMAssay Description:Displacement of [3H]methyl-spiperone from recombinant human D3 receptor expressed in CHO cell membranes after 60 mins by scintillation counting metho...More data for this Ligand-Target Pair
TargetD(3) dopamine receptor(Homo sapiens (Human))SHIONOGI & CO., LTD.US Patent
LigandPNGBDBM476914(US10870660, Compound II-041)
Show SMILES COc1cc(\C=C\C(=O)N[C@H]2CC[C@H](CCN3CCc4ccc(OCC(F)F)nc4CC3)CC2)on1
Show InChI InChI=1S/C26H34F2N4O4/c1-34-26-16-21(36-31-26)7-8-24(33)29-20-5-2-18(3-6-20)10-13-32-14-11-19-4-9-25(35-17-23(27)28)30-22(19)12-15-32/h4,7-9,16,18,20,23H,2-3,5-6,10-15,17H2,1H3,(H,29,33)/b8-7+/t18-,20-
Affinity DataKi:  0.0580nMAssay Description:225 nL of the solutions of the non-specific ligand or the compounds of the present invention at each concentration (in case of vehicle, final concent...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetD(3) dopamine receptor(Homo sapiens (Human))SHIONOGI & CO., LTD.US Patent
LigandPNGBDBM50207158(CHEMBL3982486 | US9550741, III-2)
Show SMILES CCOC(=O)N[C@H]1CC[C@H](CCN2CCN(CC2)c2nsc3ccccc23)CC1
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-
Affinity DataKi:  0.0580nMAssay Description:Displacement of [3H]methyl-spiperone from recombinant human D3 receptor expressed in CHO cell membranes after 60 mins by scintillation counting metho...More data for this Ligand-Target Pair
TargetD(3) dopamine receptor(Homo sapiens (Human))SHIONOGI & CO., LTD.US Patent
LigandPNGBDBM556448(US11345716, Compound II-041)
Show SMILES COc1cc(CCC(=O)N[C@H]2CC[C@H](CCN3CCc4nc(OCC(F)F)sc4CC3)CC2)on1
Show InChI InChI=1S/C24H34F2N4O4S/c1-32-23-14-18(34-29-23)6-7-22(31)27-17-4-2-16(3-5-17)8-11-30-12-9-19-20(10-13-30)35-24(28-19)33-15-21(25)26/h14,16-17,21H,2-13,15H2,1H3,(H,27,31)/t16-,17-
Affinity DataKi:  0.0580nMAssay Description:225 nL of the solutions of the non-specific ligand or the compounds of the present invention at each concentration (in case of vehicle, final concent...More data for this Ligand-Target Pair
Ligand Info
TargetD(3) dopamine receptor(Homo sapiens (Human))SHIONOGI & CO., LTD.US Patent
LigandPNGBDBM476925(US10870660, Compound II-087)
Show SMILES Cn1cc2c(cccc2n1)C(=O)N[C@H]1CC[C@H](CCN2CCc3ccc(OCC(F)(F)F)nc3CC2)OC1
Show InChI InChI=1S/C27H32F3N5O3/c1-34-15-22-21(3-2-4-24(22)33-34)26(36)31-19-6-7-20(37-16-19)10-13-35-12-9-18-5-8-25(32-23(18)11-14-35)38-17-27(28,29)30/h2-5,8,15,19-20H,6-7,9-14,16-17H2,1H3,(H,31,36)/t19-,20+/m0/s1
Affinity DataKi:  0.0590nMAssay Description:225 nL of the solutions of the non-specific ligand or the compounds of the present invention at each concentration (in case of vehicle, final concent...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetD(3) dopamine receptor(Homo sapiens (Human))SHIONOGI & CO., LTD.US Patent
LigandPNGBDBM476863(US10870660, Compound II-046 | US11345716, Compound...)
Show SMILES Cn1cc2c(cccc2n1)C(=O)N[C@H]1CC[C@H](CCN2CCc3nc(OCC(F)(F)F)sc3CC2)CC1
Show InChI InChI=1S/C26H32F3N5O2S/c1-33-15-20-19(3-2-4-21(20)32-33)24(35)30-18-7-5-17(6-8-18)9-12-34-13-10-22-23(11-14-34)37-25(31-22)36-16-26(27,28)29/h2-4,15,17-18H,5-14,16H2,1H3,(H,30,35)/t17-,18-
Affinity DataKi:  0.0590nMAssay Description:225 nL of the solutions of the non-specific ligand or the compounds of the present invention at each concentration (in case of vehicle, final concent...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetD(3) dopamine receptor(Homo sapiens (Human))SHIONOGI & CO., LTD.US Patent
LigandPNGBDBM50207115(CHEMBL3948056)
Show SMILES Cc1ccc(cc1)S(=O)(=O)N[C@H]1CC[C@H](CCN2CCN(CC2)c2nsc3ccccc23)CC1
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-
Affinity DataKi:  0.0620nMAssay Description:Displacement of [3H]methyl-spiperone from recombinant human D3 receptor expressed in CHO cell membranes after 60 mins by scintillation counting metho...More data for this Ligand-Target Pair
TargetD(3) dopamine receptor(Homo sapiens (Human))SHIONOGI & CO., LTD.US Patent
LigandPNGBDBM476759(US10870660, Compound III-027 | US11345716, Compoun...)
Show SMILES Cn1cc2c(cccc2n1)C(=O)N[C@H]1CC[C@H](CCN2CCc3ccc(OCC(C)(F)F)nc3CC2)CC1
Show InChI InChI=1S/C29H37F2N5O2/c1-29(30,31)19-38-27-11-8-21-13-16-36(17-14-25(21)33-27)15-12-20-6-9-22(10-7-20)32-28(37)23-4-3-5-26-24(23)18-35(2)34-26/h3-5,8,11,18,20,22H,6-7,9-10,12-17,19H2,1-2H3,(H,32,37)/t20-,22-
Affinity DataKi:  0.0640nMAssay Description:225 nL of the solutions of the non-specific ligand or the compounds of the present invention at each concentration (in case of vehicle, final concent...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetD(3) dopamine receptor(Homo sapiens (Human))SHIONOGI & CO., LTD.US Patent
LigandPNGBDBM476759(US10870660, Compound III-027 | US11345716, Compoun...)
Show SMILES Cn1cc2c(cccc2n1)C(=O)N[C@H]1CC[C@H](CCN2CCc3ccc(OCC(C)(F)F)nc3CC2)CC1
Show InChI InChI=1S/C29H37F2N5O2/c1-29(30,31)19-38-27-11-8-21-13-16-36(17-14-25(21)33-27)15-12-20-6-9-22(10-7-20)32-28(37)23-4-3-5-26-24(23)18-35(2)34-26/h3-5,8,11,18,20,22H,6-7,9-10,12-17,19H2,1-2H3,(H,32,37)/t20-,22-
Affinity DataKi:  0.0640nMAssay Description:225 nL of the solutions of the non-specific ligand or the compounds of the present invention at each concentration (in case of vehicle, final concent...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetD(3) dopamine receptor(Homo sapiens (Human))SHIONOGI & CO., LTD.US Patent
LigandPNGBDBM476866(US10870660, Compound II-053 | US11345716, Compound...)
Show SMILES Cc1ncc(CC(=O)N[C@H]2CC[C@H](CCN3CCc4nc(OCC(F)(F)F)sc4CC3)CC2)s1
Show InChI InChI=1S/C23H31F3N4O2S2/c1-15-27-13-18(33-15)12-21(31)28-17-4-2-16(3-5-17)6-9-30-10-7-19-20(8-11-30)34-22(29-19)32-14-23(24,25)26/h13,16-17H,2-12,14H2,1H3,(H,28,31)/t16-,17-
Affinity DataKi:  0.0670nMAssay Description:225 nL of the solutions of the non-specific ligand or the compounds of the present invention at each concentration (in case of vehicle, final concent...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetD(3) dopamine receptor(Homo sapiens (Human))SHIONOGI & CO., LTD.US Patent
LigandPNGBDBM476866(US10870660, Compound II-053 | US11345716, Compound...)
Show SMILES Cc1ncc(CC(=O)N[C@H]2CC[C@H](CCN3CCc4nc(OCC(F)(F)F)sc4CC3)CC2)s1
Show InChI InChI=1S/C23H31F3N4O2S2/c1-15-27-13-18(33-15)12-21(31)28-17-4-2-16(3-5-17)6-9-30-10-7-19-20(8-11-30)34-22(29-19)32-14-23(24,25)26/h13,16-17H,2-12,14H2,1H3,(H,28,31)/t16-,17-
Affinity DataKi:  0.0670nMAssay Description:225 nL of the solutions of the non-specific ligand or the compounds of the present invention at each concentration (in case of vehicle, final concent...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetD(3) dopamine receptor(Homo sapiens (Human))SHIONOGI & CO., LTD.US Patent
LigandPNGBDBM50192240(CHEMBL3941818 | US10239870, Example 278)
Show SMILES Cn1c(SCCCN2CC[C@]3(C[C@@H]3c3ccc(cc3)C(F)(F)F)C2)nnc1-c1ccc(cc1)-c1ncco1
Show InChI InChI=1S/C28H28F3N5OS/c1-35-24(20-3-5-21(6-4-20)25-32-12-15-37-25)33-34-26(35)38-16-2-13-36-14-11-27(18-36)17-23(27)19-7-9-22(10-8-19)28(29,30)31/h3-10,12,15,23H,2,11,13-14,16-18H2,1H3/t23-,27+/m1/s1
Affinity DataKi:  0.0676nMAssay Description:Displacement of [3H]-spiperone from human dopamine D3 receptor expressed in CHO-K1 cell membranes after 90 mins by liquid scintillation countingMore data for this Ligand-Target Pair
TargetD(3) dopamine receptor(Homo sapiens (Human))SHIONOGI & CO., LTD.US Patent
LigandPNGBDBM50192240(CHEMBL3941818 | US10239870, Example 278)
Show SMILES Cn1c(SCCCN2CC[C@]3(C[C@@H]3c3ccc(cc3)C(F)(F)F)C2)nnc1-c1ccc(cc1)-c1ncco1
Show InChI InChI=1S/C28H28F3N5OS/c1-35-24(20-3-5-21(6-4-20)25-32-12-15-37-25)33-34-26(35)38-16-2-13-36-14-11-27(18-36)17-23(27)19-7-9-22(10-8-19)28(29,30)31/h3-10,12,15,23H,2,11,13-14,16-18H2,1H3/t23-,27+/m1/s1
Affinity DataKi:  0.0700nMAssay Description:Antagonist activity at human dopamine D3 receptor expressed in CHO cell membranes after 90 mins in presence of quinelorane by [35S]-GTPgammaS binding...More data for this Ligand-Target Pair
TargetD(3) dopamine receptor(Homo sapiens (Human))SHIONOGI & CO., LTD.US Patent
LigandPNGBDBM476922(US10870660, Compound II-078 | US11345716, Compound...)
Show SMILES Cc1cc(OCC(=O)N[C@H]2CC[C@H](CCN3CCc4ccc(OCC(F)(F)F)nc4CC3)CC2)no1
Show InChI InChI=1S/C25H33F3N4O4/c1-17-14-24(31-36-17)34-15-22(33)29-20-5-2-18(3-6-20)8-11-32-12-9-19-4-7-23(30-21(19)10-13-32)35-16-25(26,27)28/h4,7,14,18,20H,2-3,5-6,8-13,15-16H2,1H3,(H,29,33)/t18-,20-
Affinity DataKi:  0.0750nMAssay Description:225 nL of the solutions of the non-specific ligand or the compounds of the present invention at each concentration (in case of vehicle, final concent...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetD(3) dopamine receptor(Homo sapiens (Human))SHIONOGI & CO., LTD.US Patent
LigandPNGBDBM476922(US10870660, Compound II-078 | US11345716, Compound...)
Show SMILES Cc1cc(OCC(=O)N[C@H]2CC[C@H](CCN3CCc4ccc(OCC(F)(F)F)nc4CC3)CC2)no1
Show InChI InChI=1S/C25H33F3N4O4/c1-17-14-24(31-36-17)34-15-22(33)29-20-5-2-18(3-6-20)8-11-32-12-9-19-4-7-23(30-21(19)10-13-32)35-16-25(26,27)28/h4,7,14,18,20H,2-3,5-6,8-13,15-16H2,1H3,(H,29,33)/t18-,20-
Affinity DataKi:  0.0750nMAssay Description:225 nL of the solutions of the non-specific ligand or the compounds of the present invention at each concentration (in case of vehicle, final concent...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetD(3) dopamine receptor(Homo sapiens (Human))SHIONOGI & CO., LTD.US Patent
LigandPNGBDBM50341508((S)-N-(4-(4-Phenylbenzoylamino)butyl)-N-propyl-5-a...)
Show SMILES CCCN(CCCCNC(=O)c1ccc(cc1)-c1ccccc1)[C@H]1CCn2nccc2C1
Show InChI InChI=1S/C27H34N4O/c1-2-18-30(25-15-20-31-26(21-25)14-17-29-31)19-7-6-16-28-27(32)24-12-10-23(11-13-24)22-8-4-3-5-9-22/h3-5,8-14,17,25H,2,6-7,15-16,18-21H2,1H3,(H,28,32)/t25-/m0/s1
Affinity DataKi:  0.0760nMAssay Description:Displacement of [3H]spiperone from wild type human dopamine D3 receptor expressed in HEK293 cells after 60 minsMore data for this Ligand-Target Pair
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