Found 717 hits with Last Name = 'masuda' 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 |
|---|
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM476758
(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 |r,wU:15.16,wD:12.12,(12.04,-1.54,;11.27,-.21,;9.74,-.05,;9.42,1.46,;10.75,2.23,;10.75,3.77,;9.42,4.54,;8.09,3.77,;8.09,2.23,;6.75,1.46,;6.75,-.08,;5.42,2.23,;4.08,1.46,;2.75,2.23,;1.42,1.46,;1.42,-.08,;.08,-.85,;-1.25,-.08,;-2.58,-.85,;-2.47,-2.39,;-3.6,-3.43,;-5.12,-3.21,;-5.89,-4.54,;-7.43,-4.54,;-8.2,-3.21,;-9.74,-3.21,;-10.51,-1.87,;-12.05,-1.87,;-12.82,-.54,;-12.05,-3.41,;-13.38,-2.64,;-7.43,-1.87,;-5.89,-1.87,;-5.33,-.44,;-3.86,.02,;2.75,-.85,;4.08,-.08,;11.9,1.2,;13.38,1.6,)| 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- | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet 
| PC cid
PC sid
UniChem
| US Patent
| 0.0120 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
SHIONOGI & CO., LTD.
US Patent
| Assay 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... |
US Patent US10870660 (2020)
BindingDB Entry DOI: 10.7270/Q2M61PBD |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM476918
(US10870660, Compound II-057)Show SMILES Cn1cc2c(cccc2n1)C(=O)N[C@H]1CC[C@H](CCN2CCc3ccc(OCC(F)F)nc3CC2)CC1 |r,wU:16.18,wD:13.14,(12.43,-1.54,;11.66,-.21,;10.13,-.05,;9.81,1.46,;8.48,2.23,;8.48,3.77,;9.81,4.54,;11.14,3.77,;11.14,2.23,;12.29,1.2,;7.14,1.46,;7.14,-.08,;5.81,2.23,;4.47,1.46,;3.14,2.23,;1.81,1.46,;1.81,-.08,;.47,-.85,;-.86,-.08,;-2.19,-.85,;-2.08,-2.39,;-3.21,-3.43,;-4.73,-3.21,;-5.5,-4.54,;-7.04,-4.54,;-7.81,-3.21,;-9.35,-3.21,;-10.12,-1.87,;-11.66,-1.87,;-12.43,-.54,;-12.43,-3.21,;-7.04,-1.87,;-5.5,-1.87,;-4.94,-.44,;-3.47,.02,;3.14,-.85,;4.47,-.08,)| 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- | PDB
UniProtKB/SwissProt
antibodypedia
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| PC cid
PC sid
UniChem
| US Patent
| 0.0140 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
SHIONOGI & CO., LTD.
US Patent
| Assay 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... |
US Patent US10870660 (2020)
BindingDB Entry DOI: 10.7270/Q2M61PBD |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM476915
(US10870660, Compound II-047)Show SMILES CN1Cc2c(cccc2C(=O)N[C@H]2CC[C@H](CCN3CCc4nc(OCC(F)(F)F)sc4CC3)CC2)C1=O |r,wU:15.16,wD:12.12,(11.97,-.99,;11.2,.35,;9.67,.51,;9.35,2.02,;10.68,2.79,;10.68,4.33,;9.35,5.1,;8.02,4.33,;8.02,2.79,;6.68,2.02,;6.68,.48,;5.35,2.79,;4.02,2.02,;2.68,2.79,;1.35,2.02,;1.35,.48,;.01,-.29,;-1.32,.48,;-2.65,-.29,;-3.86,.67,;-5.36,.32,;-6.03,-1.06,;-7.55,-1.27,;-7.83,-2.79,;-9.16,-3.56,;-10.49,-2.79,;-11.83,-3.56,;-11.83,-5.1,;-13.16,-4.33,;-13.16,-2.79,;-6.47,-3.52,;-5.36,-2.45,;-3.86,-2.79,;-2.65,-1.83,;2.68,-.29,;4.02,.48,;11.83,1.76,;13.16,2.53,)| 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- | PDB
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antibodypedia
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| PC cid
PC sid
UniChem
| US Patent
| 0.0220 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
SHIONOGI & CO., LTD.
US Patent
| Assay 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... |
US Patent US10870660 (2020)
BindingDB Entry DOI: 10.7270/Q2M61PBD |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM476764
(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 |r,wU:11.10,wD:14.17,(-10.47,-1.44,;-10.47,-2.98,;-9.14,-3.75,;-7.8,-2.98,;-7.64,-1.44,;-6.14,-1.12,;-5.57,.31,;-4.1,.76,;-2.83,-.1,;-1.5,.67,;-.16,-.1,;1.17,.67,;1.17,2.21,;2.5,2.98,;3.84,2.21,;3.84,.67,;2.5,-.1,;5.17,2.98,;6.51,2.21,;6.51,.67,;7.84,2.98,;7.84,4.52,;9.17,5.29,;10.51,4.52,;10.51,2.98,;11.65,1.95,;13.14,2.34,;11.02,.54,;11.79,-.8,;9.49,.7,;9.17,2.21,;-2.71,-1.64,;-3.84,-2.69,;-5.37,-2.46,;-6.4,-3.6,;-11.8,-3.75,;-13.14,-2.98,;-11.8,-5.29,;-13.14,-4.52,)| 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- | PDB
UniProtKB/SwissProt
antibodypedia
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AffyNet
| PC cid
PC sid
UniChem
| US Patent
| 0.0260 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
SHIONOGI & CO., LTD.
US Patent
| Assay 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... |
US Patent US10870660 (2020)
BindingDB Entry DOI: 10.7270/Q2M61PBD |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM476836
(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 |r,wU:12.12,wD:9.8,(13.67,2.46,;12.13,2.46,;11.22,1.21,;9.76,1.69,;8.42,.92,;7.09,1.69,;5.76,.92,;5.76,-.62,;4.42,1.69,;3.09,.92,;1.76,1.69,;.42,.92,;.42,-.62,;-.91,-1.39,;-2.25,-.62,;-3.58,-1.39,;-3.58,-2.93,;-4.91,-3.7,;-6.25,-2.93,;-7.71,-3.41,;-8.62,-2.16,;-7.71,-.92,;-6.25,-1.39,;-4.91,-.62,;-10.16,-2.16,;-11.24,-1.07,;-12.33,-2.16,;-13.67,-1.39,;-13.67,-2.93,;-11.24,-3.25,;1.76,-1.39,;3.09,-.62,;9.76,3.23,;11.22,3.7,)| 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- | PDB
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| PC cid
PC sid
UniChem
| US Patent
| 0.0350 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
SHIONOGI & CO., LTD.
US Patent
| Assay 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... |
US Patent US10870660 (2020)
BindingDB Entry DOI: 10.7270/Q2M61PBD |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM476923
(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 |r,wU:15.16,wD:12.12,(11.5,-.85,;10.17,-.08,;10.17,1.46,;8.84,2.23,;8.84,3.77,;10.17,4.54,;11.5,3.77,;11.5,2.23,;12.84,1.46,;7.5,1.46,;7.5,-.08,;6.17,2.23,;4.84,1.46,;3.5,2.23,;2.17,1.46,;2.17,-.08,;.84,-.85,;-.5,-.08,;-1.83,-.85,;-1.72,-2.39,;-2.85,-3.43,;-4.37,-3.21,;-5.14,-4.54,;-6.68,-4.54,;-7.45,-3.21,;-8.99,-3.21,;-9.76,-1.87,;-11.3,-1.87,;-12.07,-.54,;-12.07,-3.21,;-12.84,-1.87,;-6.68,-1.87,;-5.14,-1.87,;-4.58,-.44,;-3.1,.02,;3.5,-.85,;4.84,-.08,)| 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- | PDB
UniProtKB/SwissProt
antibodypedia
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AffyNet
| PC cid
PC sid
UniChem
| US Patent
| 0.0480 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
SHIONOGI & CO., LTD.
US Patent
| Assay 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... |
US Patent US10870660 (2020)
BindingDB Entry DOI: 10.7270/Q2M61PBD |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM476834
(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 |r,wU:12.12,wD:9.8,(13.39,2.49,;12.62,1.15,;11.08,1.15,;10.17,2.4,;8.71,1.93,;7.37,2.69,;6.04,1.93,;6.04,.38,;4.7,2.69,;3.37,1.93,;2.04,2.69,;.7,1.93,;.7,.38,;-.63,-.38,;-1.96,.38,;-3.3,-.38,;-3.3,-1.93,;-4.63,-2.69,;-5.96,-1.93,;-7.43,-2.4,;-8.33,-1.15,;-7.43,.09,;-5.96,-.38,;-4.63,.38,;-9.87,-1.15,;-10.96,-.07,;-12.05,-1.15,;-13.39,-.38,;-13.39,-1.93,;-10.96,-2.24,;2.04,-.38,;3.37,.38,;8.71,.38,;10.17,-.09,)| 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- | PDB
UniProtKB/SwissProt
antibodypedia
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AffyNet
| PC cid
PC sid
UniChem
| US Patent
| 0.0500 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
SHIONOGI & CO., LTD.
US Patent
| Assay 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... |
US Patent US10870660 (2020)
BindingDB Entry DOI: 10.7270/Q2M61PBD |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM476858
(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 |r,wU:12.12,wD:9.8,(12.75,4.37,;11.98,3.04,;10.51,2.56,;10.51,1.02,;9.18,.25,;7.84,1.02,;6.51,.25,;6.51,-1.29,;5.18,1.02,;3.84,.25,;2.53,1.02,;1.19,.25,;1.19,-1.29,;-.14,-2.06,;-1.48,-1.29,;-2.81,-2.06,;-2.79,-3.6,;-4.13,-4.37,;-5.46,-3.6,;-6.92,-4.08,;-7.83,-2.83,;-6.92,-1.58,;-5.46,-2.06,;-4.13,-1.29,;-9.37,-2.83,;-10.46,-1.74,;-11.55,-2.83,;-12.88,-2.06,;-12.88,-3.6,;-10.46,-3.92,;2.53,-2.06,;3.86,-1.29,;11.98,.54,;12.88,1.79,)| 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- | PDB
UniProtKB/SwissProt
antibodypedia
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AffyNet
| PC cid
PC sid
UniChem
| US Patent
| 0.0510 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
SHIONOGI & CO., LTD.
US Patent
| Assay 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... |
US Patent US10870660 (2020)
BindingDB Entry DOI: 10.7270/Q2M61PBD |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM476924
(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 |r,wU:15.14,wD:18.21,(-9.24,-3.94,;-9.24,-2.4,;-10.58,-1.63,;-11.91,-2.4,;-13.24,-3.17,;-12.68,-1.07,;-11.14,-3.73,;-7.91,-1.63,;-7.64,-.12,;-6.11,.09,;-5.44,1.48,;-3.94,1.82,;-2.74,.86,;-1.4,1.63,;-.07,.86,;1.27,1.63,;1.27,3.17,;2.6,3.94,;3.93,3.17,;3.93,1.63,;2.6,.86,;5.27,3.94,;6.6,3.17,;6.6,1.63,;7.93,3.94,;9.27,3.17,;9.43,1.64,;10.93,1.32,;11.7,2.65,;13.24,2.65,;10.67,3.8,;-2.74,-.68,;-3.94,-1.64,;-5.44,-1.3,;-6.55,-2.36,)| 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- | PDB
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antibodypedia
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| PC cid
PC sid
UniChem
| US Patent
| 0.0520 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
SHIONOGI & CO., LTD.
US Patent
| Assay 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... |
US Patent US10870660 (2020)
BindingDB Entry DOI: 10.7270/Q2M61PBD |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM476773
(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 |r,wU:12.12,wD:9.8,(12.71,6.09,;11.94,4.76,;10.47,4.28,;10.47,2.74,;9.14,1.97,;7.81,2.74,;6.47,1.97,;6.47,.43,;5.14,2.74,;3.81,1.97,;2.47,2.74,;1.14,1.97,;1.14,.43,;-.2,-.34,;-1.53,.43,;-2.86,-.34,;-4.22,.39,;-5.63,-.21,;-6.04,-1.77,;-7.51,-2.24,;-7.51,-3.78,;-8.84,-4.55,;-10.18,-3.78,;-11.51,-4.55,;-12.84,-3.78,;-11.51,-6.09,;-12.84,-5.32,;-6.04,-4.26,;-5.14,-3.01,;-3.6,-3.01,;-2.59,-1.85,;2.47,-.34,;3.81,.43,;11.94,2.27,;12.84,3.51,)| 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- | PDB
UniProtKB/SwissProt
antibodypedia
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AffyNet
| PC cid
PC sid
UniChem
| US Patent
| 0.0570 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
SHIONOGI & CO., LTD.
US Patent
| Assay 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... |
US Patent US10870660 (2020)
BindingDB Entry DOI: 10.7270/Q2M61PBD |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM476914
(US10870660, Compound II-041)Show SMILES COc1cc(\C=C\C(=O)N[C@H]2CC[C@H](CCN3CCc4ccc(OCC(F)F)nc4CC3)CC2)on1 |r,wU:13.13,wD:10.9,(14.13,4.44,;13.36,3.1,;11.82,3.1,;10.91,1.86,;9.45,2.33,;8.11,1.56,;6.78,2.33,;5.45,1.56,;5.45,.02,;4.11,2.33,;2.78,1.56,;1.44,2.33,;.11,1.56,;.11,.02,;-1.22,-.75,;-2.56,.02,;-3.89,-.75,;-3.77,-2.28,;-4.9,-3.33,;-6.43,-3.1,;-7.2,-4.44,;-8.74,-4.44,;-9.51,-3.1,;-11.05,-3.1,;-11.82,-1.77,;-13.36,-1.77,;-14.13,-.43,;-14.13,-3.1,;-8.74,-1.77,;-7.2,-1.77,;-6.63,-.33,;-5.16,.12,;1.44,-.75,;2.78,.02,;9.45,3.87,;10.91,4.35,)| 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- | PDB
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| 0.0580 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
SHIONOGI & CO., LTD.
US Patent
| Assay 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... |
US Patent US10870660 (2020)
BindingDB Entry DOI: 10.7270/Q2M61PBD |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM476925
(US10870660, Compound II-087)Show SMILES Cn1cc2c(cccc2n1)C(=O)N[C@H]1CC[C@H](CCN2CCc3ccc(OCC(F)(F)F)nc3CC2)OC1 |r| 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 | PDB
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| 0.0590 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
SHIONOGI & CO., LTD.
US Patent
| Assay 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... |
US Patent US10870660 (2020)
BindingDB Entry DOI: 10.7270/Q2M61PBD |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM476759
(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 |r,wU:16.18,wD:13.14,(12.71,-1.54,;11.94,-.21,;10.41,-.05,;10.09,1.46,;8.76,2.23,;8.76,3.77,;10.09,4.54,;11.42,3.77,;11.42,2.23,;12.57,1.2,;7.42,1.46,;7.42,-.08,;6.09,2.23,;4.76,1.46,;3.42,2.23,;2.09,1.46,;2.09,-.08,;.76,-.85,;-.58,-.08,;-1.91,-.85,;-1.8,-2.39,;-2.93,-3.43,;-4.45,-3.21,;-5.22,-4.54,;-6.76,-4.54,;-7.53,-3.21,;-9.07,-3.21,;-9.84,-1.87,;-11.38,-1.87,;-12.15,-.54,;-11.38,-3.41,;-12.71,-2.64,;-6.76,-1.87,;-5.22,-1.87,;-4.66,-.44,;-3.18,.02,;3.42,-.85,;4.76,-.08,)| 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- | PDB
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| 0.0640 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
SHIONOGI & CO., LTD.
US Patent
| Assay 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... |
US Patent US10870660 (2020)
BindingDB Entry DOI: 10.7270/Q2M61PBD |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM476866
(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 |r,wU:12.12,wD:9.8,(13.21,2.4,;11.67,2.4,;10.77,1.16,;9.3,1.63,;9.3,3.17,;7.97,3.94,;6.63,3.17,;6.63,1.63,;5.3,3.94,;3.97,3.17,;2.63,3.94,;1.3,3.17,;1.3,1.63,;-.03,.86,;-1.37,1.63,;-2.7,.86,;-3.91,1.82,;-5.41,1.48,;-6.08,.09,;-7.6,-.12,;-7.88,-1.63,;-9.21,-2.4,;-10.54,-1.63,;-11.88,-2.4,;-11.88,-3.94,;-13.21,-1.63,;-13.21,-3.17,;-6.52,-2.36,;-5.41,-1.3,;-3.91,-1.64,;-2.7,-.68,;2.63,.86,;3.97,1.63,;10.77,3.65,)| 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- | PDB
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| 0.0670 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
SHIONOGI & CO., LTD.
US Patent
| Assay 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... |
US Patent US10870660 (2020)
BindingDB Entry DOI: 10.7270/Q2M61PBD |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM476922
(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 |r,wU:12.12,wD:9.8,(14.16,2.98,;12.62,2.98,;11.59,1.83,;10.18,2.46,;8.85,1.69,;7.52,2.46,;6.18,1.69,;6.18,.15,;4.85,2.46,;3.51,1.69,;2.18,2.46,;.85,1.69,;.85,.15,;-.49,-.62,;-1.82,.15,;-3.15,-.62,;-3.04,-2.16,;-4.17,-3.21,;-5.69,-2.98,;-6.46,-4.31,;-8,-4.31,;-8.77,-2.98,;-10.31,-2.98,;-11.08,-1.64,;-12.62,-1.64,;-13.39,-.31,;-13.39,-2.98,;-14.16,-1.64,;-8,-1.64,;-6.46,-1.64,;-5.9,-.21,;-4.43,.25,;2.18,-.62,;3.51,.15,;10.34,3.99,;11.85,4.31,)| 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- | PDB
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SHIONOGI & CO., LTD.
US Patent
| Assay 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... |
US Patent US10870660 (2020)
BindingDB Entry DOI: 10.7270/Q2M61PBD |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM476838
(US10870660, Compound III-610 | US11345716, Compoun...)Show SMILES CN1Cc2c(cccc2C(=O)N[C@H]2CC[C@H](CCN3CCc4sc(OCC(F)(F)F)nc4C3)CC2)C1=O |r,wU:15.16,wD:12.12,(11.85,-1.67,;11.08,-.33,;9.55,-.17,;9.23,1.33,;10.57,2.1,;10.57,3.64,;9.23,4.41,;7.9,3.64,;7.9,2.1,;6.56,1.33,;6.56,-.21,;5.23,2.1,;3.9,1.33,;2.56,2.1,;1.23,1.33,;1.23,-.21,;-.1,-.98,;-1.44,-.21,;-2.77,-.98,;-2.77,-2.52,;-4.1,-3.29,;-5.44,-2.52,;-6.9,-2.99,;-7.81,-1.75,;-9.35,-1.75,;-10.12,-3.08,;-11.66,-3.08,;-12.43,-4.41,;-13.2,-3.08,;-12.43,-1.75,;-6.9,-.5,;-5.44,-.98,;-4.1,-.21,;2.56,-.98,;3.9,-.21,;11.71,1.07,;13.2,1.47,)| Show InChI InChI=1S/C26H31F3N4O3S/c1-32-13-20-18(3-2-4-19(20)24(32)35)23(34)30-17-7-5-16(6-8-17)9-11-33-12-10-22-21(14-33)31-25(37-22)36-15-26(27,28)29/h2-4,16-17H,5-15H2,1H3,(H,30,34)/t16-,17- | PDB
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| 0.0770 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
SHIONOGI & CO., LTD.
US Patent
| Assay 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... |
US Patent US10870660 (2020)
BindingDB Entry DOI: 10.7270/Q2M61PBD |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM476886
(US10870660, Compound I-073 | US11345716, Compound ...)Show SMILES O=C(N[C@H]1CC[C@H](CCN2CCc3sc(nc3C2)N2CC3CC3C2)CC1)c1cccc2ncccc12 |r,wU:6.6,wD:3.2,(7.14,-.77,;7.14,.77,;5.81,1.54,;4.47,.77,;3.14,1.54,;1.81,.77,;1.81,-.77,;.47,-1.54,;-.86,-.77,;-2.19,-1.54,;-2.19,-3.08,;-3.53,-3.85,;-4.86,-3.08,;-6.33,-3.56,;-7.23,-2.31,;-6.33,-1.06,;-4.86,-1.54,;-3.53,-.77,;-8.77,-2.31,;-9.68,-1.06,;-11.14,-1.54,;-12.48,-2.31,;-11.14,-3.08,;-9.68,-3.56,;3.14,-1.54,;4.47,-.77,;8.47,1.54,;8.47,3.08,;9.81,3.85,;11.14,3.08,;11.14,1.54,;12.48,.77,;12.48,-.77,;11.14,-1.54,;9.81,-.77,;9.81,.77,)| Show InChI InChI=1S/C29H35N5OS/c35-28(24-3-1-5-25-23(24)4-2-12-30-25)31-22-8-6-19(7-9-22)10-13-33-14-11-27-26(18-33)32-29(36-27)34-16-20-15-21(20)17-34/h1-5,12,19-22H,6-11,13-18H2,(H,31,35)/t19-,20?,21?,22- | PDB
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| 0.0800 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
SHIONOGI & CO., LTD.
US Patent
| Assay 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... |
US Patent US10870660 (2020)
BindingDB Entry DOI: 10.7270/Q2M61PBD |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM476859
(US10870660, Compound II-005 | US11345716, Compound...)Show SMILES Cc1ncc(CC(=O)N[C@H]2CC[C@H](CCN3CCc4ccc(OCC(F)F)nc4CC3)CC2)s1 |r,wU:12.12,wD:9.8,(13.07,1.84,;11.53,1.84,;10.63,.6,;9.16,1.07,;9.16,2.61,;7.83,3.38,;6.5,2.61,;6.5,1.07,;5.16,3.38,;3.83,2.61,;2.5,3.38,;1.16,2.61,;1.16,1.07,;-.17,.3,;-1.5,1.07,;-2.84,.3,;-2.72,-1.23,;-3.85,-2.28,;-5.37,-2.05,;-6.14,-3.38,;-7.68,-3.38,;-8.45,-2.05,;-9.99,-2.05,;-10.76,-.72,;-12.3,-.72,;-13.07,-2.05,;-13.07,.62,;-7.68,-.72,;-6.14,-.72,;-5.58,.72,;-4.11,1.17,;2.5,.3,;3.83,1.07,;10.63,3.09,)| Show InChI InChI=1S/C25H34F2N4O2S/c1-17-28-15-21(34-17)14-24(32)29-20-5-2-18(3-6-20)8-11-31-12-9-19-4-7-25(33-16-23(26)27)30-22(19)10-13-31/h4,7,15,18,20,23H,2-3,5-6,8-14,16H2,1H3,(H,29,32)/t18-,20- | PDB
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| 0.0850 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
SHIONOGI & CO., LTD.
US Patent
| Assay 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... |
US Patent US10870660 (2020)
BindingDB Entry DOI: 10.7270/Q2M61PBD |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM476795
(US10870660, Compound III-236 | US11345716, Compoun...)Show SMILES CCN1Cc2c(cccc2C(=O)N[C@H]2CC[C@H](CCN3CCc4ccc(OCC(F)(F)F)nc4CC3)OC2)C1=O |r| Show InChI InChI=1S/C29H35F3N4O4/c1-2-36-16-24-22(4-3-5-23(24)28(36)38)27(37)33-20-7-8-21(39-17-20)11-14-35-13-10-19-6-9-26(34-25(19)12-15-35)40-18-29(30,31)32/h3-6,9,20-21H,2,7-8,10-18H2,1H3,(H,33,37)/t20-,21+/m0/s1 | PDB
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| 0.0860 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
SHIONOGI & CO., LTD.
US Patent
| Assay 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... |
US Patent US10870660 (2020)
BindingDB Entry DOI: 10.7270/Q2M61PBD |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM476842
(US10870660, Compound III-624 | US11345716, Compoun...)Show SMILES Cn1cc2c(cccc2n1)C(=O)NC1CC2(CC(CCN3CCc4sc(OCC(C)(F)F)nc4C3)C2)C1 |(12.98,-1.91,;12.21,-.58,;10.67,-.42,;10.35,1.09,;9.02,1.86,;9.02,3.4,;10.35,4.17,;11.69,3.4,;11.69,1.86,;12.83,.83,;7.69,1.09,;7.69,-.45,;6.35,1.86,;5.02,1.09,;4.62,-.4,;3.13,,;2.73,-1.49,;1.25,-1.09,;-.09,-1.86,;-1.42,-1.09,;-2.75,-1.86,;-2.75,-3.4,;-4.09,-4.17,;-5.42,-3.4,;-6.89,-3.87,;-7.79,-2.63,;-9.33,-2.63,;-10.1,-1.3,;-11.64,-1.3,;-12.41,.04,;-11.64,-2.84,;-12.98,-2.07,;-6.89,-1.38,;-5.42,-1.86,;-4.09,-1.09,;1.65,.4,;3.53,1.49,)| Show InChI InChI=1S/C27H33F2N5O2S/c1-26(28,29)16-36-25-31-22-15-34(9-7-23(22)37-25)8-6-17-10-27(11-17)12-18(13-27)30-24(35)19-4-3-5-21-20(19)14-33(2)32-21/h3-5,14,17-18H,6-13,15-16H2,1-2H3,(H,30,35) | PDB
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| 0.0920 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
SHIONOGI & CO., LTD.
US Patent
| Assay 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... |
US Patent US10870660 (2020)
BindingDB Entry DOI: 10.7270/Q2M61PBD |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM476869
(US10870660, Compound II-077 | US11345716, Compound...)Show SMILES COc1cc(CC(=O)N[C@H]2CC[C@H](CCN3CCc4ccc(OCC(F)(F)F)nc4CC3)CC2)on1 |r,wU:12.12,wD:9.8,(13.88,.76,;13.11,2.1,;11.57,2.1,;10.54,3.24,;9.13,2.61,;7.8,3.38,;6.46,2.61,;6.46,1.07,;5.13,3.38,;3.8,2.61,;2.46,3.38,;1.13,2.61,;1.13,1.07,;-.2,.3,;-1.54,1.07,;-2.87,.3,;-2.76,-1.23,;-3.89,-2.28,;-5.41,-2.05,;-6.18,-3.38,;-7.72,-3.38,;-8.49,-2.05,;-10.03,-2.05,;-10.8,-.72,;-12.34,-.72,;-13.11,.62,;-13.11,-2.05,;-13.88,-.72,;-7.72,-.72,;-6.18,-.72,;-5.62,.72,;-4.14,1.17,;2.46,.3,;3.8,1.07,;9.29,1.08,;10.8,.76,)| Show InChI InChI=1S/C25H33F3N4O4/c1-34-24-15-20(36-31-24)14-22(33)29-19-5-2-17(3-6-19)8-11-32-12-9-18-4-7-23(30-21(18)10-13-32)35-16-25(26,27)28/h4,7,15,17,19H,2-3,5-6,8-14,16H2,1H3,(H,29,33)/t17-,19- | PDB
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SHIONOGI & CO., LTD.
US Patent
| Assay 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... |
US Patent US10870660 (2020)
BindingDB Entry DOI: 10.7270/Q2M61PBD |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM476870
(US10870660, Compound II-085 | US11345716, Compound...)Show SMILES Cc1ncc(CC(=O)N[C@H]2CC[C@H](CCN3CCc4nc(OCC(F)(F)F)sc4CC3)CC2)o1 |r,wU:12.12,wD:9.8,(13.24,2.65,;11.7,2.65,;10.93,1.32,;9.43,1.64,;9.27,3.17,;7.93,3.94,;6.6,3.17,;6.6,1.63,;5.27,3.94,;3.93,3.17,;2.6,3.94,;1.27,3.17,;1.27,1.63,;-.07,.86,;-1.4,1.63,;-2.74,.86,;-3.94,1.82,;-5.44,1.48,;-6.11,.09,;-7.64,-.12,;-7.91,-1.63,;-9.24,-2.4,;-10.58,-1.63,;-11.91,-2.4,;-13.24,-3.17,;-13.24,-1.63,;-11.91,-3.94,;-6.55,-2.36,;-5.44,-1.3,;-3.94,-1.64,;-2.74,-.68,;2.6,.86,;3.93,1.63,;10.67,3.8,)| Show InChI InChI=1S/C23H31F3N4O3S/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- | PDB
UniProtKB/SwissProt
antibodypedia
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AffyNet
| PC cid
PC sid
UniChem
| US Patent
| 0.0960 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
SHIONOGI & CO., LTD.
US Patent
| Assay 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... |
US Patent US10870660 (2020)
BindingDB Entry DOI: 10.7270/Q2M61PBD |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM476851
(US10870660, Compound III-685 | US11345716, Compoun...)Show SMILES Cn1cc2c(cccc2n1)C(=O)N[C@H]1CC[C@H](CCN2CCc3sc(CCC(F)F)nc3C2)CC1 |r,wU:16.18,wD:13.14,(12.12,-2.23,;11.35,-.9,;9.82,-.74,;9.5,.77,;8.17,1.54,;8.17,3.08,;9.5,3.85,;10.84,3.08,;10.84,1.54,;11.98,.51,;6.84,.77,;6.84,-.77,;5.5,1.54,;4.17,.77,;2.85,1.54,;1.52,.77,;1.52,-.77,;.18,-1.54,;-1.15,-.77,;-2.48,-1.54,;-2.47,-3.08,;-3.8,-3.85,;-5.13,-3.08,;-6.6,-3.56,;-7.5,-2.31,;-9.04,-2.31,;-9.81,-.98,;-11.35,-.98,;-12.12,.36,;-12.12,-2.31,;-6.6,-1.06,;-5.13,-1.54,;-3.8,-.77,;2.85,-1.54,;4.18,-.77,)| Show InChI InChI=1S/C26H33F2N5OS/c1-32-15-20-19(3-2-4-21(20)31-32)26(34)29-18-7-5-17(6-8-18)11-13-33-14-12-23-22(16-33)30-25(35-23)10-9-24(27)28/h2-4,15,17-18,24H,5-14,16H2,1H3,(H,29,34)/t17-,18- | PDB
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| PC cid
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UniChem
| US Patent
| 0.100 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
SHIONOGI & CO., LTD.
US Patent
| Assay 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... |
US Patent US10870660 (2020)
BindingDB Entry DOI: 10.7270/Q2M61PBD |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM476927
(US10870660, Compound II-105 | US11345716, Compound...)Show SMILES FC(F)(F)COc1ccc2CCN(CCCCNC(=O)c3cc4ccccc4[nH]3)CCc2n1 Show InChI InChI=1S/C24H27F3N4O2/c25-24(26,27)16-33-22-8-7-17-9-13-31(14-10-20(17)30-22)12-4-3-11-28-23(32)21-15-18-5-1-2-6-19(18)29-21/h1-2,5-8,15,29H,3-4,9-14,16H2,(H,28,32) | PDB
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| US Patent
| 0.110 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
SHIONOGI & CO., LTD.
US Patent
| Assay 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... |
US Patent US10870660 (2020)
BindingDB Entry DOI: 10.7270/Q2M61PBD |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM476816
(US10870660, Compound III-280 | US11345716, Compoun...)Show SMILES FC(F)COc1nc2CCN(CC[C@H]3CC[C@@H](CC3)NC(=O)c3cccc4CC(=O)Nc34)CCc2s1 |r,wU:13.12,wD:16.19,(-11.13,-5.29,;-11.13,-3.75,;-12.47,-2.98,;-9.8,-2.98,;-8.47,-3.75,;-7.13,-2.98,;-6.97,-1.44,;-5.46,-1.12,;-4.9,.31,;-3.43,.76,;-2.16,-.1,;-.82,.67,;.51,-.1,;1.84,.67,;1.84,2.21,;3.18,2.98,;4.51,2.21,;4.51,.67,;3.18,-.1,;5.84,2.98,;7.18,2.21,;7.18,.67,;8.51,2.98,;8.51,4.52,;9.84,5.29,;11.18,4.52,;11.18,2.98,;12.32,1.95,;11.7,.54,;12.47,-.8,;10.17,.7,;9.84,2.21,;-2.04,-1.64,;-3.17,-2.69,;-4.69,-2.46,;-5.73,-3.6,)| Show InChI InChI=1S/C26H32F2N4O3S/c27-22(28)15-35-26-30-20-9-12-32(13-10-21(20)36-26)11-8-16-4-6-18(7-5-16)29-25(34)19-3-1-2-17-14-23(33)31-24(17)19/h1-3,16,18,22H,4-15H2,(H,29,34)(H,31,33)/t16-,18- | PDB
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| PC cid
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| US Patent
| 0.110 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
SHIONOGI & CO., LTD.
US Patent
| Assay 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... |
US Patent US10870660 (2020)
BindingDB Entry DOI: 10.7270/Q2M61PBD |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM476769
(US10870660, Compound III-102 | US11345716, Compoun...)Show SMILES Cn1cc(CC(=O)N[C@H]2CC[C@](F)(CCN3CCc4ccc(OCC(F)(F)F)nc4CC3)CC2)cn1 |r,wU:11.12,wD:8.7,11.11,(13.46,1.84,;11.92,1.84,;11.01,3.09,;9.55,2.61,;8.22,3.38,;6.88,2.61,;6.88,1.07,;5.55,3.38,;4.22,2.61,;2.88,3.38,;1.55,2.61,;1.55,1.07,;1.55,-.47,;.21,.3,;-1.12,1.07,;-2.45,.3,;-2.34,-1.23,;-3.47,-2.28,;-4.99,-2.05,;-5.76,-3.38,;-7.3,-3.38,;-8.07,-2.05,;-9.61,-2.05,;-10.38,-.72,;-11.92,-.72,;-12.69,.62,;-12.69,-2.05,;-13.46,-.72,;-7.3,-.72,;-5.76,-.72,;-5.2,.72,;-3.73,1.17,;2.88,.3,;4.22,1.07,;9.55,1.07,;11.01,.6,)| Show InChI InChI=1S/C25H33F4N5O2/c1-33-16-18(15-30-33)14-22(35)31-20-4-8-24(26,9-5-20)10-13-34-11-6-19-2-3-23(32-21(19)7-12-34)36-17-25(27,28)29/h2-3,15-16,20H,4-14,17H2,1H3,(H,31,35)/t20-,24+ | PDB
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UniChem
| US Patent
| 0.110 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
SHIONOGI & CO., LTD.
US Patent
| Assay 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... |
US Patent US10870660 (2020)
BindingDB Entry DOI: 10.7270/Q2M61PBD |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM476815
(US10870660, Compound III-274 | US11345716, Compoun...)Show SMILES Cc1ncc(\C=C\C(=O)N[C@H]2CC[C@H](CCN3CCc4nc(OCC(F)F)sc4CC3)CC2)s1 |r,wU:13.13,wD:10.9,(13.78,3.89,;12.24,3.89,;11.33,5.14,;9.87,4.66,;9.87,3.12,;8.53,2.35,;7.2,3.12,;5.87,2.35,;5.87,.81,;4.53,3.12,;3.2,2.35,;1.87,3.12,;.53,2.35,;.53,.81,;-.8,.04,;-2.14,.81,;-3.47,.04,;-4.74,.91,;-6.21,.46,;-6.78,-.98,;-8.28,-1.3,;-8.44,-2.83,;-9.78,-3.6,;-11.11,-2.83,;-12.44,-3.6,;-12.44,-5.14,;-13.78,-2.83,;-7.04,-3.46,;-6.01,-2.31,;-4.48,-2.54,;-3.35,-1.49,;1.87,.04,;3.2,.81,;11.33,2.65,)| Show InChI InChI=1S/C24H32F2N4O2S2/c1-16-27-14-19(33-16)6-7-23(31)28-18-4-2-17(3-5-18)8-11-30-12-9-20-21(10-13-30)34-24(29-20)32-15-22(25)26/h6-7,14,17-18,22H,2-5,8-13,15H2,1H3,(H,28,31)/b7-6+/t17-,18- | PDB
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| PC cid
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UniChem
| US Patent
| 0.120 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
SHIONOGI & CO., LTD.
US Patent
| Assay 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... |
US Patent US10870660 (2020)
BindingDB Entry DOI: 10.7270/Q2M61PBD |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM476862
(US10870660, Compound II-029 | US11345716, Compound...)Show SMILES Cc1ncc(CC(=O)N[C@H]2CC[C@H](CCN3CCc4nc(OCC(C)(F)F)sc4CC3)CC2)o1 |r,wU:12.12,wD:9.8,(13.21,2.3,;11.67,2.3,;10.77,1.05,;9.3,1.53,;9.3,3.07,;7.97,3.84,;6.63,3.07,;6.63,1.53,;5.3,3.84,;3.97,3.07,;2.63,3.84,;1.3,3.07,;1.3,1.53,;-.03,.76,;-1.37,1.53,;-2.7,.76,;-3.91,1.72,;-5.41,1.38,;-6.08,-.01,;-7.6,-.22,;-7.88,-1.73,;-9.21,-2.5,;-10.54,-1.73,;-11.88,-2.5,;-13.21,-1.73,;-12.65,-3.84,;-11.11,-3.84,;-6.52,-2.46,;-5.41,-1.4,;-3.91,-1.74,;-2.7,-.78,;2.63,.76,;3.97,1.53,;10.77,3.54,)| Show InChI InChI=1S/C24H34F2N4O3S/c1-16-27-14-19(33-16)13-22(31)28-18-5-3-17(4-6-18)7-10-30-11-8-20-21(9-12-30)34-23(29-20)32-15-24(2,25)26/h14,17-18H,3-13,15H2,1-2H3,(H,28,31)/t17-,18- | PDB
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| PC cid
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UniChem
| US Patent
| 0.120 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
SHIONOGI & CO., LTD.
US Patent
| Assay 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... |
US Patent US10870660 (2020)
BindingDB Entry DOI: 10.7270/Q2M61PBD |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM476887
(US10870660, Compound I-098)Show SMILES Cc1cc(CC(=O)N[C@H]2CC[C@H](CCN3CCc4sc(nc4C3)C3CC(F)(F)C3)CC2)on1 |r,wU:8.7,wD:11.11,(13.03,1.57,;11.5,1.41,;10.47,2.55,;9.06,1.93,;7.73,2.69,;6.39,1.93,;6.39,.38,;5.06,2.69,;3.73,1.93,;3.73,.38,;2.39,-.38,;1.06,.38,;-.27,-.38,;-1.61,.38,;-2.94,-.38,;-2.94,-1.93,;-4.28,-2.69,;-5.61,-1.93,;-7.07,-2.4,;-7.98,-1.15,;-7.07,.09,;-5.61,-.38,;-4.28,.38,;-9.52,-1.15,;-10.61,-.07,;-11.7,-1.15,;-13.03,-.38,;-13.03,-1.93,;-10.61,-2.24,;1.06,1.93,;2.39,2.69,;9.22,.39,;10.73,.07,)| Show InChI InChI=1S/C24H32F2N4O2S/c1-15-10-19(32-29-15)11-22(31)27-18-4-2-16(3-5-18)6-8-30-9-7-21-20(14-30)28-23(33-21)17-12-24(25,26)13-17/h10,16-18H,2-9,11-14H2,1H3,(H,27,31)/t16-,18- | PDB
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UniChem
| US Patent
| 0.120 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
SHIONOGI & CO., LTD.
US Patent
| Assay 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... |
US Patent US10870660 (2020)
BindingDB Entry DOI: 10.7270/Q2M61PBD |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM476772
(US10870660, Compound III-128 | US11345716, Compoun...)Show SMILES Cn1c(cccc1=O)C(=O)N[C@H]1CC[C@H](CCN2CCc3nc(OCC(F)(F)F)sc3CC2)CC1 |r,wU:14.15,wD:11.11,(7.66,4.8,;8.99,4.03,;8.99,2.49,;10.33,1.72,;11.66,2.49,;11.66,4.03,;10.33,4.8,;10.33,6.34,;7.66,1.72,;7.66,.18,;6.32,2.49,;4.99,1.72,;3.66,2.49,;2.32,1.72,;2.32,.18,;.99,-.59,;-.34,.18,;-1.68,-.59,;-3.03,.14,;-4.45,-.46,;-4.86,-2.02,;-6.32,-2.49,;-6.32,-4.03,;-7.66,-4.8,;-8.99,-4.03,;-10.33,-4.8,;-11.66,-4.03,;-10.33,-6.34,;-11.66,-5.57,;-4.86,-4.51,;-3.95,-3.26,;-2.42,-3.26,;-1.4,-2.1,;3.66,-.59,;4.99,.18,)| Show InChI InChI=1S/C24H31F3N4O3S/c1-30-19(3-2-4-21(30)32)22(33)28-17-7-5-16(6-8-17)9-12-31-13-10-18-20(11-14-31)35-23(29-18)34-15-24(25,26)27/h2-4,16-17H,5-15H2,1H3,(H,28,33)/t16-,17- | PDB
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| PC cid
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UniChem
| US Patent
| 0.120 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
SHIONOGI & CO., LTD.
US Patent
| Assay 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... |
US Patent US10870660 (2020)
BindingDB Entry DOI: 10.7270/Q2M61PBD |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM476882
(US10870660, Compound I-071 | US11345716, Compound ...)Show SMILES CC(F)(F)COc1nc2CN(CC[C@H]3CC[C@@H](CC3)NC(=O)c3cccc4ncccc34)CCc2s1 |r,wU:13.12,wD:16.19,(-11.88,.36,;-11.11,-.98,;-11.11,-2.52,;-12.45,-1.75,;-9.57,-.98,;-8.8,-2.31,;-7.26,-2.31,;-6.36,-1.06,;-4.89,-1.54,;-3.56,-.77,;-2.22,-1.54,;-.89,-.77,;.44,-1.54,;1.78,-.77,;1.78,.77,;3.11,1.54,;4.44,.77,;4.44,-.77,;3.11,-1.54,;5.78,1.54,;7.11,.77,;7.11,-.77,;8.44,1.54,;8.44,3.08,;9.78,3.85,;11.11,3.08,;11.11,1.54,;12.45,.77,;12.45,-.77,;11.11,-1.54,;9.78,-.77,;9.78,.77,;-2.22,-3.08,;-3.56,-3.85,;-4.89,-3.08,;-6.36,-3.56,)| Show InChI InChI=1S/C27H32F2N4O2S/c1-27(28,29)17-35-26-32-23-16-33(15-12-24(23)36-26)14-11-18-7-9-19(10-8-18)31-25(34)21-4-2-6-22-20(21)5-3-13-30-22/h2-6,13,18-19H,7-12,14-17H2,1H3,(H,31,34)/t18-,19- | PDB
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| PC cid
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UniChem
| US Patent
| 0.130 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
SHIONOGI & CO., LTD.
US Patent
| Assay 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... |
US Patent US10870660 (2020)
BindingDB Entry DOI: 10.7270/Q2M61PBD |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM476763
(US10870660, Compound III-063 | US11345716, Compoun...)Show SMILES CC(Oc1nc2CCN(CC[C@H]3CC[C@@H](CC3)NC(=O)c3cccc4nn(C)cc34)CCc2s1)C(F)(F)F |r,wU:11.10,wD:14.17,(-9.8,-1.44,;-9.8,-2.98,;-8.47,-3.75,;-7.13,-2.98,;-6.97,-1.44,;-5.46,-1.12,;-4.9,.31,;-3.43,.76,;-2.16,-.1,;-.82,.67,;.51,-.1,;1.84,.67,;1.84,2.21,;3.18,2.98,;4.51,2.21,;4.51,.67,;3.18,-.1,;5.84,2.98,;7.18,2.21,;7.18,.67,;8.51,2.98,;8.51,4.52,;9.84,5.29,;11.18,4.52,;11.18,2.98,;12.32,1.95,;11.7,.54,;12.47,-.8,;10.17,.7,;9.84,2.21,;-2.04,-1.64,;-3.17,-2.69,;-4.69,-2.46,;-5.73,-3.6,;-11.13,-3.75,;-12.47,-2.98,;-11.13,-5.29,;-12.47,-4.52,)| Show InChI InChI=1S/C27H34F3N5O2S/c1-17(27(28,29)30)37-26-32-23-11-14-35(15-12-24(23)38-26)13-10-18-6-8-19(9-7-18)31-25(36)20-4-3-5-22-21(20)16-34(2)33-22/h3-5,16-19H,6-15H2,1-2H3,(H,31,36)/t17?,18-,19- | PDB
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| PC cid
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UniChem
| US Patent
| 0.130 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
SHIONOGI & CO., LTD.
US Patent
| Assay 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... |
US Patent US10870660 (2020)
BindingDB Entry DOI: 10.7270/Q2M61PBD |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM476779
(US10870660, Compound III-168 | US11345716, Compoun...)Show SMILES Cn1cc(\C=C\C(=O)N[C@H]2CC[C@H](CCN3CCc4nc(OCC(F)(F)F)sc4CC3)OC2)cn1 |r| Show InChI InChI=1S/C23H30F3N5O3S/c1-30-13-16(12-27-30)2-5-21(32)28-17-3-4-18(33-14-17)6-9-31-10-7-19-20(8-11-31)35-22(29-19)34-15-23(24,25)26/h2,5,12-13,17-18H,3-4,6-11,14-15H2,1H3,(H,28,32)/b5-2+/t17-,18+/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
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| PC cid
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UniChem
| US Patent
| 0.130 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
SHIONOGI & CO., LTD.
US Patent
| Assay 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... |
US Patent US10870660 (2020)
BindingDB Entry DOI: 10.7270/Q2M61PBD |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM476757
(US10870660, Compound III-019 | US11345716, Compoun...)Show SMILES Cc1nc(CC(=O)N[C@H]2CC[C@H](CCN3CCc4ccc(OCC(C)(F)F)nc4CC3)CC2)no1 |r,wU:11.11,wD:8.7,(13.39,2.1,;11.85,2.1,;10.82,3.24,;9.41,2.61,;8.08,3.38,;6.75,2.61,;6.75,1.07,;5.41,3.38,;4.08,2.61,;2.74,3.38,;1.41,2.61,;1.41,1.07,;.08,.3,;-1.26,1.07,;-2.59,.3,;-2.48,-1.23,;-3.6,-2.28,;-5.13,-2.05,;-5.9,-3.38,;-7.44,-3.38,;-8.21,-2.05,;-9.75,-2.05,;-10.52,-.72,;-12.06,-.72,;-12.83,.62,;-12.06,-2.26,;-13.39,-1.49,;-7.44,-.72,;-5.9,-.72,;-5.33,.72,;-3.86,1.17,;2.74,.3,;4.08,1.07,;9.57,1.08,;11.08,.76,)| Show InChI InChI=1S/C25H35F2N5O3/c1-17-28-22(31-35-17)15-23(33)29-20-6-3-18(4-7-20)9-12-32-13-10-19-5-8-24(30-21(19)11-14-32)34-16-25(2,26)27/h5,8,18,20H,3-4,6-7,9-16H2,1-2H3,(H,29,33)/t18-,20- | PDB
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| US Patent
| 0.140 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
SHIONOGI & CO., LTD.
US Patent
| Assay 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... |
US Patent US10870660 (2020)
BindingDB Entry DOI: 10.7270/Q2M61PBD |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM476855
(US10870660, Compound III-701 | US11345716, Compoun...)Show SMILES CCN1Cc2c(cccc2C(=O)N[C@H]2CC[C@H](CCN3CCc4sc(CCC(F)(F)F)nc4C3)CC2)C1=O |r,wU:16.17,wD:13.13,(13.28,-2.23,;11.74,-2.23,;10.97,-.9,;9.44,-.74,;9.12,.77,;10.45,1.54,;10.45,3.08,;9.12,3.85,;7.78,3.08,;7.78,1.54,;6.45,.77,;6.45,-.77,;5.12,1.54,;3.78,.77,;2.47,1.54,;1.13,.77,;1.13,-.77,;-.2,-1.54,;-1.54,-.77,;-2.87,-1.54,;-2.85,-3.08,;-4.19,-3.85,;-5.52,-3.08,;-6.98,-3.56,;-7.89,-2.31,;-9.43,-2.31,;-10.2,-.98,;-11.74,-.98,;-12.51,.36,;-12.51,-2.31,;-13.28,-.98,;-6.98,-1.06,;-5.52,-1.54,;-4.19,-.77,;2.47,-1.54,;3.8,-.77,;11.6,.51,;13.08,.91,)| Show InChI InChI=1S/C28H35F3N4O2S/c1-2-35-16-22-20(4-3-5-21(22)27(35)37)26(36)32-19-8-6-18(7-9-19)11-14-34-15-12-24-23(17-34)33-25(38-24)10-13-28(29,30)31/h3-5,18-19H,2,6-17H2,1H3,(H,32,36)/t18-,19- | PDB
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| US Patent
| 0.150 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
SHIONOGI & CO., LTD.
US Patent
| Assay 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... |
US Patent US10870660 (2020)
BindingDB Entry DOI: 10.7270/Q2M61PBD |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM476809
(US10870660, Compound III-266 | US11345716, Compoun...)Show SMILES Cc1cnc(CC(=O)N[C@H]2CC[C@](F)(CCN3CCc4nc(OCC(F)(F)F)sc4CC3)CC2)o1 |r,wU:12.13,wD:9.8,12.12,(13.11,2.59,;11.57,2.59,;10.67,1.34,;9.2,1.82,;9.2,3.36,;7.87,4.13,;6.53,3.36,;6.53,1.82,;5.2,4.13,;3.87,3.36,;2.53,4.13,;1.2,3.36,;1.2,1.82,;1.2,.28,;-.13,1.05,;-1.47,1.82,;-2.8,1.05,;-4.07,1.92,;-5.55,1.46,;-6.11,.03,;-7.62,-.29,;-7.78,-1.82,;-9.11,-2.59,;-10.44,-1.82,;-11.78,-2.59,;-11.78,-4.13,;-13.11,-1.82,;-13.11,-3.36,;-6.37,-2.45,;-5.34,-1.3,;-3.82,-1.53,;-2.69,-.48,;2.53,1.05,;3.87,1.82,;10.67,3.84,)| Show InChI InChI=1S/C23H30F4N4O3S/c1-15-13-28-20(34-15)12-19(32)29-16-2-6-22(24,7-3-16)8-11-31-9-4-17-18(5-10-31)35-21(30-17)33-14-23(25,26)27/h13,16H,2-12,14H2,1H3,(H,29,32)/t16-,22+ | PDB
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| US Patent
| 0.150 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
SHIONOGI & CO., LTD.
US Patent
| Assay 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... |
US Patent US10870660 (2020)
BindingDB Entry DOI: 10.7270/Q2M61PBD |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM476791
(US10870660, Compound III-228 | US11345716, Compoun...)Show SMILES Cc1cc2c(cccn2n1)C(=O)N[C@H]1CC[C@H](CCN2CCc3ccc(OCC(F)(F)F)nc3CC2)OC1 |r| Show InChI InChI=1S/C27H32F3N5O3/c1-18-15-24-22(3-2-11-35(24)33-18)26(36)31-20-5-6-21(37-16-20)9-13-34-12-8-19-4-7-25(32-23(19)10-14-34)38-17-27(28,29)30/h2-4,7,11,15,20-21H,5-6,8-10,12-14,16-17H2,1H3,(H,31,36)/t20-,21+/m0/s1 | PDB
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UniChem
| US Patent
| 0.160 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
SHIONOGI & CO., LTD.
US Patent
| Assay 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... |
US Patent US10870660 (2020)
BindingDB Entry DOI: 10.7270/Q2M61PBD |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM476843
(US10870660, Compound III-630 | US11345716, Compoun...)Show SMILES Cn1ccc2c(cccc2c1=O)C(=O)N[C@H]1CC[C@H](CCN2CCc3sc(OCC(C)(F)F)nc3C2)CC1 |r,wU:18.20,wD:15.16,(13.11,-1.54,;11.78,-.77,;10.45,-1.54,;9.11,-.77,;9.11,.77,;7.78,1.54,;7.78,3.08,;9.11,3.85,;10.45,3.08,;10.45,1.54,;11.78,.77,;13.11,1.54,;6.44,.77,;6.44,-.77,;5.11,1.54,;3.78,.77,;2.44,1.54,;1.11,.77,;1.11,-.77,;-.22,-1.54,;-1.56,-.77,;-2.89,-1.54,;-2.89,-3.08,;-4.23,-3.85,;-5.56,-3.08,;-7.02,-3.56,;-7.93,-2.31,;-9.47,-2.31,;-10.24,-.98,;-11.78,-.98,;-12.55,.36,;-11.78,-2.52,;-13.11,-1.75,;-7.02,-1.06,;-5.56,-1.54,;-4.23,-.77,;2.44,-1.54,;3.78,-.77,)| Show InChI InChI=1S/C28H34F2N4O3S/c1-28(29,30)17-37-27-32-23-16-34(15-12-24(23)38-27)14-10-18-6-8-19(9-7-18)31-25(35)21-4-3-5-22-20(21)11-13-33(2)26(22)36/h3-5,11,13,18-19H,6-10,12,14-17H2,1-2H3,(H,31,35)/t18-,19- | PDB
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| US Patent
| 0.160 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
SHIONOGI & CO., LTD.
US Patent
| Assay 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... |
US Patent US10870660 (2020)
BindingDB Entry DOI: 10.7270/Q2M61PBD |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM476863
(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 |r,wU:16.18,wD:13.14,(12.57,-.99,;11.8,.35,;10.27,.51,;9.95,2.02,;8.61,2.79,;8.61,4.33,;9.95,5.1,;11.28,4.33,;11.28,2.79,;12.42,1.76,;7.28,2.02,;7.28,.48,;5.94,2.79,;4.61,2.02,;3.28,2.79,;1.94,2.02,;1.94,.48,;.61,-.29,;-.72,.48,;-2.06,-.29,;-3.26,.67,;-4.76,.32,;-5.43,-1.06,;-6.96,-1.27,;-7.23,-2.79,;-8.57,-3.56,;-9.9,-2.79,;-11.23,-3.56,;-11.23,-5.1,;-12.57,-4.33,;-12.57,-2.79,;-5.88,-3.52,;-4.76,-2.45,;-3.26,-2.79,;-2.06,-1.83,;3.28,-.29,;4.61,.48,)| 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- | PDB
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| US Patent
| 0.200 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
SHIONOGI & CO., LTD.
US Patent
| Assay 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... |
US Patent US10870660 (2020)
BindingDB Entry DOI: 10.7270/Q2M61PBD |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM476861
(US10870660, Compound II-026)Show SMILES Cn1cc2c(cccc2n1)C(=O)N[C@H]1CC[C@H](CCN2CCc3nc(OCC(F)F)sc3CC2)CC1 |r,wU:16.18,wD:13.14,(12.57,-.99,;11.8,.35,;10.27,.51,;9.95,2.02,;8.61,2.79,;8.61,4.33,;9.95,5.1,;11.28,4.33,;11.28,2.79,;12.42,1.76,;7.28,2.02,;7.28,.48,;5.94,2.79,;4.61,2.02,;3.28,2.79,;1.94,2.02,;1.94,.48,;.61,-.29,;-.72,.48,;-2.06,-.29,;-3.26,.67,;-4.76,.32,;-5.43,-1.06,;-6.96,-1.27,;-7.23,-2.79,;-8.57,-3.56,;-9.9,-2.79,;-11.23,-3.56,;-12.57,-2.79,;-11.23,-5.1,;-5.88,-3.52,;-4.76,-2.45,;-3.26,-2.79,;-2.06,-1.83,;3.28,-.29,;4.61,.48,)| Show InChI InChI=1S/C26H33F2N5O2S/c1-32-15-20-19(3-2-4-21(20)31-32)25(34)29-18-7-5-17(6-8-18)9-12-33-13-10-22-23(11-14-33)36-26(30-22)35-16-24(27)28/h2-4,15,17-18,24H,5-14,16H2,1H3,(H,29,34)/t17-,18- | PDB
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| 0.200 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
SHIONOGI & CO., LTD.
US Patent
| Assay 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... |
US Patent US10870660 (2020)
BindingDB Entry DOI: 10.7270/Q2M61PBD |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM476761
(US10870660, Compound III-037 | US11345716, Compoun...)Show SMILES Cn1cc(CC(=O)N[C@H]2CC[C@H](CCN3CCc4nc(OCC(F)(F)F)sc4CC3)CC2)cn1 |r,wU:11.11,wD:8.7,(13.14,2.84,;11.6,2.84,;10.57,3.99,;9.17,3.36,;7.83,4.13,;6.5,3.36,;6.5,1.82,;5.17,4.13,;3.83,3.36,;2.5,4.13,;1.17,3.36,;1.17,1.82,;-.17,1.05,;-1.5,1.82,;-2.84,1.05,;-4.11,1.92,;-5.58,1.46,;-6.14,.03,;-7.65,-.29,;-7.81,-1.82,;-9.14,-2.59,;-10.48,-1.82,;-11.81,-2.59,;-13.14,-1.82,;-11.81,-4.13,;-13.14,-3.36,;-6.4,-2.45,;-5.37,-1.3,;-3.85,-1.53,;-2.72,-.48,;2.5,1.05,;3.83,1.82,;9.33,1.83,;10.83,1.51,)| Show InChI InChI=1S/C23H32F3N5O2S/c1-30-14-17(13-27-30)12-21(32)28-18-4-2-16(3-5-18)6-9-31-10-7-19-20(8-11-31)34-22(29-19)33-15-23(24,25)26/h13-14,16,18H,2-12,15H2,1H3,(H,28,32)/t16-,18- | PDB
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SHIONOGI & CO., LTD.
US Patent
| Assay 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... |
US Patent US10870660 (2020)
BindingDB Entry DOI: 10.7270/Q2M61PBD |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM476852
(US10870660, Compound III-696 | US11345716, Compoun...)Show SMILES Cc1ncc(CC(=O)N[C@H]2CC[C@H](CCN3CCc4sc(CCC(F)(F)F)nc4C3)CC2)o1 |r,wU:12.12,wD:9.8,(13.15,1.15,;11.61,1.15,;10.71,-.09,;9.24,.38,;9.24,1.93,;7.91,2.69,;6.58,1.93,;6.58,.38,;5.24,2.69,;3.91,1.93,;2.59,2.69,;1.26,1.93,;1.26,.38,;-.08,-.38,;-1.41,.38,;-2.74,-.38,;-2.73,-1.93,;-4.06,-2.69,;-5.39,-1.93,;-6.86,-2.4,;-7.76,-1.15,;-9.3,-1.15,;-10.07,.18,;-11.61,.18,;-12.38,1.51,;-12.38,-1.15,;-13.15,.18,;-6.86,.09,;-5.39,-.38,;-4.06,.38,;2.59,-.38,;3.93,.38,;10.71,2.4,)| Show InChI InChI=1S/C23H31F3N4O2S/c1-15-27-13-18(32-15)12-21(31)28-17-4-2-16(3-5-17)7-10-30-11-8-20-19(14-30)29-22(33-20)6-9-23(24,25)26/h13,16-17H,2-12,14H2,1H3,(H,28,31)/t16-,17- | PDB
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| US Patent
| 0.200 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
SHIONOGI & CO., LTD.
US Patent
| Assay 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... |
US Patent US10870660 (2020)
BindingDB Entry DOI: 10.7270/Q2M61PBD |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM476849
(US10870660, Compound III-666 | US11345716, Compoun...)Show SMILES Cn1cc2c(ccc(F)c2n1)C(=O)N[C@H]1CC[C@H](CCN2CCc3sc(OCC(C)(F)F)nc3C2)CC1 |r,wU:17.19,wD:14.15,(12.11,-2.23,;11.34,-.9,;9.81,-.74,;9.49,.77,;8.15,1.54,;8.15,3.08,;9.49,3.85,;10.82,3.08,;12.16,3.85,;10.82,1.54,;11.97,.51,;6.82,.77,;6.82,-.77,;5.49,1.54,;4.15,.77,;2.82,1.54,;1.49,.77,;1.49,-.77,;.15,-1.54,;-1.18,-.77,;-2.51,-1.54,;-2.5,-3.08,;-3.83,-3.85,;-5.17,-3.08,;-6.63,-3.56,;-7.54,-2.31,;-9.08,-2.31,;-9.85,-.98,;-11.39,-.98,;-10.62,.36,;-12.16,.36,;-12.16,-2.31,;-6.63,-1.06,;-5.17,-1.54,;-3.83,-.77,;2.82,-1.54,;4.15,-.77,)| Show InChI InChI=1S/C26H32F3N5O2S/c1-26(28,29)15-36-25-31-21-14-34(12-10-22(21)37-25)11-9-16-3-5-17(6-4-16)30-24(35)18-7-8-20(27)23-19(18)13-33(2)32-23/h7-8,13,16-17H,3-6,9-12,14-15H2,1-2H3,(H,30,35)/t16-,17- | PDB
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| US Patent
| 0.200 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
SHIONOGI & CO., LTD.
US Patent
| Assay 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... |
US Patent US10870660 (2020)
BindingDB Entry DOI: 10.7270/Q2M61PBD |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM476787
(US10870660, Compound III-199 | US11345716, Compoun...)Show SMILES COc1cc(CC(=O)N[C@H]2CC[C@H](CCN3CCc4nc(OCC(F)(F)F)sc4CC3)OC2)on1 |r| Show InChI InChI=1S/C22H29F3N4O5S/c1-31-20-11-16(34-28-20)10-19(30)26-14-2-3-15(32-12-14)4-7-29-8-5-17-18(6-9-29)35-21(27-17)33-13-22(23,24)25/h11,14-15H,2-10,12-13H2,1H3,(H,26,30)/t14-,15+/m0/s1 | PDB
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| 0.200 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
SHIONOGI & CO., LTD.
US Patent
| Assay 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... |
US Patent US10870660 (2020)
BindingDB Entry DOI: 10.7270/Q2M61PBD |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM476807
(US10870660, Compound III-262 | US11345716, Compoun...)Show SMILES Cc1ncc(CC(=O)N[C@H]2CC[C@](F)(CCN3CCc4nc(OCC(F)(F)F)sc4CC3)CC2)o1 |r,wU:12.13,wD:9.8,12.12,(13.11,2.59,;11.57,2.59,;10.67,1.34,;9.2,1.82,;9.2,3.36,;7.87,4.13,;6.53,3.36,;6.53,1.82,;5.2,4.13,;3.87,3.36,;2.53,4.13,;1.2,3.36,;1.2,1.82,;1.2,.28,;-.13,1.05,;-1.47,1.82,;-2.8,1.05,;-4.07,1.92,;-5.55,1.46,;-6.11,.03,;-7.62,-.29,;-7.78,-1.82,;-9.11,-2.59,;-10.44,-1.82,;-11.78,-2.59,;-11.78,-4.13,;-13.11,-1.82,;-13.11,-3.36,;-6.37,-2.45,;-5.34,-1.3,;-3.82,-1.53,;-2.69,-.48,;2.53,1.05,;3.87,1.82,;10.67,3.84,)| Show InChI InChI=1S/C23H30F4N4O3S/c1-15-28-13-17(34-15)12-20(32)29-16-2-6-22(24,7-3-16)8-11-31-9-4-18-19(5-10-31)35-21(30-18)33-14-23(25,26)27/h13,16H,2-12,14H2,1H3,(H,29,32)/t16-,22+ | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| 0.220 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
SHIONOGI & CO., LTD.
US Patent
| Assay 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... |
US Patent US10870660 (2020)
BindingDB Entry DOI: 10.7270/Q2M61PBD |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM476853
(US10870660, Compound III-697 | US11345716, Compoun...)Show SMILES CN1Cc2c(cccc2C(=O)N[C@H]2CC[C@H](CCN3CCc4sc(CCC(F)(F)F)nc4C3)CC2)C1=O |r,wU:15.16,wD:12.12,(11.84,-2.23,;11.07,-.9,;9.54,-.74,;9.22,.77,;10.55,1.54,;10.55,3.08,;9.22,3.85,;7.88,3.08,;7.88,1.54,;6.55,.77,;6.55,-.77,;5.21,1.54,;3.88,.77,;2.56,1.54,;1.23,.77,;1.23,-.77,;-.1,-1.54,;-1.44,-.77,;-2.77,-1.54,;-2.75,-3.08,;-4.09,-3.85,;-5.42,-3.08,;-6.89,-3.56,;-7.79,-2.31,;-9.33,-2.31,;-10.1,-.98,;-11.64,-.98,;-12.41,.36,;-12.41,-2.31,;-13.18,-.98,;-6.89,-1.06,;-5.42,-1.54,;-4.09,-.77,;2.56,-1.54,;3.9,-.77,;11.69,.51,;13.18,.91,)| Show InChI InChI=1S/C27H33F3N4O2S/c1-33-15-21-19(3-2-4-20(21)26(33)36)25(35)31-18-7-5-17(6-8-18)10-13-34-14-11-23-22(16-34)32-24(37-23)9-12-27(28,29)30/h2-4,17-18H,5-16H2,1H3,(H,31,35)/t17-,18- | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| 0.230 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
SHIONOGI & CO., LTD.
US Patent
| Assay 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... |
US Patent US10870660 (2020)
BindingDB Entry DOI: 10.7270/Q2M61PBD |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM476796
(US10870660, Compound III-244 | US11345716, Compoun...)Show SMILES Cn1cc2c(cccc2n1)C(=O)N[C@H]1CC[C@H](CCN2CCc3nc(OC4CC(F)(F)C4)sc3CC2)CC1 |r,wU:16.18,wD:13.14,(12.85,-1.57,;12.08,-.23,;10.54,-.07,;10.22,1.44,;8.89,2.21,;8.89,3.75,;10.22,4.52,;11.56,3.75,;11.56,2.21,;12.7,1.18,;7.56,1.44,;7.56,-.1,;6.22,2.21,;4.89,1.44,;3.56,2.21,;2.22,1.44,;2.22,-.1,;.89,-.87,;-.45,-.1,;-1.78,-.87,;-3.05,-.01,;-4.52,-.46,;-5.09,-1.89,;-6.59,-2.21,;-6.75,-3.75,;-8.09,-4.52,;-9.42,-3.75,;-9.82,-2.26,;-11.31,-2.66,;-12.85,-2.66,;-12.4,-1.57,;-10.91,-4.14,;-5.35,-4.37,;-4.32,-3.23,;-2.79,-3.46,;-1.66,-2.41,;3.56,-.87,;4.89,-.1,)| Show InChI InChI=1S/C28H35F2N5O2S/c1-34-17-22-21(3-2-4-23(22)33-34)26(36)31-19-7-5-18(6-8-19)9-12-35-13-10-24-25(11-14-35)38-27(32-24)37-20-15-28(29,30)16-20/h2-4,17-20H,5-16H2,1H3,(H,31,36)/t18-,19- | PDB
UniProtKB/SwissProt
antibodypedia
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AffyNet
| PC cid
PC sid
UniChem
| US Patent
| 0.240 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
SHIONOGI & CO., LTD.
US Patent
| Assay 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... |
US Patent US10870660 (2020)
BindingDB Entry DOI: 10.7270/Q2M61PBD |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM476819
(US10870660, Compound III-441 | US11345716, Compoun...)Show SMILES Cn1cc2c(cccc2n1)C(=O)N[C@H]1CC[C@H](CCN2CCc3sc(OCC(C)(F)F)nc3C2)CC1 |r,wU:16.18,wD:13.14,(12.42,-2.23,;11.65,-.9,;10.12,-.74,;9.8,.77,;8.47,1.54,;8.47,3.08,;9.8,3.85,;11.13,3.08,;11.13,1.54,;12.28,.51,;7.13,.77,;7.13,-.77,;5.8,1.54,;4.47,.77,;3.13,1.54,;1.8,.77,;1.8,-.77,;.47,-1.54,;-.87,-.77,;-2.2,-1.54,;-2.2,-3.08,;-3.54,-3.85,;-4.87,-3.08,;-6.33,-3.56,;-7.24,-2.31,;-8.78,-2.31,;-9.55,-.98,;-11.09,-.98,;-11.86,.36,;-12.42,-1.75,;-11.09,-2.52,;-6.33,-1.06,;-4.87,-1.54,;-3.54,-.77,;3.13,-1.54,;4.47,-.77,)| Show InChI InChI=1S/C26H33F2N5O2S/c1-26(27,28)16-35-25-30-22-15-33(13-11-23(22)36-25)12-10-17-6-8-18(9-7-17)29-24(34)19-4-3-5-21-20(19)14-32(2)31-21/h3-5,14,17-18H,6-13,15-16H2,1-2H3,(H,29,34)/t17-,18- | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| 0.240 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
SHIONOGI & CO., LTD.
US Patent
| Assay 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... |
US Patent US10870660 (2020)
BindingDB Entry DOI: 10.7270/Q2M61PBD |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM476917
(US10870660, Compound II-055)Show SMILES Cc1ncc(CC(=O)N[C@H]2CC[C@H](CCN3CCc4ccc(CCC(F)(F)F)nc4CC3)CC2)s1 |r,wU:12.12,wD:9.8,(13.46,1.84,;11.92,1.84,;11.01,.6,;9.55,1.07,;9.55,2.61,;8.22,3.38,;6.88,2.61,;6.88,1.07,;5.55,3.38,;4.22,2.61,;2.88,3.38,;1.55,2.61,;1.55,1.07,;.21,.3,;-1.12,1.07,;-2.45,.3,;-2.34,-1.23,;-3.47,-2.28,;-4.99,-2.05,;-5.76,-3.38,;-7.3,-3.38,;-8.07,-2.05,;-9.61,-2.05,;-10.38,-.72,;-11.92,-.72,;-12.69,.62,;-12.69,-2.05,;-13.46,-.72,;-7.3,-.72,;-5.76,-.72,;-5.2,.72,;-3.73,1.17,;2.88,.3,;4.22,1.07,;11.01,3.09,)| Show InChI InChI=1S/C26H35F3N4OS/c1-18-30-17-23(35-18)16-25(34)32-21-5-2-19(3-6-21)9-13-33-14-10-20-4-7-22(8-12-26(27,28)29)31-24(20)11-15-33/h4,7,17,19,21H,2-3,5-6,8-16H2,1H3,(H,32,34)/t19-,21- | PDB
UniProtKB/SwissProt
antibodypedia
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AffyNet
| PC cid
PC sid
UniChem
| US Patent
| 0.240 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
SHIONOGI & CO., LTD.
US Patent
| Assay 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... |
US Patent US10870660 (2020)
BindingDB Entry DOI: 10.7270/Q2M61PBD |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM476715
(US10870660, Compound III-008)Show SMILES Cc1ncc(CC(=O)N[C@H]2CC[C@H](CCN3CCc4cc(C)c(OCC(F)F)nc4CC3)OC2)s1 |r| Show InChI InChI=1S/C25H34F2N4O3S/c1-16-11-18-5-8-31(10-7-22(18)30-25(16)34-15-23(26)27)9-6-20-4-3-19(14-33-20)29-24(32)12-21-13-28-17(2)35-21/h11,13,19-20,23H,3-10,12,14-15H2,1-2H3,(H,29,32)/t19-,20+/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
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| PC cid
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UniChem
| US Patent
| 0.25 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
SHIONOGI & CO., LTD.
US Patent
| Assay 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... |
US Patent US10870660 (2020)
BindingDB Entry DOI: 10.7270/Q2M61PBD |
More data for this
Ligand-Target Pair | |
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