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Patent code US9598387

Compile Data Set for Download or QSAR

Found 260 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/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
pHTemp
°C
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM301790
PNG
( N-(4-(4-(2,3-Dichlorophenyl)piperazin-1-yl)butyl)...)
Show SMILES Clc1cccc(N2CCN(CCCCNC(=O)N3CCN(CC3)c3ccccc3)CC2)c1Cl
Show InChI InChI=1S/C25H33Cl2N5O/c26-22-9-6-10-23(24(22)27)31-15-13-29(14-16-31)12-5-4-11-28-25(33)32-19-17-30(18-20-32)21-7-2-1-3-8-21/h1-3,6-10H,4-5,11-20H2,(H,28,33)
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0.390n/an/an/an/an/an/an/an/a



Southern Research Institute

US Patent


Assay Description
The affinities of the target compounds were determined using radioligand binding experiments. All radioligand binding experiments were performed acco...


US Patent US9598387 (2017)

More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM301861
PNG
(N-(4-(4-(2,3-Dichlorophenyl)piperazin-1-yl)butyl)-...)
Show SMILES Clc1cccc(N2CCN(CCCCNC(=O)N3CCC(CC3)c3ccccc3)CC2)c1Cl
Show InChI InChI=1S/C26H34Cl2N4O/c27-23-9-6-10-24(25(23)28)31-19-17-30(18-20-31)14-5-4-13-29-26(33)32-15-11-22(12-16-32)21-7-2-1-3-8-21/h1-3,6-10,22H,4-5,11-20H2,(H,29,33)
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1.90n/an/an/an/an/an/an/an/a



Southern Research Institute

US Patent


Assay Description
The affinities of the target compounds were determined using radioligand binding experiments. All radioligand binding experiments were performed acco...


US Patent US9598387 (2017)

More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM301779
PNG
(4-Phenyl-N-(4-(4-phenylpiperazin-1-yl)butyl)pipera...)
Show SMILES O=C(NCCCCN1CCN(CC1)c1ccccc1)N1CCN(CC1)c1ccccc1
Show InChI InChI=1S/C25H35N5O/c31-25(30-21-19-29(20-22-30)24-11-5-2-6-12-24)26-13-7-8-14-27-15-17-28(18-16-27)23-9-3-1-4-10-23/h1-6,9-12H,7-8,13-22H2,(H,26,31)
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2n/an/an/an/an/an/an/an/a



Southern Research Institute

US Patent


Assay Description
The affinities of the target compounds were determined using radioligand binding experiments. All radioligand binding experiments were performed acco...


US Patent US9598387 (2017)

More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM301856
PNG
(N-(4-(4-(2-(tert-Butyl)-6-(trifluoromethyl)pyrimid...)
Show SMILES CC(C)(C)c1nc(cc(n1)C(F)(F)F)N1CCN(CCCCNC(=O)N2CCc3ccccc3CC2)CC1
Show InChI InChI=1S/C28H39F3N6O/c1-27(2,3)25-33-23(28(29,30)31)20-24(34-25)36-18-16-35(17-19-36)13-7-6-12-32-26(38)37-14-10-21-8-4-5-9-22(21)11-15-37/h4-5,8-9,20H,6-7,10-19H2,1-3H3,(H,32,38)
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2.30n/an/an/an/an/an/an/an/a



Southern Research Institute

US Patent


Assay Description
The affinities of the target compounds were determined using radioligand binding experiments. All radioligand binding experiments were performed acco...


US Patent US9598387 (2017)

More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM301854
PNG
(N-(4-(4-(2-(tert-Butyl)-6-(trifluoromethyl)pyrimid...)
Show SMILES COc1ccc2CN(Cc2c1)C(=O)NCCCCN1CCN(CC1)c1cc(nc(n1)C(C)(C)C)C(F)(F)F
Show InChI InChI=1S/C27H37F3N6O2/c1-26(2,3)24-32-22(27(28,29)30)16-23(33-24)35-13-11-34(12-14-35)10-6-5-9-31-25(37)36-17-19-7-8-21(38-4)15-20(19)18-36/h7-8,15-16H,5-6,9-14,17-18H2,1-4H3,(H,31,37)
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2.30n/an/an/an/an/an/an/an/a



Southern Research Institute

US Patent


Assay Description
The affinities of the target compounds were determined using radioligand binding experiments. All radioligand binding experiments were performed acco...


US Patent US9598387 (2017)

More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM301845
PNG
(N-(4-(4-(2-(tert-Butyl)-6-(trifluoromethyl)pyrimid...)
Show SMILES CC(C)(C)c1nc(cc(n1)C(F)(F)F)N1CCN(CCCCNC(=O)N2CCN(CC2)c2ccncc2)CC1
Show InChI InChI=1S/C27H39F3N8O/c1-26(2,3)24-33-22(27(28,29)30)20-23(34-24)37-14-12-35(13-15-37)11-5-4-8-32-25(39)38-18-16-36(17-19-38)21-6-9-31-10-7-21/h6-7,9-10,20H,4-5,8,11-19H2,1-3H3,(H,32,39)
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2.60n/an/an/an/an/an/an/an/a



Southern Research Institute

US Patent


Assay Description
The affinities of the target compounds were determined using radioligand binding experiments. All radioligand binding experiments were performed acco...


US Patent US9598387 (2017)

More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM301793
PNG
(N-(4-(4-(2-(tert-Butyl)-6-methylpyrimidin-4-yl)pip...)
Show SMILES Cc1cc(nc(n1)C(C)(C)C)N1CCN(CCCCNC(=O)N2CCN(CC2)c2ccccc2)CC1
Show InChI InChI=1S/C28H43N7O/c1-23-22-25(31-26(30-23)28(2,3)4)34-16-14-32(15-17-34)13-9-8-12-29-27(36)35-20-18-33(19-21-35)24-10-6-5-7-11-24/h5-7,10-11,22H,8-9,12-21H2,1-4H3,(H,29,36)
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2.70n/an/an/an/an/an/an/an/a



Southern Research Institute

US Patent


Assay Description
The affinities of the target compounds were determined using radioligand binding experiments. All radioligand binding experiments were performed acco...


US Patent US9598387 (2017)

More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM301814
PNG
(N-(4-(4-(2-(tert-Butyl)-6-(trifluoromethyl)pyrimid...)
Show SMILES CC(C)(C)c1nc(cc(n1)C(F)(F)F)N1CCN(CCCCNC(=O)N2CCN(CC2)c2ccccc2)CC1
Show InChI InChI=1S/C28H40F3N7O/c1-27(2,3)25-33-23(28(29,30)31)21-24(34-25)37-15-13-35(14-16-37)12-8-7-11-32-26(39)38-19-17-36(18-20-38)22-9-5-4-6-10-22/h4-6,9-10,21H,7-8,11-20H2,1-3H3,(H,32,39)
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2.70n/an/an/an/an/an/an/an/a



Southern Research Institute

US Patent


Assay Description
The affinities of the target compounds were determined using radioligand binding experiments. All radioligand binding experiments were performed acco...


US Patent US9598387 (2017)

More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM301869
PNG
( N-(4-(4-(2-(tert-Butyl)-6-(trifluoromethyl)pyrimi...)
Show SMILES CC(C)(C)c1nc(cc(n1)C(F)(F)F)N1CCN(CCCCNC(=O)N2CCc3[nH]c4ccccc4c3C2)CC1
Show InChI InChI=1S/C29H38F3N7O/c1-28(2,3)26-35-24(29(30,31)32)18-25(36-26)38-16-14-37(15-17-38)12-7-6-11-33-27(40)39-13-10-23-21(19-39)20-8-4-5-9-22(20)34-23/h4-5,8-9,18,34H,6-7,10-17,19H2,1-3H3,(H,33,40)
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3n/an/an/an/an/an/an/an/a



Southern Research Institute

US Patent


Assay Description
The affinities of the target compounds were determined using radioligand binding experiments. All radioligand binding experiments were performed acco...


US Patent US9598387 (2017)

More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM301852
PNG
(N-(4-(4-(2-(tert-Butyl)-6-(trifluoromethyl)pyrimid...)
Show SMILES CC(C)(C)c1nc(cc(n1)C(F)(F)F)N1CCN(CCCCNC(=O)N2CC(C2)c2ccncc2)CC1
Show InChI InChI=1S/C26H36F3N7O/c1-25(2,3)23-32-21(26(27,28)29)16-22(33-23)35-14-12-34(13-15-35)11-5-4-8-31-24(37)36-17-20(18-36)19-6-9-30-10-7-19/h6-7,9-10,16,20H,4-5,8,11-15,17-18H2,1-3H3,(H,31,37)
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3.5n/an/an/an/an/an/an/an/a



Southern Research Institute

US Patent


Assay Description
The affinities of the target compounds were determined using radioligand binding experiments. All radioligand binding experiments were performed acco...


US Patent US9598387 (2017)

More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM301792
PNG
(N-(4-(4-(3-Cyano-5-(trifluoromethyl)phenyl)piperaz...)
Show SMILES FC(F)(F)c1cc(cc(c1)N1CCN(CCCCNC(=O)N2CCN(CC2)c2ccccc2)CC1)C#N
Show InChI InChI=1S/C27H33F3N6O/c28-27(29,30)23-18-22(21-31)19-25(20-23)35-12-10-33(11-13-35)9-5-4-8-32-26(37)36-16-14-34(15-17-36)24-6-2-1-3-7-24/h1-3,6-7,18-20H,4-5,8-17H2,(H,32,37)
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4.10n/an/an/an/an/an/an/an/a



Southern Research Institute

US Patent


Assay Description
The affinities of the target compounds were determined using radioligand binding experiments. All radioligand binding experiments were performed acco...


US Patent US9598387 (2017)

More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50057762
PNG
(CHEMBL3323011 | US9598387, Compound 113)
Show SMILES CC(C)(C)c1nc(cc(n1)C(F)(F)F)N1CCN(CCCCNC(=O)c2cn3ccccc3n2)CC1
Show InChI InChI=1S/C25H32F3N7O/c1-24(2,3)23-31-19(25(26,27)28)16-21(32-23)34-14-12-33(13-15-34)10-7-5-9-29-22(36)18-17-35-11-6-4-8-20(35)30-18/h4,6,8,11,16-17H,5,7,9-10,12-15H2,1-3H3,(H,29,36)
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4.20n/an/an/an/an/an/an/an/a



Southern Research Institute

US Patent


Assay Description
The affinities of the target compounds were determined using radioligand binding experiments. All radioligand binding experiments were performed acco...


US Patent US9598387 (2017)

More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM301844
PNG
(N-(4-(4-(2-(tert-Butyl)-6-(trifluoromethyl)pyrimid...)
Show SMILES CC(C)(C)c1nc(cc(n1)C(F)(F)F)N1CCN(CCCCNC(=O)N2CCN(CC2)c2cccnc2)CC1
Show InChI InChI=1S/C27H39F3N8O/c1-26(2,3)24-33-22(27(28,29)30)19-23(34-24)37-13-11-35(12-14-37)10-5-4-9-32-25(39)38-17-15-36(16-18-38)21-7-6-8-31-20-21/h6-8,19-20H,4-5,9-18H2,1-3H3,(H,32,39)
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5.90n/an/an/an/an/an/an/an/a



Southern Research Institute

US Patent


Assay Description
The affinities of the target compounds were determined using radioligand binding experiments. All radioligand binding experiments were performed acco...


US Patent US9598387 (2017)

More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM301866
PNG
(N-(4-(4-(2-(tert-Butyl)-6-methylpyrimidin-4-yl)pip...)
Show SMILES Cc1cc(nc(n1)C(C)(C)C)N1CCN(CCCCNC(=O)N2CCC(CC2)n2c3ccccc3[nH]c2=O)CC1
Show InChI InChI=1S/C30H44N8O2/c1-22-21-26(34-27(32-22)30(2,3)4)36-19-17-35(18-20-36)14-8-7-13-31-28(39)37-15-11-23(12-16-37)38-25-10-6-5-9-24(25)33-29(38)40/h5-6,9-10,21,23H,7-8,11-20H2,1-4H3,(H,31,39)(H,33,40)
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7.30n/an/an/an/an/an/an/an/a



Southern Research Institute

US Patent


Assay Description
The affinities of the target compounds were determined using radioligand binding experiments. All radioligand binding experiments were performed acco...


US Patent US9598387 (2017)

More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM301843
PNG
(N-(4-(4-(2-(tert-Butyl)-6-(trifluoromethyl)pyrimid...)
Show SMILES CC(C)(C)c1nc(cc(n1)C(F)(F)F)N1CCN(CCCCNC(=O)N2CCN(CC2)c2ccccn2)CC1
Show InChI InChI=1S/C27H39F3N8O/c1-26(2,3)24-33-21(27(28,29)30)20-23(34-24)37-14-12-35(13-15-37)11-7-6-10-32-25(39)38-18-16-36(17-19-38)22-8-4-5-9-31-22/h4-5,8-9,20H,6-7,10-19H2,1-3H3,(H,32,39)
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8n/an/an/an/an/an/an/an/a



Southern Research Institute

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Assay Description
The affinities of the target compounds were determined using radioligand binding experiments. All radioligand binding experiments were performed acco...


US Patent US9598387 (2017)

More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50057763
PNG
(CHEMBL3323016 | US9598387, Compound 115)
Show SMILES CC(C)(C)c1nc(cc(n1)C(F)(F)F)N1CCN(CCCCNC(=O)c2cn3ccncc3n2)CC1
Show InChI InChI=1S/C24H31F3N8O/c1-23(2,3)22-31-18(24(25,26)27)14-19(32-22)34-12-10-33(11-13-34)8-5-4-6-29-21(36)17-16-35-9-7-28-15-20(35)30-17/h7,9,14-16H,4-6,8,10-13H2,1-3H3,(H,29,36)
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8n/an/an/an/an/an/an/an/a



Southern Research Institute

US Patent


Assay Description
The affinities of the target compounds were determined using radioligand binding experiments. All radioligand binding experiments were performed acco...


US Patent US9598387 (2017)

More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50057777
PNG
(CHEMBL3323010 | US9598387, Compound 112)
Show SMILES CC(C)(C)c1nc(cc(n1)N1CCN(CCCCNC(=O)c2cn3ccccc3n2)CC1)C1CC1
Show InChI InChI=1S/C27H37N7O/c1-27(2,3)26-30-21(20-9-10-20)18-24(31-26)33-16-14-32(15-17-33)12-7-5-11-28-25(35)22-19-34-13-6-4-8-23(34)29-22/h4,6,8,13,18-20H,5,7,9-12,14-17H2,1-3H3,(H,28,35)
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8.40n/an/an/an/an/an/an/an/a



Southern Research Institute

US Patent


Assay Description
The affinities of the target compounds were determined using radioligand binding experiments. All radioligand binding experiments were performed acco...


US Patent US9598387 (2017)

More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM301847
PNG
(N-(4-(4-(2-(tert-Butyl)-6-(trifluoromethyl)pyrimid...)
Show SMILES CC(C)(C)c1nc(cc(n1)C(F)(F)F)N1CCN(CCCCNC(=O)N2CCN(CC2)c2cnccn2)CC1
Show InChI InChI=1S/C26H38F3N9O/c1-25(2,3)23-33-20(26(27,28)29)18-21(34-23)36-12-10-35(11-13-36)9-5-4-6-32-24(39)38-16-14-37(15-17-38)22-19-30-7-8-31-22/h7-8,18-19H,4-6,9-17H2,1-3H3,(H,32,39)
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8.60n/an/an/an/an/an/an/an/a



Southern Research Institute

US Patent


Assay Description
The affinities of the target compounds were determined using radioligand binding experiments. All radioligand binding experiments were performed acco...


US Patent US9598387 (2017)

More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM301879
PNG
(N-(4-(4-(2-(tert-Butyl)-6-(trifluoromethyl)pyrimid...)
Show SMILES CCN1CCN(CC1)C(=O)NCCCCN1CCN(CC1)c1cc(nc(n1)C(C)(C)C)C(F)(F)F
Show InChI InChI=1S/C24H40F3N7O/c1-5-31-10-16-34(17-11-31)22(35)28-8-6-7-9-32-12-14-33(15-13-32)20-18-19(24(25,26)27)29-21(30-20)23(2,3)4/h18H,5-17H2,1-4H3,(H,28,35)
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8.60n/an/an/an/an/an/an/an/a



Southern Research Institute

US Patent


Assay Description
The affinities of the target compounds were determined using radioligand binding experiments. All radioligand binding experiments were performed acco...


US Patent US9598387 (2017)

More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM301840
PNG
(N-(4-(4-(2-(tert-Butyl)-6-(trifluoromethyl)pyrimid...)
Show SMILES CC(C)(C)c1nc(cc(n1)C(F)(F)F)N1CCN(CCCCNC(=O)N2CCN(CC2)c2cccc(c2)C#N)CC1
Show InChI InChI=1S/C29H39F3N8O/c1-28(2,3)26-35-24(29(30,31)32)20-25(36-26)39-13-11-37(12-14-39)10-5-4-9-34-27(41)40-17-15-38(16-18-40)23-8-6-7-22(19-23)21-33/h6-8,19-20H,4-5,9-18H2,1-3H3,(H,34,41)
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8.70n/an/an/an/an/an/an/an/a



Southern Research Institute

US Patent


Assay Description
The affinities of the target compounds were determined using radioligand binding experiments. All radioligand binding experiments were performed acco...


US Patent US9598387 (2017)

More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50057779
PNG
(CHEMBL3323008 | US9598387, Compound 111)
Show SMILES Cc1cc(nc(n1)C(C)(C)C)N1CCN(CCCCNC(=O)c2cn3ccccc3n2)CC1
Show InChI InChI=1S/C25H35N7O/c1-19-17-22(29-24(27-19)25(2,3)4)31-15-13-30(14-16-31)11-8-6-10-26-23(33)20-18-32-12-7-5-9-21(32)28-20/h5,7,9,12,17-18H,6,8,10-11,13-16H2,1-4H3,(H,26,33)
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9.30n/an/an/an/an/an/an/an/a



Southern Research Institute

US Patent


Assay Description
The affinities of the target compounds were determined using radioligand binding experiments. All radioligand binding experiments were performed acco...


US Patent US9598387 (2017)

More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM301918
PNG
(N-(4-(4-(2-(tert-Butyl)-6-(trifluoromethyl)pyrimid...)
Show SMILES CC(C)(C)c1nc(cc(n1)C(F)(F)F)N1CCN(CCCCNC(=O)C2CCC(CC2)c2ccccc2)CC1
Show InChI InChI=1S/C30H42F3N5O/c1-29(2,3)28-35-25(30(31,32)33)21-26(36-28)38-19-17-37(18-20-38)16-8-7-15-34-27(39)24-13-11-23(12-14-24)22-9-5-4-6-10-22/h4-6,9-10,21,23-24H,7-8,11-20H2,1-3H3,(H,34,39)
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9.40n/an/an/an/an/an/an/an/a



Southern Research Institute

US Patent


Assay Description
The affinities of the target compounds were determined using radioligand binding experiments. All radioligand binding experiments were performed acco...


US Patent US9598387 (2017)

More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM301870
PNG
(N-(4-(4-(2,6-Di-tert-butylpyrimidin-4-yl)piperazin...)
Show SMILES CC(C)(C)c1cc(nc(n1)C(C)(C)C)N1CCN(CCCCNC(=O)N2CCc3[nH]c4ccccc4c3C2)CC1
Show InChI InChI=1S/C32H47N7O/c1-31(2,3)27-21-28(36-29(35-27)32(4,5)6)38-19-17-37(18-20-38)15-10-9-14-33-30(40)39-16-13-26-24(22-39)23-11-7-8-12-25(23)34-26/h7-8,11-12,21,34H,9-10,13-20,22H2,1-6H3,(H,33,40)
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9.5n/an/an/an/an/an/an/an/a



Southern Research Institute

US Patent


Assay Description
The affinities of the target compounds were determined using radioligand binding experiments. All radioligand binding experiments were performed acco...


US Patent US9598387 (2017)

More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM301881
PNG
(N-(4-(4-(2-(tert-Butyl)-6-(trifluoromethyl)pyrimid...)
Show SMILES CC(C)N1CCN(CC1)C(=O)NCCCCN1CCN(CC1)c1cc(nc(n1)C(C)C)C(F)(F)F
Show InChI InChI=1S/C24H40F3N7O/c1-18(2)22-29-20(24(25,26)27)17-21(30-22)33-11-9-31(10-12-33)8-6-5-7-28-23(35)34-15-13-32(14-16-34)19(3)4/h17-19H,5-16H2,1-4H3,(H,28,35)
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9.60n/an/an/an/an/an/an/an/a



Southern Research Institute

US Patent


Assay Description
The affinities of the target compounds were determined using radioligand binding experiments. All radioligand binding experiments were performed acco...


US Patent US9598387 (2017)

More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM301824
PNG
(4-Phenyl-N-(4-(4-(quinolin-4-yl)piperazin-1-yl)but...)
Show SMILES O=C(NCCCCN1CCN(CC1)c1ccnc2ccccc12)N1CCN(CC1)c1ccccc1
Show InChI InChI=1S/C28H36N6O/c35-28(34-22-20-32(21-23-34)24-8-2-1-3-9-24)30-13-6-7-15-31-16-18-33(19-17-31)27-12-14-29-26-11-5-4-10-25(26)27/h1-5,8-12,14H,6-7,13,15-23H2,(H,30,35)
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9.80n/an/an/an/an/an/an/an/a



Southern Research Institute

US Patent


Assay Description
The affinities of the target compounds were determined using radioligand binding experiments. All radioligand binding experiments were performed acco...


US Patent US9598387 (2017)

More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM301878
PNG
(N-(4-(4-(2-(tert-Butyl)-6-(trifluoromethyl)pyrimid...)
Show SMILES CN1CCN(CC1)C(=O)NCCCCN1CCN(CC1)c1cc(nc(n1)C(C)(C)C)C(F)(F)F
Show InChI InChI=1S/C23H38F3N7O/c1-22(2,3)20-28-18(23(24,25)26)17-19(29-20)32-15-11-31(12-16-32)8-6-5-7-27-21(34)33-13-9-30(4)10-14-33/h17H,5-16H2,1-4H3,(H,27,34)
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9.80n/an/an/an/an/an/an/an/a



Southern Research Institute

US Patent


Assay Description
The affinities of the target compounds were determined using radioligand binding experiments. All radioligand binding experiments were performed acco...


US Patent US9598387 (2017)

More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM301890
PNG
(N-(4-(4-(2-(tert-Butyl)-6-(trifluoromethyl)pyrimid...)
Show SMILES CC(C)(C)c1nc(cc(n1)C(F)(F)F)N1CCN(CCCCNC(=O)N2CCC(CC2)N2CCCCC2)CC1
Show InChI InChI=1S/C28H46F3N7O/c1-27(2,3)25-33-23(28(29,30)31)21-24(34-25)37-19-17-35(18-20-37)12-8-5-11-32-26(39)38-15-9-22(10-16-38)36-13-6-4-7-14-36/h21-22H,4-20H2,1-3H3,(H,32,39)
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9.90n/an/an/an/an/an/an/an/a



Southern Research Institute

US Patent


Assay Description
The affinities of the target compounds were determined using radioligand binding experiments. All radioligand binding experiments were performed acco...


US Patent US9598387 (2017)

More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50057767
PNG
(CHEMBL3323017 | US9598387, Compound 116)
Show SMILES CC(C)(C)c1nc(cc(n1)C(F)(F)F)N1CCN(CCCCNC(=O)c2cn3nc(Cl)ccc3n2)CC1
Show InChI InChI=1S/C24H30ClF3N8O/c1-23(2,3)22-31-17(24(26,27)28)14-20(32-22)35-12-10-34(11-13-35)9-5-4-8-29-21(37)16-15-36-19(30-16)7-6-18(25)33-36/h6-7,14-15H,4-5,8-13H2,1-3H3,(H,29,37)
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10.2n/an/an/an/an/an/an/an/a



Southern Research Institute

US Patent


Assay Description
The affinities of the target compounds were determined using radioligand binding experiments. All radioligand binding experiments were performed acco...


US Patent US9598387 (2017)

More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM301862
PNG
(N-(4-(4-(2-(tert-Butyl)-6-(trifluoromethyl)pyrimid...)
Show SMILES CC(C)(C)c1nc(cc(n1)C(F)(F)F)N1CCN(CCCCNC(=O)N2CCC(CC2)c2ccccc2)CC1
Show InChI InChI=1S/C29H41F3N6O/c1-28(2,3)26-34-24(29(30,31)32)21-25(35-26)37-19-17-36(18-20-37)14-8-7-13-33-27(39)38-15-11-23(12-16-38)22-9-5-4-6-10-22/h4-6,9-10,21,23H,7-8,11-20H2,1-3H3,(H,33,39)
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11n/an/an/an/an/an/an/an/a



Southern Research Institute

US Patent


Assay Description
The affinities of the target compounds were determined using radioligand binding experiments. All radioligand binding experiments were performed acco...


US Patent US9598387 (2017)

More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM301835
PNG
(N-(4-(4-(2-(tert-Butyl)-6-(trifluoromethyl)pyrimid...)
Show SMILES COc1ccc(cc1)N1CCN(CC1)C(=O)NCCCCN1CCN(CC1)c1cc(nc(n1)C(C)(C)C)C(F)(F)F
Show InChI InChI=1S/C29H42F3N7O2/c1-28(2,3)26-34-24(29(30,31)32)21-25(35-26)38-15-13-36(14-16-38)12-6-5-11-33-27(40)39-19-17-37(18-20-39)22-7-9-23(41-4)10-8-22/h7-10,21H,5-6,11-20H2,1-4H3,(H,33,40)
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11.6n/an/an/an/an/an/an/an/a



Southern Research Institute

US Patent


Assay Description
The affinities of the target compounds were determined using radioligand binding experiments. All radioligand binding experiments were performed acco...


US Patent US9598387 (2017)

More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50057768
PNG
(CHEMBL3323015 | US9598387, Compound 114)
Show SMILES CC(C)(C)c1nc(cc(n1)C(F)(F)F)N1CCN(CCCCNC(=O)c2cn3cccnc3n2)CC1
Show InChI InChI=1S/C24H31F3N8O/c1-23(2,3)21-31-18(24(25,26)27)15-19(32-21)34-13-11-33(12-14-34)9-5-4-7-28-20(36)17-16-35-10-6-8-29-22(35)30-17/h6,8,10,15-16H,4-5,7,9,11-14H2,1-3H3,(H,28,36)
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11.8n/an/an/an/an/an/an/an/a



Southern Research Institute

US Patent


Assay Description
The affinities of the target compounds were determined using radioligand binding experiments. All radioligand binding experiments were performed acco...


US Patent US9598387 (2017)

More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM301853
PNG
(N-(4-(4-(2-(tert-Butyl)-6-(trifluoromethyl)pyrimid...)
Show SMILES CC(C)(C)c1nc(cc(n1)C(F)(F)F)N1CCN(CCCCNC(=O)N2Cc3ccccc3C2)CC1
Show InChI InChI=1S/C26H35F3N6O/c1-25(2,3)23-31-21(26(27,28)29)16-22(32-23)34-14-12-33(13-15-34)11-7-6-10-30-24(36)35-17-19-8-4-5-9-20(19)18-35/h4-5,8-9,16H,6-7,10-15,17-18H2,1-3H3,(H,30,36)
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12.2n/an/an/an/an/an/an/an/a



Southern Research Institute

US Patent


Assay Description
The affinities of the target compounds were determined using radioligand binding experiments. All radioligand binding experiments were performed acco...


US Patent US9598387 (2017)

More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM301848
PNG
( N-(4-(4-(2-(tert-Butyl)-6-(trifluoromethyl)pyrimi...)
Show SMILES CC(C)(C)c1nc(cc(n1)C(F)(F)F)N1CCN(CCCCNC(=O)N2CCN(CC2)c2ccnc3ccccc23)CC1
Show InChI InChI=1S/C31H41F3N8O/c1-30(2,3)28-37-26(31(32,33)34)22-27(38-28)41-16-14-39(15-17-41)13-7-6-11-36-29(43)42-20-18-40(19-21-42)25-10-12-35-24-9-5-4-8-23(24)25/h4-5,8-10,12,22H,6-7,11,13-21H2,1-3H3,(H,36,43)
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12.7n/an/an/an/an/an/an/an/a



Southern Research Institute

US Patent


Assay Description
The affinities of the target compounds were determined using radioligand binding experiments. All radioligand binding experiments were performed acco...


US Patent US9598387 (2017)

More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM301849
PNG
(N-(4-(4-(2-(tert-Butyl)-6-(trifluoromethyl)pyrimid...)
Show SMILES CC(C)(C)c1nc(cc(n1)C(F)(F)F)N1CCN(CCCCNC(=O)N2CCN(CC2)C2CC2)CC1
Show InChI InChI=1S/C25H40F3N7O/c1-24(2,3)22-30-20(25(26,27)28)18-21(31-22)34-12-10-32(11-13-34)9-5-4-8-29-23(36)35-16-14-33(15-17-35)19-6-7-19/h18-19H,4-17H2,1-3H3,(H,29,36)
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12.8n/an/an/an/an/an/an/an/a



Southern Research Institute

US Patent


Assay Description
The affinities of the target compounds were determined using radioligand binding experiments. All radioligand binding experiments were performed acco...


US Patent US9598387 (2017)

More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM301834
PNG
(N-(4-(4-(2-(tert-Butyl)-6-(trifluoromethyl)pyrimid...)
Show SMILES COc1cccc(c1)N1CCN(CC1)C(=O)NCCCCN1CCN(CC1)c1cc(nc(n1)C(C)(C)C)C(F)(F)F
Show InChI InChI=1S/C29H42F3N7O2/c1-28(2,3)26-34-24(29(30,31)32)21-25(35-26)38-14-12-36(13-15-38)11-6-5-10-33-27(40)39-18-16-37(17-19-39)22-8-7-9-23(20-22)41-4/h7-9,20-21H,5-6,10-19H2,1-4H3,(H,33,40)
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13n/an/an/an/an/an/an/an/a



Southern Research Institute

US Patent


Assay Description
The affinities of the target compounds were determined using radioligand binding experiments. All radioligand binding experiments were performed acco...


US Patent US9598387 (2017)

More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM301846
PNG
(N-(4-(4-(2-(tert-Butyl)-6-(trifluoromethyl)pyrimid...)
Show SMILES CC(C)(C)c1nc(cc(n1)C(F)(F)F)N1CCN(CCCCNC(=O)N2CCN(CC2)c2ncccn2)CC1
Show InChI InChI=1S/C26H38F3N9O/c1-25(2,3)22-33-20(26(27,28)29)19-21(34-22)36-13-11-35(12-14-36)10-5-4-7-32-24(39)38-17-15-37(16-18-38)23-30-8-6-9-31-23/h6,8-9,19H,4-5,7,10-18H2,1-3H3,(H,32,39)
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13.7n/an/an/an/an/an/an/an/a



Southern Research Institute

US Patent


Assay Description
The affinities of the target compounds were determined using radioligand binding experiments. All radioligand binding experiments were performed acco...


US Patent US9598387 (2017)

More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM301883
PNG
(N-(4-(4-(2-(tert-Butyl)-6-(trifluoromethyl)pyrimid...)
Show SMILES CC(C)(C)c1nc(cc(n1)C(F)(F)F)N1CCN(CCCCNC(=O)N2CCN(CC3CC3)CC2)CC1
Show InChI InChI=1S/C26H42F3N7O/c1-25(2,3)23-31-21(26(27,28)29)18-22(32-23)35-14-10-33(11-15-35)9-5-4-8-30-24(37)36-16-12-34(13-17-36)19-20-6-7-20/h18,20H,4-17,19H2,1-3H3,(H,30,37)
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13.8n/an/an/an/an/an/an/an/a



Southern Research Institute

US Patent


Assay Description
The affinities of the target compounds were determined using radioligand binding experiments. All radioligand binding experiments were performed acco...


US Patent US9598387 (2017)

More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM301786
PNG
(4-Phenyl-N-(4-(4-(3-(trifluoromethyl)phenyl)pipera...)
Show SMILES FC(F)(F)c1cccc(c1)N1CCN(CCCCNC(=O)N2CCN(CC2)c2ccccc2)CC1
Show InChI InChI=1S/C26H34F3N5O/c27-26(28,29)22-7-6-10-24(21-22)33-15-13-31(14-16-33)12-5-4-11-30-25(35)34-19-17-32(18-20-34)23-8-2-1-3-9-23/h1-3,6-10,21H,4-5,11-20H2,(H,30,35)
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14.2n/an/an/an/an/an/an/an/a



Southern Research Institute

US Patent


Assay Description
The affinities of the target compounds were determined using radioligand binding experiments. All radioligand binding experiments were performed acco...


US Patent US9598387 (2017)

More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM301857
PNG
( 4-([1,1′-Biphenyl]-2-yl)-N-(4-(4-(2-(tert-b...)
Show SMILES CC(C)(C)c1nc(cc(n1)C(F)(F)F)N1CCN(CCCCNC(=O)N2CCN(CC2)c2ccccc2-c2ccccc2)CC1
Show InChI InChI=1S/C34H44F3N7O/c1-33(2,3)31-39-29(34(35,36)37)25-30(40-31)43-19-17-41(18-20-43)16-10-9-15-38-32(45)44-23-21-42(22-24-44)28-14-8-7-13-27(28)26-11-5-4-6-12-26/h4-8,11-14,25H,9-10,15-24H2,1-3H3,(H,38,45)
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15n/an/an/an/an/an/an/an/a



Southern Research Institute

US Patent


Assay Description
The affinities of the target compounds were determined using radioligand binding experiments. All radioligand binding experiments were performed acco...


US Patent US9598387 (2017)

More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM301821
PNG
( N-(4-(4-(2,6-Di-tert-butylpyrimidin-4-yl)piperazi...)
Show SMILES CC(C)(C)c1cc(nc(n1)C(C)(C)C)N1CCN(CCCCNC(=O)N2CCN(CC2)c2ccccc2)CC1
Show InChI InChI=1S/C31H49N7O/c1-30(2,3)26-24-27(34-28(33-26)31(4,5)6)37-18-16-35(17-19-37)15-11-10-14-32-29(39)38-22-20-36(21-23-38)25-12-8-7-9-13-25/h7-9,12-13,24H,10-11,14-23H2,1-6H3,(H,32,39)
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15.1n/an/an/an/an/an/an/an/a



Southern Research Institute

US Patent


Assay Description
The affinities of the target compounds were determined using radioligand binding experiments. All radioligand binding experiments were performed acco...


US Patent US9598387 (2017)

More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM301816
PNG
( N-(4-(4-(2-(tert-Butyl)-6-cyclopropylpyrimidin-4-...)
Show SMILES CC(C)(C)c1nc(cc(n1)N1CCN(CCCCNC(=O)N2CCN(CC2)c2ccccc2)CC1)C1CC1
Show InChI InChI=1S/C30H45N7O/c1-30(2,3)28-32-26(24-11-12-24)23-27(33-28)36-17-15-34(16-18-36)14-8-7-13-31-29(38)37-21-19-35(20-22-37)25-9-5-4-6-10-25/h4-6,9-10,23-24H,7-8,11-22H2,1-3H3,(H,31,38)
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15.1n/an/an/an/an/an/an/an/a



Southern Research Institute

US Patent


Assay Description
The affinities of the target compounds were determined using radioligand binding experiments. All radioligand binding experiments were performed acco...


US Patent US9598387 (2017)

More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM301831
PNG
( N-(4-(4-(2-(tert-Butyl)-6-(trifluoromethyl)pyrimi...)
Show SMILES CC(C)(C)c1nc(cc(n1)C(F)(F)F)N1CCN(CCCCNC(=O)N2CCC(CC2)(C#N)c2ccccc2)CC1
Show InChI InChI=1S/C30H40F3N7O/c1-28(2,3)26-36-24(30(31,32)33)21-25(37-26)39-19-17-38(18-20-39)14-8-7-13-35-27(41)40-15-11-29(22-34,12-16-40)23-9-5-4-6-10-23/h4-6,9-10,21H,7-8,11-20H2,1-3H3,(H,35,41)
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16n/an/an/an/an/an/an/an/a



Southern Research Institute

US Patent


Assay Description
The affinities of the target compounds were determined using radioligand binding experiments. All radioligand binding experiments were performed acco...


US Patent US9598387 (2017)

More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM301839
PNG
( N-(4-(4-(2-(tert-Butyl)-6-(trifluoromethyl)pyrimi...)
Show SMILES CC(C)(C)c1nc(cc(n1)C(F)(F)F)N1CCN(CCCCNC(=O)N2CCN(CC2)c2ccccc2C#N)CC1
Show InChI InChI=1S/C29H39F3N8O/c1-28(2,3)26-35-24(29(30,31)32)20-25(36-26)39-14-12-37(13-15-39)11-7-6-10-34-27(41)40-18-16-38(17-19-40)23-9-5-4-8-22(23)21-33/h4-5,8-9,20H,6-7,10-19H2,1-3H3,(H,34,41)
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16.6n/an/an/an/an/an/an/an/a



Southern Research Institute

US Patent


Assay Description
The affinities of the target compounds were determined using radioligand binding experiments. All radioligand binding experiments were performed acco...


US Patent US9598387 (2017)

More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM301850
PNG
(4-Benzyl-N-(4-(4-(2-(tert-butyl)-6-(trifluoromethy...)
Show SMILES CC(C)(C)c1nc(cc(n1)C(F)(F)F)N1CCN(CCCCNC(=O)N2CCN(Cc3ccccc3)CC2)CC1
Show InChI InChI=1S/C29H42F3N7O/c1-28(2,3)26-34-24(29(30,31)32)21-25(35-26)38-17-13-36(14-18-38)12-8-7-11-33-27(40)39-19-15-37(16-20-39)22-23-9-5-4-6-10-23/h4-6,9-10,21H,7-8,11-20,22H2,1-3H3,(H,33,40)
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16.7n/an/an/an/an/an/an/an/a



Southern Research Institute

US Patent


Assay Description
The affinities of the target compounds were determined using radioligand binding experiments. All radioligand binding experiments were performed acco...


US Patent US9598387 (2017)

More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM301891
PNG
(N-(4-(4-(2-(tert-Butyl)-6-(trifluoromethyl)pyrimid...)
Show SMILES CN1CCC(CC1)N1CCN(CC1)C(=O)NCCCCN1CCN(CC1)c1cc(nc(n1)C(C)(C)C)C(F)(F)F
Show InChI InChI=1S/C28H47F3N8O/c1-27(2,3)25-33-23(28(29,30)31)21-24(34-25)38-15-13-36(14-16-38)10-6-5-9-32-26(40)39-19-17-37(18-20-39)22-7-11-35(4)12-8-22/h21-22H,5-20H2,1-4H3,(H,32,40)
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18n/an/an/an/an/an/an/an/a



Southern Research Institute

US Patent


Assay Description
The affinities of the target compounds were determined using radioligand binding experiments. All radioligand binding experiments were performed acco...


US Patent US9598387 (2017)

More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM301864
PNG
( 4-Benzyl-N-(4-(4-(2-(tert-butyl)-6-(trifluorometh...)
Show SMILES CC(C)(C)c1nc(cc(n1)C(F)(F)F)N1CCN(CCCCNC(=O)N2CCC(Cc3ccccc3)CC2)CC1
Show InChI InChI=1S/C30H43F3N6O/c1-29(2,3)27-35-25(30(31,32)33)22-26(36-27)38-19-17-37(18-20-38)14-8-7-13-34-28(40)39-15-11-24(12-16-39)21-23-9-5-4-6-10-23/h4-6,9-10,22,24H,7-8,11-21H2,1-3H3,(H,34,40)
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18.4n/an/an/an/an/an/an/an/a



Southern Research Institute

US Patent


Assay Description
The affinities of the target compounds were determined using radioligand binding experiments. All radioligand binding experiments were performed acco...


US Patent US9598387 (2017)

More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50057778
PNG
(CHEMBL3323009 | US9598387, Compound 122)
Show SMILES CC(C)(C)c1cc(nc(n1)C(C)(C)C)N1CCN(CCCCNC(=O)c2cn3ccccc3n2)CC1
Show InChI InChI=1S/C28H41N7O/c1-27(2,3)22-19-24(32-26(31-22)28(4,5)6)34-17-15-33(16-18-34)13-10-8-12-29-25(36)21-20-35-14-9-7-11-23(35)30-21/h7,9,11,14,19-20H,8,10,12-13,15-18H2,1-6H3,(H,29,36)
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US Patent
18.8n/an/an/an/an/an/an/an/a



Southern Research Institute

US Patent


Assay Description
The affinities of the target compounds were determined using radioligand binding experiments. All radioligand binding experiments were performed acco...


US Patent US9598387 (2017)

More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM301917
PNG
( N-(4-(4-(2-(tert-Butyl)-6-(trifluoromethyl)pyrimi...)
Show SMILES CC(C)(C)c1nc(cc(n1)C(F)(F)F)N1CCN(CCCCNC(=O)N2CCN(C(=O)C2)c2ccccc2)CC1
Show InChI InChI=1S/C28H38F3N7O2/c1-27(2,3)25-33-22(28(29,30)31)19-23(34-25)36-15-13-35(14-16-36)12-8-7-11-32-26(40)37-17-18-38(24(39)20-37)21-9-5-4-6-10-21/h4-6,9-10,19H,7-8,11-18,20H2,1-3H3,(H,32,40)
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19.2n/an/an/an/an/an/an/an/a



Southern Research Institute

US Patent


Assay Description
The affinities of the target compounds were determined using radioligand binding experiments. All radioligand binding experiments were performed acco...


US Patent US9598387 (2017)

More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM301877
PNG
(N-(4-(4-(2-(tert-Butyl)-6-(trifluoromethyl)pyrimid...)
Show SMILES CC(C)(C)c1nc(cc(n1)C(F)(F)F)N1CCN(CCCCNC(=O)N2CCN(CC2)c2ccnc3cc(Cl)ccc23)CC1
Show InChI InChI=1S/C31H40ClF3N8O/c1-30(2,3)28-38-26(31(33,34)35)21-27(39-28)42-14-12-40(13-15-42)11-5-4-9-37-29(44)43-18-16-41(17-19-43)25-8-10-36-24-20-22(32)6-7-23(24)25/h6-8,10,20-21H,4-5,9,11-19H2,1-3H3,(H,37,44)
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19.2n/an/an/an/an/an/an/an/a



Southern Research Institute

US Patent


Assay Description
The affinities of the target compounds were determined using radioligand binding experiments. All radioligand binding experiments were performed acco...


US Patent US9598387 (2017)

More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM301829
PNG
(N-(4-(4-(2-(tert-Butyl)-6-(trifluoromethyl)pyrimid...)
Show SMILES CC(C)(C)c1nc(cc(n1)C(F)(F)F)N1CCN(CCCCNC(=O)N2CCN(CC2)c2cccc(Cl)c2)CC1
Show InChI InChI=1S/C28H39ClF3N7O/c1-27(2,3)25-34-23(28(30,31)32)20-24(35-25)38-13-11-36(12-14-38)10-5-4-9-33-26(40)39-17-15-37(16-18-39)22-8-6-7-21(29)19-22/h6-8,19-20H,4-5,9-18H2,1-3H3,(H,33,40)
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19.3n/an/an/an/an/an/an/an/a



Southern Research Institute

US Patent


Assay Description
The affinities of the target compounds were determined using radioligand binding experiments. All radioligand binding experiments were performed acco...


US Patent US9598387 (2017)

More data for this
Ligand-Target Pair
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