Compile Data Set for Download or QSAR
Found 34 Enz. Inhib. hit(s) with all data for entry = 50015970
TargetPhenylethanolamine N-methyltransferase(Homo sapiens (Human))
University of Kansas

Curated by ChEMBL
LigandPNGBDBM50163104((R)-3-Fluoromethyl-1,2,3,4-tetrahydro-isoquinoline...)
Show SMILES FC[C@H]1Cc2ccc(cc2CN1)S(=O)(=O)NCC(F)(F)F
Show InChI InChI=1S/C12H14F4N2O2S/c13-5-10-3-8-1-2-11(4-9(8)6-17-10)21(19,20)18-7-12(14,15)16/h1-2,4,10,17-18H,3,5-7H2/t10-/m1/s1
Affinity DataKi:  61nMAssay Description:In vitro binding affinity against recombinant human Phenylethanolamine N-methyltransferase expressed in E. coli using [methyl-3H]-AdoMetMore data for this Ligand-Target Pair
TargetPhenylethanolamine N-methyltransferase(Homo sapiens (Human))
University of Kansas

Curated by ChEMBL
LigandPNGBDBM50163109((R)-3-Fluoromethyl-1,2,3,4-tetrahydro-isoquinoline...)
Show SMILES NS(=O)(=O)c1ccc2C[C@H](CF)NCc2c1
Show InChI InChI=1S/C10H13FN2O2S/c11-5-9-3-7-1-2-10(16(12,14)15)4-8(7)6-13-9/h1-2,4,9,13H,3,5-6H2,(H2,12,14,15)/t9-/m1/s1
Affinity DataKi:  72nMAssay Description:In vitro binding affinity against recombinant human Phenylethanolamine N-methyltransferase expressed in E. coli using [methyl-3H]-AdoMetMore data for this Ligand-Target Pair
TargetPhenylethanolamine N-methyltransferase(Homo sapiens (Human))
University of Kansas

Curated by ChEMBL
LigandPNGBDBM50163108((3R)-3-(FLUOROMETHYL)-N-(3,3,3-TRIFLUOROPROPYL)-1,...)
Show SMILES FC[C@H]1Cc2ccc(cc2CN1)S(=O)(=O)NCCC(F)(F)F
Show InChI InChI=1S/C13H16F4N2O2S/c14-7-11-5-9-1-2-12(6-10(9)8-18-11)22(20,21)19-4-3-13(15,16)17/h1-2,6,11,18-19H,3-5,7-8H2/t11-/m1/s1
Affinity DataKi:  99nMAssay Description:In vitro binding affinity against recombinant human Phenylethanolamine N-methyltransferase expressed in E. coli using [methyl-3H]-AdoMetMore data for this Ligand-Target Pair
TargetPhenylethanolamine N-methyltransferase(Homo sapiens (Human))
University of Kansas

Curated by ChEMBL
LigandPNGBDBM50081954((R)-3-Fluoromethyl-1,2,3,4-tetrahydro-isoquinoline...)
Show SMILES FC[C@H]1Cc2ccc(cc2CN1)S(=O)(=O)Nc1ccc(Cl)cc1
Show InChI InChI=1S/C16H16ClFN2O2S/c17-13-2-4-14(5-3-13)20-23(21,22)16-6-1-11-7-15(9-18)19-10-12(11)8-16/h1-6,8,15,19-20H,7,9-10H2/t15-/m1/s1
Affinity DataKi:  110nMAssay Description:In vitro binding affinity against recombinant human Phenylethanolamine N-methyltransferase expressed in E. coli using [methyl-3H]-AdoMetMore data for this Ligand-Target Pair
TargetPhenylethanolamine N-methyltransferase(Homo sapiens (Human))
University of Kansas

Curated by ChEMBL
LigandPNGBDBM13026(3-(fluoromethyl)-N-(2,2,2-trifluoroethyl)-1,2,3,4-...)
Show SMILES FCC1Cc2ccc(cc2CN1)S(=O)(=O)NCC(F)(F)F
Show InChI InChI=1S/C12H14F4N2O2S/c13-5-10-3-8-1-2-11(4-9(8)6-17-10)21(19,20)18-7-12(14,15)16/h1-2,4,10,17-18H,3,5-7H2
Affinity DataKi:  130nMAssay Description:In vitro binding affinity against recombinant human Phenylethanolamine N-methyltransferase expressed in E. coli using [methyl-3H]-AdoMetMore data for this Ligand-Target Pair
TargetPhenylethanolamine N-methyltransferase(Homo sapiens (Human))
University of Kansas

Curated by ChEMBL
LigandPNGBDBM13022(3-(fluoromethyl)-1,2,3,4-tetrahydroisoquinoline-7-...)
Show SMILES NS(=O)(=O)c1ccc2CC(CF)NCc2c1
Show InChI InChI=1S/C10H13FN2O2S/c11-5-9-3-7-1-2-10(16(12,14)15)4-8(7)6-13-9/h1-2,4,9,13H,3,5-6H2,(H2,12,14,15)
Affinity DataKi:  150nMAssay Description:In vitro binding affinity against recombinant human Phenylethanolamine N-methyltransferase expressed in E. coli using [methyl-3H]-AdoMetMore data for this Ligand-Target Pair
TargetPhenylethanolamine N-methyltransferase(Homo sapiens (Human))
University of Kansas

Curated by ChEMBL
LigandPNGBDBM13028(3-(fluoromethyl)-N-(3,3,3-trifluoropropyl)-1,2,3,4...)
Show SMILES FCC1Cc2ccc(cc2CN1)S(=O)(=O)NCCC(F)(F)F
Show InChI InChI=1S/C13H16F4N2O2S/c14-7-11-5-9-1-2-12(6-10(9)8-18-11)22(20,21)19-4-3-13(15,16)17/h1-2,6,11,18-19H,3-5,7-8H2
Affinity DataKi:  220nMAssay Description:In vitro binding affinity against recombinant human Phenylethanolamine N-methyltransferase expressed in E. coli using [methyl-3H]-AdoMetMore data for this Ligand-Target Pair
TargetPhenylethanolamine N-methyltransferase(Homo sapiens (Human))
University of Kansas

Curated by ChEMBL
LigandPNGBDBM13024(7-sulfonamide-THIQ 14 | CHEMBL290890 | N-(4-chloro...)
Show SMILES FCC1Cc2ccc(cc2CN1)S(=O)(=O)Nc1ccc(Cl)cc1
Show InChI InChI=1S/C16H16ClFN2O2S/c17-13-2-4-14(5-3-13)20-23(21,22)16-6-1-11-7-15(9-18)19-10-12(11)8-16/h1-6,8,15,19-20H,7,9-10H2
Affinity DataKi:  270nMAssay Description:In vitro binding affinity against recombinant human Phenylethanolamine N-methyltransferase expressed in E. coli using [methyl-3H]-AdoMetMore data for this Ligand-Target Pair
TargetPhenylethanolamine N-methyltransferase(Homo sapiens (Human))
University of Kansas

Curated by ChEMBL
LigandPNGBDBM50163110((3R)-3-(FLUOROMETHYL)-7-(THIOMORPHOLIN-4-YLSULFONY...)
Show SMILES FC[C@H]1Cc2ccc(cc2CN1)S(=O)(=O)N1CCSCC1
Show InChI InChI=1S/C14H19FN2O2S2/c15-9-13-7-11-1-2-14(8-12(11)10-16-13)21(18,19)17-3-5-20-6-4-17/h1-2,8,13,16H,3-7,9-10H2/t13-/m1/s1
Affinity DataKi:  610nMAssay Description:In vitro binding affinity against recombinant human Phenylethanolamine N-methyltransferase expressed in E. coli using [methyl-3H]-AdoMetMore data for this Ligand-Target Pair
TargetPhenylethanolamine N-methyltransferase(Homo sapiens (Human))
University of Kansas

Curated by ChEMBL
LigandPNGBDBM50081955((S)-3-Fluoromethyl-1,2,3,4-tetrahydro-isoquinoline...)
Show SMILES FC[C@@H]1Cc2ccc(cc2CN1)S(=O)(=O)Nc1ccc(Cl)cc1
Show InChI InChI=1S/C16H16ClFN2O2S/c17-13-2-4-14(5-3-13)20-23(21,22)16-6-1-11-7-15(9-18)19-10-12(11)8-16/h1-6,8,15,19-20H,7,9-10H2/t15-/m0/s1
Affinity DataKi:  610nMAssay Description:In vitro binding affinity against recombinant human Phenylethanolamine N-methyltransferase expressed in E. coli using [methyl-3H]-AdoMetMore data for this Ligand-Target Pair
TargetPhenylethanolamine N-methyltransferase(Homo sapiens (Human))
University of Kansas

Curated by ChEMBL
LigandPNGBDBM50163105((R)-3-Fluoromethyl-1,2,3,4-tetrahydro-isoquinoline...)
Show SMILES CCNS(=O)(=O)c1ccc2C[C@H](CF)NCc2c1
Show InChI InChI=1S/C12H17FN2O2S/c1-2-15-18(16,17)12-4-3-9-5-11(7-13)14-8-10(9)6-12/h3-4,6,11,14-15H,2,5,7-8H2,1H3/t11-/m1/s1
Affinity DataKi:  750nMAssay Description:In vitro binding affinity against recombinant human Phenylethanolamine N-methyltransferase expressed in E. coli using [methyl-3H]-AdoMetMore data for this Ligand-Target Pair
TargetPhenylethanolamine N-methyltransferase(Homo sapiens (Human))
University of Kansas

Curated by ChEMBL
LigandPNGBDBM50163107((R)-3-Fluoromethyl-1,2,3,4-tetrahydro-isoquinoline...)
Show SMILES CCCNS(=O)(=O)c1ccc2C[C@H](CF)NCc2c1
Show InChI InChI=1S/C13H19FN2O2S/c1-2-5-16-19(17,18)13-4-3-10-6-12(8-14)15-9-11(10)7-13/h3-4,7,12,15-16H,2,5-6,8-9H2,1H3/t12-/m1/s1
Affinity DataKi:  790nMAssay Description:In vitro binding affinity against recombinant human Phenylethanolamine N-methyltransferase expressed in E. coli using [methyl-3H]-AdoMetMore data for this Ligand-Target Pair
TargetPhenylethanolamine N-methyltransferase(Homo sapiens (Human))
University of Kansas

Curated by ChEMBL
LigandPNGBDBM50151343((+)-3-(fluoromethyl)-7-(thiomorpholinosulfonyl)-1,...)
Show SMILES FCC1Cc2ccc(cc2CN1)S(=O)(=O)N1CCSCC1
Show InChI InChI=1S/C14H19FN2O2S2/c15-9-13-7-11-1-2-14(8-12(11)10-16-13)21(18,19)17-3-5-20-6-4-17/h1-2,8,13,16H,3-7,9-10H2
Affinity DataKi:  1.20E+3nMAssay Description:In vitro binding affinity against recombinant human Phenylethanolamine N-methyltransferase expressed in E. coli using [methyl-3H]-AdoMetMore data for this Ligand-Target Pair
TargetPhenylethanolamine N-methyltransferase(Homo sapiens (Human))
University of Kansas

Curated by ChEMBL
LigandPNGBDBM50163106((R)-3-Fluoromethyl-1,2,3,4-tetrahydro-isoquinoline...)
Show SMILES COCCCNS(=O)(=O)c1ccc2C[C@H](CF)NCc2c1
Show InChI InChI=1S/C14H21FN2O3S/c1-20-6-2-5-17-21(18,19)14-4-3-11-7-13(9-15)16-10-12(11)8-14/h3-4,8,13,16-17H,2,5-7,9-10H2,1H3/t13-/m1/s1
Affinity DataKi:  1.20E+3nMAssay Description:In vitro binding affinity against recombinant human Phenylethanolamine N-methyltransferase expressed in E. coli using [methyl-3H]-AdoMetMore data for this Ligand-Target Pair
TargetPhenylethanolamine N-methyltransferase(Homo sapiens (Human))
University of Kansas

Curated by ChEMBL
LigandPNGBDBM13030(7-sulfonamide-THIQ 20 | CHEMBL177861 | N-ethyl-3-(...)
Show SMILES CCNS(=O)(=O)c1ccc2CC(CF)NCc2c1
Show InChI InChI=1S/C12H17FN2O2S/c1-2-15-18(16,17)12-4-3-9-5-11(7-13)14-8-10(9)6-12/h3-4,6,11,14-15H,2,5,7-8H2,1H3
Affinity DataKi:  1.40E+3nMAssay Description:In vitro binding affinity against recombinant human Phenylethanolamine N-methyltransferase expressed in E. coli using [methyl-3H]-AdoMetMore data for this Ligand-Target Pair
TargetPhenylethanolamine N-methyltransferase(Homo sapiens (Human))
University of Kansas

Curated by ChEMBL
LigandPNGBDBM13031(3-(fluoromethyl)-N-propyl-1,2,3,4-tetrahydroisoqui...)
Show SMILES CCCNS(=O)(=O)c1ccc2CC(CF)NCc2c1
Show InChI InChI=1S/C13H19FN2O2S/c1-2-5-16-19(17,18)13-4-3-10-6-12(8-14)15-9-11(10)7-13/h3-4,7,12,15-16H,2,5-6,8-9H2,1H3
Affinity DataKi:  1.70E+3nMAssay Description:In vitro binding affinity against recombinant human Phenylethanolamine N-methyltransferase expressed in E. coli using [methyl-3H]-AdoMetMore data for this Ligand-Target Pair
TargetPhenylethanolamine N-methyltransferase(Homo sapiens (Human))
University of Kansas

Curated by ChEMBL
LigandPNGBDBM50151341(3-Fluoromethyl-1,2,3,4-tetrahydro-isoquinoline-7-s...)
Show SMILES COCCCNS(=O)(=O)c1ccc2CC(CF)NCc2c1
Show InChI InChI=1S/C14H21FN2O3S/c1-20-6-2-5-17-21(18,19)14-4-3-11-7-13(9-15)16-10-12(11)8-14/h3-4,8,13,16-17H,2,5-7,9-10H2,1H3
Affinity DataKi:  2.60E+3nMAssay Description:In vitro binding affinity against recombinant human Phenylethanolamine N-methyltransferase expressed in E. coli using [methyl-3H]-AdoMetMore data for this Ligand-Target Pair
TargetAlpha-2A adrenergic receptor [16-465](Rattus norvegicus (rat))
University of Kansas

Curated by ChEMBL
LigandPNGBDBM13024(7-sulfonamide-THIQ 14 | CHEMBL290890 | N-(4-chloro...)
Show SMILES FCC1Cc2ccc(cc2CN1)S(=O)(=O)Nc1ccc(Cl)cc1
Show InChI InChI=1S/C16H16ClFN2O2S/c17-13-2-4-14(5-3-13)20-23(21,22)16-6-1-11-7-15(9-18)19-10-12(11)8-16/h1-6,8,15,19-20H,7,9-10H2
Affinity DataKi:  1.40E+5nMAssay Description:In vitro binding affinity against rat Alpha-2 adrenergic receptor using [3H]-clonidineMore data for this Ligand-Target Pair
TargetAlpha-2A adrenergic receptor [16-465](Rattus norvegicus (rat))
University of Kansas

Curated by ChEMBL
LigandPNGBDBM50081954((R)-3-Fluoromethyl-1,2,3,4-tetrahydro-isoquinoline...)
Show SMILES FC[C@H]1Cc2ccc(cc2CN1)S(=O)(=O)Nc1ccc(Cl)cc1
Show InChI InChI=1S/C16H16ClFN2O2S/c17-13-2-4-14(5-3-13)20-23(21,22)16-6-1-11-7-15(9-18)19-10-12(11)8-16/h1-6,8,15,19-20H,7,9-10H2/t15-/m1/s1
Affinity DataKi:  1.40E+5nMAssay Description:In vitro binding affinity against rat Alpha-2 adrenergic receptor using [3H]-clonidineMore data for this Ligand-Target Pair
TargetAlpha-2A adrenergic receptor [16-465](Rattus norvegicus (rat))
University of Kansas

Curated by ChEMBL
LigandPNGBDBM50081955((S)-3-Fluoromethyl-1,2,3,4-tetrahydro-isoquinoline...)
Show SMILES FC[C@@H]1Cc2ccc(cc2CN1)S(=O)(=O)Nc1ccc(Cl)cc1
Show InChI InChI=1S/C16H16ClFN2O2S/c17-13-2-4-14(5-3-13)20-23(21,22)16-6-1-11-7-15(9-18)19-10-12(11)8-16/h1-6,8,15,19-20H,7,9-10H2/t15-/m0/s1
Affinity DataKi:  1.50E+5nMAssay Description:In vitro binding affinity against rat Alpha-2 adrenergic receptor using [3H]-clonidineMore data for this Ligand-Target Pair
TargetAlpha-2A adrenergic receptor [16-465](Rattus norvegicus (rat))
University of Kansas

Curated by ChEMBL
LigandPNGBDBM50151343((+)-3-(fluoromethyl)-7-(thiomorpholinosulfonyl)-1,...)
Show SMILES FCC1Cc2ccc(cc2CN1)S(=O)(=O)N1CCSCC1
Show InChI InChI=1S/C14H19FN2O2S2/c15-9-13-7-11-1-2-14(8-12(11)10-16-13)21(18,19)17-3-5-20-6-4-17/h1-2,8,13,16H,3-7,9-10H2
Affinity DataKi:  1.90E+5nMAssay Description:In vitro binding affinity against rat Alpha-2 adrenergic receptor using [3H]-clonidineMore data for this Ligand-Target Pair
TargetAlpha-2A adrenergic receptor [16-465](Rattus norvegicus (rat))
University of Kansas

Curated by ChEMBL
LigandPNGBDBM50163110((3R)-3-(FLUOROMETHYL)-7-(THIOMORPHOLIN-4-YLSULFONY...)
Show SMILES FC[C@H]1Cc2ccc(cc2CN1)S(=O)(=O)N1CCSCC1
Show InChI InChI=1S/C14H19FN2O2S2/c15-9-13-7-11-1-2-14(8-12(11)10-16-13)21(18,19)17-3-5-20-6-4-17/h1-2,8,13,16H,3-7,9-10H2/t13-/m1/s1
Affinity DataKi:  2.00E+5nMAssay Description:In vitro binding affinity against rat Alpha-2 adrenergic receptor using [3H]-clonidineMore data for this Ligand-Target Pair
TargetAlpha-2A adrenergic receptor [16-465](Rattus norvegicus (rat))
University of Kansas

Curated by ChEMBL
LigandPNGBDBM50163105((R)-3-Fluoromethyl-1,2,3,4-tetrahydro-isoquinoline...)
Show SMILES CCNS(=O)(=O)c1ccc2C[C@H](CF)NCc2c1
Show InChI InChI=1S/C12H17FN2O2S/c1-2-15-18(16,17)12-4-3-9-5-11(7-13)14-8-10(9)6-12/h3-4,6,11,14-15H,2,5,7-8H2,1H3/t11-/m1/s1
Affinity DataKi:  5.50E+5nMAssay Description:In vitro binding affinity against rat Alpha-2 adrenergic receptor using [3H]-clonidineMore data for this Ligand-Target Pair
TargetAlpha-2A adrenergic receptor [16-465](Rattus norvegicus (rat))
University of Kansas

Curated by ChEMBL
LigandPNGBDBM13030(7-sulfonamide-THIQ 20 | CHEMBL177861 | N-ethyl-3-(...)
Show SMILES CCNS(=O)(=O)c1ccc2CC(CF)NCc2c1
Show InChI InChI=1S/C12H17FN2O2S/c1-2-15-18(16,17)12-4-3-9-5-11(7-13)14-8-10(9)6-12/h3-4,6,11,14-15H,2,5,7-8H2,1H3
Affinity DataKi:  5.50E+5nMAssay Description:In vitro binding affinity against rat Alpha-2 adrenergic receptor using [3H]-clonidineMore data for this Ligand-Target Pair
TargetAlpha-2A adrenergic receptor [16-465](Rattus norvegicus (rat))
University of Kansas

Curated by ChEMBL
LigandPNGBDBM50163107((R)-3-Fluoromethyl-1,2,3,4-tetrahydro-isoquinoline...)
Show SMILES CCCNS(=O)(=O)c1ccc2C[C@H](CF)NCc2c1
Show InChI InChI=1S/C13H19FN2O2S/c1-2-5-16-19(17,18)13-4-3-10-6-12(8-14)15-9-11(10)7-13/h3-4,7,12,15-16H,2,5-6,8-9H2,1H3/t12-/m1/s1
Affinity DataKi:  5.70E+5nMAssay Description:In vitro binding affinity against rat Alpha-2 adrenergic receptor using [3H]-clonidineMore data for this Ligand-Target Pair
TargetAlpha-2A adrenergic receptor [16-465](Rattus norvegicus (rat))
University of Kansas

Curated by ChEMBL
LigandPNGBDBM13031(3-(fluoromethyl)-N-propyl-1,2,3,4-tetrahydroisoqui...)
Show SMILES CCCNS(=O)(=O)c1ccc2CC(CF)NCc2c1
Show InChI InChI=1S/C13H19FN2O2S/c1-2-5-16-19(17,18)13-4-3-10-6-12(8-14)15-9-11(10)7-13/h3-4,7,12,15-16H,2,5-6,8-9H2,1H3
Affinity DataKi:  6.10E+5nMAssay Description:In vitro binding affinity against rat Alpha-2 adrenergic receptor using [3H]-clonidineMore data for this Ligand-Target Pair
TargetAlpha-2A adrenergic receptor [16-465](Rattus norvegicus (rat))
University of Kansas

Curated by ChEMBL
LigandPNGBDBM13028(3-(fluoromethyl)-N-(3,3,3-trifluoropropyl)-1,2,3,4...)
Show SMILES FCC1Cc2ccc(cc2CN1)S(=O)(=O)NCCC(F)(F)F
Show InChI InChI=1S/C13H16F4N2O2S/c14-7-11-5-9-1-2-12(6-10(9)8-18-11)22(20,21)19-4-3-13(15,16)17/h1-2,6,11,18-19H,3-5,7-8H2
Affinity DataKi:  6.60E+5nMAssay Description:In vitro binding affinity against rat Alpha-2 adrenergic receptor using [3H]-clonidineMore data for this Ligand-Target Pair
TargetAlpha-2A adrenergic receptor [16-465](Rattus norvegicus (rat))
University of Kansas

Curated by ChEMBL
LigandPNGBDBM50163108((3R)-3-(FLUOROMETHYL)-N-(3,3,3-TRIFLUOROPROPYL)-1,...)
Show SMILES FC[C@H]1Cc2ccc(cc2CN1)S(=O)(=O)NCCC(F)(F)F
Show InChI InChI=1S/C13H16F4N2O2S/c14-7-11-5-9-1-2-12(6-10(9)8-18-11)22(20,21)19-4-3-13(15,16)17/h1-2,6,11,18-19H,3-5,7-8H2/t11-/m1/s1
Affinity DataKi:  6.70E+5nMAssay Description:In vitro binding affinity against rat Alpha-2 adrenergic receptor using [3H]-clonidineMore data for this Ligand-Target Pair
TargetAlpha-2A adrenergic receptor [16-465](Rattus norvegicus (rat))
University of Kansas

Curated by ChEMBL
LigandPNGBDBM50163106((R)-3-Fluoromethyl-1,2,3,4-tetrahydro-isoquinoline...)
Show SMILES COCCCNS(=O)(=O)c1ccc2C[C@H](CF)NCc2c1
Show InChI InChI=1S/C14H21FN2O3S/c1-20-6-2-5-17-21(18,19)14-4-3-11-7-13(9-15)16-10-12(11)8-14/h3-4,8,13,16-17H,2,5-7,9-10H2,1H3/t13-/m1/s1
Affinity DataKi:  6.80E+5nMAssay Description:In vitro binding affinity against rat Alpha-2 adrenergic receptor using [3H]-clonidineMore data for this Ligand-Target Pair
TargetAlpha-2A adrenergic receptor [16-465](Rattus norvegicus (rat))
University of Kansas

Curated by ChEMBL
LigandPNGBDBM13022(3-(fluoromethyl)-1,2,3,4-tetrahydroisoquinoline-7-...)
Show SMILES NS(=O)(=O)c1ccc2CC(CF)NCc2c1
Show InChI InChI=1S/C10H13FN2O2S/c11-5-9-3-7-1-2-10(16(12,14)15)4-8(7)6-13-9/h1-2,4,9,13H,3,5-6H2,(H2,12,14,15)
Affinity DataKi:  6.80E+5nMAssay Description:In vitro binding affinity against rat Alpha-2 adrenergic receptor using [3H]-clonidineMore data for this Ligand-Target Pair
TargetAlpha-2A adrenergic receptor [16-465](Rattus norvegicus (rat))
University of Kansas

Curated by ChEMBL
LigandPNGBDBM50163109((R)-3-Fluoromethyl-1,2,3,4-tetrahydro-isoquinoline...)
Show SMILES NS(=O)(=O)c1ccc2C[C@H](CF)NCc2c1
Show InChI InChI=1S/C10H13FN2O2S/c11-5-9-3-7-1-2-10(16(12,14)15)4-8(7)6-13-9/h1-2,4,9,13H,3,5-6H2,(H2,12,14,15)/t9-/m1/s1
Affinity DataKi:  7.00E+5nMAssay Description:In vitro binding affinity against rat Alpha-2 adrenergic receptor using [3H]-clonidineMore data for this Ligand-Target Pair
TargetAlpha-2A adrenergic receptor [16-465](Rattus norvegicus (rat))
University of Kansas

Curated by ChEMBL
LigandPNGBDBM50151341(3-Fluoromethyl-1,2,3,4-tetrahydro-isoquinoline-7-s...)
Show SMILES COCCCNS(=O)(=O)c1ccc2CC(CF)NCc2c1
Show InChI InChI=1S/C14H21FN2O3S/c1-20-6-2-5-17-21(18,19)14-4-3-11-7-13(9-15)16-10-12(11)8-14/h3-4,8,13,16-17H,2,5-7,9-10H2,1H3
Affinity DataKi:  7.50E+5nMAssay Description:In vitro binding affinity against rat Alpha-2 adrenergic receptor using [3H]-clonidineMore data for this Ligand-Target Pair
TargetAlpha-2A adrenergic receptor [16-465](Rattus norvegicus (rat))
University of Kansas

Curated by ChEMBL
LigandPNGBDBM50163104((R)-3-Fluoromethyl-1,2,3,4-tetrahydro-isoquinoline...)
Show SMILES FC[C@H]1Cc2ccc(cc2CN1)S(=O)(=O)NCC(F)(F)F
Show InChI InChI=1S/C12H14F4N2O2S/c13-5-10-3-8-1-2-11(4-9(8)6-17-10)21(19,20)18-7-12(14,15)16/h1-2,4,10,17-18H,3,5-7H2/t10-/m1/s1
Affinity DataKi:  1.00E+6nMAssay Description:In vitro binding affinity against rat Alpha-2 adrenergic receptor using [3H]-clonidineMore data for this Ligand-Target Pair
TargetAlpha-2A adrenergic receptor [16-465](Rattus norvegicus (rat))
University of Kansas

Curated by ChEMBL
LigandPNGBDBM13026(3-(fluoromethyl)-N-(2,2,2-trifluoroethyl)-1,2,3,4-...)
Show SMILES FCC1Cc2ccc(cc2CN1)S(=O)(=O)NCC(F)(F)F
Show InChI InChI=1S/C12H14F4N2O2S/c13-5-10-3-8-1-2-11(4-9(8)6-17-10)21(19,20)18-7-12(14,15)16/h1-2,4,10,17-18H,3,5-7H2
Affinity DataKi:  1.20E+6nMAssay Description:In vitro binding affinity against rat Alpha-2 adrenergic receptor using [3H]-clonidineMore data for this Ligand-Target Pair