Compile Data Set for Download or QSAR
Found 1076 with Last Name = 'fischer' and Initial = 'b'
TargetAdenosine deaminase(Homo sapiens (Human))
Bar-Ilan University

Curated by ChEMBL
LigandPNGBDBM50378885(CHEMBL1651378)
Show SMILES OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2[C@@H](O)C=NC=Nc12
Show InChI InChI=1S/C11H14N4O4/c16-3-8-6(17)1-9(19-8)15-5-14-10-7(18)2-12-4-13-11(10)15/h2,4-9,16-18H,1,3H2/t6-,7-,8+,9+/m0/s1
Affinity DataKi:  0.00250nMAssay Description:Inhibition of adenosine deaminaseMore data for this Ligand-Target Pair
TargetAdenosine deaminase(Homo sapiens (Human))
Bar-Ilan University

Curated by ChEMBL
LigandPNGBDBM50378886(CHEMBL1651377)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2[C@@H](O)C=NC=Nc12
Show InChI InChI=1S/C11H14N4O5/c16-2-6-8(18)9(19)11(20-6)15-4-14-7-5(17)1-12-3-13-10(7)15/h1,3-6,8-9,11,16-19H,2H2/t5-,6+,8+,9+,11+/m0/s1
Affinity DataKi:  0.0100nMAssay Description:Inhibition of adenosine deaminaseMore data for this Ligand-Target Pair
TargetAdenosine deaminase(Homo sapiens (Human))
Bar-Ilan University

Curated by ChEMBL
LigandPNGBDBM50370598(CHEMBL1651379)
Show SMILES CCCCCCCC[C@@H](O)Cn1cc2c(N)ncnc2n1
Show InChI InChI=1S/C15H25N5O/c1-2-3-4-5-6-7-8-12(21)9-20-10-13-14(16)17-11-18-15(13)19-20/h10-12,21H,2-9H2,1H3,(H2,16,17,18,19)/t12-/m1/s1
Affinity DataKi:  0.0530nMAssay Description:Inhibition of adenosine deaminaseMore data for this Ligand-Target Pair
TargetD(2) dopamine receptor(Homo sapiens (Human))
Oregon Health Sciences University

Curated by PDSP Ki Database
LigandPNGBDBM21397(8-[4-(4-fluorophenyl)-4-keto-butyl]-1-phenyl-1,3,8...)
Show SMILES Fc1ccc(cc1)C(=O)CCCN1CCC2(CC1)N(CNC2=O)c1ccccc1
Show InChI InChI=1S/C23H26FN3O2/c24-19-10-8-18(9-11-19)21(28)7-4-14-26-15-12-23(13-16-26)22(29)25-17-27(23)20-5-2-1-3-6-20/h1-3,5-6,8-11H,4,7,12-17H2,(H,25,29)
Affinity DataKi:  0.125nMMore data for this Ligand-Target Pair
TargetSigma non-opioid intracellular receptor 1(Homo sapiens (Human))
Virginia Commonwealth University

Curated by ChEMBL
LigandPNGBDBM50041259(CHEMBL19355 | Phenethyl-(5-phenyl-pentyl)-amine)
Show SMILES C(CCNCCc1ccccc1)CCc1ccccc1
Show InChI InChI=1S/C19H25N/c1-4-10-18(11-5-1)12-8-3-9-16-20-17-15-19-13-6-2-7-14-19/h1-2,4-7,10-11,13-14,20H,3,8-9,12,15-17H2
Affinity DataKi:  0.170nMAssay Description:Binding affinity against sigma-1 receptor of guinea pig brain membranes using [3H]-pentazocine as radioligandMore data for this Ligand-Target Pair
TargetSigma non-opioid intracellular receptor 1(Homo sapiens (Human))
Virginia Commonwealth University

Curated by ChEMBL
LigandPNGBDBM50041268(Benzyl-methyl-(5-phenyl-pentyl)-amine | CHEMBL1931...)
Show SMILES CN(CCCCCc1ccccc1)Cc1ccccc1
Show InChI InChI=1S/C19H25N/c1-20(17-19-14-7-3-8-15-19)16-10-4-9-13-18-11-5-2-6-12-18/h2-3,5-8,11-12,14-15H,4,9-10,13,16-17H2,1H3
Affinity DataKi:  0.190nMAssay Description:Binding affinity against sigma-1 receptor of guinea pig brain membranes using [3H]-pentazocine as radioligandMore data for this Ligand-Target Pair
TargetSigma non-opioid intracellular receptor 1(Homo sapiens (Human))
Virginia Commonwealth University

Curated by ChEMBL
LigandPNGBDBM50041246(CHEMBL19544 | Methyl-phenethyl-(5-phenyl-pentyl)-a...)
Show SMILES CN(CCCCCc1ccccc1)CCc1ccccc1
Show InChI InChI=1S/C20H27N/c1-21(18-16-20-14-7-3-8-15-20)17-10-4-9-13-19-11-5-2-6-12-19/h2-3,5-8,11-12,14-15H,4,9-10,13,16-18H2,1H3
Affinity DataKi:  0.25nMAssay Description:Binding affinity against sigma-1 receptor of guinea pig brain membranes using [3H]-pentazocine as radioligandMore data for this Ligand-Target Pair
TargetSigma non-opioid intracellular receptor 1(Homo sapiens (Human))
Virginia Commonwealth University

Curated by ChEMBL
LigandPNGBDBM50041277((5-Cyclohexyl-pentyl)-dimethyl-amine | CHEMBL20036)
Show SMILES CN(C)CCCCCC1CCCCC1
Show InChI InChI=1S/C13H27N/c1-14(2)12-8-4-7-11-13-9-5-3-6-10-13/h13H,3-12H2,1-2H3
Affinity DataKi:  0.260nMAssay Description:Binding affinity against sigma-1 receptor of guinea pig brain membranes using [3H]-pentazocine as radioligandMore data for this Ligand-Target Pair
TargetSigma non-opioid intracellular receptor 1(Homo sapiens (Human))
Virginia Commonwealth University

Curated by ChEMBL
LigandPNGBDBM50041257((5-Phenyl-pentyl)-(3-phenyl-propyl)-amine | CHEMBL...)
Show SMILES C(CCNCCCc1ccccc1)CCc1ccccc1
Show InChI InChI=1S/C20H27N/c1-4-11-19(12-5-1)15-8-3-9-17-21-18-10-16-20-13-6-2-7-14-20/h1-2,4-7,11-14,21H,3,8-10,15-18H2
Affinity DataKi:  0.280nMAssay Description:Binding affinity against sigma-1 receptor of guinea pig brain membranes using [3H]-pentazocine as radioligandMore data for this Ligand-Target Pair
TargetSigma non-opioid intracellular receptor 1(Homo sapiens (Human))
Virginia Commonwealth University

Curated by ChEMBL
LigandPNGBDBM50041275(CHEMBL20348 | Methyl-(5-phenyl-pentyl)-propyl-amin...)
Show SMILES CCCN(C)CCCCCc1ccccc1
Show InChI InChI=1S/C15H25N/c1-3-13-16(2)14-9-5-8-12-15-10-6-4-7-11-15/h4,6-7,10-11H,3,5,8-9,12-14H2,1-2H3
Affinity DataKi:  0.290nMAssay Description:Binding affinity against sigma-1 receptor of guinea pig brain membranes using [3H]-pentazocine as radioligandMore data for this Ligand-Target Pair
TargetSigma non-opioid intracellular receptor 1(Homo sapiens (Human))
Virginia Commonwealth University

Curated by ChEMBL
LigandPNGBDBM50041243(Benzyl-(5-phenyl-pentyl)-amine | CHEMBL19315)
Show SMILES C(CCNCc1ccccc1)CCc1ccccc1
Show InChI InChI=1S/C18H23N/c1-4-10-17(11-5-1)12-8-3-9-15-19-16-18-13-6-2-7-14-18/h1-2,4-7,10-11,13-14,19H,3,8-9,12,15-16H2
Affinity DataKi:  0.320nMAssay Description:Binding affinity against sigma-1 receptor of guinea pig brain membranes using [3H]-pentazocine as radioligandMore data for this Ligand-Target Pair
TargetSigma non-opioid intracellular receptor 1(Homo sapiens (Human))
Virginia Commonwealth University

Curated by ChEMBL
LigandPNGBDBM50000069(CHEMBL20377 | [2-(3,4-Dichloro-phenyl)-ethyl]-meth...)
Show SMILES CN(CCN1CCCC1)CCc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C15H22Cl2N2/c1-18(10-11-19-7-2-3-8-19)9-6-13-4-5-14(16)15(17)12-13/h4-5,12H,2-3,6-11H2,1H3
Affinity DataKi:  0.340nMAssay Description:Binding affinity against [3H]-3-PPP labelled sigma sitesMore data for this Ligand-Target Pair
TargetD(2) dopamine receptor(Rattus norvegicus (rat))
Oregon Health Sciences University

Curated by PDSP Ki Database
LigandPNGBDBM21397(8-[4-(4-fluorophenyl)-4-keto-butyl]-1-phenyl-1,3,8...)
Show SMILES Fc1ccc(cc1)C(=O)CCCN1CCC2(CC1)N(CNC2=O)c1ccccc1
Show InChI InChI=1S/C23H26FN3O2/c24-19-10-8-18(9-11-19)21(28)7-4-14-26-15-12-23(13-16-26)22(29)25-17-27(23)20-5-2-1-3-6-20/h1-3,5-6,8-11H,4,7,12-17H2,(H,25,29)
Affinity DataKi:  0.350nMMore data for this Ligand-Target Pair
TargetSigma non-opioid intracellular receptor 1(Homo sapiens (Human))
Virginia Commonwealth University

Curated by ChEMBL
LigandPNGBDBM50041255(CHEMBL19637 | Methyl-(5-phenyl-pentyl)-(3-phenyl-p...)
Show SMILES CN(CCCCCc1ccccc1)CCCc1ccccc1
Show InChI InChI=1S/C21H29N/c1-22(19-11-17-21-14-7-3-8-15-21)18-10-4-9-16-20-12-5-2-6-13-20/h2-3,5-8,12-15H,4,9-11,16-19H2,1H3
Affinity DataKi:  0.380nMAssay Description:Binding affinity against sigma-1 receptor of guinea pig brain membranes using [3H]-pentazocine as radioligandMore data for this Ligand-Target Pair
TargetSigma non-opioid intracellular receptor 1(Homo sapiens (Human))
Virginia Commonwealth University

Curated by ChEMBL
LigandPNGBDBM50039200((4-Phenyl-butyl)-(5-phenyl-pentyl)-amine | CHEMBL2...)
Show SMILES C(CCNCCCCc1ccccc1)CCc1ccccc1
Show InChI InChI=1S/C21H29N/c1-4-12-20(13-5-1)16-8-3-10-18-22-19-11-9-17-21-14-6-2-7-15-21/h1-2,4-7,12-15,22H,3,8-11,16-19H2
Affinity DataKi:  0.480nMAssay Description:Binding affinity against sigma-1 receptor of guinea pig brain membranes using [3H]-pentazocine as radioligandMore data for this Ligand-Target Pair
TargetSigma non-opioid intracellular receptor 1(Homo sapiens (Human))
Virginia Commonwealth University

Curated by ChEMBL
LigandPNGBDBM50041251(1-(5-Phenyl-pentyl)-piperidine | CHEMBL20188)
Show SMILES C(CCN1CCCCC1)CCc1ccccc1
Show InChI InChI=1S/C16H25N/c1-4-10-16(11-5-1)12-6-2-7-13-17-14-8-3-9-15-17/h1,4-5,10-11H,2-3,6-9,12-15H2
Affinity DataKi:  0.480nMAssay Description:Binding affinity against sigma-1 receptor of guinea pig brain membranes using [3H]-pentazocine as radioligandMore data for this Ligand-Target Pair
TargetSigma non-opioid intracellular receptor 1(Homo sapiens (Human))
Virginia Commonwealth University

Curated by ChEMBL
LigandPNGBDBM50041266(((S)-1-Methyl-2-phenyl-ethyl)-(5-phenyl-pentyl)-am...)
Show SMILES C[C@@H](Cc1ccccc1)NCCCCCc1ccccc1
Show InChI InChI=1S/C20H27N/c1-18(17-20-14-7-3-8-15-20)21-16-10-4-9-13-19-11-5-2-6-12-19/h2-3,5-8,11-12,14-15,18,21H,4,9-10,13,16-17H2,1H3/t18-/m0/s1
Affinity DataKi:  0.5nMAssay Description:Binding affinity against sigma-1 receptor of guinea pig brain membranes using [3H]-pentazocine as radioligandMore data for this Ligand-Target Pair
TargetD(2) dopamine receptor(Rattus norvegicus (rat))
Oregon Health Sciences University

Curated by PDSP Ki Database
LigandPNGBDBM21397(8-[4-(4-fluorophenyl)-4-keto-butyl]-1-phenyl-1,3,8...)
Show SMILES Fc1ccc(cc1)C(=O)CCCN1CCC2(CC1)N(CNC2=O)c1ccccc1
Show InChI InChI=1S/C23H26FN3O2/c24-19-10-8-18(9-11-19)21(28)7-4-14-26-15-12-23(13-16-26)22(29)25-17-27(23)20-5-2-1-3-6-20/h1-3,5-6,8-11H,4,7,12-17H2,(H,25,29)
Affinity DataKi:  0.560nMMore data for this Ligand-Target Pair
TargetSigma non-opioid intracellular receptor 1(Homo sapiens (Human))
Virginia Commonwealth University

Curated by ChEMBL
LigandPNGBDBM50041264(1-(5-Phenyl-pentyl)-pyrrolidine | CHEMBL277462)
Show SMILES C(CCN1CCCC1)CCc1ccccc1
Show InChI InChI=1S/C15H23N/c1-3-9-15(10-4-1)11-5-2-6-12-16-13-7-8-14-16/h1,3-4,9-10H,2,5-8,11-14H2
Affinity DataKi:  0.760nMAssay Description:Binding affinity against sigma-1 receptor of guinea pig brain membranes using [3H]-pentazocine as radioligandMore data for this Ligand-Target Pair
TargetSigma non-opioid intracellular receptor 1(Homo sapiens (Human))
Virginia Commonwealth University

Curated by ChEMBL
LigandPNGBDBM50007400(4-Phenyl-1-(4-phenyl-butyl)-piperidine | 4-Phenyl-...)
Show SMILES C(CCc1ccccc1)CN1CCC(CC1)c1ccccc1
Show InChI InChI=1S/C21H27N/c1-3-9-19(10-4-1)11-7-8-16-22-17-14-21(15-18-22)20-12-5-2-6-13-20/h1-6,9-10,12-13,21H,7-8,11,14-18H2
Affinity DataKi:  0.800nMAssay Description:The compound was tested for its binding affinity towards Sigma opioid receptor in guinea pig brain membranesMore data for this Ligand-Target Pair
TargetSigma non-opioid intracellular receptor 1(Homo sapiens (Human))
Virginia Commonwealth University

Curated by ChEMBL
LigandPNGBDBM50041263(Benzyl-(5-cyclohexyl-pentyl)-amine | CHEMBL416730)
Show SMILES C(CCNCc1ccccc1)CCC1CCCCC1
Show InChI InChI=1S/C18H29N/c1-4-10-17(11-5-1)12-8-3-9-15-19-16-18-13-6-2-7-14-18/h2,6-7,13-14,17,19H,1,3-5,8-12,15-16H2
Affinity DataKi:  0.810nMAssay Description:Binding affinity against sigma-1 receptor of guinea pig brain membranes using [3H]-pentazocine as radioligandMore data for this Ligand-Target Pair
TargetAdenosine receptor A3(Rattus norvegicus)
National Institute of Diabetes

Curated by ChEMBL
LigandPNGBDBM50453539(CHEMBL2113613)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3cccc(I)c3)ncnc12
Show InChI InChI=1S/C19H21IN6O4/c1-2-21-18(29)15-13(27)14(28)19(30-15)26-9-25-12-16(23-8-24-17(12)26)22-7-10-4-3-5-11(20)6-10/h3-6,8-9,13-15,19,27-28H,2,7H2,1H3,(H,21,29)(H,22,23,24)/t13-,14+,15-,19+/m0/s1
Affinity DataKi:  0.880nMAssay Description:Binding affinity for recombinant rat A3-adenosine receptor by the displacement of specific [125I]APNEA or [125I]-N6-(4-amino-3-iodobenzyl)-adenosine-...More data for this Ligand-Target Pair
TargetSigma non-opioid intracellular receptor 1(Homo sapiens (Human))
Virginia Commonwealth University

Curated by ChEMBL
LigandPNGBDBM50007396(4-Phenyl-1-(5-phenyl-pentyl)-piperidine | CHEMBL11...)
Show SMILES C(CCN1CCC(CC1)c1ccccc1)CCc1ccccc1
Show InChI InChI=1S/C22H29N/c1-4-10-20(11-5-1)12-6-3-9-17-23-18-15-22(16-19-23)21-13-7-2-8-14-21/h1-2,4-5,7-8,10-11,13-14,22H,3,6,9,12,15-19H2
Affinity DataKi:  0.900nMAssay Description:The compound was tested for its binding affinity towards sigma receptor in guinea pig brain membranesMore data for this Ligand-Target Pair
TargetSigma non-opioid intracellular receptor 1(Homo sapiens (Human))
Virginia Commonwealth University

Curated by ChEMBL
LigandPNGBDBM50041237(((R)-1-Methyl-2-phenyl-ethyl)-(5-phenyl-pentyl)-am...)
Show SMILES C[C@H](Cc1ccccc1)NCCCCCc1ccccc1
Show InChI InChI=1S/C20H27N/c1-18(17-20-14-7-3-8-15-20)21-16-10-4-9-13-19-11-5-2-6-12-19/h2-3,5-8,11-12,14-15,18,21H,4,9-10,13,16-17H2,1H3/t18-/m1/s1
Affinity DataKi:  0.900nMAssay Description:Binding affinity against sigma-1 receptor of guinea pig brain membranes using [3H]-pentazocine as radioligandMore data for this Ligand-Target Pair
TargetD(2) dopamine receptor(Homo sapiens (Human))
Oregon Health Sciences University

Curated by PDSP Ki Database
LigandPNGBDBM50008735((+)-3-(tert-butyl)-(3S,4aS,13bS)-2,3,4,4a,8,9,13b,...)
Show SMILES CC(C)(C)[C@]1(O)CCN2C[C@H]3c4ccccc4CCc4cccc([C@@H]2C1)c34
Show InChI InChI=1S/C25H31NO/c1-24(2,3)25(27)13-14-26-16-21-19-9-5-4-7-17(19)11-12-18-8-6-10-20(23(18)21)22(26)15-25/h4-10,21-22,27H,11-16H2,1-3H3/t21-,22-,25-/m0/s1
Affinity DataKi:  0.940nMMore data for this Ligand-Target Pair
TargetAdenosine receptor A3(Rattus norvegicus)
National Institute of Diabetes

Curated by ChEMBL
LigandPNGBDBM50118812((2S,3S,4R,5R)-3,4-Dihydroxy-5-[6-(3-iodo-benzylami...)
Show SMILES CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3cccc(I)c3)ncnc12
Show InChI InChI=1S/C18H19IN6O4/c1-20-17(28)14-12(26)13(27)18(29-14)25-8-24-11-15(22-7-23-16(11)25)21-6-9-3-2-4-10(19)5-9/h2-5,7-8,12-14,18,26-27H,6H2,1H3,(H,20,28)(H,21,22,23)/t12-,13+,14-,18+/m0/s1
Affinity DataKi:  1.10nMAssay Description:Binding affinity for rat A3-adenosine receptor expressed in chinese hamster ovarian cells (assayed by the displacement of specific [125I]-N6-(4-amino...More data for this Ligand-Target Pair
TargetSigma non-opioid intracellular receptor 1(Homo sapiens (Human))
Virginia Commonwealth University

Curated by ChEMBL
LigandPNGBDBM50007393(4-Phenyl-1-(3-phenyl-propyl)-piperidine | CHEMBL11...)
Show SMILES C(CN1CCC(CC1)c1ccccc1)Cc1ccccc1
Show InChI InChI=1S/C20H25N/c1-3-8-18(9-4-1)10-7-15-21-16-13-20(14-17-21)19-11-5-2-6-12-19/h1-6,8-9,11-12,20H,7,10,13-17H2
Affinity DataKi:  1.10nMAssay Description:The compound was tested for its binding affinity towards Sigma opioid receptor in guinea pig brain membranesMore data for this Ligand-Target Pair
TargetAdenosine receptor A3(Rattus norvegicus)
National Institute of Diabetes

Curated by ChEMBL
LigandPNGBDBM50453546(CHEMBL2113565)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3cccc(Cl)c3)ncnc12
Show InChI InChI=1S/C19H21ClN6O4/c1-2-21-18(29)15-13(27)14(28)19(30-15)26-9-25-12-16(23-8-24-17(12)26)22-7-10-4-3-5-11(20)6-10/h3-6,8-9,13-15,19,27-28H,2,7H2,1H3,(H,21,29)(H,22,23,24)/t13-,14+,15-,19+/m0/s1
Affinity DataKi:  1.10nMAssay Description:Binding affinity for recombinant rat A3-adenosine receptor by the displacement of specific [125I]APNEA or [125I]-N6-(4-amino-3-iodobenzyl)-adenosine-...More data for this Ligand-Target Pair
TargetD(2) dopamine receptor(Rattus norvegicus (rat))
Oregon Health Sciences University

Curated by PDSP Ki Database
LigandPNGBDBM50008735((+)-3-(tert-butyl)-(3S,4aS,13bS)-2,3,4,4a,8,9,13b,...)
Show SMILES CC(C)(C)[C@]1(O)CCN2C[C@H]3c4ccccc4CCc4cccc([C@@H]2C1)c34
Show InChI InChI=1S/C25H31NO/c1-24(2,3)25(27)13-14-26-16-21-19-9-5-4-7-17(19)11-12-18-8-6-10-20(23(18)21)22(26)15-25/h4-10,21-22,27H,11-16H2,1-3H3/t21-,22-,25-/m0/s1
Affinity DataKi:  1.20nMMore data for this Ligand-Target Pair
TargetAdenosine receptor A3(Rattus norvegicus)
National Institute of Diabetes

Curated by ChEMBL
LigandPNGBDBM50453529(CHEMBL2113567)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3cccc(C)c3)ncnc12
Show InChI InChI=1S/C20H24N6O4/c1-3-21-19(29)16-14(27)15(28)20(30-16)26-10-25-13-17(23-9-24-18(13)26)22-8-12-6-4-5-11(2)7-12/h4-7,9-10,14-16,20,27-28H,3,8H2,1-2H3,(H,21,29)(H,22,23,24)/t14-,15+,16-,20+/m0/s1
Affinity DataKi:  1.20nMAssay Description:Binding affinity for recombinant rat A3-adenosine receptor by the displacement of specific [125I]APNEA or [125I]-N6-(4-amino-3-iodobenzyl)-adenosine-...More data for this Ligand-Target Pair
TargetAdenosine receptor A3(Rattus norvegicus)
National Institute of Diabetes

Curated by ChEMBL
LigandPNGBDBM50106543(5-[6-(4-Amino-3-iodo-benzylamino)-purin-9-yl]-3,4-...)
Show SMILES CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3ccc(N)c(I)c3)ncnc12
Show InChI InChI=1S/C18H20IN7O4/c1-21-17(29)14-12(27)13(28)18(30-14)26-7-25-11-15(23-6-24-16(11)26)22-5-8-2-3-10(20)9(19)4-8/h2-4,6-7,12-14,18,27-28H,5,20H2,1H3,(H,21,29)(H,22,23,24)/t12-,13+,14-,18+/m0/s1
Affinity DataKi:  1.30nMAssay Description:Binding affinity for rat A3-adenosine receptor expressed in chinese hamster ovarian cells (assayed by the displacement of specific [125I]-N6-(4-amino...More data for this Ligand-Target Pair
TargetSigma non-opioid intracellular receptor 1(Homo sapiens (Human))
Virginia Commonwealth University

Curated by ChEMBL
LigandPNGBDBM50041269(CHEMBL20517 | Methyl-((R)-1-methyl-2-phenyl-ethyl)...)
Show SMILES C[C@H](Cc1ccccc1)N(C)CCCc1ccccc1
Show InChI InChI=1S/C19H25N/c1-17(16-19-12-7-4-8-13-19)20(2)15-9-14-18-10-5-3-6-11-18/h3-8,10-13,17H,9,14-16H2,1-2H3/t17-/m1/s1
Affinity DataKi:  1.30nMAssay Description:Binding affinity against sigma-1 receptor of guinea pig brain membranes using [3H]-pentazocine as radioligandMore data for this Ligand-Target Pair
TargetSigma non-opioid intracellular receptor 1(Homo sapiens (Human))
Virginia Commonwealth University

Curated by ChEMBL
LigandPNGBDBM50041273(CHEMBL19797 | Phenethyl-(7-phenyl-heptyl)-amine)
Show SMILES C(CCCNCCc1ccccc1)CCCc1ccccc1
Show InChI InChI=1S/C21H29N/c1(2-6-12-20-13-7-4-8-14-20)3-11-18-22-19-17-21-15-9-5-10-16-21/h4-5,7-10,13-16,22H,1-3,6,11-12,17-19H2
Affinity DataKi:  1.5nMAssay Description:Binding affinity against sigma-1 receptor of guinea pig brain membranes using [3H]-pentazocine as radioligandMore data for this Ligand-Target Pair
TargetD(2) dopamine receptor(Rattus norvegicus (rat))
Oregon Health Sciences University

Curated by PDSP Ki Database
LigandPNGBDBM50008735((+)-3-(tert-butyl)-(3S,4aS,13bS)-2,3,4,4a,8,9,13b,...)
Show SMILES CC(C)(C)[C@]1(O)CCN2C[C@H]3c4ccccc4CCc4cccc([C@@H]2C1)c34
Show InChI InChI=1S/C25H31NO/c1-24(2,3)25(27)13-14-26-16-21-19-9-5-4-7-17(19)11-12-18-8-6-10-20(23(18)21)22(26)15-25/h4-10,21-22,27H,11-16H2,1-3H3/t21-,22-,25-/m0/s1
Affinity DataKi:  1.60nMMore data for this Ligand-Target Pair
TargetSigma non-opioid intracellular receptor 1(Homo sapiens (Human))
Virginia Commonwealth University

Curated by ChEMBL
LigandPNGBDBM50035131((+)-(6R,11S)-6,11-dimethyl-3-(3-methyl-but-2-enyl)...)
Show SMILES C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2CC=C(C)C
Show InChI InChI=1S/C19H27NO/c1-13(2)7-9-20-10-8-19(4)14(3)18(20)11-15-5-6-16(21)12-17(15)19/h5-7,12,14,18,21H,8-11H2,1-4H3/t14-,18+,19+/m1/s1
Affinity DataKi:  1.70nMAssay Description:Tested for binding affinity against sigma 1 receptorMore data for this Ligand-Target Pair
TargetAdenosine receptor A3(Rattus norvegicus)
National Institute of Diabetes

Curated by ChEMBL
LigandPNGBDBM50453532(CHEMBL2113620)
Show SMILES CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3cccc(Br)c3)ncnc12
Show InChI InChI=1S/C18H19BrN6O4/c1-20-17(28)14-12(26)13(27)18(29-14)25-8-24-11-15(22-7-23-16(11)25)21-6-9-3-2-4-10(19)5-9/h2-5,7-8,12-14,18,26-27H,6H2,1H3,(H,20,28)(H,21,22,23)/t12-,13+,14-,18+/m0/s1
Affinity DataKi:  1.90nMAssay Description:Binding affinity for rat A3-adenosine receptor expressed in chinese hamster ovarian cells (assayed by the displacement of specific [125I]-N6-(4-amino...More data for this Ligand-Target Pair
TargetSigma non-opioid intracellular receptor 1(Homo sapiens (Human))
Virginia Commonwealth University

Curated by ChEMBL
LigandPNGBDBM50041253(Benzyl-(7-phenyl-heptyl)-amine | CHEMBL19850)
Show SMILES C(CCCNCc1ccccc1)CCCc1ccccc1
Show InChI InChI=1S/C20H27N/c1(2-6-12-19-13-7-4-8-14-19)3-11-17-21-18-20-15-9-5-10-16-20/h4-5,7-10,13-16,21H,1-3,6,11-12,17-18H2
Affinity DataKi:  2.30nMAssay Description:Binding affinity against sigma-1 receptor of guinea pig brain membranes using [3H]-pentazocine as radioligandMore data for this Ligand-Target Pair
TargetD(2) dopamine receptor(Homo sapiens (Human))
Oregon Health Sciences University

Curated by PDSP Ki Database
LigandPNGBDBM21398(4-[4-(4-Chloro-phenyl)-4-hydroxy-piperidin-1-yl]-1...)
Show SMILES OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1
Show InChI InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2
Affinity DataKi:  2.40nMMore data for this Ligand-Target Pair
TargetSigma non-opioid intracellular receptor 1(Homo sapiens (Human))
Virginia Commonwealth University

Curated by ChEMBL
LigandPNGBDBM50041247(CHEMBL280111 | Phenethyl-(4-phenyl-butyl)-amine)
Show SMILES C(CCc1ccccc1)CNCCc1ccccc1
Show InChI InChI=1S/C18H23N/c1-3-9-17(10-4-1)13-7-8-15-19-16-14-18-11-5-2-6-12-18/h1-6,9-12,19H,7-8,13-16H2
Affinity DataKi:  2.60nMAssay Description:Binding affinity against sigma-1 receptor of guinea pig brain membranes using [3H]-pentazocine as radioligandMore data for this Ligand-Target Pair
TargetSigma non-opioid intracellular receptor 1(Homo sapiens (Human))
Virginia Commonwealth University

Curated by ChEMBL
LigandPNGBDBM50007401(1-Phenyl-4-(4-phenyl-butyl)-piperazine | CHEMBL858...)
Show SMILES C(CCc1ccccc1)CN1CCN(CC1)c1ccccc1
Show InChI InChI=1S/C20H26N2/c1-3-9-19(10-4-1)11-7-8-14-21-15-17-22(18-16-21)20-12-5-2-6-13-20/h1-6,9-10,12-13H,7-8,11,14-18H2
Affinity DataKi:  2.60nMAssay Description:Binding affinity of the compound towards sigma receptor in guinea pig brain membranes using [3H]-DTG as radioligandMore data for this Ligand-Target Pair
TargetSigma non-opioid intracellular receptor 1(Homo sapiens (Human))
Virginia Commonwealth University

Curated by ChEMBL
LigandPNGBDBM50368228(CHEMBL1907650)
Show SMILES C[C@@H](Cc1ccccc1)N(C)CCCCCc1ccccc1
Show InChI InChI=1S/C21H29N/c1-19(18-21-15-8-4-9-16-21)22(2)17-11-5-10-14-20-12-6-3-7-13-20/h3-4,6-9,12-13,15-16,19H,5,10-11,14,17-18H2,1-2H3/t19-/m0/s1
Affinity DataKi:  2.60nMAssay Description:Binding affinity towards sigma opioid receptor in guinea pig cerebral homogenate using [3H]DTG as radioligandMore data for this Ligand-Target Pair
TargetSigma non-opioid intracellular receptor 1(Homo sapiens (Human))
Virginia Commonwealth University

Curated by ChEMBL
LigandPNGBDBM50041241((1-Benzyl-butyl)-(4-phenyl-butyl)-amine | CHEMBL43...)
Show SMILES CCCC(Cc1ccccc1)NCCCCc1ccccc1
Show InChI InChI=1S/C21H29N/c1-2-11-21(18-20-15-7-4-8-16-20)22-17-10-9-14-19-12-5-3-6-13-19/h3-8,12-13,15-16,21-22H,2,9-11,14,17-18H2,1H3
Affinity DataKi:  2.70nMAssay Description:Binding affinity against sigma-1 receptor of guinea pig brain membranes using [3H]-pentazocine as radioligandMore data for this Ligand-Target Pair
TargetSigma non-opioid intracellular receptor 1(Homo sapiens (Human))
Virginia Commonwealth University

Curated by ChEMBL
LigandPNGBDBM50007409(1-Naphthalen-2-yl-4-(3-phenyl-propyl)-piperazine |...)
Show SMILES C(CN1CCN(CC1)c1ccc2ccccc2c1)Cc1ccccc1
Show InChI InChI=1S/C23H26N2/c1-2-7-20(8-3-1)9-6-14-24-15-17-25(18-16-24)23-13-12-21-10-4-5-11-22(21)19-23/h1-5,7-8,10-13,19H,6,9,14-18H2
Affinity DataKi:  2.80nMAssay Description:Binding affinity of the compound towards sigma receptor in guinea pig brain membranes using [3H]-DTG as radioligandMore data for this Ligand-Target Pair
TargetAdenosine receptor A3(Rattus norvegicus)
National Institute of Diabetes

Curated by ChEMBL
LigandPNGBDBM50453543(CHEMBL2113570)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3ccccc3[N+]([O-])=O)ncnc12
Show InChI InChI=1S/C19H21N7O6/c1-2-20-18(29)15-13(27)14(28)19(32-15)25-9-24-12-16(22-8-23-17(12)25)21-7-10-5-3-4-6-11(10)26(30)31/h3-6,8-9,13-15,19,27-28H,2,7H2,1H3,(H,20,29)(H,21,22,23)/t13-,14+,15-,19+/m0/s1
Affinity DataKi:  2.80nMAssay Description:Binding affinity for recombinant rat A3-adenosine receptor by the displacement of specific [125I]APNEA or [125I]-N6-(4-amino-3-iodobenzyl)-adenosine-...More data for this Ligand-Target Pair
TargetAdenosine receptor A3(Rattus norvegicus)
National Institute of Diabetes

Curated by ChEMBL
LigandPNGBDBM50368979(CHEMBL610426)
Show SMILES CCNC(=O)[C@H]1OC([C@H](O)[C@@H]1O)n1cnc2c(NCc3cccc(Br)c3)ncnc12
Show InChI InChI=1S/C19H21BrN6O4/c1-2-21-18(29)15-13(27)14(28)19(30-15)26-9-25-12-16(23-8-24-17(12)26)22-7-10-4-3-5-11(20)6-10/h3-6,8-9,13-15,19,27-28H,2,7H2,1H3,(H,21,29)(H,22,23,24)/t13-,14+,15-,19?/m0/s1
Affinity DataKi:  2.80nMAssay Description:Binding affinity for rat A3-adenosine receptor expressed in chinese hamster ovarian cells (assayed by the displacement of specific [125I]-N6-(4-amino...More data for this Ligand-Target Pair
TargetSigma non-opioid intracellular receptor 1(Homo sapiens (Human))
Virginia Commonwealth University

Curated by ChEMBL
LigandPNGBDBM50007410(1-(4-Chloro-phenyl)-4-(3-phenyl-propyl)-piperazine...)
Show SMILES Clc1ccc(cc1)N1CCN(CCCc2ccccc2)CC1
Show InChI InChI=1S/C19H23ClN2/c20-18-8-10-19(11-9-18)22-15-13-21(14-16-22)12-4-7-17-5-2-1-3-6-17/h1-3,5-6,8-11H,4,7,12-16H2
Affinity DataKi:  2.90nMAssay Description:Binding affinity of the compound towards sigma receptor in guinea pig brain membranes using [3H]-DTG as radioligandMore data for this Ligand-Target Pair
TargetSigma non-opioid intracellular receptor 1(Homo sapiens (Human))
Virginia Commonwealth University

Curated by ChEMBL
LigandPNGBDBM50007398(4-Phenyl-1-(3-phenyl-propyl)-piperidin-4-ol | 4-ph...)
Show SMILES OC1(CCN(CCCc2ccccc2)CC1)c1ccccc1
Show InChI InChI=1S/C20H25NO/c22-20(19-11-5-2-6-12-19)13-16-21(17-14-20)15-7-10-18-8-3-1-4-9-18/h1-6,8-9,11-12,22H,7,10,13-17H2
Affinity DataKi:  3nMAssay Description:The compound was tested for its binding affinity towards Sigma opioid receptor in guinea pig brain membranesMore data for this Ligand-Target Pair
TargetAdenosine receptor A1(Rattus norvegicus (rat))
National Institute of Diabetes

Curated by ChEMBL
LigandPNGBDBM50453531(CHEMBL2113639)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N[C@H](C)c3ccccc3)ncnc12
Show InChI InChI=1S/C20H24N6O4/c1-3-21-19(29)16-14(27)15(28)20(30-16)26-10-24-13-17(22-9-23-18(13)26)25-11(2)12-7-5-4-6-8-12/h4-11,14-16,20,27-28H,3H2,1-2H3,(H,21,29)(H,22,23,25)/t11-,14+,15-,16+,20-/m1/s1
Affinity DataKi:  3.20nMAssay Description:Binding affinity for A1-adenosine receptor by the displacement of specific [3H]-PIA binding in rat brain was determinedMore data for this Ligand-Target Pair
TargetSigma non-opioid intracellular receptor 1(Homo sapiens (Human))
Virginia Commonwealth University

Curated by ChEMBL
LigandPNGBDBM50006969(CHEMBL20768 | [2-(4-Ethoxy-phenyl)-1-methyl-ethyl]...)
Show SMILES CCOc1ccc(CC(C)NCCCc2ccccc2)cc1
Show InChI InChI=1S/C20H27NO/c1-3-22-20-13-11-19(12-14-20)16-17(2)21-15-7-10-18-8-5-4-6-9-18/h4-6,8-9,11-14,17,21H,3,7,10,15-16H2,1-2H3
Affinity DataKi:  3.40nMAssay Description:Binding affinity against sigma-1 receptor of guinea pig brain membranes using [3H]-pentazocine as radioligandMore data for this Ligand-Target Pair
TargetSigma non-opioid intracellular receptor 1(RAT)
Virginia Commonwealth University

Curated by ChEMBL
LigandPNGBDBM50009049((+/-)(1-Methyl-2-phenyl-ethyl)-(4-phenyl-butyl)-am...)
Show SMILES CC(Cc1ccccc1)NCCCCc1ccccc1
Show InChI InChI=1S/C19H25N/c1-17(16-19-13-6-3-7-14-19)20-15-9-8-12-18-10-4-2-5-11-18/h2-7,10-11,13-14,17,20H,8-9,12,15-16H2,1H3
Affinity DataKi:  3.90nMAssay Description:Binding affinity towards sigma opioid receptor was determined in rat cerebral homogenate using [3H]haloperidol as radioligandMore data for this Ligand-Target Pair
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