Compile Data Set for Download or QSAR
Found 280 with Last Name = 'roof' and Initial = 'r'
TargetD(3) dopamine receptor(Homo sapiens (Human))
National Institute on Drug Abuse-Intramural Research Program

Curated by ChEMBL
LigandPNGBDBM50119380(CHEMBL25236 | CHEMBL540612 | N-(4-(4-(2-methoxyphe...)
Show SMILES COc1ccccc1N1CCN(CCCCNC(=O)c2ccc3ccccc3c2)CC1
Show InChI InChI=1S/C26H31N3O2/c1-31-25-11-5-4-10-24(25)29-18-16-28(17-19-29)15-7-6-14-27-26(30)23-13-12-21-8-2-3-9-22(21)20-23/h2-5,8-13,20H,6-7,14-19H2,1H3,(H,27,30)
Affinity DataKi:  0.300nMAssay Description:Displacement of [125I]-IABN from human dopamine D3 receptor expressed in HEK293 cells after 60 mins by gamma countingMore data for this Ligand-Target Pair
TargetAlpha-2C adrenergic receptor(Homo sapiens (Human))
Pfizer Inc

Curated by ChEMBL
LigandPNGBDBM50263671(2-(tert-butylamino)-N-(2-(4-((2,3-dihydrobenzo[b][...)
Show SMILES CC(C)(C)Nc1ncccc1C(=O)NCCN1CCCN(CC2COc3ccccc3O2)CC1
Show InChI InChI=1S/C26H37N5O3/c1-26(2,3)29-24-21(8-6-11-27-24)25(32)28-12-15-30-13-7-14-31(17-16-30)18-20-19-33-22-9-4-5-10-23(22)34-20/h4-6,8-11,20H,7,12-19H2,1-3H3,(H,27,29)(H,28,32)
Affinity DataKi:  0.5nMAssay Description:Binding affinity at human recombinant adrenergic alpha2C receptor expressed in CHO cells by radioligand binding assayMore data for this Ligand-Target Pair
TargetAlpha-2C adrenergic receptor(Homo sapiens (Human))
Pfizer Inc

Curated by ChEMBL
LigandPNGBDBM50263673(6-butoxy-N-(2-(4-((2,3-dihydrobenzo[b][1,4]dioxin-...)
Show SMILES CCCCOc1cccc(n1)C(=O)NCCN1CCCN(CC2COc3ccccc3O2)CC1
Show InChI InChI=1S/C26H36N4O4/c1-2-3-18-32-25-11-6-8-22(28-25)26(31)27-12-15-29-13-7-14-30(17-16-29)19-21-20-33-23-9-4-5-10-24(23)34-21/h4-6,8-11,21H,2-3,7,12-20H2,1H3,(H,27,31)
Affinity DataKi:  0.600nMAssay Description:Binding affinity at human recombinant adrenergic alpha2C receptor expressed in CHO cells by radioligand binding assayMore data for this Ligand-Target Pair
Target5-hydroxytryptamine receptor 6(Homo sapiens (Human))
Pfizer Inc

LigandPNGBDBM28586(1-{3-[(3-chlorophenyl)methoxy]-2-methylphenyl}pipe...)
Show SMILES Cc1c(OCc2cccc(Cl)c2)cccc1N1CCNCC1
Show InChI InChI=1S/C18H21ClN2O/c1-14-17(21-10-8-20-9-11-21)6-3-7-18(14)22-13-15-4-2-5-16(19)12-15/h2-7,12,20H,8-11,13H2,1H3
Affinity DataKi:  0.600nM ΔG°:  -52.1kJ/molepH: 7.5 T: 2°CAssay Description:Competition experiments were performed in the presence radioligand with membrane protein (obtained from cells expressing the receptor) and test compo...More data for this Ligand-Target Pair
Target5-hydroxytryptamine receptor 6(Homo sapiens (Human))
Pfizer Inc

LigandPNGBDBM28583(5-chloro-N-[4-methoxy-3-(piperazin-1-yl)phenyl]-3-...)
Show SMILES COc1ccc(NS(=O)(=O)c2sc3ccc(Cl)cc3c2C)cc1N1CCNCC1
Show InChI InChI=1S/C20H22ClN3O3S2/c1-13-16-11-14(21)3-6-19(16)28-20(13)29(25,26)23-15-4-5-18(27-2)17(12-15)24-9-7-22-8-10-24/h3-6,11-12,22-23H,7-10H2,1-2H3
Affinity DataKi:  0.660nM ΔG°:  -51.9kJ/molepH: 7.5 T: 2°CAssay Description:Competition experiments were performed in the presence radioligand with membrane protein (obtained from cells expressing the receptor) and test compo...More data for this Ligand-Target Pair
TargetD(3) dopamine receptor(Homo sapiens (Human))
National Institute on Drug Abuse-Intramural Research Program

Curated by ChEMBL
LigandPNGBDBM50161214(CHEMBL180010 | N-(4-(4-(2,3-dichlorophenyl)piperaz...)
Show SMILES Clc1cccc(N2CCN(C\C=C\CNC(=O)c3ccc(cc3)-c3ccccn3)CC2)c1Cl
Show InChI InChI=1S/C26H26Cl2N4O/c27-22-6-5-8-24(25(22)28)32-18-16-31(17-19-32)15-4-3-14-30-26(33)21-11-9-20(10-12-21)23-7-1-2-13-29-23/h1-13H,14-19H2,(H,30,33)/b4-3+
Affinity DataKi:  0.700nMAssay Description:Displacement of [125I]-IABN from human dopamine D3 receptor expressed in HEK293 cells after 60 mins by gamma countingMore data for this Ligand-Target Pair
TargetD(3) dopamine receptor(Homo sapiens (Human))
National Institute on Drug Abuse-Intramural Research Program

Curated by ChEMBL
LigandPNGBDBM50119384(Benzofuran-2-carboxylic acid {4-[4-(2,3-dichloro-p...)
Show SMILES Clc1cccc(N2CCN(CCCCNC(=O)c3cc4ccccc4o3)CC2)c1Cl
Show InChI InChI=1S/C23H25Cl2N3O2/c24-18-7-5-8-19(22(18)25)28-14-12-27(13-15-28)11-4-3-10-26-23(29)21-16-17-6-1-2-9-20(17)30-21/h1-2,5-9,16H,3-4,10-15H2,(H,26,29)
Affinity DataKi:  0.800nMAssay Description:Displacement of [125I]-IABN from human dopamine D3 receptor expressed in HEK293 cells after 60 mins by gamma countingMore data for this Ligand-Target Pair
TargetAlpha-2C adrenergic receptor(Homo sapiens (Human))
Pfizer Inc

Curated by ChEMBL
LigandPNGBDBM50263672(2-butoxy-N-(2-(4-((2,3-dihydrobenzo[b][1,4]dioxin-...)
Show SMILES CCCCOc1ncccc1C(=O)NCCN1CCCN(CC2COc3ccccc3O2)CC1
Show InChI InChI=1S/C26H36N4O4/c1-2-3-18-32-26-22(8-6-11-28-26)25(31)27-12-15-29-13-7-14-30(17-16-29)19-21-20-33-23-9-4-5-10-24(23)34-21/h4-6,8-11,21H,2-3,7,12-20H2,1H3,(H,27,31)
Affinity DataKi:  0.800nMAssay Description:Binding affinity at human recombinant adrenergic alpha2C receptor expressed in CHO cells by radioligand binding assayMore data for this Ligand-Target Pair
TargetAlpha-2C adrenergic receptor(Homo sapiens (Human))
Pfizer Inc

Curated by ChEMBL
LigandPNGBDBM50263621(2-(3-cyanophenoxy)-N-(2-(4-((2,3-dihydrobenzo[b][1...)
Show SMILES O=C(NCCN1CCCN(CC2COc3ccccc3O2)CC1)c1cccnc1Oc1cccc(c1)C#N
Show InChI InChI=1S/C29H31N5O4/c30-19-22-6-3-7-23(18-22)38-29-25(8-4-11-32-29)28(35)31-12-15-33-13-5-14-34(17-16-33)20-24-21-36-26-9-1-2-10-27(26)37-24/h1-4,6-11,18,24H,5,12-17,20-21H2,(H,31,35)
Affinity DataKi:  0.800nMAssay Description:Binding affinity at human recombinant adrenergic alpha2C receptor expressed in CHO cells by radioligand binding assayMore data for this Ligand-Target Pair
TargetD(3) dopamine receptor(Homo sapiens (Human))
National Institute on Drug Abuse-Intramural Research Program

Curated by ChEMBL
LigandPNGBDBM50343810(CHEMBL1774552 | benzo[b]thiophene-2-carboxylic aci...)
Show SMILES Clc1cccc(N2CCN(CCCCNC(=O)c3csc4ccccc34)CC2)c1Cl
Show InChI InChI=1S/C23H25Cl2N3OS/c24-19-7-5-8-20(22(19)25)28-14-12-27(13-15-28)11-4-3-10-26-23(29)18-16-30-21-9-2-1-6-17(18)21/h1-2,5-9,16H,3-4,10-15H2,(H,26,29)
Affinity DataKi:  0.800nMAssay Description:Displacement of [125I]-IABN from human dopamine D3 receptor expressed in HEK293 cells after 60 mins by gamma countingMore data for this Ligand-Target Pair
TargetAlpha-2C adrenergic receptor(Homo sapiens (Human))
Pfizer Inc

Curated by ChEMBL
LigandPNGBDBM50263774((S)-N-{2-[4-(2,3-dihydro-benzo[1,4]dioxin-2-ylmeth...)
Show SMILES O=C(NCCN1CCCN(C[C@H]2COc3ccccc3O2)CC1)c1cccnc1Oc1ccccc1
Show InChI InChI=1S/C28H32N4O4/c33-27(24-10-6-13-30-28(24)36-22-8-2-1-3-9-22)29-14-17-31-15-7-16-32(19-18-31)20-23-21-34-25-11-4-5-12-26(25)35-23/h1-6,8-13,23H,7,14-21H2,(H,29,33)/t23-/m0/s1
Affinity DataKi:  0.900nMAssay Description:Binding affinity at human recombinant adrenergic alpha2C receptor expressed in CHO cells by radioligand binding assayMore data for this Ligand-Target Pair
Target5-hydroxytryptamine receptor 6(Homo sapiens (Human))
Pfizer Inc

LigandPNGBDBM28584(1-[3-(benzyloxy)-2-methylphenyl]piperazine | tolyl...)
Show SMILES Cc1c(OCc2ccccc2)cccc1N1CCNCC1
Show InChI InChI=1S/C18H22N2O/c1-15-17(20-12-10-19-11-13-20)8-5-9-18(15)21-14-16-6-3-2-4-7-16/h2-9,19H,10-14H2,1H3
Affinity DataKi:  1.30nM ΔG°:  -50.2kJ/molepH: 7.5 T: 2°CAssay Description:Competition experiments were performed in the presence radioligand with membrane protein (obtained from cells expressing the receptor) and test compo...More data for this Ligand-Target Pair
TargetD(3) dopamine receptor(Homo sapiens (Human))
National Institute on Drug Abuse-Intramural Research Program

Curated by ChEMBL
LigandPNGBDBM50343798(CHEMBL1774541 | N-(4-(4-(2,3-Dichlorophenyl)pipera...)
Show SMILES COc1ccc2[nH]c(cc2c1)C(=O)NCCC(F)CN1CCN(CC1)c1cccc(Cl)c1Cl
Show InChI InChI=1S/C24H27Cl2FN4O2/c1-33-18-5-6-20-16(13-18)14-21(29-20)24(32)28-8-7-17(27)15-30-9-11-31(12-10-30)22-4-2-3-19(25)23(22)26/h2-6,13-14,17,29H,7-12,15H2,1H3,(H,28,32)
Affinity DataKi:  1.5nMAssay Description:Displacement of [125I]-IABN from human dopamine D3 receptor expressed in HEK293 cells after 60 mins by gamma countingMore data for this Ligand-Target Pair
Target5-hydroxytryptamine receptor 6(Homo sapiens (Human))
Pfizer Inc

LigandPNGBDBM28635(2-methyl-3-(piperidin-4-yl)phenyl naphthalene-1-su...)
Show SMILES Cc1c(OS(=O)(=O)c2cccc3ccccc23)cccc1C1CCNCC1
Show InChI InChI=1S/C22H23NO3S/c1-16-19(18-12-14-23-15-13-18)9-5-10-21(16)26-27(24,25)22-11-4-7-17-6-2-3-8-20(17)22/h2-11,18,23H,12-15H2,1H3
Affinity DataKi:  1.5nM ΔG°:  -50.4kJ/moleT: 2°CAssay Description:Competition experiments were performed in the presence radioligand with membrane protein (obtained from cells expressing the receptor) and test compo...More data for this Ligand-Target Pair
TargetAlpha-2C adrenergic receptor(Homo sapiens (Human))
Pfizer Inc

Curated by ChEMBL
LigandPNGBDBM50263725(1-((2,3-dihydrobenzo[b][1,4]dioxin-2-yl)methyl)-4-...)
Show SMILES C(C1COc2ccccc2O1)N1CCCN(Cc2nc(no2)-c2cccnc2Oc2ccccc2)CC1
Show InChI InChI=1S/C28H29N5O4/c1-2-8-21(9-3-1)36-28-23(10-6-13-29-28)27-30-26(37-31-27)19-33-15-7-14-32(16-17-33)18-22-20-34-24-11-4-5-12-25(24)35-22/h1-6,8-13,22H,7,14-20H2
Affinity DataKi:  1.70nMAssay Description:Antagonist activity at human recombinant adrenergic Alpha-2C receptor expressed in CHO cells assessed as inhibition of NE-induced calcium mobilizatio...More data for this Ligand-Target Pair
TargetAlpha-2C adrenergic receptor(Homo sapiens (Human))
Pfizer Inc

Curated by ChEMBL
LigandPNGBDBM50263725(1-((2,3-dihydrobenzo[b][1,4]dioxin-2-yl)methyl)-4-...)
Show SMILES C(C1COc2ccccc2O1)N1CCCN(Cc2nc(no2)-c2cccnc2Oc2ccccc2)CC1
Show InChI InChI=1S/C28H29N5O4/c1-2-8-21(9-3-1)36-28-23(10-6-13-29-28)27-30-26(37-31-27)19-33-15-7-14-32(16-17-33)18-22-20-34-24-11-4-5-12-25(24)35-22/h1-6,8-13,22H,7,14-20H2
Affinity DataKi:  1.90nMAssay Description:Binding affinity at human recombinant adrenergic alpha2C receptor expressed in CHO cells by radioligand binding assayMore data for this Ligand-Target Pair
TargetAlpha-2C adrenergic receptor(Homo sapiens (Human))
Pfizer Inc

Curated by ChEMBL
LigandPNGBDBM50263774((S)-N-{2-[4-(2,3-dihydro-benzo[1,4]dioxin-2-ylmeth...)
Show SMILES O=C(NCCN1CCCN(C[C@H]2COc3ccccc3O2)CC1)c1cccnc1Oc1ccccc1
Show InChI InChI=1S/C28H32N4O4/c33-27(24-10-6-13-30-28(24)36-22-8-2-1-3-9-22)29-14-17-31-15-7-16-32(19-18-31)20-23-21-34-25-11-4-5-12-26(25)35-23/h1-6,8-13,23H,7,14-21H2,(H,29,33)/t23-/m0/s1
Affinity DataKi:  1.90nMAssay Description:Antagonist activity at human recombinant adrenergic Alpha-2C receptor expressed in CHO cells assessed as inhibition of NE-induced calcium mobilizatio...More data for this Ligand-Target Pair
TargetAlpha-2C adrenergic receptor(Homo sapiens (Human))
Pfizer Inc

Curated by ChEMBL
LigandPNGBDBM50263621(2-(3-cyanophenoxy)-N-(2-(4-((2,3-dihydrobenzo[b][1...)
Show SMILES O=C(NCCN1CCCN(CC2COc3ccccc3O2)CC1)c1cccnc1Oc1cccc(c1)C#N
Show InChI InChI=1S/C29H31N5O4/c30-19-22-6-3-7-23(18-22)38-29-25(8-4-11-32-29)28(35)31-12-15-33-13-5-14-34(17-16-33)20-24-21-36-26-9-1-2-10-27(26)37-24/h1-4,6-11,18,24H,5,12-17,20-21H2,(H,31,35)
Affinity DataKi:  1.90nMAssay Description:Antagonist activity at human recombinant adrenergic Alpha-2C receptor expressed in CHO cells assessed as inhibition of NE-induced calcium mobilizatio...More data for this Ligand-Target Pair
TargetD(3) dopamine receptor(Homo sapiens (Human))
National Institute on Drug Abuse-Intramural Research Program

Curated by ChEMBL
LigandPNGBDBM50071959(9H-Fluorene-2-carboxylic acid {4-[4-(2,3-dichloro-...)
Show SMILES Clc1cccc(N2CCN(CCCCNC(=O)c3ccc-4c(Cc5ccccc-45)c3)CC2)c1Cl
Show InChI InChI=1S/C28H29Cl2N3O/c29-25-8-5-9-26(27(25)30)33-16-14-32(15-17-33)13-4-3-12-31-28(34)21-10-11-24-22(19-21)18-20-6-1-2-7-23(20)24/h1-2,5-11,19H,3-4,12-18H2,(H,31,34)
Affinity DataKi:  2nMAssay Description:Displacement of [125I]-IABN from human dopamine D3 receptor expressed in HEK293 cells after 60 mins by gamma countingMore data for this Ligand-Target Pair
Target5-hydroxytryptamine receptor 6(Homo sapiens (Human))
Pfizer Inc

LigandPNGBDBM28620(2-[1-(3-chlorophenyl)-2,2,2-trifluoroethoxy]-3-met...)
Show SMILES Cc1c(OC(c2cccc(Cl)c2)C(F)(F)F)nccc1C1CCNCC1
Show InChI InChI=1S/C19H20ClF3N2O/c1-12-16(13-5-8-24-9-6-13)7-10-25-18(12)26-17(19(21,22)23)14-3-2-4-15(20)11-14/h2-4,7,10-11,13,17,24H,5-6,8-9H2,1H3
Affinity DataKi:  2.40nM ΔG°:  -49.2kJ/moleT: 2°CAssay Description:Competition experiments were performed in the presence radioligand with membrane protein (obtained from cells expressing the receptor) and test compo...More data for this Ligand-Target Pair
TargetAlpha-2C adrenergic receptor(Homo sapiens (Human))
Pfizer Inc

Curated by ChEMBL
LigandPNGBDBM50263724(1-((2,3-dihydrobenzo[b][1,4]dioxin-2-yl)methyl)-4-...)
Show SMILES C(CN1CCCN(CC2COc3ccccc3O2)CC1)OCc1cccnc1Oc1ccccc1
Show InChI InChI=1S/C28H33N3O4/c1-2-9-24(10-3-1)35-28-23(8-6-13-29-28)21-32-19-18-30-14-7-15-31(17-16-30)20-25-22-33-26-11-4-5-12-27(26)34-25/h1-6,8-13,25H,7,14-22H2
Affinity DataKi:  2.5nMAssay Description:Binding affinity at human recombinant adrenergic alpha2C receptor expressed in CHO cells by radioligand binding assayMore data for this Ligand-Target Pair
Target5-hydroxytryptamine receptor 6(Homo sapiens (Human))
Pfizer Inc

LigandPNGBDBM28594(4-{3-[(3-fluorophenyl)methoxy]-2-methylphenyl}pipe...)
Show SMILES Cc1c(OCc2cccc(F)c2)cccc1C1CCNCC1
Show InChI InChI=1S/C19H22FNO/c1-14-18(16-8-10-21-11-9-16)6-3-7-19(14)22-13-15-4-2-5-17(20)12-15/h2-7,12,16,21H,8-11,13H2,1H3
Affinity DataKi:  2.5nM ΔG°:  -48.6kJ/molepH: 7.5 T: 2°CAssay Description:Competition experiments were performed in the presence radioligand with membrane protein (obtained from cells expressing the receptor) and test compo...More data for this Ligand-Target Pair
TargetD(3) dopamine receptor(Homo sapiens (Human))
National Institute on Drug Abuse-Intramural Research Program

Curated by ChEMBL
LigandPNGBDBM50343794(CHEMBL1774537 | N-(4-(4-(2,3-Dichlorophenyl)pipera...)
Show SMILES FC(CCNC(=O)c1ccc-2c(Cc3ccccc-23)c1)CN1CCN(CC1)c1cccc(Cl)c1Cl
Show InChI InChI=1S/C28H28Cl2FN3O/c29-25-6-3-7-26(27(25)30)34-14-12-33(13-15-34)18-22(31)10-11-32-28(35)20-8-9-24-21(17-20)16-19-4-1-2-5-23(19)24/h1-9,17,22H,10-16,18H2,(H,32,35)
Affinity DataKi:  2.60nMAssay Description:Displacement of [125I]-IABN from human dopamine D3 receptor expressed in HEK293 cells after 60 mins by gamma countingMore data for this Ligand-Target Pair
Target5-hydroxytryptamine receptor 6(Homo sapiens (Human))
Pfizer Inc

LigandPNGBDBM28636(2-methyl-3-(piperidin-4-yl)phenyl naphthalene-2-su...)
Show SMILES Cc1c(OS(=O)(=O)c2ccc3ccccc3c2)cccc1C1CCNCC1
Show InChI InChI=1S/C22H23NO3S/c1-16-21(18-11-13-23-14-12-18)7-4-8-22(16)26-27(24,25)20-10-9-17-5-2-3-6-19(17)15-20/h2-10,15,18,23H,11-14H2,1H3
Affinity DataKi:  2.70nM ΔG°:  -48.9kJ/moleT: 2°CAssay Description:Competition experiments were performed in the presence radioligand with membrane protein (obtained from cells expressing the receptor) and test compo...More data for this Ligand-Target Pair
Target5-hydroxytryptamine receptor 6(Homo sapiens (Human))
Pfizer Inc

LigandPNGBDBM28603(4-{3-[(1S)-1-(3-chlorophenyl)ethoxy]-2-methylpheny...)
Show SMILES C[C@H](Oc1cccc(C2CCNCC2)c1C)c1cccc(Cl)c1
Show InChI InChI=1S/C20H24ClNO/c1-14-19(16-9-11-22-12-10-16)7-4-8-20(14)23-15(2)17-5-3-6-18(21)13-17/h3-8,13,15-16,22H,9-12H2,1-2H3/t15-/m0/s1
Affinity DataKi:  2.80nM ΔG°:  -48.3kJ/molepH: 7.5 T: 2°CAssay Description:Competition experiments were performed in the presence radioligand with membrane protein (obtained from cells expressing the receptor) and test compo...More data for this Ligand-Target Pair
TargetD(3) dopamine receptor(Homo sapiens (Human))
National Institute on Drug Abuse-Intramural Research Program

Curated by ChEMBL
LigandPNGBDBM50343796(CHEMBL1774539 | N-(4-(4-(2,3-Dichlorophenyl)pipera...)
Show SMILES FC(CCNC(=O)c1cc2ccccc2s1)CN1CCN(CC1)c1cccc(Cl)c1Cl
Show InChI InChI=1S/C23H24Cl2FN3OS/c24-18-5-3-6-19(22(18)25)29-12-10-28(11-13-29)15-17(26)8-9-27-23(30)21-14-16-4-1-2-7-20(16)31-21/h1-7,14,17H,8-13,15H2,(H,27,30)
Affinity DataKi:  2.90nMAssay Description:Displacement of [125I]-IABN from human dopamine D3 receptor expressed in HEK293 cells after 60 mins by gamma countingMore data for this Ligand-Target Pair
TargetAlpha-2C adrenergic receptor(Homo sapiens (Human))
Pfizer Inc

Curated by ChEMBL
LigandPNGBDBM50263620(CHEMBL478026 | N-(2-(4-((2,3-dihydrobenzo[b][1,4]d...)
Show SMILES O=C(NCCN1CCN(CC2COc3ccccc3O2)CC1)c1cccnc1Oc1ccccc1
Show InChI InChI=1S/C27H30N4O4/c32-26(23-9-6-12-29-27(23)35-21-7-2-1-3-8-21)28-13-14-30-15-17-31(18-16-30)19-22-20-33-24-10-4-5-11-25(24)34-22/h1-12,22H,13-20H2,(H,28,32)
Affinity DataKi:  3nMAssay Description:Binding affinity at human recombinant adrenergic alpha2C receptor expressed in CHO cells by radioligand binding assayMore data for this Ligand-Target Pair
Target5-hydroxytryptamine receptor 6(Homo sapiens (Human))
Pfizer Inc

LigandPNGBDBM28595(4-{3-[(3-chlorophenyl)methoxy]-2-methylphenyl}pipe...)
Show SMILES Cc1c(OCc2cccc(Cl)c2)cccc1C1CCNCC1
Show InChI InChI=1S/C19H22ClNO/c1-14-18(16-8-10-21-11-9-16)6-3-7-19(14)22-13-15-4-2-5-17(20)12-15/h2-7,12,16,21H,8-11,13H2,1H3
Affinity DataKi:  3.30nM ΔG°:  -47.9kJ/molepH: 7.5 T: 2°CAssay Description:Competition experiments were performed in the presence radioligand with membrane protein (obtained from cells expressing the receptor) and test compo...More data for this Ligand-Target Pair
Target5-hydroxytryptamine receptor 6(Homo sapiens (Human))
Pfizer Inc

LigandPNGBDBM28623(4-[3-(3-chlorophenoxymethyl)-2-methylphenyl]piperi...)
Show SMILES Cc1c(COc2cccc(Cl)c2)cccc1C1CCNCC1
Show InChI InChI=1S/C19H22ClNO/c1-14-16(13-22-18-6-3-5-17(20)12-18)4-2-7-19(14)15-8-10-21-11-9-15/h2-7,12,15,21H,8-11,13H2,1H3
Affinity DataKi:  3.5nM ΔG°:  -48.3kJ/moleT: 2°CAssay Description:Competition experiments were performed in the presence radioligand with membrane protein (obtained from cells expressing the receptor) and test compo...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetAlpha-2C adrenergic receptor(Homo sapiens (Human))
Pfizer Inc

Curated by ChEMBL
LigandPNGBDBM50263673(6-butoxy-N-(2-(4-((2,3-dihydrobenzo[b][1,4]dioxin-...)
Show SMILES CCCCOc1cccc(n1)C(=O)NCCN1CCCN(CC2COc3ccccc3O2)CC1
Show InChI InChI=1S/C26H36N4O4/c1-2-3-18-32-25-11-6-8-22(28-25)26(31)27-12-15-29-13-7-14-30(17-16-29)19-21-20-33-23-9-4-5-10-24(23)34-21/h4-6,8-11,21H,2-3,7,12-20H2,1H3,(H,27,31)
Affinity DataKi:  3.80nMAssay Description:Antagonist activity at human recombinant adrenergic Alpha-2C receptor expressed in CHO cells assessed as inhibition of NE-induced calcium mobilizatio...More data for this Ligand-Target Pair
TargetD(3) dopamine receptor(Homo sapiens (Human))
National Institute on Drug Abuse-Intramural Research Program

Curated by ChEMBL
LigandPNGBDBM50343795(CHEMBL1774538 | N-(3-Fluoro-4-(4-(2-methoxyphenyl)...)
Show SMILES COc1ccccc1N1CCN(CC(F)CCNC(=O)c2cc3ccccc3s2)CC1
Show InChI InChI=1S/C24H28FN3O2S/c1-30-21-8-4-3-7-20(21)28-14-12-27(13-15-28)17-19(25)10-11-26-24(29)23-16-18-6-2-5-9-22(18)31-23/h2-9,16,19H,10-15,17H2,1H3,(H,26,29)
Affinity DataKi:  3.80nMAssay Description:Displacement of [125I]-IABN from human dopamine D3 receptor expressed in HEK293 cells after 60 mins by gamma countingMore data for this Ligand-Target Pair
TargetD(3) dopamine receptor(Homo sapiens (Human))
National Institute on Drug Abuse-Intramural Research Program

Curated by ChEMBL
LigandPNGBDBM50343793(CHEMBL1774535 | N-(4-(4-(2,3-Dichlorophenyl)pipera...)
Show SMILES FC(CCNC(=O)c1cc2ccccc2[nH]1)CN1CCN(CC1)c1cccc(Cl)c1Cl
Show InChI InChI=1S/C23H25Cl2FN4O/c24-18-5-3-7-21(22(18)25)30-12-10-29(11-13-30)15-17(26)8-9-27-23(31)20-14-16-4-1-2-6-19(16)28-20/h1-7,14,17,28H,8-13,15H2,(H,27,31)
Affinity DataKi:  4nMAssay Description:Displacement of [125I]-IABN from human dopamine D3 receptor expressed in HEK293 cells after 60 mins by gamma countingMore data for this Ligand-Target Pair
Target5-hydroxytryptamine receptor 6(Homo sapiens (Human))
Pfizer Inc

LigandPNGBDBM28621(3-methyl-4-(piperidin-4-yl)-2-[2,2,2-trifluoro-1-(...)
Show SMILES Cc1c(OC(c2cccc(F)c2)C(F)(F)F)nccc1C1CCNCC1
Show InChI InChI=1S/C19H20F4N2O/c1-12-16(13-5-8-24-9-6-13)7-10-25-18(12)26-17(19(21,22)23)14-3-2-4-15(20)11-14/h2-4,7,10-11,13,17,24H,5-6,8-9H2,1H3
Affinity DataKi:  4.30nM ΔG°:  -47.8kJ/moleT: 2°CAssay Description:Competition experiments were performed in the presence radioligand with membrane protein (obtained from cells expressing the receptor) and test compo...More data for this Ligand-Target Pair
TargetD(3) dopamine receptor(Homo sapiens (Human))
National Institute on Drug Abuse-Intramural Research Program

Curated by ChEMBL
LigandPNGBDBM50343797(CHEMBL1774540 | N-(3-Fluoro-4-(4-(2-methoxyphenyl)...)
Show SMILES COc1ccc2[nH]c(cc2c1)C(=O)NCCC(F)CN1CCN(CC1)c1ccccc1OC
Show InChI InChI=1S/C25H31FN4O3/c1-32-20-7-8-21-18(15-20)16-22(28-21)25(31)27-10-9-19(26)17-29-11-13-30(14-12-29)23-5-3-4-6-24(23)33-2/h3-8,15-16,19,28H,9-14,17H2,1-2H3,(H,27,31)
Affinity DataKi:  4.60nMAssay Description:Displacement of [125I]-IABN from human dopamine D3 receptor expressed in HEK293 cells after 60 mins by gamma countingMore data for this Ligand-Target Pair
TargetAlpha-2C adrenergic receptor(Homo sapiens (Human))
Pfizer Inc

Curated by ChEMBL
LigandPNGBDBM50263672(2-butoxy-N-(2-(4-((2,3-dihydrobenzo[b][1,4]dioxin-...)
Show SMILES CCCCOc1ncccc1C(=O)NCCN1CCCN(CC2COc3ccccc3O2)CC1
Show InChI InChI=1S/C26H36N4O4/c1-2-3-18-32-26-22(8-6-11-28-26)25(31)27-12-15-29-13-7-14-30(17-16-29)19-21-20-33-23-9-4-5-10-24(23)34-21/h4-6,8-11,21H,2-3,7,12-20H2,1H3,(H,27,31)
Affinity DataKi:  4.80nMAssay Description:Antagonist activity at human recombinant adrenergic Alpha-2C receptor expressed in CHO cells assessed as inhibition of NE-induced calcium mobilizatio...More data for this Ligand-Target Pair
TargetAlpha-2C adrenergic receptor(Homo sapiens (Human))
Pfizer Inc

Curated by ChEMBL
LigandPNGBDBM50263619(CHEMBL477816 | N-(2-(4-((2,3-dihydrobenzo[b][1,4]d...)
Show SMILES O=C(NCCN1CCCN(CC2COc3ccccc3O2)CC1)c1cccnc1Oc1ccccc1
Show InChI InChI=1S/C28H32N4O4/c33-27(24-10-6-13-30-28(24)36-22-8-2-1-3-9-22)29-14-17-31-15-7-16-32(19-18-31)20-23-21-34-25-11-4-5-12-26(25)35-23/h1-6,8-13,23H,7,14-21H2,(H,29,33)
Affinity DataKi:  5nMAssay Description:Binding affinity at human recombinant adrenergic alpha2C receptor expressed in CHO cells by radioligand binding assayMore data for this Ligand-Target Pair
TargetAlpha-2B adrenergic receptor(Homo sapiens (Human))
Pfizer Inc

Curated by ChEMBL
LigandPNGBDBM50263725(1-((2,3-dihydrobenzo[b][1,4]dioxin-2-yl)methyl)-4-...)
Show SMILES C(C1COc2ccccc2O1)N1CCCN(Cc2nc(no2)-c2cccnc2Oc2ccccc2)CC1
Show InChI InChI=1S/C28H29N5O4/c1-2-8-21(9-3-1)36-28-23(10-6-13-29-28)27-30-26(37-31-27)19-33-15-7-14-32(16-17-33)18-22-20-34-24-11-4-5-12-25(24)35-22/h1-6,8-13,22H,7,14-20H2
Affinity DataKi:  5.20nMAssay Description:Antagonist activity at human recombinant adrenergic alpha2B receptor expressed in CHO cells assessed as inhibition of NE-induced calcium mobilization...More data for this Ligand-Target Pair
TargetD(3) dopamine receptor(Homo sapiens (Human))
National Institute on Drug Abuse-Intramural Research Program

Curated by ChEMBL
LigandPNGBDBM50343785(CHEMBL1774386 | N-(4-(4-(2,3-Dichlorophenyl)pipera...)
Show SMILES FC(CCNC(=O)c1cc2ccccc2o1)CN1CCN(CC1)c1cccc(Cl)c1Cl
Show InChI InChI=1S/C23H24Cl2FN3O2/c24-18-5-3-6-19(22(18)25)29-12-10-28(11-13-29)15-17(26)8-9-27-23(30)21-14-16-4-1-2-7-20(16)31-21/h1-7,14,17H,8-13,15H2,(H,27,30)
Affinity DataKi:  5.40nMAssay Description:Displacement of [125I]-IABN from wild type human dopamine D3 receptor expressed in HEK293 cellsMore data for this Ligand-Target Pair
Target5-hydroxytryptamine receptor 6(Homo sapiens (Human))
Pfizer Inc

LigandPNGBDBM28628(2-methyl-3-(piperidin-4-yl)phenyl 2-chlorobenzene-...)
Show SMILES Cc1c(OS(=O)(=O)c2ccccc2Cl)cccc1C1CCNCC1
Show InChI InChI=1S/C18H20ClNO3S/c1-13-15(14-9-11-20-12-10-14)5-4-7-17(13)23-24(21,22)18-8-3-2-6-16(18)19/h2-8,14,20H,9-12H2,1H3
Affinity DataKi:  5.80nM ΔG°:  -47.0kJ/moleT: 2°CAssay Description:Competition experiments were performed in the presence radioligand with membrane protein (obtained from cells expressing the receptor) and test compo...More data for this Ligand-Target Pair
TargetD(3) dopamine receptor(Homo sapiens (Human))
National Institute on Drug Abuse-Intramural Research Program

Curated by ChEMBL
LigandPNGBDBM50343799(CHEMBL1774542 | N-(4-(4-(2,3-Dichlorophenyl)pipera...)
Show SMILES FC(CCNC(=O)c1ccc2ccccc2c1)CN1CCN(CC1)c1cccc(Cl)c1Cl
Show InChI InChI=1S/C25H26Cl2FN3O/c26-22-6-3-7-23(24(22)27)31-14-12-30(13-15-31)17-21(28)10-11-29-25(32)20-9-8-18-4-1-2-5-19(18)16-20/h1-9,16,21H,10-15,17H2,(H,29,32)
Affinity DataKi:  6.10nMAssay Description:Displacement of [125I]-IABN from human dopamine D3 receptor expressed in HEK293 cells after 60 mins by gamma countingMore data for this Ligand-Target Pair
TargetD(3) dopamine receptor(Homo sapiens (Human))
National Institute on Drug Abuse-Intramural Research Program

Curated by ChEMBL
LigandPNGBDBM50343785(CHEMBL1774386 | N-(4-(4-(2,3-Dichlorophenyl)pipera...)
Show SMILES FC(CCNC(=O)c1cc2ccccc2o1)CN1CCN(CC1)c1cccc(Cl)c1Cl
Show InChI InChI=1S/C23H24Cl2FN3O2/c24-18-5-3-6-19(22(18)25)29-12-10-28(11-13-29)15-17(26)8-9-27-23(30)21-14-16-4-1-2-7-20(16)31-21/h1-7,14,17H,8-13,15H2,(H,27,30)
Affinity DataKi:  6.10nMAssay Description:Displacement of [125I]-IABN from human dopamine D3 receptor expressed in HEK293 cells after 60 mins by gamma countingMore data for this Ligand-Target Pair
TargetD(3) dopamine receptor(Homo sapiens (Human))
National Institute on Drug Abuse-Intramural Research Program

Curated by ChEMBL
LigandPNGBDBM50343788(CHEMBL1774384 | N-(4-(4-(2,3-Dichlorophenyl)pipera...)
Show SMILES FC(CCNC(=O)c1ccc(cc1)-c1ccccn1)CN1CCN(CC1)c1cccc(Cl)c1Cl
Show InChI InChI=1S/C26H27Cl2FN4O/c27-22-4-3-6-24(25(22)28)33-16-14-32(15-17-33)18-21(29)11-13-31-26(34)20-9-7-19(8-10-20)23-5-1-2-12-30-23/h1-10,12,21H,11,13-18H2,(H,31,34)
Affinity DataKi:  6.20nMAssay Description:Displacement of [125I]-IABN from human dopamine D3 receptor expressed in HEK293 cells after 60 mins by gamma countingMore data for this Ligand-Target Pair
Target5-hydroxytryptamine receptor 6(Homo sapiens (Human))
Pfizer Inc

LigandPNGBDBM28619(2-[1-(3-chlorophenyl)propoxy]-3-methyl-4-(piperidi...)
Show SMILES CCC(Oc1nccc(C2CCNCC2)c1C)c1cccc(Cl)c1
Show InChI InChI=1S/C20H25ClN2O/c1-3-19(16-5-4-6-17(21)13-16)24-20-14(2)18(9-12-23-20)15-7-10-22-11-8-15/h4-6,9,12-13,15,19,22H,3,7-8,10-11H2,1-2H3
Affinity DataKi:  6.40nM ΔG°:  -46.8kJ/moleT: 2°CAssay Description:Competition experiments were performed in the presence radioligand with membrane protein (obtained from cells expressing the receptor) and test compo...More data for this Ligand-Target Pair
Target5-hydroxytryptamine receptor 6(Homo sapiens (Human))
Pfizer Inc

LigandPNGBDBM28624(4-[3-(3-fluorophenoxymethyl)-2-methylphenyl]piperi...)
Show SMILES Cc1c(COc2cccc(F)c2)cccc1C1CCNCC1
Show InChI InChI=1S/C19H22FNO/c1-14-16(13-22-18-6-3-5-17(20)12-18)4-2-7-19(14)15-8-10-21-11-9-15/h2-7,12,15,21H,8-11,13H2,1H3
Affinity DataKi:  6.5nM ΔG°:  -46.7kJ/moleT: 2°CAssay Description:Competition experiments were performed in the presence radioligand with membrane protein (obtained from cells expressing the receptor) and test compo...More data for this Ligand-Target Pair
TargetAlpha-2C adrenergic receptor(Homo sapiens (Human))
Pfizer Inc

Curated by ChEMBL
LigandPNGBDBM50263724(1-((2,3-dihydrobenzo[b][1,4]dioxin-2-yl)methyl)-4-...)
Show SMILES C(CN1CCCN(CC2COc3ccccc3O2)CC1)OCc1cccnc1Oc1ccccc1
Show InChI InChI=1S/C28H33N3O4/c1-2-9-24(10-3-1)35-28-23(8-6-13-29-28)21-32-19-18-30-14-7-15-31(17-16-30)20-25-22-33-26-11-4-5-12-27(26)34-25/h1-6,8-13,25H,7,14-22H2
Affinity DataKi:  6.80nMAssay Description:Antagonist activity at human recombinant adrenergic Alpha-2C receptor expressed in CHO cells assessed as inhibition of NE-induced calcium mobilizatio...More data for this Ligand-Target Pair
Target5-hydroxytryptamine receptor 6(Homo sapiens (Human))
Pfizer Inc

LigandPNGBDBM28601(4-{3-[(1S)-1-(3-fluorophenyl)ethoxy]-2-methylpheny...)
Show SMILES C[C@H](Oc1cccc(C2CCNCC2)c1C)c1cccc(F)c1
Show InChI InChI=1S/C20H24FNO/c1-14-19(16-9-11-22-12-10-16)7-4-8-20(14)23-15(2)17-5-3-6-18(21)13-17/h3-8,13,15-16,22H,9-12H2,1-2H3/t15-/m0/s1
Affinity DataKi:  6.90nM ΔG°:  -46.1kJ/molepH: 7.5 T: 2°CAssay Description:Competition experiments were performed in the presence radioligand with membrane protein (obtained from cells expressing the receptor) and test compo...More data for this Ligand-Target Pair
TargetD(3) dopamine receptor(Homo sapiens (Human))
National Institute on Drug Abuse-Intramural Research Program

Curated by ChEMBL
LigandPNGBDBM50343791(CHEMBL1774533 | N-(4-(4-(2,3-Dichlorophenyl)pipera...)
Show SMILES COc1ccc2oc(cc2c1)C(=O)NCCC(F)CN1CCN(CC1)c1cccc(Cl)c1Cl
Show InChI InChI=1S/C24H26Cl2FN3O3/c1-32-18-5-6-21-16(13-18)14-22(33-21)24(31)28-8-7-17(27)15-29-9-11-30(12-10-29)20-4-2-3-19(25)23(20)26/h2-6,13-14,17H,7-12,15H2,1H3,(H,28,31)
Affinity DataKi:  8nMAssay Description:Displacement of [125I]-IABN from human dopamine D3 receptor expressed in HEK293 cells after 60 mins by gamma countingMore data for this Ligand-Target Pair
TargetAlpha-2B adrenergic receptor(Homo sapiens (Human))
Pfizer Inc

Curated by ChEMBL
LigandPNGBDBM50263620(CHEMBL478026 | N-(2-(4-((2,3-dihydrobenzo[b][1,4]d...)
Show SMILES O=C(NCCN1CCN(CC2COc3ccccc3O2)CC1)c1cccnc1Oc1ccccc1
Show InChI InChI=1S/C27H30N4O4/c32-26(23-9-6-12-29-27(23)35-21-7-2-1-3-8-21)28-13-14-30-15-17-31(18-16-30)19-22-20-33-24-10-4-5-11-25(24)34-22/h1-12,22H,13-20H2,(H,28,32)
Affinity DataKi:  8nMAssay Description:Binding affinity at human recombinant adrenergic alpha2B receptor expressed in CHO cells by radioligand binding assayMore data for this Ligand-Target Pair
Target5-hydroxytryptamine receptor 6(Homo sapiens (Human))
Pfizer Inc

LigandPNGBDBM28607(2-[(3-chlorophenyl)methoxy]-3-methyl-4-(piperidin-...)
Show SMILES Cc1c(OCc2cccc(Cl)c2)nccc1C1CCNCC1
Show InChI InChI=1S/C18H21ClN2O/c1-13-17(15-5-8-20-9-6-15)7-10-21-18(13)22-12-14-3-2-4-16(19)11-14/h2-4,7,10-11,15,20H,5-6,8-9,12H2,1H3
Affinity DataKi:  8.10nM ΔG°:  -46.2kJ/moleT: 2°CAssay Description:Competition experiments were performed in the presence radioligand with membrane protein (obtained from cells expressing the receptor) and test compo...More data for this Ligand-Target Pair
TargetAlpha-2C adrenergic receptor(Homo sapiens (Human))
Pfizer Inc

Curated by ChEMBL
LigandPNGBDBM50263775((R)-N-(2-(4-((2,3-dihydrobenzo[b][1,4]dioxin-2-yl)...)
Show SMILES O=C(NCCN1CCCN(C[C@@H]2COc3ccccc3O2)CC1)c1cccnc1Oc1ccccc1
Show InChI InChI=1S/C28H32N4O4/c33-27(24-10-6-13-30-28(24)36-22-8-2-1-3-9-22)29-14-17-31-15-7-16-32(19-18-31)20-23-21-34-25-11-4-5-12-26(25)35-23/h1-6,8-13,23H,7,14-21H2,(H,29,33)/t23-/m1/s1
Affinity DataKi:  9.20nMAssay Description:Binding affinity at human recombinant adrenergic alpha2C receptor expressed in CHO cells by radioligand binding assayMore data for this Ligand-Target Pair
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