Compile Data Set for Download or QSAR
Found 1284 with Last Name = 'lynch' and Initial = 'm'
TargetGag-Pol polyprotein [489-587](Human immunodeficiency virus type 1)
TBA

Curated by ChEMBL
LigandPNGBDBM50073254(Anthranilamide derivative | CHEMBL408110)
Show SMILES O[C@@H]([C@H](Cc1ccccc1)NC(=O)c1ccccc1NC(=O)OCc1ccccn1)[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1NC(=O)OCc1ccccn1
Show InChI InChI=1S/C46H44N6O8/c53-41(39(27-31-15-3-1-4-16-31)49-43(55)35-21-7-9-23-37(35)51-45(57)59-29-33-19-11-13-25-47-33)42(54)40(28-32-17-5-2-6-18-32)50-44(56)36-22-8-10-24-38(36)52-46(58)60-30-34-20-12-14-26-48-34/h1-26,39-42,53-54H,27-30H2,(H,49,55)(H,50,56)(H,51,57)(H,52,58)/t39-,40-,41-,42+/m0/s1
Affinity DataKi:  0.0600nMAssay Description:Tested for inhibition of HIV protease using fluorogenic substrateMore data for this Ligand-Target Pair
TargetGag-Pol polyprotein [489-587](Human immunodeficiency virus type 1)
TBA

Curated by ChEMBL
LigandPNGBDBM50285701(Anthranilamide derivative | CHEMBL313767)
Show SMILES O[C@@H](C[C@H](Cc1ccccc1)NC(=O)c1ccccc1NC(=O)OCc1ccccn1)[C@H](Cc1ccccc1)NC(=O)c1ccccc1NC(=O)OCc1ccccn1
Show InChI InChI=1S/C46H44N6O7/c53-42(41(28-33-17-5-2-6-18-33)50-44(55)38-22-8-10-24-40(38)52-46(57)59-31-35-20-12-14-26-48-35)29-36(27-32-15-3-1-4-16-32)49-43(54)37-21-7-9-23-39(37)51-45(56)58-30-34-19-11-13-25-47-34/h1-26,36,41-42,53H,27-31H2,(H,49,54)(H,50,55)(H,51,56)(H,52,57)/t36-,41-,42-/m0/s1
Affinity DataKi:  0.0700nMAssay Description:Tested for inhibition of HIV protease using fluorogenic substrateMore data for this Ligand-Target Pair
Target5-hydroxytryptamine receptor 2A(Rattus norvegicus (rat))
Alcon Research Ltd

Curated by ChEMBL
LigandPNGBDBM50133231((R)-1-(4-iodo-2,5-dimethoxyphenyl)propan-2-amine |...)
Show SMILES COc1cc(C[C@@H](C)N)c(OC)cc1I
Show InChI InChI=1S/C11H16INO2/c1-7(13)4-8-5-11(15-3)9(12)6-10(8)14-2/h5-7H,4,13H2,1-3H3/t7-/m1/s1
Affinity DataKi:  0.100nMAssay Description:In vitro inhibitory constant against [125I]DOI binding to 5-hydroxytryptamine 2A receptor in rat cerebral cortexMore data for this Ligand-Target Pair
TargetMelanocortin receptor 4(Homo sapiens (Human))
University of Arizona

Curated by ChEMBL
LigandPNGBDBM50492970(CHEMBL2415082)
Show SMILES CCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)CCCCCN=[N+]=[N-])C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(N)=O
Show InChI InChI=1S/C82H118N24O19/c1-4-5-21-55(97-79(123)64(45-108)103-76(120)60(38-49-27-29-52(109)30-28-49)100-78(122)63(44-107)95-66(110)26-10-7-15-35-93-105-87)72(116)98-57(31-32-68(112)113)74(118)102-62(40-51-42-88-46-92-51)77(121)99-59(37-48-18-8-6-9-19-48)75(119)96-56(24-16-34-89-82(85)86)73(117)101-61(39-50-41-90-54-22-12-11-20-53(50)54)71(115)91-43-67(111)94-58(23-13-14-33-83)81(125)106-36-17-25-65(106)80(124)104-69(47(2)3)70(84)114/h6,8-9,11-12,18-20,22,27-30,41-42,46-47,55-65,69,90,107-109H,4-5,7,10,13-17,21,23-26,31-40,43-45,83H2,1-3H3,(H2,84,114)(H,88,92)(H,91,115)(H,94,111)(H,95,110)(H,96,119)(H,97,123)(H,98,116)(H,99,121)(H,100,122)(H,101,117)(H,102,118)(H,103,120)(H,104,124)(H,112,113)(H4,85,86,89)/t55-,56-,57-,58-,59+,60-,61-,62-,63-,64-,65-,69-/m0/s1
Affinity DataKi:  0.140nMAssay Description:Displacement of Eu-DTPA-PEGO-NDP-alpha-MSH-NH2 from human MC4R expressed in HEL293 cells after 1 hr by time-resolved fluorescence assayMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
Target5-hydroxytryptamine receptor 2A(Rattus norvegicus (rat))
Alcon Research Ltd

Curated by ChEMBL
LigandPNGBDBM50133232((S)-1-Methyl-2-(3,7,8,9-tetrahydro-pyrano[3,2-e]in...)
Show SMILES C[C@H](N)Cc1c[nH]c2ccc3OCCCc3c12
Show InChI InChI=1S/C14H18N2O/c1-9(15)7-10-8-16-12-4-5-13-11(14(10)12)3-2-6-17-13/h4-5,8-9,16H,2-3,6-7,15H2,1H3/t9-/m0/s1
Affinity DataKi:  0.200nMAssay Description:In vitro inhibitory constant against [125I]DOI binding to 5-hydroxytryptamine 2A receptor in rat cerebral cortexMore data for this Ligand-Target Pair
Target5-hydroxytryptamine receptor 2A(Rattus norvegicus (rat))
Alcon Research Ltd

Curated by ChEMBL
LigandPNGBDBM50133233(1-Methyl-2-(3-methyl-3,7,8,9-tetrahydro-pyrano[3,2...)
Show SMILES CC(N)Cc1cn(C)c2ccc3OCCCc3c12
Show InChI InChI=1S/C15H20N2O/c1-10(16)8-11-9-17(2)13-5-6-14-12(15(11)13)4-3-7-18-14/h5-6,9-10H,3-4,7-8,16H2,1-2H3
Affinity DataKi:  0.200nMAssay Description:In vitro inhibitory constant against [125I]DOI binding to 5-hydroxytryptamine 2A receptor in rat cerebral cortexMore data for this Ligand-Target Pair
TargetGag-Pol polyprotein [489-587](Human immunodeficiency virus type 1)
TBA

Curated by ChEMBL
LigandPNGBDBM50285698(Anthranilamide derivative | CHEMBL315500)
Show SMILES O[C@@H](C[C@H](Cc1ccccc1)NC(=O)c1ccccc1NC(=O)OCc1cccnc1)[C@H](Cc1ccccc1)NC(=O)c1ccccc1NC(=O)OCc1cccnc1
Show InChI InChI=1S/C46H44N6O7/c53-42(41(26-33-15-5-2-6-16-33)50-44(55)38-20-8-10-22-40(38)52-46(57)59-31-35-18-12-24-48-29-35)27-36(25-32-13-3-1-4-14-32)49-43(54)37-19-7-9-21-39(37)51-45(56)58-30-34-17-11-23-47-28-34/h1-24,28-29,36,41-42,53H,25-27,30-31H2,(H,49,54)(H,50,55)(H,51,56)(H,52,57)/t36-,41-,42-/m0/s1
Affinity DataKi:  0.260nMAssay Description:Tested for inhibition of HIV protease using fluorogenic substrateMore data for this Ligand-Target Pair
Target5-hydroxytryptamine receptor 2A(Rattus norvegicus (rat))
Alcon Research Ltd

Curated by ChEMBL
LigandPNGBDBM10755(14C-5-hydroxy tryptamine creatinine disulfate | 2-...)
Show SMILES NCCc1c[nH]c2ccc(O)cc12
Show InChI InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2
Affinity DataKi:  0.300nMAssay Description:In vitro inhibitory constant against [125I]DOI binding to 5-hydroxytryptamine 2A receptor in rat cerebral cortexMore data for this Ligand-Target Pair
Target5-hydroxytryptamine receptor 2A(Rattus norvegicus (rat))
Alcon Research Ltd

Curated by ChEMBL
LigandPNGBDBM50133229(1-Methyl-2-(3,7,8,9-tetrahydro-pyrano[3,2-e]indol-...)
Show SMILES CC(N)Cc1c[nH]c2ccc3OCCCc3c12
Show InChI InChI=1S/C14H18N2O/c1-9(15)7-10-8-16-12-4-5-13-11(14(10)12)3-2-6-17-13/h4-5,8-9,16H,2-3,6-7,15H2,1H3
Affinity DataKi:  0.300nMAssay Description:In vitro inhibitory constant against [125I]DOI binding to 5-hydroxytryptamine 2A receptor in rat cerebral cortexMore data for this Ligand-Target Pair
TargetSodium-dependent serotonin transporter(Homo sapiens (Human))
Roche Palo Alto LLC

Curated by ChEMBL
LigandPNGBDBM50274953(5-(3-benzylpyrrolidin-3-yl)-1H-indole-2-carbonitri...)
Show SMILES N#Cc1cc2cc(ccc2[nH]1)C1(Cc2ccccc2)CCNC1
Show InChI InChI=1S/C20H19N3/c21-13-18-11-16-10-17(6-7-19(16)23-18)20(8-9-22-14-20)12-15-4-2-1-3-5-15/h1-7,10-11,22-23H,8-9,12,14H2
Affinity DataKi:  0.400nMAssay Description:Inhibition of SERT (unknown origin)More data for this Ligand-Target Pair
TargetGag-Pol polyprotein [489-587](Human immunodeficiency virus type 1)
TBA

Curated by ChEMBL
LigandPNGBDBM50285700(Anthranilamide derivative | CHEMBL315742)
Show SMILES O[C@@H](C[C@H](Cc1ccccc1)NC(=O)c1ccccc1NC(=O)OCc1ccncc1)[C@H](Cc1ccccc1)NC(=O)c1ccccc1NC(=O)OCc1ccncc1
Show InChI InChI=1S/C46H44N6O7/c53-42(41(28-33-13-5-2-6-14-33)50-44(55)38-16-8-10-18-40(38)52-46(57)59-31-35-21-25-48-26-22-35)29-36(27-32-11-3-1-4-12-32)49-43(54)37-15-7-9-17-39(37)51-45(56)58-30-34-19-23-47-24-20-34/h1-26,36,41-42,53H,27-31H2,(H,49,54)(H,50,55)(H,51,56)(H,52,57)/t36-,41-,42-/m0/s1
Affinity DataKi:  0.450nMAssay Description:Tested for inhibition of HIV protease using fluorogenic substrateMore data for this Ligand-Target Pair
Target5-hydroxytryptamine receptor 2A(Rattus norvegicus (rat))
Alcon Research Ltd

Curated by ChEMBL
LigandPNGBDBM50133230((R)-1-Methyl-2-(3,7,8,9-tetrahydro-pyrano[3,2-e]in...)
Show SMILES C[C@@H](N)Cc1c[nH]c2ccc3OCCCc3c12
Show InChI InChI=1S/C14H18N2O/c1-9(15)7-10-8-16-12-4-5-13-11(14(10)12)3-2-6-17-13/h4-5,8-9,16H,2-3,6-7,15H2,1H3/t9-/m1/s1
Affinity DataKi:  0.5nMAssay Description:In vitro inhibitory constant against [125I]DOI binding to 5-hydroxytryptamine 2A receptor in rat cerebral cortexMore data for this Ligand-Target Pair
Target5-hydroxytryptamine receptor 3A(Homo sapiens (Human))
AMRI

Curated by ChEMBL
LigandPNGBDBM93624(5-methyl-2-[(5-methyl-1H-imidazol-4-yl)methyl]-3,4...)
Show SMILES Cc1nc[nH]c1CN1CCc2c(C1=O)c1ccccc1n2C
Show InChI InChI=1S/C17H18N4O/c1-11-13(19-10-18-11)9-21-8-7-15-16(17(21)22)12-5-3-4-6-14(12)20(15)2/h3-6,10H,7-9H2,1-2H3,(H,18,19)
Affinity DataKi:  0.5nMAssay Description:Binding affinity to human HT3A receptorMore data for this Ligand-Target Pair
Target5-hydroxytryptamine receptor 2A(Rattus norvegicus (rat))
Alcon Research Ltd

Curated by ChEMBL
LigandPNGBDBM50003039(2-(3,7,8,9-Tetrahydro-pyrano[3,2-e]indol-1-yl)-eth...)
Show SMILES NCCc1c[nH]c2ccc3OCCCc3c12
Show InChI InChI=1S/C13H16N2O/c14-6-5-9-8-15-11-3-4-12-10(13(9)11)2-1-7-16-12/h3-4,8,15H,1-2,5-7,14H2
Affinity DataKi:  0.600nMAssay Description:In vitro inhibitory constant against [125I]DOI binding to 5-hydroxytryptamine 2A receptor in rat cerebral cortexMore data for this Ligand-Target Pair
Target5-hydroxytryptamine receptor 3A(Homo sapiens (Human))
AMRI

Curated by ChEMBL
LigandPNGBDBM50329746(CHEMBL1271731 | endo-2-((3S,5S)-3,5-dimethylmorpho...)
Show SMILES C[C@H]1COC[C@H](C)N1c1nc2c(cccc2o1)C(=O)NC1C[C@H]2CCC[C@H](C1)N2C
Show InChI InChI=1S/C23H32N4O3/c1-14-12-29-13-15(2)27(14)23-25-21-19(8-5-9-20(21)30-23)22(28)24-16-10-17-6-4-7-18(11-16)26(17)3/h5,8-9,14-18H,4,6-7,10-13H2,1-3H3,(H,24,28)/t14-,15-,17+,18+/m0/s1
Affinity DataKi:  0.600nMAssay Description:Binding affinity to human HT3A receptorMore data for this Ligand-Target Pair
Target5-hydroxytryptamine receptor 1A(Homo sapiens (Human))
Alcon Research Ltd

Curated by ChEMBL
LigandPNGBDBM50133231((R)-1-(4-iodo-2,5-dimethoxyphenyl)propan-2-amine |...)
Show SMILES COc1cc(C[C@@H](C)N)c(OC)cc1I
Show InChI InChI=1S/C11H16INO2/c1-7(13)4-8-5-11(15-3)9(12)6-10(8)14-2/h5-7H,4,13H2,1-3H3/t7-/m1/s1
Affinity DataKi:  0.650nMAssay Description:Inhibitory constant against cloned human 5-hydroxytryptamine 2A receptor using with [125I]- DOI radioligandMore data for this Ligand-Target Pair
TargetSodium-dependent noradrenaline transporter(Homo sapiens (Human))
Roche Palo Alto LLC

Curated by ChEMBL
LigandPNGBDBM50275438((+)-5-(3-benzylpyrrolidin-3-yl)-1H-indole | (-)-5-...)
Show SMILES C(c1ccccc1)C1(CCNC1)c1ccc2[nH]ccc2c1
Show InChI InChI=1S/C19H20N2/c1-2-4-15(5-3-1)13-19(9-11-20-14-19)17-6-7-18-16(12-17)8-10-21-18/h1-8,10,12,20-21H,9,11,13-14H2
Affinity DataKi:  1nMAssay Description:Inhibition of NET (unknown origin)More data for this Ligand-Target Pair
TargetSodium-dependent serotonin transporter(Homo sapiens (Human))
Roche Palo Alto LLC

Curated by ChEMBL
LigandPNGBDBM50275439(5-(3-benzylpyrrolidin-3-yl)-1H-indazole | CHEMBL52...)
Show SMILES C(c1ccccc1)C1(CCNC1)c1ccc2[nH]ncc2c1
Show InChI InChI=1S/C18H19N3/c1-2-4-14(5-3-1)11-18(8-9-19-13-18)16-6-7-17-15(10-16)12-20-21-17/h1-7,10,12,19H,8-9,11,13H2,(H,20,21)
Affinity DataKi:  1nMAssay Description:Inhibition of SERT (unknown origin)More data for this Ligand-Target Pair
TargetSodium-dependent noradrenaline transporter(Homo sapiens (Human))
Roche Palo Alto LLC

Curated by ChEMBL
LigandPNGBDBM50274951(5-(3-benzylpyrrolidin-3-yl)-1-methyl-1H-indole | C...)
Show SMILES Cn1ccc2cc(ccc12)C1(Cc2ccccc2)CCNC1
Show InChI InChI=1S/C20H22N2/c1-22-12-9-17-13-18(7-8-19(17)22)20(10-11-21-15-20)14-16-5-3-2-4-6-16/h2-9,12-13,21H,10-11,14-15H2,1H3
Affinity DataKi:  1nMAssay Description:Inhibition of NET (unknown origin)More data for this Ligand-Target Pair
TargetSodium-dependent noradrenaline transporter(Homo sapiens (Human))
Roche Palo Alto LLC

Curated by ChEMBL
LigandPNGBDBM50274918((+)-6-(3-benzylpyrrolidin-3-yl)-1H-indole | (-)-6-...)
Show SMILES C(c1ccccc1)C1(CCNC1)c1ccc2cc[nH]c2c1
Show InChI InChI=1S/C19H20N2/c1-2-4-15(5-3-1)13-19(9-11-20-14-19)17-7-6-16-8-10-21-18(16)12-17/h1-8,10,12,20-21H,9,11,13-14H2
Affinity DataKi:  1nMAssay Description:Inhibition of NET (unknown origin)More data for this Ligand-Target Pair
Target5-hydroxytryptamine receptor 3A(Homo sapiens (Human))
AMRI

Curated by ChEMBL
LigandPNGBDBM50329748(CHEMBL1271791 | endo-2-((3S,5S)-3-ethyl-5-methylmo...)
Show SMILES CC[C@H]1COC[C@H](C)N1c1nc2c(cccc2o1)C(=O)NC1C[C@H]2CCC[C@H](C1)N2C
Show InChI InChI=1S/C24H34N4O3/c1-4-17-14-30-13-15(2)28(17)24-26-22-20(9-6-10-21(22)31-24)23(29)25-16-11-18-7-5-8-19(12-16)27(18)3/h6,9-10,15-19H,4-5,7-8,11-14H2,1-3H3,(H,25,29)/t15-,17-,18+,19+/m0/s1
Affinity DataKi:  1nMAssay Description:Binding affinity to human HT3A receptorMore data for this Ligand-Target Pair
Target5-hydroxytryptamine receptor 2A(Rattus norvegicus (rat))
Alcon Research Ltd

Curated by ChEMBL
LigandPNGBDBM50014945(3-(2-aminopropyl)-1H-indol-5-ol | CHEMBL275854 | a...)
Show SMILES CC(N)Cc1c[nH]c2ccc(O)cc12
Show InChI InChI=1S/C11H14N2O/c1-7(12)4-8-6-13-11-3-2-9(14)5-10(8)11/h2-3,5-7,13-14H,4,12H2,1H3
Affinity DataKi:  1nMAssay Description:In vitro inhibitory constant against [125I]DOI binding to 5-hydroxytryptamine 2A receptor in rat cerebral cortexMore data for this Ligand-Target Pair
Target5-hydroxytryptamine receptor 2A(Rattus norvegicus (rat))
Alcon Research Ltd

Curated by ChEMBL
LigandPNGBDBM50003037(2-(3-Methyl-3,7,8,9-tetrahydro-pyrano[3,2-e]indol-...)
Show SMILES Cn1cc(CCN)c2c3CCCOc3ccc12
Show InChI InChI=1S/C14H18N2O/c1-16-9-10(6-7-15)14-11-3-2-8-17-13(11)5-4-12(14)16/h4-5,9H,2-3,6-8,15H2,1H3
Affinity DataKi:  1.10nMAssay Description:In vitro inhibitory constant against [125I]DOI binding to 5-hydroxytryptamine 2A receptor in rat cerebral cortexMore data for this Ligand-Target Pair
TargetGastrin/cholecystokinin type B receptor(Homo sapiens (Human))
University of Arizona

Curated by ChEMBL
LigandPNGBDBM50066144(CHEMBL3400295)
Show SMILES CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)Cn1cc(CN(Cc2cn(CC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc3ccccc3)C(N)=O)nn2)Cc2cn(CC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc3ccccc3)C(N)=O)nn2)nn1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Affinity DataKi:  1.20nMAssay Description:Displacement of Eu-DTPA-PEGO-CCK4 from human cholecystokinin 2 receptor overexpressed in HEK-293 cells co-expressing human MC4R after 1 hr by time re...More data for this Ligand-Target Pair
TargetGag-Pol polyprotein [489-587](Human immunodeficiency virus type 1)
TBA

Curated by ChEMBL
LigandPNGBDBM50285703(Anthranilamide derivative | CHEMBL315928)
Show SMILES O[C@@H]([C@H](Cc1ccccc1)NC(=O)c1ccccc1NC=O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1NC=O
Show InChI InChI=1S/C34H34N4O6/c39-21-35-27-17-9-7-15-25(27)33(43)37-29(19-23-11-3-1-4-12-23)31(41)32(42)30(20-24-13-5-2-6-14-24)38-34(44)26-16-8-10-18-28(26)36-22-40/h1-18,21-22,29-32,41-42H,19-20H2,(H,35,39)(H,36,40)(H,37,43)(H,38,44)/t29-,30-,31-,32+/m0/s1
Affinity DataKi:  1.20nMAssay Description:Tested for inhibition of HIV protease using fluorogenic substrateMore data for this Ligand-Target Pair
TargetGag-Pol polyprotein [489-587](Human immunodeficiency virus type 1)
TBA

Curated by ChEMBL
LigandPNGBDBM50285696(Anthranilamide derivative | CHEMBL85640)
Show SMILES O[C@@H](C[C@H](Cc1ccccc1)NC(=O)c1ccccc1NC(=O)OCc1ccccc1)[C@H](Cc1ccccc1)NC(=O)c1ccccc1NC(=O)OCc1ccccc1
Show InChI InChI=1S/C48H46N4O7/c53-44(43(30-35-19-7-2-8-20-35)50-46(55)40-26-14-16-28-42(40)52-48(57)59-33-37-23-11-4-12-24-37)31-38(29-34-17-5-1-6-18-34)49-45(54)39-25-13-15-27-41(39)51-47(56)58-32-36-21-9-3-10-22-36/h1-28,38,43-44,53H,29-33H2,(H,49,54)(H,50,55)(H,51,56)(H,52,57)/t38-,43-,44-/m0/s1
Affinity DataKi:  1.20nMAssay Description:Tested for inhibition of HIV protease using fluorogenic substrateMore data for this Ligand-Target Pair
TargetMelanocortin receptor 4(Homo sapiens (Human))
University of Arizona

Curated by ChEMBL
LigandPNGBDBM50492969(CHEMBL2415084)
Show SMILES CCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)CCCCCn1cc(CCCCOC(CCC(C)C(O)CCC(C)C(O)CCC(OCCCCc2cn(CCCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc3cnc[nH]3)C(=O)N[C@H](Cc3ccccc3)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N3CCC[C@H]3C(=O)N[C@@H](C(C)C)C(N)=O)nn2)C(C)CCC(O)C(C)CCC(O)C(C)C)C(C)C)nn1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(N)=O
Show InChI InChI=1S/C206H314N48O44/c1-15-17-55-145(185(277)233-149(79-87-177(269)270)189(281)241-159(105-137-109-215-119-223-137)195(287)235-153(99-129-47-23-19-24-48-129)191(283)229-147(61-43-91-217-205(211)212)187(279)239-157(103-133-107-219-143-57-31-29-53-141(133)143)183(275)221-111-175(267)225-151(59-33-37-89-207)203(295)253-95-45-63-165(253)201(293)245-179(123(7)8)181(209)273)231-199(291)163(117-257)243-193(285)155(101-131-71-75-139(259)76-72-131)237-197(289)161(115-255)227-173(265)65-27-21-39-93-251-113-135(247-249-251)51-35-41-97-297-171(122(5)6)85-70-127(13)168(262)82-68-126(12)170(264)84-86-172(128(14)69-83-169(263)125(11)67-81-167(261)121(3)4)298-98-42-36-52-136-114-252(250-248-136)94-40-22-28-66-174(266)228-162(116-256)198(290)238-156(102-132-73-77-140(260)78-74-132)194(286)244-164(118-258)200(292)232-146(56-18-16-2)186(278)234-150(80-88-178(271)272)190(282)242-160(106-138-110-216-120-224-138)196(288)236-154(100-130-49-25-20-26-50-130)192(284)230-148(62-44-92-218-206(213)214)188(280)240-158(104-134-108-220-144-58-32-30-54-142(134)144)184(276)222-112-176(268)226-152(60-34-38-90-208)204(296)254-96-46-64-166(254)202(294)246-180(124(9)10)182(210)274/h19-20,23-26,29-32,47-50,53-54,57-58,71-78,107-110,113-114,119-128,145-172,179-180,219-220,255-264H,15-18,21-22,27-28,33-46,51-52,55-56,59-70,79-106,111-112,115-118,207-208H2,1-14H3,(H2,209,273)(H2,210,274)(H,215,223)(H,216,224)(H,221,275)(H,222,276)(H,225,267)(H,226,268)(H,227,265)(H,228,266)(H,229,283)(H,230,284)(H,231,291)(H,232,292)(H,233,277)(H,234,278)(H,235,287)(H,236,288)(H,237,289)(H,238,290)(H,239,279)(H,240,280)(H,241,281)(H,242,282)(H,243,285)(H,244,286)(H,245,293)(H,246,294)(H,269,270)(H,271,272)(H4,211,212,217)(H4,213,214,218)/t125?,126?,127?,128?,145-,146-,147-,148-,149-,150-,151-,152-,153+,154+,155-,156-,157-,158-,159-,160-,161-,162-,163-,164-,165-,166-,167?,168?,169?,170?,171?,172?,179-,180-/m0/s1
Affinity DataKi:  1.5nMAssay Description:Displacement of Eu-DTPA-PEGOMSH(7) from human MC4R expressed in HEL293 cells after 1 hr by time-resolved fluorescence assayMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
Target5-hydroxytryptamine receptor 2A(Rattus norvegicus (rat))
Alcon Research Ltd

Curated by ChEMBL
LigandPNGBDBM50014219(2-(5-Methoxy-1H-indol-3-yl)-1-methyl-ethylamine | ...)
Show SMILES COc1ccc2[nH]cc(CC(C)N)c2c1
Show InChI InChI=1S/C12H16N2O/c1-8(13)5-9-7-14-12-4-3-10(15-2)6-11(9)12/h3-4,6-8,14H,5,13H2,1-2H3
Affinity DataKi:  1.60nMAssay Description:In vitro inhibitory constant against [125I]DOI binding to 5-hydroxytryptamine 2A receptor in rat cerebral cortexMore data for this Ligand-Target Pair
TargetMelanocortin receptor 4(Homo sapiens (Human))
University of Arizona

Curated by ChEMBL
LigandPNGBDBM50492971(CHEMBL2415081)
Show SMILES CCCC[C@H](NC(=O)[C@H](CO)NC(=O)CCCCCn1cc(CCCCOC(CCC(C)C(O)CCC(C)C(O)CCC(OCCCCc2cn(CCCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc3cnc[nH]3)C(=O)N[C@H](Cc3ccccc3)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(N)=O)nn2)C(C)CCC(O)C(C)CCC(O)C(C)C)C(C)C)nn1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
Show InChI InChI=1S/C146H224N34O28/c1-11-13-45-107(133(195)167-111(57-65-129(189)190)137(199)173-117(77-101-81-153-87-159-101)141(203)171-115(73-95-37-19-15-20-38-95)139(201)163-109(49-35-67-155-145(149)150)135(197)169-113(131(147)193)75-97-79-157-105-47-27-25-43-103(97)105)165-143(205)119(85-181)161-127(187)51-23-17-31-69-179-83-99(175-177-179)41-29-33-71-207-125(90(5)6)63-56-93(9)122(184)60-54-92(8)124(186)62-64-126(94(10)55-61-123(185)91(7)53-59-121(183)89(3)4)208-72-34-30-42-100-84-180(178-176-100)70-32-18-24-52-128(188)162-120(86-182)144(206)166-108(46-14-12-2)134(196)168-112(58-66-130(191)192)138(200)174-118(78-102-82-154-88-160-102)142(204)172-116(74-96-39-21-16-22-40-96)140(202)164-110(50-36-68-156-146(151)152)136(198)170-114(132(148)194)76-98-80-158-106-48-28-26-44-104(98)106/h15-16,19-22,25-28,37-40,43-44,47-48,79-84,87-94,107-126,157-158,181-186H,11-14,17-18,23-24,29-36,41-42,45-46,49-78,85-86H2,1-10H3,(H2,147,193)(H2,148,194)(H,153,159)(H,154,160)(H,161,187)(H,162,188)(H,163,201)(H,164,202)(H,165,205)(H,166,206)(H,167,195)(H,168,196)(H,169,197)(H,170,198)(H,171,203)(H,172,204)(H,173,199)(H,174,200)(H,189,190)(H,191,192)(H4,149,150,155)(H4,151,152,156)/t91?,92?,93?,94?,107-,108-,109-,110-,111-,112-,113-,114-,115+,116+,117-,118-,119-,120-,121?,122?,123?,124?,125?,126?/m0/s1
Affinity DataKi:  1.70nMAssay Description:Displacement of Eu-DTPA-PEGOMSH(7) from human MC4R expressed in HEL293 cells after 1 hr by time-resolved fluorescence assayMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetMelanocortin receptor 4(Homo sapiens (Human))
University of Arizona

Curated by ChEMBL
LigandPNGBDBM50492975(CHEMBL2415019)
Show SMILES CCCC[C@H](NC(=O)[C@H](CO)NC(=O)CCCCCn1cc(CCCC)nn1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
Show InChI InChI=1S/C58H83N17O11/c1-3-5-18-38-33-75(74-73-38)27-14-8-11-23-49(77)66-48(34-76)57(86)68-42(20-6-4-2)52(81)69-44(24-25-50(78)79)54(83)72-47(30-39-32-62-35-65-39)56(85)71-46(28-36-16-9-7-10-17-36)55(84)67-43(22-15-26-63-58(60)61)53(82)70-45(51(59)80)29-37-31-64-41-21-13-12-19-40(37)41/h7,9-10,12-13,16-17,19,21,31-33,35,42-48,64,76H,3-6,8,11,14-15,18,20,22-30,34H2,1-2H3,(H2,59,80)(H,62,65)(H,66,77)(H,67,84)(H,68,86)(H,69,81)(H,70,82)(H,71,85)(H,72,83)(H,78,79)(H4,60,61,63)/t42-,43-,44-,45-,46+,47-,48-/m0/s1
Affinity DataKi:  1.80nMAssay Description:Displacement of Eu-DTPA-PEGOMSH(7) from human MC4R expressed in HEL293 cells after 1 hr by time-resolved fluorescence assayMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
Target5-hydroxytryptamine receptor 3A(Homo sapiens (Human))
AMRI

Curated by ChEMBL
LigandPNGBDBM50329745(CHEMBL1271730 | endo-2-((S)-3-tert-butylmorpholino...)
Show SMILES CN1[C@@H]2CCC[C@@H]1CC(C2)NC(=O)c1cccc2oc(nc12)N1CCOC[C@@H]1C(C)(C)C
Show InChI InChI=1S/C25H36N4O3/c1-25(2,3)21-15-31-12-11-29(21)24-27-22-19(9-6-10-20(22)32-24)23(30)26-16-13-17-7-5-8-18(14-16)28(17)4/h6,9-10,16-18,21H,5,7-8,11-15H2,1-4H3,(H,26,30)/t17-,18-,21-/m1/s1
Affinity DataKi:  2nMAssay Description:Binding affinity to human HT3A receptorMore data for this Ligand-Target Pair
TargetSodium-dependent serotonin transporter(Homo sapiens (Human))
Roche Palo Alto LLC

Curated by ChEMBL
LigandPNGBDBM50274954(5-(3-benzylpyrrolidin-3-yl)-1H-indole-2-carboxamid...)
Show SMILES NC(=O)c1cc2cc(ccc2[nH]1)C1(Cc2ccccc2)CCNC1
Show InChI InChI=1S/C20H21N3O/c21-19(24)18-11-15-10-16(6-7-17(15)23-18)20(8-9-22-13-20)12-14-4-2-1-3-5-14/h1-7,10-11,22-23H,8-9,12-13H2,(H2,21,24)
Affinity DataKi:  2nMAssay Description:Inhibition of SERT (unknown origin)More data for this Ligand-Target Pair
Target5-hydroxytryptamine receptor 2A(Homo sapiens (Human))
Alcon Research Ltd

Curated by ChEMBL
LigandPNGBDBM50133232((S)-1-Methyl-2-(3,7,8,9-tetrahydro-pyrano[3,2-e]in...)
Show SMILES C[C@H](N)Cc1c[nH]c2ccc3OCCCc3c12
Show InChI InChI=1S/C14H18N2O/c1-9(15)7-10-8-16-12-4-5-13-11(14(10)12)3-2-6-17-13/h4-5,8-9,16H,2-3,6-7,15H2,1H3/t9-/m0/s1
Affinity DataKi:  2nMAssay Description:Inhibitory constant against cloned human 5-hydroxytryptamine 2A receptor using with [125I]- DOI radioligandMore data for this Ligand-Target Pair
TargetGag-Pol polyprotein [489-587](Human immunodeficiency virus type 1)
TBA

Curated by ChEMBL
LigandPNGBDBM50285691(Anthranilamide derivative | CHEMBL264622)
Show SMILES O[C@@H]([C@H](Cc1ccccc1)NC(=O)c1ccccc1NC(=O)OCc1ccccc1)[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1NC(=O)OCc1ccccc1
Show InChI InChI=1S/C48H46N4O8/c53-43(41(29-33-17-5-1-6-18-33)49-45(55)37-25-13-15-27-39(37)51-47(57)59-31-35-21-9-3-10-22-35)44(54)42(30-34-19-7-2-8-20-34)50-46(56)38-26-14-16-28-40(38)52-48(58)60-32-36-23-11-4-12-24-36/h1-28,41-44,53-54H,29-32H2,(H,49,55)(H,50,56)(H,51,57)(H,52,58)/t41-,42-,43-,44+/m0/s1
Affinity DataKi:  2.40nMAssay Description:Tested for inhibition of HIV protease using fluorogenic substrateMore data for this Ligand-Target Pair
TargetMelanocortin receptor 4(Homo sapiens (Human))
University of Arizona

Curated by ChEMBL
LigandPNGBDBM50492972(CHEMBL2415080)
Show SMILES CCCC[C@H](NC(=O)[C@H](CO)NC(=O)CCCCCn1cc(CCCCOC(CCC(O)C(C)CCC(O)C(C)CCC(O)C(C)C)C(C)CCC(O)C(C)CCC(O)C(C)C)nn1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
Show InChI InChI=1S/C88H143N17O17/c1-10-11-27-66(98-87(121)72(52-106)96-79(112)30-16-13-20-44-105-51-62(103-104-105)25-19-21-45-122-78(59(9)34-39-76(110)57(7)32-37-74(108)55(4)5)41-40-77(111)58(8)33-38-75(109)56(6)31-36-73(107)54(2)3)82(116)99-68(35-42-80(113)114)84(118)102-71(48-63-50-92-53-95-63)86(120)101-70(46-60-23-14-12-15-24-60)85(119)97-67(29-22-43-93-88(90)91)83(117)100-69(81(89)115)47-61-49-94-65-28-18-17-26-64(61)65/h12,14-15,17-18,23-24,26,28,49-51,53-59,66-78,94,106-111H,10-11,13,16,19-22,25,27,29-48,52H2,1-9H3,(H2,89,115)(H,92,95)(H,96,112)(H,97,119)(H,98,121)(H,99,116)(H,100,117)(H,101,120)(H,102,118)(H,113,114)(H4,90,91,93)/t56?,57?,58?,59?,66-,67-,68-,69-,70+,71-,72-,73?,74?,75?,76?,77?,78?/m0/s1
Affinity DataKi:  2.40nMAssay Description:Displacement of Eu-DTPA-PEGOMSH(7) from human MC4R expressed in HEL293 cells after 1 hr by time-resolved fluorescence assayMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
Target5-hydroxytryptamine receptor 3A(Homo sapiens (Human))
AMRI

Curated by ChEMBL
LigandPNGBDBM50329724(CHEMBL1271960 | endo-2-((2S,6S)-2,6-dimethylpipera...)
Show SMILES C[C@H]1CNC[C@H](C)N1c1nc2c(cccc2o1)C(=O)NC1C[C@H]2CCC[C@H](C1)N2C
Show InChI InChI=1S/C23H33N5O2/c1-14-12-24-13-15(2)28(14)23-26-21-19(8-5-9-20(21)30-23)22(29)25-16-10-17-6-4-7-18(11-16)27(17)3/h5,8-9,14-18,24H,4,6-7,10-13H2,1-3H3,(H,25,29)/t14-,15-,17+,18+/m0/s1
Affinity DataKi:  2.40nMAssay Description:Binding affinity to human HT3A receptorMore data for this Ligand-Target Pair
Target5-hydroxytryptamine receptor 2C(Homo sapiens (Human))
Alcon Research Ltd

Curated by ChEMBL
LigandPNGBDBM50133233(1-Methyl-2-(3-methyl-3,7,8,9-tetrahydro-pyrano[3,2...)
Show SMILES CC(N)Cc1cn(C)c2ccc3OCCCc3c12
Show InChI InChI=1S/C15H20N2O/c1-10(16)8-11-9-17(2)13-5-6-14-12(15(11)13)4-3-7-18-14/h5-6,9-10H,3-4,7-8,16H2,1-2H3
Affinity DataKi:  2.70nMAssay Description:Inhibitory constant against cloned human 5-hydroxytryptamine 2C receptor using with [125I]- DOI radioligandMore data for this Ligand-Target Pair
TargetSodium-dependent noradrenaline transporter(Homo sapiens (Human))
Roche Palo Alto LLC

Curated by ChEMBL
LigandPNGBDBM50275440(3-(benzo[b]thiophen-5-yl)-3-benzylpyrrolidine | CH...)
Show SMILES C(c1ccccc1)C1(CCNC1)c1ccc2sccc2c1
Show InChI InChI=1S/C19H19NS/c1-2-4-15(5-3-1)13-19(9-10-20-14-19)17-6-7-18-16(12-17)8-11-21-18/h1-8,11-12,20H,9-10,13-14H2
Affinity DataKi:  3nMAssay Description:Inhibition of NET (unknown origin)More data for this Ligand-Target Pair
TargetGag-Pol polyprotein [489-587](Human immunodeficiency virus type 1)
TBA

Curated by ChEMBL
LigandPNGBDBM50285695(Anthranilamide derivative | CHEMBL86263)
Show SMILES O[C@@H]([C@H](Cc1ccccc1)NC(=O)c1cccnc1NC(=O)OCc1ccccc1)[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccnc1NC(=O)OCc1ccccc1
Show InChI InChI=1S/C46H44N6O8/c53-39(37(27-31-15-5-1-6-16-31)49-43(55)35-23-13-25-47-41(35)51-45(57)59-29-33-19-9-3-10-20-33)40(54)38(28-32-17-7-2-8-18-32)50-44(56)36-24-14-26-48-42(36)52-46(58)60-30-34-21-11-4-12-22-34/h1-26,37-40,53-54H,27-30H2,(H,49,55)(H,50,56)(H,47,51,57)(H,48,52,58)/t37-,38-,39-,40+/m0/s1
Affinity DataKi:  3nMAssay Description:Tested for inhibition of HIV protease using fluorogenic substrateMore data for this Ligand-Target Pair
TargetMelanocortin receptor 4(Homo sapiens (Human))
University of Arizona

Curated by ChEMBL
LigandPNGBDBM50492970(CHEMBL2415082)
Show SMILES CCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)CCCCCN=[N+]=[N-])C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(N)=O
Show InChI InChI=1S/C82H118N24O19/c1-4-5-21-55(97-79(123)64(45-108)103-76(120)60(38-49-27-29-52(109)30-28-49)100-78(122)63(44-107)95-66(110)26-10-7-15-35-93-105-87)72(116)98-57(31-32-68(112)113)74(118)102-62(40-51-42-88-46-92-51)77(121)99-59(37-48-18-8-6-9-19-48)75(119)96-56(24-16-34-89-82(85)86)73(117)101-61(39-50-41-90-54-22-12-11-20-53(50)54)71(115)91-43-67(111)94-58(23-13-14-33-83)81(125)106-36-17-25-65(106)80(124)104-69(47(2)3)70(84)114/h6,8-9,11-12,18-20,22,27-30,41-42,46-47,55-65,69,90,107-109H,4-5,7,10,13-17,21,23-26,31-40,43-45,83H2,1-3H3,(H2,84,114)(H,88,92)(H,91,115)(H,94,111)(H,95,110)(H,96,119)(H,97,123)(H,98,116)(H,99,121)(H,100,122)(H,101,117)(H,102,118)(H,103,120)(H,104,124)(H,112,113)(H4,85,86,89)/t55-,56-,57-,58-,59+,60-,61-,62-,63-,64-,65-,69-/m0/s1
Affinity DataKi:  3.10nMAssay Description:Displacement of Eu-DTPA-PEGOMSH(7) from human MC4R expressed in HEL293 cells after 1 hr by time-resolved fluorescence assayMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetMelanocortin receptor 4(Homo sapiens (Human))
University of Arizona

Curated by ChEMBL
LigandPNGBDBM50492969(CHEMBL2415084)
Show SMILES CCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)CCCCCn1cc(CCCCOC(CCC(C)C(O)CCC(C)C(O)CCC(OCCCCc2cn(CCCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc3cnc[nH]3)C(=O)N[C@H](Cc3ccccc3)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N3CCC[C@H]3C(=O)N[C@@H](C(C)C)C(N)=O)nn2)C(C)CCC(O)C(C)CCC(O)C(C)C)C(C)C)nn1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(N)=O
Show InChI InChI=1S/C206H314N48O44/c1-15-17-55-145(185(277)233-149(79-87-177(269)270)189(281)241-159(105-137-109-215-119-223-137)195(287)235-153(99-129-47-23-19-24-48-129)191(283)229-147(61-43-91-217-205(211)212)187(279)239-157(103-133-107-219-143-57-31-29-53-141(133)143)183(275)221-111-175(267)225-151(59-33-37-89-207)203(295)253-95-45-63-165(253)201(293)245-179(123(7)8)181(209)273)231-199(291)163(117-257)243-193(285)155(101-131-71-75-139(259)76-72-131)237-197(289)161(115-255)227-173(265)65-27-21-39-93-251-113-135(247-249-251)51-35-41-97-297-171(122(5)6)85-70-127(13)168(262)82-68-126(12)170(264)84-86-172(128(14)69-83-169(263)125(11)67-81-167(261)121(3)4)298-98-42-36-52-136-114-252(250-248-136)94-40-22-28-66-174(266)228-162(116-256)198(290)238-156(102-132-73-77-140(260)78-74-132)194(286)244-164(118-258)200(292)232-146(56-18-16-2)186(278)234-150(80-88-178(271)272)190(282)242-160(106-138-110-216-120-224-138)196(288)236-154(100-130-49-25-20-26-50-130)192(284)230-148(62-44-92-218-206(213)214)188(280)240-158(104-134-108-220-144-58-32-30-54-142(134)144)184(276)222-112-176(268)226-152(60-34-38-90-208)204(296)254-96-46-64-166(254)202(294)246-180(124(9)10)182(210)274/h19-20,23-26,29-32,47-50,53-54,57-58,71-78,107-110,113-114,119-128,145-172,179-180,219-220,255-264H,15-18,21-22,27-28,33-46,51-52,55-56,59-70,79-106,111-112,115-118,207-208H2,1-14H3,(H2,209,273)(H2,210,274)(H,215,223)(H,216,224)(H,221,275)(H,222,276)(H,225,267)(H,226,268)(H,227,265)(H,228,266)(H,229,283)(H,230,284)(H,231,291)(H,232,292)(H,233,277)(H,234,278)(H,235,287)(H,236,288)(H,237,289)(H,238,290)(H,239,279)(H,240,280)(H,241,281)(H,242,282)(H,243,285)(H,244,286)(H,245,293)(H,246,294)(H,269,270)(H,271,272)(H4,211,212,217)(H4,213,214,218)/t125?,126?,127?,128?,145-,146-,147-,148-,149-,150-,151-,152-,153+,154+,155-,156-,157-,158-,159-,160-,161-,162-,163-,164-,165-,166-,167?,168?,169?,170?,171?,172?,179-,180-/m0/s1
Affinity DataKi:  3.40nMAssay Description:Displacement of Eu-DTPA-PEGO-NDP-alpha-MSH-NH2 from human MC4R expressed in HEL293 cells after 1 hr by time-resolved fluorescence assayMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
Target5-hydroxytryptamine receptor 3A(Homo sapiens (Human))
AMRI

Curated by ChEMBL
LigandPNGBDBM85330(CAS_68647 | NSC_68647 | ONDANSETRON | Ondansetron ...)
Show SMILES Cc1nccn1CC1CCc2c(C1=O)c1ccccc1n2C
Show InChI InChI=1S/C18H19N3O/c1-12-19-9-10-21(12)11-13-7-8-16-17(18(13)22)14-5-3-4-6-15(14)20(16)2/h3-6,9-10,13H,7-8,11H2,1-2H3
Affinity DataKi:  3.40nMAssay Description:Binding affinity to human HT3A receptorMore data for this Ligand-Target Pair
Target5-hydroxytryptamine receptor 2C(Homo sapiens (Human))
Alcon Research Ltd

Curated by ChEMBL
LigandPNGBDBM50133232((S)-1-Methyl-2-(3,7,8,9-tetrahydro-pyrano[3,2-e]in...)
Show SMILES C[C@H](N)Cc1c[nH]c2ccc3OCCCc3c12
Show InChI InChI=1S/C14H18N2O/c1-9(15)7-10-8-16-12-4-5-13-11(14(10)12)3-2-6-17-13/h4-5,8-9,16H,2-3,6-7,15H2,1H3/t9-/m0/s1
Affinity DataKi:  3.40nMAssay Description:Inhibitory constant against cloned human 5-hydroxytryptamine 2C receptor using with [125I]- DOI radioligandMore data for this Ligand-Target Pair
Target5-hydroxytryptamine receptor 3A(Homo sapiens (Human))
AMRI

Curated by ChEMBL
LigandPNGBDBM50329744(CHEMBL1271678 | endo-2-((S)-3-isobutylmorpholino)-...)
Show SMILES CC(C)C[C@H]1COCCN1c1nc2c(cccc2o1)C(=O)NC1C[C@H]2CCC[C@H](C1)N2C
Show InChI InChI=1S/C25H36N4O3/c1-16(2)12-20-15-31-11-10-29(20)25-27-23-21(8-5-9-22(23)32-25)24(30)26-17-13-18-6-4-7-19(14-17)28(18)3/h5,8-9,16-20H,4,6-7,10-15H2,1-3H3,(H,26,30)/t18-,19-,20+/m1/s1
Affinity DataKi:  3.5nMAssay Description:Binding affinity to human HT3A receptorMore data for this Ligand-Target Pair
Target5-hydroxytryptamine receptor 2A(Homo sapiens (Human))
Alcon Research Ltd

Curated by ChEMBL
LigandPNGBDBM50133230((R)-1-Methyl-2-(3,7,8,9-tetrahydro-pyrano[3,2-e]in...)
Show SMILES C[C@@H](N)Cc1c[nH]c2ccc3OCCCc3c12
Show InChI InChI=1S/C14H18N2O/c1-9(15)7-10-8-16-12-4-5-13-11(14(10)12)3-2-6-17-13/h4-5,8-9,16H,2-3,6-7,15H2,1H3/t9-/m1/s1
Affinity DataKi:  3.60nMAssay Description:Inhibitory constant determined against cloned human 5-hydroxytryptamine 2A receptor using with [125I]- DOI radioligandMore data for this Ligand-Target Pair
Target5-hydroxytryptamine receptor 2A(Homo sapiens (Human))
Alcon Research Ltd

Curated by ChEMBL
LigandPNGBDBM50133229(1-Methyl-2-(3,7,8,9-tetrahydro-pyrano[3,2-e]indol-...)
Show SMILES CC(N)Cc1c[nH]c2ccc3OCCCc3c12
Show InChI InChI=1S/C14H18N2O/c1-9(15)7-10-8-16-12-4-5-13-11(14(10)12)3-2-6-17-13/h4-5,8-9,16H,2-3,6-7,15H2,1H3
Affinity DataKi:  3.60nMAssay Description:Inhibitory constant against cloned human 5-hydroxytryptamine 2A receptor using with [125I]- DOI radioligandMore data for this Ligand-Target Pair
TargetGastrin/cholecystokinin type B receptor(Homo sapiens (Human))
University of Arizona

Curated by ChEMBL
LigandPNGBDBM50066145(CHEMBL3400296)
Show SMILES CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCCCCn1cc(COc2cc(OCc3cn(CCCCCC(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc4ccccc4)C(N)=O)nn3)cc(OCc3cn(CCCCCC(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc4ccccc4)C(N)=O)nn3)c2)nn1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Affinity DataKi:  3.70nMAssay Description:Displacement of Eu-DTPA-PEGO-CCK4 from human cholecystokinin 2 receptor overexpressed in HEK-293 cells co-expressing human MC4R after 1 hr by time re...More data for this Ligand-Target Pair
Target5-hydroxytryptamine receptor 3A(Homo sapiens (Human))
AMRI

Curated by ChEMBL
LigandPNGBDBM50329742(CHEMBL1271629 | endo-N-((1R,5R)-9-methyl-9-azabicy...)
Show SMILES CCC[C@H]1COCCN1c1nc2c(cccc2o1)C(=O)NC1C[C@H]2CCC[C@H](C1)N2C
Show InChI InChI=1S/C24H34N4O3/c1-3-6-19-15-30-12-11-28(19)24-26-22-20(9-5-10-21(22)31-24)23(29)25-16-13-17-7-4-8-18(14-16)27(17)2/h5,9-10,16-19H,3-4,6-8,11-15H2,1-2H3,(H,25,29)/t17-,18-,19+/m1/s1
Affinity DataKi:  3.90nMAssay Description:Binding affinity to human HT3A receptorMore data for this Ligand-Target Pair
Target5-hydroxytryptamine receptor 2C(Homo sapiens (Human))
Alcon Research Ltd

Curated by ChEMBL
LigandPNGBDBM50133231((R)-1-(4-iodo-2,5-dimethoxyphenyl)propan-2-amine |...)
Show SMILES COc1cc(C[C@@H](C)N)c(OC)cc1I
Show InChI InChI=1S/C11H16INO2/c1-7(13)4-8-5-11(15-3)9(12)6-10(8)14-2/h5-7H,4,13H2,1-3H3/t7-/m1/s1
Affinity DataKi:  4nMAssay Description:Inhibitory constant against cloned human 5-hydroxytryptamine 2C receptor using with [125I]- DOI radioligandMore data for this Ligand-Target Pair
TargetSodium-dependent serotonin transporter(Homo sapiens (Human))
Roche Palo Alto LLC

Curated by ChEMBL
LigandPNGBDBM50274952(CHEMBL512551 | ethyl 5-(3-benzylpyrrolidin-3-yl)-1...)
Show SMILES CCOC(=O)c1cc2cc(ccc2[nH]1)C1(Cc2ccccc2)CCNC1
Show InChI InChI=1S/C22H24N2O2/c1-2-26-21(25)20-13-17-12-18(8-9-19(17)24-20)22(10-11-23-15-22)14-16-6-4-3-5-7-16/h3-9,12-13,23-24H,2,10-11,14-15H2,1H3
Affinity DataKi:  4nMAssay Description:Inhibition of SERT (unknown origin)More data for this Ligand-Target Pair
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