Compile Data Set for Download or QSAR
Found 1649 with Last Name = 'labelle' and Initial = 'm'
TargetProstaglandin E2 receptor EP3 subtype(Homo sapiens (Human))
Merck Frosst Centre for Therapeutic Research

Curated by PDSP Ki Database
LigandPNGBDBM85177(CAS_80558-61-8 | M&B-28767 | NSC_119139)
Show SMILES OC(COc1ccccc1)C=CC1CCC(=O)C1CCCCCCC(O)=O
Show InChI InChI=1S/C22H30O5/c23-18(16-27-19-8-4-3-5-9-19)14-12-17-13-15-21(24)20(17)10-6-1-2-7-11-22(25)26/h3-5,8-9,12,14,17-18,20,23H,1-2,6-7,10-11,13,15-16H2,(H,25,26)
Affinity DataKi:  0.140nMMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetHematopoietic prostaglandin D synthase(Homo sapiens (Human))
Merck Frosst Centre for Therapeutic Research

Curated by PDSP Ki Database
LigandPNGBDBM85603(CAS_5311503 | NSC_5311503 | ZK110841)
Show SMILES OC(C=CC1C(O)CC(Cl)C1CC=CCCCC(O)=O)C1CCCCC1
Show InChI InChI=1S/C21H33ClO4/c22-18-14-20(24)17(12-13-19(23)15-8-4-3-5-9-15)16(18)10-6-1-2-7-11-21(25)26/h1,6,12-13,15-20,23-24H,2-5,7-11,14H2,(H,25,26)
Affinity DataKi:  0.300nMMore data for this Ligand-Target Pair
TargetProstaglandin E2 receptor EP3 subtype(Homo sapiens (Human))
Merck Frosst Centre for Therapeutic Research

Curated by PDSP Ki Database
LigandPNGBDBM35847((15S)-prostaglandin E2 | (5Z,11alpha,13E,15S)-11,1...)
Show SMILES CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1C\C=C/CCCC(O)=O
Show InChI InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,19+/m0/s1
Affinity DataKi:  0.330nMMore data for this Ligand-Target Pair
TargetProstaglandin E2 receptor EP3 subtype(Homo sapiens (Human))
Merck Frosst Centre for Therapeutic Research

Curated by PDSP Ki Database
LigandPNGBDBM85183(CAS_60325-46-4 | NSC_43251 | SULPROSTONE)
Show SMILES CS(=O)(=O)NC(=O)CCCC=CCC1C(C=CC(O)COc2ccccc2)C(O)CC1=O
Show InChI InChI=1S/C23H31NO7S/c1-32(29,30)24-23(28)12-8-3-2-7-11-19-20(22(27)15-21(19)26)14-13-17(25)16-31-18-9-5-4-6-10-18/h2,4-7,9-10,13-14,17,19-20,22,25,27H,3,8,11-12,15-16H2,1H3,(H,24,28)
Affinity DataKi:  0.350nMMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetHematopoietic prostaglandin D synthase(Homo sapiens (Human))
Merck Frosst Centre for Therapeutic Research

Curated by PDSP Ki Database
LigandPNGBDBM85175(BW245C | CAS_72814-32-5 | NSC_3080928)
Show SMILES OC(CCn1c(CCCCCCC(O)=O)c(O)[nH]c1=O)C1CCCCC1
Show InChI InChI=1S/C19H32N2O5/c22-16(14-8-4-3-5-9-14)12-13-21-15(18(25)20-19(21)26)10-6-1-2-7-11-17(23)24/h14,16,22,25H,1-13H2,(H,20,26)(H,23,24)
Affinity DataKi:  0.400nMMore data for this Ligand-Target Pair
Ligand InfoKEGGPC cidPC sid
TargetProstaglandin F2-alpha receptor(Homo sapiens (Human))
Merck Frosst Centre for Therapeutic Research

Curated by PDSP Ki Database
LigandPNGBDBM50085910((Z)-7-{(1R,2R,3R,5S)-2-[(E)-(R)-4-(3-Chloro-phenox...)
Show SMILES O[C@@H](COc1cccc(Cl)c1)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(O)=O
Show InChI InChI=1S/C22H29ClO6/c23-15-6-5-7-17(12-15)29-14-16(24)10-11-19-18(20(25)13-21(19)26)8-3-1-2-4-9-22(27)28/h1,3,5-7,10-12,16,18-21,24-26H,2,4,8-9,13-14H2,(H,27,28)/b3-1-,11-10+/t16-,18-,19-,20+,21-/m1/s1
Affinity DataKi:  0.470nMMore data for this Ligand-Target Pair
TargetCannabinoid receptor 2(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM50067735((6aR,10aR)-3-(1,1-Dimethyl-heptyl)-6,6,9-trimethyl...)
Show SMILES CCCCCCC(C)(C)c1cc(O)c2[C@@H]3CC(C)=CC[C@H]3C(C)(C)Oc2c1
Show InChI InChI=1S/C25H38O2/c1-7-8-9-10-13-24(3,4)18-15-21(26)23-19-14-17(2)11-12-20(19)25(5,6)27-22(23)16-18/h11,15-16,19-20,26H,7-10,12-14H2,1-6H3/t19-,20-/m1/s1
Affinity DataKi:  0.490nMAssay Description:Binding affinity against human Cannabinoid receptor 2 by using radioligand ([3H]-CP-55,940) assay.More data for this Ligand-Target Pair
TargetProstaglandin D2 receptor(Homo sapiens (Human))
Merck Frosst Canada & Co.

Curated by ChEMBL
LigandPNGBDBM50205275(CHEMBL426559 | [(3R)-4-(4-chlorobenzyl)-7-fluoro-5...)
Show SMILES CS(=O)(=O)c1cc(F)cc2c3CC[C@H](CC(O)=O)c3n(Cc3ccc(Cl)cc3)c12
Show InChI InChI=1S/C21H19ClFNO4S/c1-29(27,28)18-10-15(23)9-17-16-7-4-13(8-19(25)26)20(16)24(21(17)18)11-12-2-5-14(22)6-3-12/h2-3,5-6,9-10,13H,4,7-8,11H2,1H3,(H,25,26)/t13-/m1/s1
Affinity DataKi:  0.570nMAssay Description:Binding affinity to human DP receptor expressed in HEK293 cellsMore data for this Ligand-Target Pair
TargetCannabinoid receptor 2(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM50287934((6aR,10aR)-3-(1,1-Dimethyl-heptyl)-6,6-dimethyl-9-...)
Show SMILES CCCCCCC(C)(C)c1cc(O)c2[C@@H]3CC(=C)CC[C@H]3C(C)(C)Oc2c1
Show InChI InChI=1S/C25H38O2/c1-7-8-9-10-13-24(3,4)18-15-21(26)23-19-14-17(2)11-12-20(19)25(5,6)27-22(23)16-18/h15-16,19-20,26H,2,7-14H2,1,3-6H3/t19-,20-/m1/s1
Affinity DataKi:  0.580nMAssay Description:Binding affinity against human Cannabinoid receptor 2 by using radioligand ([3H]-CP-55,940) assay.More data for this Ligand-Target Pair
TargetPeroxisome proliferator-activated receptor delta(Homo sapiens (Human))
Amgen Inc

LigandPNGBDBM29882(alkynyl ether, 24)
Show SMILES OCCC#CCOc1cc(COc2ccc(cc2)C(F)(F)F)ccc1Sc1ccc(OCC(O)=O)c2CCCCc12
Show InChI InChI=1S/C31H29F3O6S/c32-31(33,34)22-9-11-23(12-10-22)39-19-21-8-14-29(27(18-21)38-17-5-1-4-16-35)41-28-15-13-26(40-20-30(36)37)24-6-2-3-7-25(24)28/h8-15,18,35H,2-4,6-7,16-17,19-20H2,(H,36,37)
Affinity DataKi:  0.600nM EC50:  2.00E+3nMAssay Description:The human PPARdelta ligand binding was directly measured using a scintillation proximity assay. Plates were read on a Packard TopCount. IC50 values f...More data for this Ligand-Target Pair
TargetProstaglandin E2 receptor EP3 subtype(Homo sapiens (Human))
Merck Frosst Centre for Therapeutic Research

Curated by PDSP Ki Database
LigandPNGBDBM50193922(CHEMBL218071 | N-(5-bromo-2-methoxyphenylsulfonyl)...)
Show SMILES COc1ccc(Br)cc1S(=O)(=O)NC(=O)\C=C\c1ccccc1Cc1ccc2ccccc2c1
Show InChI InChI=1S/C27H22BrNO4S/c1-33-25-14-13-24(28)18-26(25)34(31,32)29-27(30)15-12-21-7-3-5-9-23(21)17-19-10-11-20-6-2-4-8-22(20)16-19/h2-16,18H,17H2,1H3,(H,29,30)/b15-12+
Affinity DataKi:  0.600nMAssay Description:Binding affinity to EP3 receptorMore data for this Ligand-Target Pair
TargetProstaglandin E2 receptor EP3 subtype(Homo sapiens (Human))
Merck Frosst Centre for Therapeutic Research

Curated by PDSP Ki Database
LigandPNGBDBM50193920(3-(2-((6-(benzyloxy)naphthalen-2-yl)methyl)phenyl)...)
Show SMILES O=C(NS(=O)(=O)c1cccs1)\C=C\c1ccccc1Cc1ccc2cc(OCc3ccccc3)ccc2c1
Show InChI InChI=1S/C31H25NO4S2/c33-30(32-38(34,35)31-11-6-18-37-31)17-15-25-9-4-5-10-26(25)19-24-12-13-28-21-29(16-14-27(28)20-24)36-22-23-7-2-1-3-8-23/h1-18,20-21H,19,22H2,(H,32,33)/b17-15+
Affinity DataKi:  0.600nMAssay Description:Binding affinity to EP3 receptorMore data for this Ligand-Target Pair
TargetProstaglandin E2 receptor EP3 subtype(Homo sapiens (Human))
Merck Frosst Centre for Therapeutic Research

Curated by PDSP Ki Database
LigandPNGBDBM50193935(3-(2-((6-(benzyloxy)naphthalen-2-yl)methyl)phenyl)...)
Show SMILES COc1ccc(Br)cc1S(=O)(=O)NC(=O)\C=C\c1ccccc1Cc1ccc2cc(OCc3ccccc3)ccc2c1
Show InChI InChI=1S/C34H28BrNO5S/c1-40-32-17-15-30(35)22-33(32)42(38,39)36-34(37)18-14-26-9-5-6-10-27(26)19-25-11-12-29-21-31(16-13-28(29)20-25)41-23-24-7-3-2-4-8-24/h2-18,20-22H,19,23H2,1H3,(H,36,37)/b18-14+
Affinity DataKi:  0.700nMAssay Description:Binding affinity to EP3 receptor in presence of HSAMore data for this Ligand-Target Pair
TargetProstaglandin E2 receptor EP4 subtype(Homo sapiens (Human))
Merck Frosst Centre for Therapeutic Research

Curated by PDSP Ki Database
LigandPNGBDBM35847((15S)-prostaglandin E2 | (5Z,11alpha,13E,15S)-11,1...)
Show SMILES CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1C\C=C/CCCC(O)=O
Show InChI InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,19+/m0/s1
Affinity DataKi:  0.790nMMore data for this Ligand-Target Pair
TargetCannabinoid receptor 1(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM50067735((6aR,10aR)-3-(1,1-Dimethyl-heptyl)-6,6,9-trimethyl...)
Show SMILES CCCCCCC(C)(C)c1cc(O)c2[C@@H]3CC(C)=CC[C@H]3C(C)(C)Oc2c1
Show InChI InChI=1S/C25H38O2/c1-7-8-9-10-13-24(3,4)18-15-21(26)23-19-14-17(2)11-12-20(19)25(5,6)27-22(23)16-18/h11,15-16,19-20,26H,7-10,12-14H2,1-6H3/t19-,20-/m1/s1
Affinity DataKi:  0.830nMAssay Description:Binding affinity against human cannabinoid receptor by using radioligand ([3H]-CP-55,940) assay.More data for this Ligand-Target Pair
TargetThromboxane A2 receptor(Homo sapiens (Human))
Merck Frosst Canada & Co.

Curated by ChEMBL
LigandPNGBDBM50205274(CHEMBL426387 | [(3R)-5-bromo-4-(4-chlorobenzyl)-7-...)
Show SMILES OC(=O)C[C@H]1CCc2c1n(Cc1ccc(Cl)cc1)c1c(Br)cc(F)cc21
Show InChI InChI=1S/C20H16BrClFNO2/c21-17-9-14(23)8-16-15-6-3-12(7-18(25)26)19(15)24(20(16)17)10-11-1-4-13(22)5-2-11/h1-2,4-5,8-9,12H,3,6-7,10H2,(H,25,26)/t12-/m1/s1
Affinity DataKi:  0.840nMAssay Description:Binding affinity to human TP receptor expressed in HEK293 cellsMore data for this Ligand-Target Pair
TargetProstaglandin E2 receptor EP3 subtype(Homo sapiens (Human))
Merck Frosst Centre for Therapeutic Research

Curated by PDSP Ki Database
LigandPNGBDBM50193935(3-(2-((6-(benzyloxy)naphthalen-2-yl)methyl)phenyl)...)
Show SMILES COc1ccc(Br)cc1S(=O)(=O)NC(=O)\C=C\c1ccccc1Cc1ccc2cc(OCc3ccccc3)ccc2c1
Show InChI InChI=1S/C34H28BrNO5S/c1-40-32-17-15-30(35)22-33(32)42(38,39)36-34(37)18-14-26-9-5-6-10-27(26)19-25-11-12-29-21-31(16-13-28(29)20-25)41-23-24-7-3-2-4-8-24/h2-18,20-22H,19,23H2,1H3,(H,36,37)/b18-14+
Affinity DataKi:  0.900nMAssay Description:Binding affinity to EP3 receptorMore data for this Ligand-Target Pair
TargetProstaglandin D2 receptor(Homo sapiens (Human))
Merck Frosst Canada & Co.

Curated by ChEMBL
LigandPNGBDBM50184222(2-(5-bromo-4-((7-chloroquinolin-2-yl)methyl)-7-(me...)
Show SMILES CS(=O)(=O)c1cc(Br)c2n(Cc3ccc4ccc(Cl)cc4n3)c3C(CC(O)=O)CCc3c2c1
Show InChI InChI=1S/C24H20BrClN2O4S/c1-33(31,32)17-10-19-18-7-4-14(8-22(29)30)23(18)28(24(19)20(25)11-17)12-16-6-3-13-2-5-15(26)9-21(13)27-16/h2-3,5-6,9-11,14H,4,7-8,12H2,1H3,(H,29,30)
Affinity DataKi:  1nMAssay Description:Binding affinity to DP receptorMore data for this Ligand-Target Pair
TargetProstaglandin D2 receptor(Homo sapiens (Human))
Merck Frosst Canada & Co.

Curated by ChEMBL
LigandPNGBDBM50184241(2-(9-(4-chlorobenzyl)-8-(methylthio)-2,3,4,9-tetra...)
Show SMILES CSc1cccc2c3CCCC(CC(O)=O)c3n(Cc3ccc(Cl)cc3)c12
Show InChI InChI=1S/C22H22ClNO2S/c1-27-19-7-3-6-18-17-5-2-4-15(12-20(25)26)21(17)24(22(18)19)13-14-8-10-16(23)11-9-14/h3,6-11,15H,2,4-5,12-13H2,1H3,(H,25,26)
Affinity DataKi:  1nMAssay Description:Binding affinity to DP receptorMore data for this Ligand-Target Pair
TargetProstaglandin D2 receptor(Homo sapiens (Human))
Merck Frosst Canada & Co.

Curated by ChEMBL
LigandPNGBDBM50205276(CHEMBL385126 | [(3R)-4-(4-chlorobenzyl)-7-fluoro-5...)
Show SMILES CC(=O)c1cc(F)cc2c3CC[C@H](CC(O)=O)c3n(Cc3ccc(Cl)cc3)c12
Show InChI InChI=1S/C22H19ClFNO3/c1-12(26)18-9-16(24)10-19-17-7-4-14(8-20(27)28)21(17)25(22(18)19)11-13-2-5-15(23)6-3-13/h2-3,5-6,9-10,14H,4,7-8,11H2,1H3,(H,27,28)/t14-/m1/s1
Affinity DataKi:  1.10nMAssay Description:Binding affinity to human DP receptor expressed in HEK293 cellsMore data for this Ligand-Target Pair
Target11-beta-hydroxysteroid dehydrogenase 1(Homo sapiens (Human))
Amgen Inc

Curated by ChEMBL
LigandPNGBDBM50248569((1-(((R)-3-methyl-4-(4-((S)-1,1,1-trifluoro-2-hydr...)
Show SMILES C[C@@H]1CN(CC2(CC2)C(N)=O)CCN1S(=O)(=O)c1ccc(cc1)[C@](C)(O)C(F)(F)F
Show InChI InChI=1S/C19H26F3N3O4S/c1-13-11-24(12-18(7-8-18)16(23)26)9-10-25(13)30(28,29)15-5-3-14(4-6-15)17(2,27)19(20,21)22/h3-6,13,27H,7-12H2,1-2H3,(H2,23,26)/t13-,17+/m1/s1
Affinity DataKi:  1.10nMAssay Description:Inhibition of human 11beta-HSD1 using variable cofactor NADPH concentration by Lineweaver burk plotMore data for this Ligand-Target Pair
TargetProstaglandin E2 receptor EP3 subtype(Homo sapiens (Human))
Merck Frosst Centre for Therapeutic Research

Curated by PDSP Ki Database
LigandPNGBDBM50193921(3-(2-(naphthalen-2-ylmethyl)phenyl)-N-(thiophen-2-...)
Show SMILES O=C(NS(=O)(=O)c1cccs1)\C=C\c1ccccc1Cc1ccc2ccccc2c1
Show InChI InChI=1S/C24H19NO3S2/c26-23(25-30(27,28)24-10-5-15-29-24)14-13-20-7-2-4-9-22(20)17-18-11-12-19-6-1-3-8-21(19)16-18/h1-16H,17H2,(H,25,26)/b14-13+
Affinity DataKi:  1.30nMAssay Description:Binding affinity to EP3 receptorMore data for this Ligand-Target Pair
TargetProstaglandin D2 receptor(Homo sapiens (Human))
Merck Frosst Canada & Co.

Curated by ChEMBL
LigandPNGBDBM50205274(CHEMBL426387 | [(3R)-5-bromo-4-(4-chlorobenzyl)-7-...)
Show SMILES OC(=O)C[C@H]1CCc2c1n(Cc1ccc(Cl)cc1)c1c(Br)cc(F)cc21
Show InChI InChI=1S/C20H16BrClFNO2/c21-17-9-14(23)8-16-15-6-3-12(7-18(25)26)19(15)24(20(16)17)10-11-1-4-13(22)5-2-11/h1-2,4-5,8-9,12H,3,6-7,10H2,(H,25,26)/t12-/m1/s1
Affinity DataKi:  1.5nMAssay Description:Binding affinity to human DP receptor expressed in HEK293 cellsMore data for this Ligand-Target Pair
TargetProstaglandin E2 receptor EP3 subtype(Homo sapiens (Human))
Merck Frosst Centre for Therapeutic Research

Curated by PDSP Ki Database
LigandPNGBDBM50193938(3-(2-(4-(benzyloxy)-3-methoxycinnamyl)phenyl)-N-(t...)
Show SMILES COc1cc(\C=C\Cc2ccccc2\C=C\C(=O)NS(=O)(=O)c2cccs2)ccc1OCc1ccccc1
Show InChI InChI=1S/C30H27NO5S2/c1-35-28-21-23(16-18-27(28)36-22-24-9-3-2-4-10-24)11-7-14-25-12-5-6-13-26(25)17-19-29(32)31-38(33,34)30-15-8-20-37-30/h2-13,15-21H,14,22H2,1H3,(H,31,32)/b11-7+,19-17+
Affinity DataKi:  1.60nMAssay Description:Binding affinity to EP3 receptorMore data for this Ligand-Target Pair
TargetProstaglandin E2 receptor EP3 subtype(Homo sapiens (Human))
Merck Frosst Centre for Therapeutic Research

Curated by PDSP Ki Database
LigandPNGBDBM50193918(3-(2-((E)-3-(4-(benzyloxy)-3-methoxyphenyl)prop-1-...)
Show SMILES COc1cc(C\C=C\c2ccccc2\C=C\C(=O)NS(=O)(=O)c2cccs2)ccc1OCc1ccccc1
Show InChI InChI=1S/C30H27NO5S2/c1-35-28-21-23(16-18-27(28)36-22-24-9-3-2-4-10-24)11-7-14-25-12-5-6-13-26(25)17-19-29(32)31-38(33,34)30-15-8-20-37-30/h2-10,12-21H,11,22H2,1H3,(H,31,32)/b14-7+,19-17+
Affinity DataKi:  1.60nMAssay Description:Binding affinity to EP3 receptorMore data for this Ligand-Target Pair
TargetThromboxane A2 receptor(Homo sapiens (Human))
Merck Frosst Canada & Co.

Curated by ChEMBL
LigandPNGBDBM50184215(2-(9-(4-chlorobenzyl)-6,8-difluoro-2,3,4,9-tetrahy...)
Show SMILES OC(=O)CC1CCCc2c1n(Cc1ccc(Cl)cc1)c1c(F)cc(F)cc21
Show InChI InChI=1S/C21H18ClF2NO2/c22-14-6-4-12(5-7-14)11-25-20-13(8-19(26)27)2-1-3-16(20)17-9-15(23)10-18(24)21(17)25/h4-7,9-10,13H,1-3,8,11H2,(H,26,27)
Affinity DataKi:  1.70nMAssay Description:Binding affinity to TP receptorMore data for this Ligand-Target Pair
TargetHematopoietic prostaglandin D synthase(Homo sapiens (Human))
Merck Frosst Centre for Therapeutic Research

Curated by PDSP Ki Database
LigandPNGBDBM82213(CAS_41598-07-6 | NSC_114678 | PGD2)
Show SMILES CCCCCC(O)CC=C1C(CC=CCCCC(O)=O)C=CC1=O
Show InChI InChI=1S/C20H30O4/c1-2-3-6-10-17(21)13-14-18-16(12-15-19(18)22)9-7-4-5-8-11-20(23)24/h4,7,12,14-17,21H,2-3,5-6,8-11,13H2,1H3,(H,23,24)
Affinity DataKi:  1.70nMMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sidPDB
TargetProstaglandin D2 receptor(Homo sapiens (Human))
Merck Frosst Canada & Co.

Curated by ChEMBL
LigandPNGBDBM50184236(2-(4-(4-chlorobenzyl)-5-bromo-7-(methylsulfonyl)-1...)
Show SMILES CS(=O)(=O)c1cc(Br)c2n(Cc3ccc(Cl)cc3)c3C(CC(O)=O)CCc3c2c1
Show InChI InChI=1S/C21H19BrClNO4S/c1-29(27,28)15-9-17-16-7-4-13(8-19(25)26)20(16)24(21(17)18(22)10-15)11-12-2-5-14(23)6-3-12/h2-3,5-6,9-10,13H,4,7-8,11H2,1H3,(H,25,26)
Affinity DataKi:  1.70nMAssay Description:Binding affinity to DP receptorMore data for this Ligand-Target Pair
TargetProstaglandin D2 receptor(Homo sapiens (Human))
Merck Frosst Canada & Co.

Curated by ChEMBL
LigandPNGBDBM50184230(2-((R)-9-(4-chlorobenzyl)-8-((S)-methylsulfinyl)-2...)
Show SMILES C[S@](=O)c1cccc2c3CCC[C@H](CC(O)=O)c3n(Cc3ccc(Cl)cc3)c12
Show InChI InChI=1S/C22H22ClNO3S/c1-28(27)19-7-3-6-18-17-5-2-4-15(12-20(25)26)21(17)24(22(18)19)13-14-8-10-16(23)11-9-14/h3,6-11,15H,2,4-5,12-13H2,1H3,(H,25,26)/t15-,28+/m1/s1
Affinity DataKi:  1.70nMAssay Description:Binding affinity to DP receptorMore data for this Ligand-Target Pair
TargetProstaglandin D2 receptor(Homo sapiens (Human))
Merck Frosst Canada & Co.

Curated by ChEMBL
LigandPNGBDBM50184213(2-(9-(4-chlorobenzyl)-8-isopropyl-2,3,4,9-tetrahyd...)
Show SMILES CC(C)c1cccc2c3CCCC(CC(O)=O)c3n(Cc3ccc(Cl)cc3)c12
Show InChI InChI=1S/C24H26ClNO2/c1-15(2)19-6-4-8-21-20-7-3-5-17(13-22(27)28)23(20)26(24(19)21)14-16-9-11-18(25)12-10-16/h4,6,8-12,15,17H,3,5,7,13-14H2,1-2H3,(H,27,28)
Affinity DataKi:  1.70nMAssay Description:Binding affinity to DP receptorMore data for this Ligand-Target Pair
TargetProstaglandin E2 receptor EP1 subtype(Homo sapiens (Human))
Merck Frosst Centre for Therapeutic Research

Curated by PDSP Ki Database
LigandPNGBDBM85603(CAS_5311503 | NSC_5311503 | ZK110841)
Show SMILES OC(C=CC1C(O)CC(Cl)C1CC=CCCCC(O)=O)C1CCCCC1
Show InChI InChI=1S/C21H33ClO4/c22-18-14-20(24)17(12-13-19(23)15-8-4-3-5-9-15)16(18)10-6-1-2-7-11-21(25)26/h1,6,12-13,15-20,23-24H,2-5,7-11,14H2,(H,25,26)
Affinity DataKi:  1.80nMMore data for this Ligand-Target Pair
TargetProstaglandin D2 receptor(Homo sapiens (Human))
Merck Frosst Canada & Co.

Curated by ChEMBL
LigandPNGBDBM50184217(2-((R)-4-(4-chlorobenzyl)-5-(1-hydroxyethyl)-7-(me...)
Show SMILES CC(O)c1cc(cc2c3CC[C@H](CC(O)=O)c3n(Cc3ccc(Cl)cc3)c12)S(C)(=O)=O
Show InChI InChI=1S/C23H24ClNO5S/c1-13(26)19-10-17(31(2,29)30)11-20-18-8-5-15(9-21(27)28)22(18)25(23(19)20)12-14-3-6-16(24)7-4-14/h3-4,6-7,10-11,13,15,26H,5,8-9,12H2,1-2H3,(H,27,28)/t13?,15-/m1/s1
Affinity DataKi:  1.80nMAssay Description:Binding affinity to DP receptorMore data for this Ligand-Target Pair
TargetProstaglandin D2 receptor(Homo sapiens (Human))
Merck Frosst Canada & Co.

Curated by ChEMBL
LigandPNGBDBM50184216(2-((R)-9-(4-chlorobenzyl)-8-((R)-methylsulfinyl)-2...)
Show SMILES C[S@@](=O)c1cccc2c3CCC[C@H](CC(O)=O)c3n(Cc3ccc(Cl)cc3)c12
Show InChI InChI=1S/C22H22ClNO3S/c1-28(27)19-7-3-6-18-17-5-2-4-15(12-20(25)26)21(17)24(22(18)19)13-14-8-10-16(23)11-9-14/h3,6-11,15H,2,4-5,12-13H2,1H3,(H,25,26)/t15-,28-/m1/s1
Affinity DataKi:  1.80nMAssay Description:Binding affinity to DP receptorMore data for this Ligand-Target Pair
TargetCannabinoid receptor 1(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM50287934((6aR,10aR)-3-(1,1-Dimethyl-heptyl)-6,6-dimethyl-9-...)
Show SMILES CCCCCCC(C)(C)c1cc(O)c2[C@@H]3CC(=C)CC[C@H]3C(C)(C)Oc2c1
Show InChI InChI=1S/C25H38O2/c1-7-8-9-10-13-24(3,4)18-15-21(26)23-19-14-17(2)11-12-20(19)25(5,6)27-22(23)16-18/h15-16,19-20,26H,2,7-14H2,1,3-6H3/t19-,20-/m1/s1
Affinity DataKi:  1.80nMAssay Description:Binding affinity against human cannabinoid receptor by using radioligand ([3H]-CP-55,940) assay.More data for this Ligand-Target Pair
TargetProstaglandin D2 receptor(Homo sapiens (Human))
Merck Frosst Canada & Co.

Curated by ChEMBL
LigandPNGBDBM50184217(2-((R)-4-(4-chlorobenzyl)-5-(1-hydroxyethyl)-7-(me...)
Show SMILES CC(O)c1cc(cc2c3CC[C@H](CC(O)=O)c3n(Cc3ccc(Cl)cc3)c12)S(C)(=O)=O
Show InChI InChI=1S/C23H24ClNO5S/c1-13(26)19-10-17(31(2,29)30)11-20-18-8-5-15(9-21(27)28)22(18)25(23(19)20)12-14-3-6-16(24)7-4-14/h3-4,6-7,10-11,13,15,26H,5,8-9,12H2,1-2H3,(H,27,28)/t13?,15-/m1/s1
Affinity DataKi:  1.80nMAssay Description:Binding affinity to human DP receptor expressed in HEK293 cellsMore data for this Ligand-Target Pair
TargetCannabinoid receptor 2(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM50287941((6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan...)
Show SMILES CCCCCCC(C)(C)c1cc(O)c2[C@@H]3CC(=O)CC[C@H]3C(C)(C)Oc2c1
Show InChI InChI=1S/C24H36O3/c1-6-7-8-9-12-23(2,3)16-13-20(26)22-18-15-17(25)10-11-19(18)24(4,5)27-21(22)14-16/h13-14,18-19,26H,6-12,15H2,1-5H3/t18-,19-/m1/s1
Affinity DataKi:  1.80nMAssay Description:Binding affinity against human Cannabinoid receptor 2 by using radioligand ([3H]-CP-55,940) assay.More data for this Ligand-Target Pair
TargetProstaglandin D2 receptor(Homo sapiens (Human))
Merck Frosst Canada & Co.

Curated by ChEMBL
LigandPNGBDBM50184225(2-(9-(4-chlorobenzyl)-8-(methylsulfonyl)-2,3,4,9-t...)
Show SMILES CS(=O)(=O)c1cccc2c3CCCC(CC(O)=O)c3n(Cc3ccc(Cl)cc3)c12
Show InChI InChI=1S/C22H22ClNO4S/c1-29(27,28)19-7-3-6-18-17-5-2-4-15(12-20(25)26)21(17)24(22(18)19)13-14-8-10-16(23)11-9-14/h3,6-11,15H,2,4-5,12-13H2,1H3,(H,25,26)
Affinity DataKi:  1.90nMAssay Description:Binding affinity to DP receptorMore data for this Ligand-Target Pair
TargetPeroxisome proliferator-activated receptor delta(Homo sapiens (Human))
Amgen Inc

LigandPNGBDBM29881(alkynyl ether, 23)
Show SMILES OCC#CCOc1cc(COc2ccc(cc2)C(F)(F)F)ccc1Sc1ccc(OCC(O)=O)c2CCCCc12
Show InChI InChI=1S/C30H27F3O6S/c31-30(32,33)21-8-10-22(11-9-21)38-18-20-7-13-28(26(17-20)37-16-4-3-15-34)40-27-14-12-25(39-19-29(35)36)23-5-1-2-6-24(23)27/h7-14,17,34H,1-2,5-6,15-16,18-19H2,(H,35,36)
Affinity DataKi:  2nM EC50:  220nMAssay Description:The human PPARdelta ligand binding was directly measured using a scintillation proximity assay. Plates were read on a Packard TopCount. IC50 values f...More data for this Ligand-Target Pair
TargetCannabinoid receptor 2(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM50287935(4-(1,1-Dimethyl-heptyl)-3',5'-dimethyl-biphenyl-2,...)
Show SMILES CCCCCCC(C)(C)c1cc(O)c(c(O)c1)-c1cc(C)cc(C)c1
Show InChI InChI=1S/C23H32O2/c1-6-7-8-9-10-23(4,5)19-14-20(24)22(21(25)15-19)18-12-16(2)11-17(3)13-18/h11-15,24-25H,6-10H2,1-5H3
Affinity DataKi:  2nMAssay Description:Binding affinity against human Cannabinoid receptor 2 by using radioligand ([3H]-CP-55,940) assay.More data for this Ligand-Target Pair
TargetThromboxane A2 receptor(Homo sapiens (Human))
Merck Frosst Canada & Co.

Curated by ChEMBL
LigandPNGBDBM50184244(2-(9-(4-chlorobenzyl)-8-bromo-2,3,4,9-tetrahydro-1...)
Show SMILES OC(=O)CC1CCCc2c1n(Cc1ccc(Cl)cc1)c1c(Br)cccc21
Show InChI InChI=1S/C21H19BrClNO2/c22-18-6-2-5-17-16-4-1-3-14(11-19(25)26)20(16)24(21(17)18)12-13-7-9-15(23)10-8-13/h2,5-10,14H,1,3-4,11-12H2,(H,25,26)
Affinity DataKi:  2.20nMAssay Description:Binding affinity to TP receptorMore data for this Ligand-Target Pair
TargetCannabinoid receptor 1(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM50287941((6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan...)
Show SMILES CCCCCCC(C)(C)c1cc(O)c2[C@@H]3CC(=O)CC[C@H]3C(C)(C)Oc2c1
Show InChI InChI=1S/C24H36O3/c1-6-7-8-9-12-23(2,3)16-13-20(26)22-18-15-17(25)10-11-19(18)24(4,5)27-21(22)14-16/h13-14,18-19,26H,6-12,15H2,1-5H3/t18-,19-/m1/s1
Affinity DataKi:  2.20nMAssay Description:Binding affinity against human cannabinoid receptor by using radioligand ([3H]-CP-55,940) assay.More data for this Ligand-Target Pair
TargetCannabinoid receptor 1(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM50287930((6aR,10aR)-3-(1,1-Dimethyl-heptyl)-1-hydroxy-6,6-d...)
Show SMILES CCCCCCC(C)(C)c1cc(O)c2[C@@H]3CC(C=O)=CC[C@H]3C(C)(C)Oc2c1
Show InChI InChI=1S/C25H36O3/c1-6-7-8-9-12-24(2,3)18-14-21(27)23-19-13-17(16-26)10-11-20(19)25(4,5)28-22(23)15-18/h10,14-16,19-20,27H,6-9,11-13H2,1-5H3/t19-,20-/m1/s1
Affinity DataKi:  2.20nMAssay Description:Binding affinity against human cannabinoid receptor by using radioligand ([3H]-CP-55,940) assay.More data for this Ligand-Target Pair
TargetProstaglandin F2-alpha receptor(Homo sapiens (Human))
Merck Frosst Centre for Therapeutic Research

Curated by PDSP Ki Database
LigandPNGBDBM85173(CAS_40666-16-8 | FLUPROSTENOL | NSC_5311100)
Show SMILES OC(COc1cccc(c1)C(F)(F)F)C=CC1C(O)CC(O)C1CC=CCCCC(O)=O
Show InChI InChI=1S/C23H29F3O6/c24-23(25,26)15-6-5-7-17(12-15)32-14-16(27)10-11-19-18(20(28)13-21(19)29)8-3-1-2-4-9-22(30)31/h1,3,5-7,10-12,16,18-21,27-29H,2,4,8-9,13-14H2,(H,30,31)
Affinity DataKi:  2.30nMMore data for this Ligand-Target Pair
TargetThromboxane A2 receptor(Homo sapiens (Human))
Merck Frosst Canada & Co.

Curated by ChEMBL
LigandPNGBDBM50184228(2-(9-(4-chlorobenzyl)-2,3,4,9-tetrahydro-1H-carbaz...)
Show SMILES OC(=O)CC1CCCc2c1n(Cc1ccc(Cl)cc1)c1ccccc21
Show InChI InChI=1S/C21H20ClNO2/c22-16-10-8-14(9-11-16)13-23-19-7-2-1-5-17(19)18-6-3-4-15(21(18)23)12-20(24)25/h1-2,5,7-11,15H,3-4,6,12-13H2,(H,24,25)
Affinity DataKi:  2.40nMAssay Description:Binding affinity to TP receptorMore data for this Ligand-Target Pair
TargetProstaglandin E2 receptor EP3 subtype(Homo sapiens (Human))
Merck Frosst Centre for Therapeutic Research

Curated by PDSP Ki Database
LigandPNGBDBM50193937(3-(2-((E)-3-(4-methoxyphenyl)prop-1-enyl)phenyl)-N...)
Show SMILES COc1ccc(C\C=C\c2ccccc2\C=C\C(=O)NS(=O)(=O)c2cccs2)cc1
Show InChI InChI=1S/C23H21NO4S2/c1-28-21-14-11-18(12-15-21)6-4-9-19-7-2-3-8-20(19)13-16-22(25)24-30(26,27)23-10-5-17-29-23/h2-5,7-17H,6H2,1H3,(H,24,25)/b9-4+,16-13+
Affinity DataKi:  2.40nMAssay Description:Binding affinity to EP3 receptorMore data for this Ligand-Target Pair
TargetProstaglandin E2 receptor EP3 subtype(Homo sapiens (Human))
Merck Frosst Centre for Therapeutic Research

Curated by PDSP Ki Database
LigandPNGBDBM50193920(3-(2-((6-(benzyloxy)naphthalen-2-yl)methyl)phenyl)...)
Show SMILES O=C(NS(=O)(=O)c1cccs1)\C=C\c1ccccc1Cc1ccc2cc(OCc3ccccc3)ccc2c1
Show InChI InChI=1S/C31H25NO4S2/c33-30(32-38(34,35)31-11-6-18-37-31)17-15-25-9-4-5-10-26(25)19-24-12-13-28-21-29(16-14-27(28)20-24)36-22-23-7-2-1-3-8-23/h1-18,20-21H,19,22H2,(H,32,33)/b17-15+
Affinity DataKi:  2.40nMAssay Description:Binding affinity to EP3 receptor in presence of HSAMore data for this Ligand-Target Pair
TargetProstaglandin E2 receptor EP3 subtype(Homo sapiens (Human))
Merck Frosst Centre for Therapeutic Research

Curated by PDSP Ki Database
LigandPNGBDBM50193923(3-(2-(4-methoxycinnamyl)phenyl)-N-(thiophen-2-ylsu...)
Show SMILES COc1ccc(\C=C\Cc2ccccc2\C=C\C(=O)NS(=O)(=O)c2cccs2)cc1
Show InChI InChI=1S/C23H21NO4S2/c1-28-21-14-11-18(12-15-21)6-4-9-19-7-2-3-8-20(19)13-16-22(25)24-30(26,27)23-10-5-17-29-23/h2-8,10-17H,9H2,1H3,(H,24,25)/b6-4+,16-13+
Affinity DataKi:  2.40nMAssay Description:Binding affinity to EP3 receptorMore data for this Ligand-Target Pair
TargetProstaglandin D2 receptor(Homo sapiens (Human))
Merck Frosst Canada & Co.

Curated by ChEMBL
LigandPNGBDBM50184212((R)-2-(4-(4-chlorobenzyl)-5-acetyl-7-(methylsulfon...)
Show SMILES CC(=O)c1cc(cc2c3CC[C@H](CC(O)=O)c3n(Cc3ccc(Cl)cc3)c12)S(C)(=O)=O
Show InChI InChI=1S/C23H22ClNO5S/c1-13(26)19-10-17(31(2,29)30)11-20-18-8-5-15(9-21(27)28)22(18)25(23(19)20)12-14-3-6-16(24)7-4-14/h3-4,6-7,10-11,15H,5,8-9,12H2,1-2H3,(H,27,28)/t15-/m1/s1
Affinity DataKi:  2.60nMAssay Description:Binding affinity to DP receptorMore data for this Ligand-Target Pair
TargetProstaglandin D2 receptor(Homo sapiens (Human))
Merck Frosst Canada & Co.

Curated by ChEMBL
LigandPNGBDBM50184244(2-(9-(4-chlorobenzyl)-8-bromo-2,3,4,9-tetrahydro-1...)
Show SMILES OC(=O)CC1CCCc2c1n(Cc1ccc(Cl)cc1)c1c(Br)cccc21
Show InChI InChI=1S/C21H19BrClNO2/c22-18-6-2-5-17-16-4-1-3-14(11-19(25)26)20(16)24(21(17)18)12-13-7-9-15(23)10-8-13/h2,5-10,14H,1,3-4,11-12H2,(H,25,26)
Affinity DataKi:  2.60nMAssay Description:Binding affinity to DP receptorMore data for this Ligand-Target Pair
TargetThromboxane A2 receptor(Homo sapiens (Human))
Merck Frosst Canada & Co.

Curated by ChEMBL
LigandPNGBDBM50184241(2-(9-(4-chlorobenzyl)-8-(methylthio)-2,3,4,9-tetra...)
Show SMILES CSc1cccc2c3CCCC(CC(O)=O)c3n(Cc3ccc(Cl)cc3)c12
Show InChI InChI=1S/C22H22ClNO2S/c1-27-19-7-3-6-18-17-5-2-4-15(12-20(25)26)21(17)24(22(18)19)13-14-8-10-16(23)11-9-14/h3,6-11,15H,2,4-5,12-13H2,1H3,(H,25,26)
Affinity DataKi:  2.60nMAssay Description:Binding affinity to TP receptorMore data for this Ligand-Target Pair
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