Compile Data Set for Download or QSAR

Found 5565 hits with Last Name = 'hart' and Initial = 'a'   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kJ/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Melatonin receptor type 1B (Homo sapiens (Human))	BDBM50139844 (CHEMBL3763503) Show SMILES COc1ccc2oc(c(CCNC(C)=O)c2n1)-c1ccc(F)cc1 Show InChI InChI=1S/C18H17FN2O3/c1-11(22)20-10-9-14-17-15(7-8-16(21-17)23-2)24-18(14)12-3-5-13(19)6-4-12/h3-8H,9-10H2,1-2H3,(H,20,22)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ d'Orl£ans Curated by ChEMBL					Assay Description Displacement of [125I]2-Iodomelatonin from human MT2 receptor expressed in HEK293 cells after 120 mins by radioligand competition assay				Eur J Med Chem 109: 268-75 (2016) Article DOI: 10.1016/j.ejmech.2016.01.008 BindingDB Entry DOI: 10.7270/Q2NC6318
					More data for this Ligand-Target Pair
Melatonin receptor type 1A (Homo sapiens (Human))	BDBM50139843 (CHEMBL3765540) Show SMILES COc1ccc2oc(c(CCNC(C)=O)c2n1)-c1ccccc1 Show InChI InChI=1S/C18H18N2O3/c1-12(21)19-11-10-14-17-15(8-9-16(20-17)22-2)23-18(14)13-6-4-3-5-7-13/h3-9H,10-11H2,1-2H3,(H,19,21)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0400	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ d'Orl£ans Curated by ChEMBL					Assay Description Displacement of [125I]2-Iodomelatonin from human MT1 receptor expressed in HEK293 cells after 120 mins by radioligand competition assay				Eur J Med Chem 109: 268-75 (2016) Article DOI: 10.1016/j.ejmech.2016.01.008 BindingDB Entry DOI: 10.7270/Q2NC6318
					More data for this Ligand-Target Pair
Melatonin receptor type 1B (Homo sapiens (Human))	BDBM50139842 (CHEMBL3765401) Show SMILES COc1ccc2oc(I)c(CCNC(C)=O)c2n1 Show InChI InChI=1S/C12H13IN2O3/c1-7(16)14-6-5-8-11-9(18-12(8)13)3-4-10(15-11)17-2/h3-4H,5-6H2,1-2H3,(H,14,16)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0800	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ d'Orl£ans Curated by ChEMBL					Assay Description Displacement of [125I]2-Iodomelatonin from human MT2 receptor expressed in HEK293 cells after 120 mins by radioligand competition assay				Eur J Med Chem 109: 268-75 (2016) Article DOI: 10.1016/j.ejmech.2016.01.008 BindingDB Entry DOI: 10.7270/Q2NC6318
					More data for this Ligand-Target Pair
Melatonin receptor type 1B (Homo sapiens (Human))	BDBM50139847 (CHEMBL3764765) Show SMILES COc1ccc2oc(c(CCNC(C)=O)c2n1)-c1ccc2ccccc2c1 Show InChI InChI=1S/C22H20N2O3/c1-14(25)23-12-11-18-21-19(9-10-20(24-21)26-2)27-22(18)17-8-7-15-5-3-4-6-16(15)13-17/h3-10,13H,11-12H2,1-2H3,(H,23,25)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0900	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ d'Orl£ans Curated by ChEMBL					Assay Description Displacement of [125I]2-Iodomelatonin from human MT2 receptor expressed in HEK293 cells after 120 mins by radioligand competition assay				Eur J Med Chem 109: 268-75 (2016) Article DOI: 10.1016/j.ejmech.2016.01.008 BindingDB Entry DOI: 10.7270/Q2NC6318
					More data for this Ligand-Target Pair
Melatonin receptor type 1B (Homo sapiens (Human))	BDBM50139843 (CHEMBL3765540) Show SMILES COc1ccc2oc(c(CCNC(C)=O)c2n1)-c1ccccc1 Show InChI InChI=1S/C18H18N2O3/c1-12(21)19-11-10-14-17-15(8-9-16(20-17)22-2)23-18(14)13-6-4-3-5-7-13/h3-9H,10-11H2,1-2H3,(H,19,21)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.140	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ d'Orl£ans Curated by ChEMBL					Assay Description Displacement of [125I]2-Iodomelatonin from human MT2 receptor expressed in HEK293 cells after 120 mins by radioligand competition assay				Eur J Med Chem 109: 268-75 (2016) Article DOI: 10.1016/j.ejmech.2016.01.008 BindingDB Entry DOI: 10.7270/Q2NC6318
					More data for this Ligand-Target Pair
Melatonin receptor type 1A (Homo sapiens (Human))	BDBM50037242 (CHEMBL323332 | N-(2-(5-methoxybenzofuran-3-yl)ethy...) Show SMILES COc1ccc2occ(CCNC(C)=O)c2c1 Show InChI InChI=1S/C13H15NO3/c1-9(15)14-6-5-10-8-17-13-4-3-11(16-2)7-12(10)13/h3-4,7-8H,5-6H2,1-2H3,(H,14,15)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.150	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ d'Orl£ans Curated by ChEMBL					Assay Description Displacement of [125I]2-Iodomelatonin from human MT1 receptor expressed in HEK293 cells after 120 mins by radioligand competition assay				Eur J Med Chem 109: 268-75 (2016) Article DOI: 10.1016/j.ejmech.2016.01.008 BindingDB Entry DOI: 10.7270/Q2NC6318
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Rattus norvegicus (rat))	BDBM50176019 ((R)-8-(4-(3-(5-fluoro-1H-indol-3-yl)propyl)piperaz...) Show SMILES C[C@H]1Oc2c(NC1=O)cccc2N1CCN(CCCc2c[nH]c3ccc(F)cc23)CC1 Show InChI InChI=1S/C24H27FN4O2/c1-16-24(30)27-21-5-2-6-22(23(21)31-16)29-12-10-28(11-13-29)9-3-4-17-15-26-20-8-7-18(25)14-19(17)20/h2,5-8,14-16,26H,3-4,9-13H2,1H3,(H,27,30)/t16-/m1/s1	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Solvay Pharma Curated by ChEMBL					Assay Description In vitro inhibitory constant against [3H]-paroxetine binding to rat frontal cortex membrane serotonin reuptake site				J Med Chem 48: 6855-69 (2005) Article DOI: 10.1021/jm050148z BindingDB Entry DOI: 10.7270/Q21C1WFP
					More data for this Ligand-Target Pair
Melatonin receptor type 1A (Homo sapiens (Human))	BDBM50139844 (CHEMBL3763503) Show SMILES COc1ccc2oc(c(CCNC(C)=O)c2n1)-c1ccc(F)cc1 Show InChI InChI=1S/C18H17FN2O3/c1-11(22)20-10-9-14-17-15(7-8-16(21-17)23-2)24-18(14)12-3-5-13(19)6-4-12/h3-8H,9-10H2,1-2H3,(H,20,22)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ d'Orl£ans Curated by ChEMBL					Assay Description Displacement of [125I]2-Iodomelatonin from human MT1 receptor expressed in HEK293 cells after 120 mins by radioligand competition assay				Eur J Med Chem 109: 268-75 (2016) Article DOI: 10.1016/j.ejmech.2016.01.008 BindingDB Entry DOI: 10.7270/Q2NC6318
					More data for this Ligand-Target Pair
Melatonin receptor type 1A (Homo sapiens (Human))	BDBM50139842 (CHEMBL3765401) Show SMILES COc1ccc2oc(I)c(CCNC(C)=O)c2n1 Show InChI InChI=1S/C12H13IN2O3/c1-7(16)14-6-5-8-11-9(18-12(8)13)3-4-10(15-11)17-2/h3-4H,5-6H2,1-2H3,(H,14,16)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ d'Orl£ans Curated by ChEMBL					Assay Description Displacement of [125I]2-Iodomelatonin from human MT1 receptor expressed in HEK293 cells after 120 mins by radioligand competition assay				Eur J Med Chem 109: 268-75 (2016) Article DOI: 10.1016/j.ejmech.2016.01.008 BindingDB Entry DOI: 10.7270/Q2NC6318
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7 (Rattus norvegicus (Rat))	BDBM50513620 (CHEMBL4563574) Show SMILES OCc1ccc(s1)-c1cccc(c1)-c1cn(nn1)[C@H]1CN2CCC1CC2 |r,wU:18.20,(19.15,-17.53,;17.9,-16.63,;16.5,-17.26,;15.16,-16.5,;14.02,-17.53,;14.65,-18.93,;16.18,-18.77,;13.89,-20.27,;14.67,-21.61,;13.9,-22.95,;12.36,-22.95,;11.59,-21.61,;12.35,-20.28,;10.05,-21.61,;8.99,-22.79,;7.53,-22.14,;7.7,-20.56,;9.26,-20.23,;6.14,-22.94,;6.14,-24.53,;4.77,-25.32,;3.4,-24.53,;3.4,-22.94,;4.77,-22.14,;5.16,-23.51,;4.29,-23.98,)| Show InChI InChI=1S/C20H22N4OS/c25-13-17-4-5-20(26-17)16-3-1-2-15(10-16)18-11-24(22-21-18)19-12-23-8-6-14(19)7-9-23/h1-5,10-11,14,19,25H,6-9,12-13H2/t19-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ d'Orl£ans Curated by ChEMBL					Assay Description Displacement of [125I]-alpha-bungarotoxin from alpha7 nAChR in Wistar rat brain membrane incubated for 3 hrs by gamma counting analysis				Eur J Med Chem 179: 449-469 (2019) Article DOI: 10.1016/j.ejmech.2019.06.049 BindingDB Entry DOI: 10.7270/Q2R49V3X
					More data for this Ligand-Target Pair
Melatonin receptor type 1A (Homo sapiens (Human))	BDBM50340329 (4-azamelatonin | CHEMBL1760944) Show SMILES COc1ccc2[nH]cc(CCNC(C)=O)c2n1 Show InChI InChI=1S/C12H15N3O2/c1-8(16)13-6-5-9-7-14-10-3-4-11(17-2)15-12(9)10/h3-4,7,14H,5-6H2,1-2H3,(H,13,16)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	0.240	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ d'Orl£ans Curated by ChEMBL					Assay Description Displacement of [125I]2-Iodomelatonin from human MT1 receptor expressed in HEK293 cells after 120 mins by radioligand competition assay				Eur J Med Chem 109: 268-75 (2016) Article DOI: 10.1016/j.ejmech.2016.01.008 BindingDB Entry DOI: 10.7270/Q2NC6318
					More data for this Ligand-Target Pair
Melatonin receptor type 1A (Homo sapiens (Human))	BDBM9019 (CHEMBL45 | Melatonin | N-[2-(5-methoxy-1H-indol-3-...) Show SMILES COc1ccc2[nH]cc(CCNC(C)=O)c2c1 Show InChI InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank Article PubMed	0.25	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ d'Orl£ans Curated by ChEMBL					Assay Description Displacement of [125I]2-Iodomelatonin from human MT1 receptor expressed in HEK293 cells after 120 mins by radioligand competition assay				Eur J Med Chem 109: 268-75 (2016) Article DOI: 10.1016/j.ejmech.2016.01.008 BindingDB Entry DOI: 10.7270/Q2NC6318
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Rattus norvegicus (rat))	BDBM50176024 (3-{3-[4-(2,3-Dihydro-benzo[1,4]dioxin-5-yl)-pipera...) Show SMILES Fc1ccc2[nH]cc(CCCN3CCN(CC3)c3cccc4OCCOc34)c2c1 Show InChI InChI=1S/C23H26FN3O2/c24-18-6-7-20-19(15-18)17(16-25-20)3-2-8-26-9-11-27(12-10-26)21-4-1-5-22-23(21)29-14-13-28-22/h1,4-7,15-16,25H,2-3,8-14H2	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Solvay Pharma Curated by ChEMBL					Assay Description In vitro inhibitory constant against [3H]-paroxetine binding to rat frontal cortex membrane serotonin reuptake site				J Med Chem 48: 6855-69 (2005) Article DOI: 10.1021/jm050148z BindingDB Entry DOI: 10.7270/Q21C1WFP
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7 (Rattus norvegicus (Rat))	BDBM50513605 (CHEMBL4563839) Show SMILES CN1CCN(Cc2ccc(cc2)-c2ccc(s2)-c2cn(nn2)[C@H]2CN3CCC2CC3)CC1 |r,wU:22.24,(65.26,-20.37,;63.86,-19.74,;62.61,-20.64,;61.21,-20.01,;61.05,-18.49,;59.64,-17.86,;58.4,-18.77,;58.56,-20.3,;57.32,-21.21,;55.91,-20.57,;55.75,-19.05,;56.98,-18.15,;54.67,-21.48,;54.67,-23.01,;53.21,-23.49,;52.3,-22.25,;53.21,-21.01,;50.77,-22.25,;49.7,-23.43,;48.25,-22.78,;48.42,-21.2,;49.98,-20.88,;46.87,-23.58,;46.87,-25.16,;45.5,-25.95,;44.13,-25.16,;44.13,-23.58,;45.5,-22.77,;45.89,-24.14,;45.02,-24.61,;62.29,-17.57,;63.7,-18.2,)| Show InChI InChI=1S/C25H32N6S/c1-28-12-14-30(15-13-28)16-19-2-4-21(5-3-19)24-6-7-25(32-24)22-17-31(27-26-22)23-18-29-10-8-20(23)9-11-29/h2-7,17,20,23H,8-16,18H2,1H3/t23-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ d'Orl£ans Curated by ChEMBL					Assay Description Displacement of [125I]-alpha-bungarotoxin from alpha7 nAChR in Wistar rat brain membrane incubated for 3 hrs by gamma counting analysis				Eur J Med Chem 179: 449-469 (2019) Article DOI: 10.1016/j.ejmech.2019.06.049 BindingDB Entry DOI: 10.7270/Q2R49V3X
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7 (Rattus norvegicus (Rat))	BDBM50513594 (CHEMBL4556722) Show SMILES NCc1ccc(cc1)-c1ccc(s1)-c1cn(nn1)[C@H]1CN2CCC1CC2 |r,wU:18.20,(65.48,-48.42,;64.08,-47.8,;62.84,-48.7,;63,-50.24,;61.76,-51.14,;60.36,-50.5,;60.19,-48.98,;61.43,-48.08,;59.11,-51.41,;59.11,-52.95,;57.65,-53.42,;56.74,-52.18,;57.65,-50.94,;55.2,-52.18,;54.14,-53.37,;52.69,-52.72,;52.86,-51.14,;54.42,-50.82,;51.31,-53.51,;51.31,-55.1,;49.94,-55.89,;48.57,-55.1,;48.57,-53.51,;49.94,-52.71,;50.33,-54.08,;49.46,-54.55,)| Show InChI InChI=1S/C20H23N5S/c21-11-14-1-3-16(4-2-14)19-5-6-20(26-19)17-12-25(23-22-17)18-13-24-9-7-15(18)8-10-24/h1-6,12,15,18H,7-11,13,21H2/t18-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ d'Orl£ans Curated by ChEMBL					Assay Description Displacement of [125I]-alpha-bungarotoxin from alpha7 nAChR in Wistar rat brain membrane incubated for 3 hrs by gamma counting analysis				Eur J Med Chem 179: 449-469 (2019) Article DOI: 10.1016/j.ejmech.2019.06.049 BindingDB Entry DOI: 10.7270/Q2R49V3X
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7 (Rattus norvegicus (Rat))	BDBM50513583 (CHEMBL4533685) Show SMILES C(N1CCCCC1)c1ccc(cc1)-c1ccc(s1)-c1cn(nn1)[C@H]1CN2CCC1CC2 |r,wU:23.26,(16.45,-18.43,;17.86,-19.05,;18.02,-20.58,;19.42,-21.2,;20.67,-20.3,;20.51,-18.77,;19.1,-18.14,;15.21,-19.34,;15.37,-20.87,;14.12,-21.78,;12.72,-21.14,;12.55,-19.62,;13.79,-18.71,;11.47,-22.05,;11.47,-23.58,;10.02,-24.05,;9.11,-22.82,;10.02,-21.57,;7.57,-22.82,;6.51,-24,;5.06,-23.35,;5.23,-21.77,;6.78,-21.45,;3.68,-24.14,;3.68,-25.73,;2.31,-26.51,;.94,-25.73,;.94,-24.14,;2.31,-23.34,;2.7,-24.71,;1.83,-25.18,)| Show InChI InChI=1S/C25H31N5S/c1-2-12-28(13-3-1)16-19-4-6-21(7-5-19)24-8-9-25(31-24)22-17-30(27-26-22)23-18-29-14-10-20(23)11-15-29/h4-9,17,20,23H,1-3,10-16,18H2/t23-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ d'Orl£ans Curated by ChEMBL					Assay Description Displacement of [125I]-alpha-bungarotoxin from alpha7 nAChR in Wistar rat brain membrane incubated for 3 hrs by gamma counting analysis				Eur J Med Chem 179: 449-469 (2019) Article DOI: 10.1016/j.ejmech.2019.06.049 BindingDB Entry DOI: 10.7270/Q2R49V3X
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7 (Rattus norvegicus (Rat))	BDBM50513617 (CHEMBL4459802) Show SMILES OC1CCN(Cc2ccc(cc2)-c2ccc(s2)-c2cn(nn2)[C@H]2CN3CCC2CC3)CC1 |r,wU:22.24,(89,-20.4,;87.6,-19.77,;86.35,-20.67,;84.95,-20.05,;84.79,-18.52,;83.38,-17.9,;82.14,-18.81,;82.3,-20.34,;81.06,-21.24,;79.65,-20.61,;79.49,-19.09,;80.72,-18.18,;78.41,-21.52,;78.41,-23.05,;76.95,-23.52,;76.04,-22.29,;76.95,-21.04,;74.51,-22.29,;73.44,-23.47,;71.99,-22.82,;72.16,-21.24,;73.72,-20.91,;70.61,-23.61,;70.61,-25.2,;69.24,-25.98,;67.88,-25.2,;67.88,-23.61,;69.24,-22.81,;69.63,-24.18,;68.76,-24.64,;86.03,-17.61,;87.44,-18.24,)| Show InChI InChI=1S/C25H31N5OS/c31-21-9-13-28(14-10-21)15-18-1-3-20(4-2-18)24-5-6-25(32-24)22-16-30(27-26-22)23-17-29-11-7-19(23)8-12-29/h1-6,16,19,21,23,31H,7-15,17H2/t23-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ d'Orl£ans Curated by ChEMBL					Assay Description Displacement of [125I]-alpha-bungarotoxin from alpha7 nAChR in Wistar rat brain membrane incubated for 3 hrs by gamma counting analysis				Eur J Med Chem 179: 449-469 (2019) Article DOI: 10.1016/j.ejmech.2019.06.049 BindingDB Entry DOI: 10.7270/Q2R49V3X
					More data for this Ligand-Target Pair
Melatonin receptor type 1B (Homo sapiens (Human))	BDBM9019 (CHEMBL45 | Melatonin | N-[2-(5-methoxy-1H-indol-3-...) Show SMILES COc1ccc2[nH]cc(CCNC(C)=O)c2c1 Show InChI InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank Article PubMed	0.340	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ d'Orl£ans Curated by ChEMBL					Assay Description Displacement of [125I]2-Iodomelatonin from human MT2 receptor expressed in HEK293 cells after 120 mins by radioligand competition assay				Eur J Med Chem 109: 268-75 (2016) Article DOI: 10.1016/j.ejmech.2016.01.008 BindingDB Entry DOI: 10.7270/Q2NC6318
					More data for this Ligand-Target Pair
Melatonin receptor type 1B (Homo sapiens (Human))	BDBM50037242 (CHEMBL323332 | N-(2-(5-methoxybenzofuran-3-yl)ethy...) Show SMILES COc1ccc2occ(CCNC(C)=O)c2c1 Show InChI InChI=1S/C13H15NO3/c1-9(15)14-6-5-10-8-17-13-4-3-11(16-2)7-12(10)13/h3-4,7-8H,5-6H2,1-2H3,(H,14,15)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.340	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ d'Orl£ans Curated by ChEMBL					Assay Description Displacement of [125I]2-Iodomelatonin from human MT2 receptor expressed in HEK293 cells after 120 mins by radioligand competition assay				Eur J Med Chem 109: 268-75 (2016) Article DOI: 10.1016/j.ejmech.2016.01.008 BindingDB Entry DOI: 10.7270/Q2NC6318
					More data for this Ligand-Target Pair
Melatonin receptor type 1B (Homo sapiens (Human))	BDBM50340329 (4-azamelatonin | CHEMBL1760944) Show SMILES COc1ccc2[nH]cc(CCNC(C)=O)c2n1 Show InChI InChI=1S/C12H15N3O2/c1-8(16)13-6-5-9-7-14-10-3-4-11(17-2)15-12(9)10/h3-4,7,14H,5-6H2,1-2H3,(H,13,16)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	0.360	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ d'Orl£ans Curated by ChEMBL					Assay Description Displacement of [125I]2-Iodomelatonin from human MT2 receptor expressed in HEK293 cells after 120 mins by radioligand competition assay				Eur J Med Chem 109: 268-75 (2016) Article DOI: 10.1016/j.ejmech.2016.01.008 BindingDB Entry DOI: 10.7270/Q2NC6318
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Rattus norvegicus (rat))	BDBM50176049 (3-{3-[4-(2,3-Dihydro-benzo[1,4]dioxin-5-yl)-pipera...) Show SMILES Cc1ccc2[nH]cc(CCCN3CCN(CC3)c3cccc4OCCOc34)c2c1 Show InChI InChI=1S/C24H29N3O2/c1-18-7-8-21-20(16-18)19(17-25-21)4-3-9-26-10-12-27(13-11-26)22-5-2-6-23-24(22)29-15-14-28-23/h2,5-8,16-17,25H,3-4,9-15H2,1H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.400	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Solvay Pharma Curated by ChEMBL					Assay Description In vitro inhibitory constant against [3H]-paroxetine binding to rat frontal cortex membrane serotonin reuptake site				J Med Chem 48: 6855-69 (2005) Article DOI: 10.1021/jm050148z BindingDB Entry DOI: 10.7270/Q21C1WFP
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Rattus norvegicus (rat))	BDBM50176035 (8-{4-[3-(1H-Indol-3-yl)-propyl]-piperazin-1-yl}-2-...) Show SMILES CC1Oc2c(NC1=O)cccc2N1CCN(CCCc2c[nH]c3ccccc23)CC1 Show InChI InChI=1S/C24H28N4O2/c1-17-24(29)26-21-9-4-10-22(23(21)30-17)28-14-12-27(13-15-28)11-5-6-18-16-25-20-8-3-2-7-19(18)20/h2-4,7-10,16-17,25H,5-6,11-15H2,1H3,(H,26,29)	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.400	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Solvay Pharma Curated by ChEMBL					Assay Description In vitro inhibitory constant against [3H]-paroxetine binding to rat frontal cortex membrane serotonin reuptake site				J Med Chem 48: 6855-69 (2005) Article DOI: 10.1021/jm050148z BindingDB Entry DOI: 10.7270/Q21C1WFP
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Rattus norvegicus (rat))	BDBM50176021 (3-{3-[4-(2,3-Dihydro-benzo[1,4]dioxin-5-yl)-pipera...) Show SMILES C(CN1CCN(CC1)c1cccc2OCCOc12)Cc1c[nH]c2ccccc12 Show InChI InChI=1S/C23H27N3O2/c1-2-7-20-19(6-1)18(17-24-20)5-4-10-25-11-13-26(14-12-25)21-8-3-9-22-23(21)28-16-15-27-22/h1-3,6-9,17,24H,4-5,10-16H2	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.400	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Solvay Pharma Curated by ChEMBL					Assay Description In vitro inhibitory constant against [3H]-paroxetine binding to rat frontal cortex membrane serotonin reuptake site				J Med Chem 48: 6855-69 (2005) Article DOI: 10.1021/jm050148z BindingDB Entry DOI: 10.7270/Q21C1WFP
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Rattus norvegicus (rat))	BDBM50176044 (3-{3-[4-(2,3-Dihydro-benzo[1,4]dioxin-5-yl)-pipera...) Show SMILES Fc1cccc2[nH]cc(CCCN3CCN(CC3)c3cccc4OCCOc34)c12 Show InChI InChI=1S/C23H26FN3O2/c24-18-5-1-6-19-22(18)17(16-25-19)4-3-9-26-10-12-27(13-11-26)20-7-2-8-21-23(20)29-15-14-28-21/h1-2,5-8,16,25H,3-4,9-15H2	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.400	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Solvay Pharma Curated by ChEMBL					Assay Description In vitro inhibitory constant against [3H]-paroxetine binding to rat frontal cortex membrane serotonin reuptake site				J Med Chem 48: 6855-69 (2005) Article DOI: 10.1021/jm050148z BindingDB Entry DOI: 10.7270/Q21C1WFP
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Rattus norvegicus (rat))	BDBM50176020 ((R)-8-{4-[3-(1H-Indol-3-yl)-propyl]-piperazin-1-yl...) Show SMILES C[C@H]1Oc2c(NC1=O)cccc2N1CCN(CCCc2c[nH]c3ccccc23)CC1 Show InChI InChI=1S/C24H28N4O2/c1-17-24(29)26-21-9-4-10-22(23(21)30-17)28-14-12-27(13-15-28)11-5-6-18-16-25-20-8-3-2-7-19(18)20/h2-4,7-10,16-17,25H,5-6,11-15H2,1H3,(H,26,29)/t17-/m1/s1	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Solvay Pharma Curated by ChEMBL					Assay Description In vitro inhibitory constant against [3H]-paroxetine binding to rat frontal cortex membrane serotonin reuptake site				J Med Chem 48: 6855-69 (2005) Article DOI: 10.1021/jm050148z BindingDB Entry DOI: 10.7270/Q21C1WFP
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Rattus norvegicus (rat))	BDBM50176042 (5-Chloro-3-{3-[4-(2,3-dihydro-benzo[1,4]dioxin-5-y...) Show SMILES Clc1ccc2[nH]cc(CCCN3CCN(CC3)c3cccc4OCCOc34)c2c1 Show InChI InChI=1S/C23H26ClN3O2/c24-18-6-7-20-19(15-18)17(16-25-20)3-2-8-26-9-11-27(12-10-26)21-4-1-5-22-23(21)29-14-13-28-22/h1,4-7,15-16,25H,2-3,8-14H2	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Solvay Pharma Curated by ChEMBL					Assay Description In vitro inhibitory constant against [3H]-paroxetine binding to rat frontal cortex membrane serotonin reuptake site				J Med Chem 48: 6855-69 (2005) Article DOI: 10.1021/jm050148z BindingDB Entry DOI: 10.7270/Q21C1WFP
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7 (Rattus norvegicus (Rat))	BDBM50513613 (CHEMBL4567300) Show SMILES OCc1ccc(cc1)-c1ccc(s1)-c1cn(nn1)[C@H]1CN2CCC1CC2 |r,wU:18.20,(44.07,-47.71,;42.67,-47.09,;41.43,-48,;41.59,-49.53,;40.35,-50.44,;38.94,-49.8,;38.78,-48.28,;40.01,-47.37,;37.7,-50.71,;37.7,-52.24,;36.24,-52.72,;35.32,-51.48,;36.24,-50.24,;33.79,-51.48,;32.73,-52.66,;31.27,-52.01,;31.45,-50.43,;33,-50.11,;29.89,-52.8,;29.89,-54.39,;28.52,-55.18,;27.15,-54.39,;27.15,-52.8,;28.52,-52.01,;28.91,-53.38,;28.04,-53.84,)| Show InChI InChI=1S/C20H22N4OS/c25-13-14-1-3-16(4-2-14)19-5-6-20(26-19)17-11-24(22-21-17)18-12-23-9-7-15(18)8-10-23/h1-6,11,15,18,25H,7-10,12-13H2/t18-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.600	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ d'Orl£ans Curated by ChEMBL					Assay Description Displacement of [125I]-alpha-bungarotoxin from alpha7 nAChR in Wistar rat brain membrane incubated for 3 hrs by gamma counting analysis				Eur J Med Chem 179: 449-469 (2019) Article DOI: 10.1016/j.ejmech.2019.06.049 BindingDB Entry DOI: 10.7270/Q2R49V3X
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Rattus norvegicus (rat))	BDBM50176045 (3-{3-[4-(2,3-Dihydro-benzo[1,4]dioxin-5-yl)-pipera...) Show SMILES Fc1cccc2c(CCCN3CCN(CC3)c3cccc4OCCOc34)c[nH]c12 Show InChI InChI=1S/C23H26FN3O2/c24-19-6-1-5-18-17(16-25-22(18)19)4-3-9-26-10-12-27(13-11-26)20-7-2-8-21-23(20)29-15-14-28-21/h1-2,5-8,16,25H,3-4,9-15H2	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.600	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Solvay Pharma Curated by ChEMBL					Assay Description In vitro inhibitory constant against [3H]-paroxetine binding to rat frontal cortex membrane serotonin reuptake site				J Med Chem 48: 6855-69 (2005) Article DOI: 10.1021/jm050148z BindingDB Entry DOI: 10.7270/Q21C1WFP
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Rattus norvegicus (rat))	BDBM50176034 (8-{4-[3-(1H-Indol-3-yl)-propyl]-piperazin-1-yl}-4H...) Show SMILES O=C1COc2c(N1)cccc2N1CCN(CCCc2c[nH]c3ccccc23)CC1 Show InChI InChI=1S/C23H26N4O2/c28-22-16-29-23-20(25-22)8-3-9-21(23)27-13-11-26(12-14-27)10-4-5-17-15-24-19-7-2-1-6-18(17)19/h1-3,6-9,15,24H,4-5,10-14,16H2,(H,25,28)	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.600	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Solvay Pharma Curated by ChEMBL					Assay Description In vitro inhibitory constant against [3H]-paroxetine binding to rat frontal cortex membrane serotonin reuptake site				J Med Chem 48: 6855-69 (2005) Article DOI: 10.1021/jm050148z BindingDB Entry DOI: 10.7270/Q21C1WFP
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Rattus norvegicus (rat))	BDBM50176041 ((S)-8-{4-[3-(5-Fluoro-1H-indol-3-yl)-propyl]-piper...) Show SMILES C[C@@H]1Oc2c(NC1=O)cccc2N1CCN(CCCc2c[nH]c3ccc(F)cc23)CC1 Show InChI InChI=1S/C24H27FN4O2/c1-16-24(30)27-21-5-2-6-22(23(21)31-16)29-12-10-28(11-13-29)9-3-4-17-15-26-20-8-7-18(25)14-19(17)20/h2,5-8,14-16,26H,3-4,9-13H2,1H3,(H,27,30)/t16-/m0/s1	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.700	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Solvay Pharma Curated by ChEMBL					Assay Description In vitro inhibitory constant against [3H]-paroxetine binding to rat frontal cortex membrane serotonin reuptake site				J Med Chem 48: 6855-69 (2005) Article DOI: 10.1021/jm050148z BindingDB Entry DOI: 10.7270/Q21C1WFP
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7 (Rattus norvegicus (Rat))	BDBM50513577 (CHEMBL4445961) Show SMILES OCc1cccc(c1)-c1ccc(s1)-c1cn(nn1)[C@H]1CN2CCC1CC2 |r,wU:18.20,(20.33,-48.44,;19.09,-49.34,;17.69,-48.72,;17.53,-47.19,;16.11,-46.56,;14.88,-47.47,;15.05,-48.99,;16.45,-49.63,;13.8,-49.9,;13.8,-51.44,;12.34,-51.91,;11.42,-50.67,;12.34,-49.43,;9.89,-50.67,;8.83,-51.85,;7.38,-51.2,;7.55,-49.62,;9.1,-49.3,;5.99,-51.99,;5.99,-53.58,;4.62,-54.37,;3.25,-53.58,;3.25,-51.99,;4.62,-51.2,;5.01,-52.57,;4.14,-53.03,)| Show InChI InChI=1S/C20H22N4OS/c25-13-14-2-1-3-16(10-14)19-4-5-20(26-19)17-11-24(22-21-17)18-12-23-8-6-15(18)7-9-23/h1-5,10-11,15,18,25H,6-9,12-13H2/t18-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.700	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ d'Orl£ans Curated by ChEMBL					Assay Description Displacement of [125I]-alpha-bungarotoxin from alpha7 nAChR in Wistar rat brain membrane incubated for 3 hrs by gamma counting analysis				Eur J Med Chem 179: 449-469 (2019) Article DOI: 10.1016/j.ejmech.2019.06.049 BindingDB Entry DOI: 10.7270/Q2R49V3X
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7 (Rattus norvegicus (Rat))	BDBM50513611 (CHEMBL4452867) Show SMILES OCc1ccc(s1)-c1ccc(s1)-c1cn(nn1)[C@H]1CN2CCC1CC2 |r,wU:17.19,(64.09,-16.74,;62.59,-17.06,;62.11,-18.52,;63.02,-19.77,;62.12,-21.01,;60.65,-20.54,;60.65,-19,;59.41,-21.45,;59.41,-22.99,;57.95,-23.46,;57.03,-22.22,;57.95,-20.97,;55.49,-22.22,;54.43,-23.41,;52.97,-22.75,;53.14,-21.17,;54.7,-20.85,;51.59,-23.55,;51.59,-25.14,;50.21,-25.93,;48.84,-25.14,;48.84,-23.55,;50.21,-22.75,;50.6,-24.12,;49.73,-24.59,)| Show InChI InChI=1S/C18H20N4OS2/c23-11-13-1-2-17(24-13)18-4-3-16(25-18)14-9-22(20-19-14)15-10-21-7-5-12(15)6-8-21/h1-4,9,12,15,23H,5-8,10-11H2/t15-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.800	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ d'Orl£ans Curated by ChEMBL					Assay Description Displacement of [125I]-alpha-bungarotoxin from alpha7 nAChR in Wistar rat brain membrane incubated for 3 hrs by gamma counting analysis				Eur J Med Chem 179: 449-469 (2019) Article DOI: 10.1016/j.ejmech.2019.06.049 BindingDB Entry DOI: 10.7270/Q2R49V3X
					More data for this Ligand-Target Pair
Cannabinoid receptor 2 (Homo sapiens (Human))	BDBM50172158 ((S)-N-(1-(4-(4-chloro-2-(2-fluorophenylsulfonyl)ph...) Show SMILES C[C@H](NS(C)(=O)=O)c1ccc(cc1)S(=O)(=O)c1ccc(Cl)cc1S(=O)(=O)c1ccccc1F Show InChI InChI=1S/C21H19ClFNO6S3/c1-14(24-31(2,25)26)15-7-10-17(11-8-15)32(27,28)20-12-9-16(22)13-21(20)33(29,30)19-6-4-3-5-18(19)23/h3-14,24H,1-2H3/t14-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.800	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Solvay Pharma Curated by ChEMBL					Assay Description Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO cells				Bioorg Med Chem Lett 20: 1084-9 (2010) Article DOI: 10.1016/j.bmcl.2009.12.032 BindingDB Entry DOI: 10.7270/Q22J6CTB
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7 (Rattus norvegicus (Rat))	BDBM50513606 (CHEMBL4547917) Show SMILES C(N1CCOCC1)c1ccc(cc1)-c1ccc(s1)-c1cn(nn1)[C@H]1CN2CCC1CC2 |r,wU:23.26,(37.66,-18.31,;39.07,-18.94,;39.22,-20.46,;40.62,-21.09,;41.87,-20.19,;41.71,-18.65,;40.3,-18.02,;36.42,-19.22,;36.58,-20.75,;35.33,-21.66,;33.93,-21.02,;33.76,-19.5,;35,-18.6,;32.68,-21.93,;32.68,-23.46,;31.22,-23.94,;30.32,-22.7,;31.22,-21.46,;28.78,-22.7,;27.72,-23.88,;26.27,-23.23,;26.44,-21.65,;27.99,-21.33,;24.89,-24.02,;24.89,-25.61,;23.52,-26.4,;22.15,-25.61,;22.15,-24.02,;23.52,-23.22,;23.91,-24.59,;23.04,-25.06,)| Show InChI InChI=1S/C24H29N5OS/c1-3-20(4-2-18(1)15-28-11-13-30-14-12-28)23-5-6-24(31-23)21-16-29(26-25-21)22-17-27-9-7-19(22)8-10-27/h1-6,16,19,22H,7-15,17H2/t22-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.900	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ d'Orl£ans Curated by ChEMBL					Assay Description Displacement of [125I]-alpha-bungarotoxin from alpha7 nAChR in Wistar rat brain membrane incubated for 3 hrs by gamma counting analysis				Eur J Med Chem 179: 449-469 (2019) Article DOI: 10.1016/j.ejmech.2019.06.049 BindingDB Entry DOI: 10.7270/Q2R49V3X
					More data for this Ligand-Target Pair
Dipeptidyl peptidase 4 (Homo sapiens (Human))	BDBM11644 ((2S)-1-[(2S)-2-amino-2-cyclopentylacetyl]pyrrolidi...) Show SMILES N[C@@H](C1CCCC1)C(=O)N1CCC[C@H]1C#N |r| Show InChI InChI=1S/C12H19N3O/c13-8-10-6-3-7-15(10)12(16)11(14)9-4-1-2-5-9/h9-11H,1-7,14H2/t10-,11-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	1	-50.9	n/a	n/a	n/a	n/a	n/a	7.5	22
Abbott Laboratories					Assay Description The DPP4 activity resulted in the formation of the fluorescent product amidomethylcoumarin (AMC), which was monitored by excitation at 355 nm and mea...				J Med Chem 49: 6416-20 (2006) Article DOI: 10.1021/jm060777o BindingDB Entry DOI: 10.7270/Q2M043M1
					More data for this Ligand-Target Pair
D(2) dopamine receptor (Homo sapiens (Human))	BDBM50176043 ((S)-8-{4-[3-(7-Fluoro-1H-indol-3-yl)-propyl]-piper...) Show SMILES C[C@@H]1Oc2c(NC1=O)cccc2N1CCN(CCCc2c[nH]c3c(F)cccc23)CC1 Show InChI InChI=1S/C24H27FN4O2/c1-16-24(30)27-20-8-3-9-21(23(20)31-16)29-13-11-28(12-14-29)10-4-5-17-15-26-22-18(17)6-2-7-19(22)25/h2-3,6-9,15-16,26H,4-5,10-14H2,1H3,(H,27,30)/t16-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Solvay Pharma Curated by ChEMBL					Assay Description In vitro inhibitory constant against [3H]-spiperone binding to human dopamine D2 receptor expressed in CHO cells				J Med Chem 48: 6855-69 (2005) Article DOI: 10.1021/jm050148z BindingDB Entry DOI: 10.7270/Q21C1WFP
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Rattus norvegicus (rat))	BDBM50176023 ((S)-8-{4-[3-(1H-Indol-3-yl)-propyl]-piperazin-1-yl...) Show SMILES C[C@@H]1Oc2c(NC1=O)cccc2N1CCN(CCCc2c[nH]c3ccccc23)CC1 Show InChI InChI=1S/C24H28N4O2/c1-17-24(29)26-21-9-4-10-22(23(21)30-17)28-14-12-27(13-15-28)11-5-6-18-16-25-20-8-3-2-7-19(18)20/h2-4,7-10,16-17,25H,5-6,11-15H2,1H3,(H,26,29)/t17-/m0/s1	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Solvay Pharma Curated by ChEMBL					Assay Description In vitro inhibitory constant against [3H]-paroxetine binding to rat frontal cortex membrane serotonin reuptake site				J Med Chem 48: 6855-69 (2005) Article DOI: 10.1021/jm050148z BindingDB Entry DOI: 10.7270/Q21C1WFP
					More data for this Ligand-Target Pair
D(2) dopamine receptor (Homo sapiens (Human))	BDBM50176023 ((S)-8-{4-[3-(1H-Indol-3-yl)-propyl]-piperazin-1-yl...) Show SMILES C[C@@H]1Oc2c(NC1=O)cccc2N1CCN(CCCc2c[nH]c3ccccc23)CC1 Show InChI InChI=1S/C24H28N4O2/c1-17-24(29)26-21-9-4-10-22(23(21)30-17)28-14-12-27(13-15-28)11-5-6-18-16-25-20-8-3-2-7-19(18)20/h2-4,7-10,16-17,25H,5-6,11-15H2,1H3,(H,26,29)/t17-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Solvay Pharma Curated by ChEMBL					Assay Description In vitro inhibitory constant against [3H]-spiperone binding to human dopamine D2 receptor expressed in CHO cells				J Med Chem 48: 6855-69 (2005) Article DOI: 10.1021/jm050148z BindingDB Entry DOI: 10.7270/Q21C1WFP
					More data for this Ligand-Target Pair
Dipeptidyl peptidase 4 (Homo sapiens (Human))	BDBM12648 ((2S,5R)-5-Ethynyl-1-{N-(4-methyl-1-(4-carboxy-pyri...) Show SMILES CC1(CCN(CC1)c1cc(ccn1)C(O)=O)NCC(=O)N1[C@H](CC[C@H]1C#N)C#C |r| Show InChI InChI=1S/C21H25N5O3/c1-3-16-4-5-17(13-22)26(16)19(27)14-24-21(2)7-10-25(11-8-21)18-12-15(20(28)29)6-9-23-18/h1,6,9,12,16-17,24H,4-5,7-8,10-11,14H2,2H3,(H,28,29)/t16-,17-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Patents	Article PubMed	1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories					Assay Description The DPP4 activity resulted in the formation of the fluorescent product amidomethylcoumarin (AMC), which was monitored by excitation at 355 nm and mea...				J Med Chem 49: 6416-20 (2006) Article DOI: 10.1021/jm060777o BindingDB Entry DOI: 10.7270/Q2M043M1
					More data for this Ligand-Target Pair
Cannabinoid receptor 2 (Homo sapiens (Human))	BDBM50309538 (5-Ethyl-2-methyl-1-phenyl-1H-imidazole-4-carboxyli...) Show SMILES CCc1c(nc(C)n1-c1ccccc1)C(=O)NC12CC3CC(CC(C3)C1)C2 |TLB:16:17:20.19.24:22,THB:18:19:22:26.17.25,18:17:20.19.24:22,25:17:20:24.23.22,25:23:20:26.18.17,16:17:20:24.23.22| Show InChI InChI=1S/C23H29N3O/c1-3-20-21(24-15(2)26(20)19-7-5-4-6-8-19)22(27)25-23-12-16-9-17(13-23)11-18(10-16)14-23/h4-8,16-18H,3,9-14H2,1-2H3,(H,25,27)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	1.03	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Solvay Pharma Curated by ChEMBL					Assay Description Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO cells				Bioorg Med Chem Lett 20: 1084-9 (2010) Article DOI: 10.1016/j.bmcl.2009.12.032 BindingDB Entry DOI: 10.7270/Q22J6CTB
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Rattus norvegicus (rat))	BDBM50176032 (3-[3-(4-Chroman-5-yl-piperazin-1-yl)-propyl]-1H-in...) Show SMILES C(CN1CCN(CC1)c1cccc2OCCCc12)Cc1c[nH]c2ccccc12 Show InChI InChI=1S/C24H29N3O/c1-2-9-22-20(7-1)19(18-25-22)6-4-12-26-13-15-27(16-14-26)23-10-3-11-24-21(23)8-5-17-28-24/h1-3,7,9-11,18,25H,4-6,8,12-17H2	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents	Article PubMed	1.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Solvay Pharma Curated by ChEMBL					Assay Description In vitro inhibitory constant against [3H]-paroxetine binding to rat frontal cortex membrane serotonin reuptake site				J Med Chem 48: 6855-69 (2005) Article DOI: 10.1021/jm050148z BindingDB Entry DOI: 10.7270/Q21C1WFP
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Rattus norvegicus (rat))	BDBM50176028 (5-{4-[3-(1H-Indol-3-yl)-propyl]-piperazin-1-yl}-1,...) Show SMILES C(CN1CCN(CC1)c1cccc2NCCCc12)Cc1c[nH]c2ccccc12 Show InChI InChI=1S/C24H30N4/c1-2-9-22-20(7-1)19(18-26-22)6-5-13-27-14-16-28(17-15-27)24-11-3-10-23-21(24)8-4-12-25-23/h1-3,7,9-11,18,25-26H,4-6,8,12-17H2	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Solvay Pharma Curated by ChEMBL					Assay Description In vitro inhibitory constant against [3H]-paroxetine binding to rat frontal cortex membrane serotonin reuptake site				J Med Chem 48: 6855-69 (2005) Article DOI: 10.1021/jm050148z BindingDB Entry DOI: 10.7270/Q21C1WFP
					More data for this Ligand-Target Pair
Melatonin receptor type 1B (Homo sapiens (Human))	BDBM50139841 (CHEMBL3763281) Show SMILES COc1ccc2occ(CCNC(C)=O)c2n1 Show InChI InChI=1S/C12H14N2O3/c1-8(15)13-6-5-9-7-17-10-3-4-11(16-2)14-12(9)10/h3-4,7H,5-6H2,1-2H3,(H,13,15)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ d'Orl£ans Curated by ChEMBL					Assay Description Displacement of [125I]2-Iodomelatonin from human MT2 receptor expressed in HEK293 cells after 120 mins by radioligand competition assay				Eur J Med Chem 109: 268-75 (2016) Article DOI: 10.1016/j.ejmech.2016.01.008 BindingDB Entry DOI: 10.7270/Q2NC6318
					More data for this Ligand-Target Pair
Melatonin receptor type 1B (Homo sapiens (Human))	BDBM50139846 (CHEMBL3764879) Show SMILES COc1ccc2oc(c(CCNC(C)=O)c2n1)-c1cccc2ccccc12 Show InChI InChI=1S/C22H20N2O3/c1-14(25)23-13-12-18-21-19(10-11-20(24-21)26-2)27-22(18)17-9-5-7-15-6-3-4-8-16(15)17/h3-11H,12-13H2,1-2H3,(H,23,25)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ d'Orl£ans Curated by ChEMBL					Assay Description Displacement of [125I]2-Iodomelatonin from human MT2 receptor expressed in HEK293 cells after 120 mins by radioligand competition assay				Eur J Med Chem 109: 268-75 (2016) Article DOI: 10.1016/j.ejmech.2016.01.008 BindingDB Entry DOI: 10.7270/Q2NC6318
					More data for this Ligand-Target Pair
Dipeptidyl peptidase 4 (Homo sapiens (Human))	BDBM12656 (((4R,5S)-5-Amino-4-(2,4,5-trifluorophenyl)cyclohex...) Show SMILES [NH3+][C@H]1CC(=CC[C@@H]1c1cc(F)c(F)cc1F)C(=O)N1CCn2c(C1)nnc2C(F)(F)F |r,c:3| Show InChI InChI=1S/C19H17F6N5O/c20-12-7-14(22)13(21)6-11(12)10-2-1-9(5-15(10)26)17(31)29-3-4-30-16(8-29)27-28-18(30)19(23,24)25/h1,6-7,10,15H,2-5,8,26H2/p+1/t10-,15+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	1.30	-50.2	n/a	n/a	n/a	n/a	n/a	7.5	22
Abbott Laboratories					Assay Description The DPP activity resulted in the formation of the fluorescent product amidomethylcoumarin (AMC), which was monitored by excitation at 355 nm and meas...				J Med Chem 49: 6439-42 (2006) Article DOI: 10.1021/jm060955d BindingDB Entry DOI: 10.7270/Q2G73BXR
					More data for this Ligand-Target Pair
Dipeptidyl peptidase 4 (Homo sapiens (Human))	BDBM12647 ((2S,5R)-5-ethynyl-1-(N-(4-methyl-1-(5-carboxy-pyri...) Show SMILES CC1(CCN(CC1)c1ccc(cn1)C(O)=O)NCC(=O)N1[C@H](CC[C@H]1C#N)C#C |r| Show InChI InChI=1S/C21H25N5O3/c1-3-16-5-6-17(12-22)26(16)19(27)14-24-21(2)8-10-25(11-9-21)18-7-4-15(13-23-18)20(28)29/h1,4,7,13,16-17,24H,5-6,8-11,14H2,2H3,(H,28,29)/t16-,17-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	1.30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories					Assay Description The DPP4 activity resulted in the formation of the fluorescent product amidomethylcoumarin (AMC), which was monitored by excitation at 355 nm and mea...				J Med Chem 49: 6416-20 (2006) Article DOI: 10.1021/jm060777o BindingDB Entry DOI: 10.7270/Q2M043M1
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Rattus norvegicus (rat))	BDBM50176025 (4-Chloro-3-{3-[4-(2,3-dihydro-benzo[1,4]dioxin-5-y...) Show SMILES Clc1cccc2[nH]cc(CCCN3CCN(CC3)c3cccc4OCCOc34)c12 Show InChI InChI=1S/C23H26ClN3O2/c24-18-5-1-6-19-22(18)17(16-25-19)4-3-9-26-10-12-27(13-11-26)20-7-2-8-21-23(20)29-15-14-28-21/h1-2,5-8,16,25H,3-4,9-15H2	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Solvay Pharma Curated by ChEMBL					Assay Description In vitro inhibitory constant against [3H]-paroxetine binding to rat frontal cortex membrane serotonin reuptake site				J Med Chem 48: 6855-69 (2005) Article DOI: 10.1021/jm050148z BindingDB Entry DOI: 10.7270/Q21C1WFP
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7 (Rattus norvegicus (Rat))	BDBM50513579 (CHEMBL4534225) Show SMILES FCC1CCN(Cc2ccc(cc2)-c2ccc(s2)-c2cn(nn2)[C@H]2CN3CCC2CC3)CC1 |r,wU:23.25,(45.11,-36.08,;43.86,-36.99,;42.46,-36.36,;41.21,-37.26,;39.81,-36.63,;39.65,-35.11,;38.25,-34.48,;37,-35.39,;37.16,-36.92,;35.92,-37.83,;34.51,-37.19,;34.35,-35.67,;35.58,-34.77,;33.27,-38.1,;33.27,-39.63,;31.81,-40.11,;30.9,-38.87,;31.81,-37.63,;29.37,-38.87,;28.3,-40.05,;26.85,-39.4,;27.02,-37.82,;28.58,-37.5,;25.47,-40.19,;25.47,-41.78,;24.1,-42.57,;22.73,-41.78,;22.73,-40.19,;24.1,-39.39,;24.49,-40.76,;23.62,-41.23,;40.89,-34.19,;42.3,-34.82,)| Show InChI InChI=1S/C26H32FN5S/c27-15-19-7-11-30(12-8-19)16-20-1-3-22(4-2-20)25-5-6-26(33-25)23-17-32(29-28-23)24-18-31-13-9-21(24)10-14-31/h1-6,17,19,21,24H,7-16,18H2/t24-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ d'Orl£ans Curated by ChEMBL					Assay Description Displacement of [125I]-alpha-bungarotoxin from alpha7 nAChR in Wistar rat brain membrane incubated for 3 hrs by gamma counting analysis				Eur J Med Chem 179: 449-469 (2019) Article DOI: 10.1016/j.ejmech.2019.06.049 BindingDB Entry DOI: 10.7270/Q2R49V3X
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7 (Rattus norvegicus (Rat))	BDBM50513616 (CHEMBL4532801) Show SMILES OCc1cccc(c1)-c1cccc(c1)-c1cn(nn1)[C@H]1CN2CCC1CC2 |r,wU:19.21,(19.93,-4.13,;19.15,-2.8,;17.62,-2.8,;16.84,-1.47,;15.29,-1.48,;14.54,-2.82,;15.31,-4.14,;16.85,-4.14,;14.55,-5.47,;15.33,-6.81,;14.56,-8.14,;13.02,-8.14,;12.25,-6.81,;13.01,-5.48,;10.71,-6.81,;9.65,-7.99,;8.19,-7.34,;8.36,-5.76,;9.92,-5.43,;6.8,-8.13,;6.8,-9.73,;5.43,-10.52,;4.06,-9.73,;4.06,-8.13,;5.43,-7.33,;5.82,-8.71,;4.95,-9.18,)| Show InChI InChI=1S/C22H24N4O/c27-15-16-3-1-4-18(11-16)19-5-2-6-20(12-19)21-13-26(24-23-21)22-14-25-9-7-17(22)8-10-25/h1-6,11-13,17,22,27H,7-10,14-15H2/t22-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ d'Orl£ans Curated by ChEMBL					Assay Description Displacement of [125I]-alpha-bungarotoxin from alpha7 nAChR in Wistar rat brain membrane incubated for 3 hrs by gamma counting analysis				Eur J Med Chem 179: 449-469 (2019) Article DOI: 10.1016/j.ejmech.2019.06.049 BindingDB Entry DOI: 10.7270/Q2R49V3X
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Rattus norvegicus (rat))	BDBM50176039 (8-{4-[3-(1H-Indol-3-yl)-propyl]-piperazin-1-yl}-2,...) Show SMILES CC1Oc2c(cccc2N(C)C1=O)N1CCN(CCCc2c[nH]c3ccccc23)CC1 Show InChI InChI=1S/C25H30N4O2/c1-18-25(30)27(2)22-10-5-11-23(24(22)31-18)29-15-13-28(14-16-29)12-6-7-19-17-26-21-9-4-3-8-20(19)21/h3-5,8-11,17-18,26H,6-7,12-16H2,1-2H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Solvay Pharma Curated by ChEMBL					Assay Description In vitro inhibitory constant against [3H]-paroxetine binding to rat frontal cortex membrane serotonin reuptake site				J Med Chem 48: 6855-69 (2005) Article DOI: 10.1021/jm050148z BindingDB Entry DOI: 10.7270/Q21C1WFP
					More data for this Ligand-Target Pair

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