Compile Data Set for Download or QSAR

Found 14 hits Enz. Inhib. hit(s) with all data for entry = 50026742   

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 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	0.525	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Würzburg Curated by ChEMBL					Assay Description Displacement of 2-[125I]iodomelatonin from human melatonin MT1 receptor expressed in CHO cells				Bioorg Med Chem 16: 7654-61 (2008) Article DOI: 10.1016/j.bmc.2008.07.012 BindingDB Entry DOI: 10.7270/Q2J67GRZ
					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	0.741	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Würzburg Curated by ChEMBL					Assay Description Displacement of 2-[125I]iodomelatonin from human melatonin MT2 receptor expressed in CHO cells				Bioorg Med Chem 16: 7654-61 (2008) Article DOI: 10.1016/j.bmc.2008.07.012 BindingDB Entry DOI: 10.7270/Q2J67GRZ
					More data for this Ligand-Target Pair
Melatonin receptor type 1B (Homo sapiens (Human))	BDBM50272622 (2-((S)-2-Hydroxymethylindolin-1-ylmethyl)-melatoni...) Show SMILES COc1ccc2[nH]c(CN3[C@H](CO)Cc4ccccc34)c(CCNC(C)=O)c2c1 |r| Show InChI InChI=1S/C23H27N3O3/c1-15(28)24-10-9-19-20-12-18(29-2)7-8-21(20)25-22(19)13-26-17(14-27)11-16-5-3-4-6-23(16)26/h3-8,12,17,25,27H,9-11,13-14H2,1-2H3,(H,24,28)/t17-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	7.80	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Würzburg Curated by ChEMBL					Assay Description Displacement of 2-[125I]iodomelatonin from human melatonin MT2 receptor expressed in CHO cells				Bioorg Med Chem 16: 7654-61 (2008) Article DOI: 10.1016/j.bmc.2008.07.012 BindingDB Entry DOI: 10.7270/Q2J67GRZ
					More data for this Ligand-Target Pair
Melatonin receptor type 1A (Homo sapiens (Human))	BDBM50272622 (2-((S)-2-Hydroxymethylindolin-1-ylmethyl)-melatoni...) Show SMILES COc1ccc2[nH]c(CN3[C@H](CO)Cc4ccccc34)c(CCNC(C)=O)c2c1 |r| Show InChI InChI=1S/C23H27N3O3/c1-15(28)24-10-9-19-20-12-18(29-2)7-8-21(20)25-22(19)13-26-17(14-27)11-16-5-3-4-6-23(16)26/h3-8,12,17,25,27H,9-11,13-14H2,1-2H3,(H,24,28)/t17-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	9.80	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Würzburg Curated by ChEMBL					Assay Description Displacement of 2-[125I]iodomelatonin from human melatonin MT1 receptor expressed in CHO cells				Bioorg Med Chem 16: 7654-61 (2008) Article DOI: 10.1016/j.bmc.2008.07.012 BindingDB Entry DOI: 10.7270/Q2J67GRZ
					More data for this Ligand-Target Pair
Melatonin receptor type 1A (Homo sapiens (Human))	BDBM50272623 ((+/-)-2-(2-Hydroxymethylindolin-1-ylmethyl)-melato...) Show SMILES COc1ccc2[nH]c(CN3C(CO)Cc4ccccc34)c(CCNC(C)=O)c2c1 Show InChI InChI=1S/C23H27N3O3/c1-15(28)24-10-9-19-20-12-18(29-2)7-8-21(20)25-22(19)13-26-17(14-27)11-16-5-3-4-6-23(16)26/h3-8,12,17,25,27H,9-11,13-14H2,1-2H3,(H,24,28)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	17.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Würzburg Curated by ChEMBL					Assay Description Displacement of 2-[125I]iodomelatonin from human melatonin MT1 receptor expressed in CHO cells				Bioorg Med Chem 16: 7654-61 (2008) Article DOI: 10.1016/j.bmc.2008.07.012 BindingDB Entry DOI: 10.7270/Q2J67GRZ
					More data for this Ligand-Target Pair
Melatonin receptor type 1B (Homo sapiens (Human))	BDBM50272621 ((+/-)-2-(2-Hydroxymethyl-5-methoxyindolin-1-ylmeth...) Show SMILES COc1ccc2N(Cc3[nH]c4ccc(OC)cc4c3CCNC(C)=O)C(CO)Cc2c1 Show InChI InChI=1S/C24H29N3O4/c1-15(29)25-9-8-20-21-12-19(31-3)4-6-22(21)26-23(20)13-27-17(14-28)10-16-11-18(30-2)5-7-24(16)27/h4-7,11-12,17,26,28H,8-10,13-14H2,1-3H3,(H,25,29)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	33.6	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Würzburg Curated by ChEMBL					Assay Description Displacement of 2-[125I]iodomelatonin from human melatonin MT2 receptor expressed in CHO cells				Bioorg Med Chem 16: 7654-61 (2008) Article DOI: 10.1016/j.bmc.2008.07.012 BindingDB Entry DOI: 10.7270/Q2J67GRZ
					More data for this Ligand-Target Pair
Melatonin receptor type 1A (Homo sapiens (Human))	BDBM50272621 ((+/-)-2-(2-Hydroxymethyl-5-methoxyindolin-1-ylmeth...) Show SMILES COc1ccc2N(Cc3[nH]c4ccc(OC)cc4c3CCNC(C)=O)C(CO)Cc2c1 Show InChI InChI=1S/C24H29N3O4/c1-15(29)25-9-8-20-21-12-19(31-3)4-6-22(21)26-23(20)13-27-17(14-28)10-16-11-18(30-2)5-7-24(16)27/h4-7,11-12,17,26,28H,8-10,13-14H2,1-3H3,(H,25,29)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	34.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Würzburg Curated by ChEMBL					Assay Description Displacement of 2-[125I]iodomelatonin from human melatonin MT1 receptor expressed in CHO cells				Bioorg Med Chem 16: 7654-61 (2008) Article DOI: 10.1016/j.bmc.2008.07.012 BindingDB Entry DOI: 10.7270/Q2J67GRZ
					More data for this Ligand-Target Pair
Melatonin receptor type 1B (Homo sapiens (Human))	BDBM50272623 ((+/-)-2-(2-Hydroxymethylindolin-1-ylmethyl)-melato...) Show SMILES COc1ccc2[nH]c(CN3C(CO)Cc4ccccc34)c(CCNC(C)=O)c2c1 Show InChI InChI=1S/C23H27N3O3/c1-15(28)24-10-9-19-20-12-18(29-2)7-8-21(20)25-22(19)13-26-17(14-27)11-16-5-3-4-6-23(16)26/h3-8,12,17,25,27H,9-11,13-14H2,1-2H3,(H,24,28)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	36.2	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Würzburg Curated by ChEMBL					Assay Description Displacement of 2-[125I]iodomelatonin from human melatonin MT2 receptor expressed in CHO cells				Bioorg Med Chem 16: 7654-61 (2008) Article DOI: 10.1016/j.bmc.2008.07.012 BindingDB Entry DOI: 10.7270/Q2J67GRZ
					More data for this Ligand-Target Pair
Melatonin receptor type 1B (Homo sapiens (Human))	BDBM50266406 (CHEMBL514413 | N-[2-(9-Methoxy-13a,14-dihydro-6H,1...) Show SMILES COc1ccc2n3CC4Cc5ccccc5N4Cc3c(CCNC(C)=O)c2c1 Show InChI InChI=1S/C23H25N3O2/c1-15(27)24-10-9-19-20-12-18(28-2)7-8-22(20)26-13-17-11-16-5-3-4-6-21(16)25(17)14-23(19)26/h3-8,12,17H,9-11,13-14H2,1-2H3,(H,24,27)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	65.2	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Würzburg Curated by ChEMBL					Assay Description Displacement of 2-[125I]iodomelatonin from human melatonin MT2 receptor expressed in CHO cells				Bioorg Med Chem 16: 7654-61 (2008) Article DOI: 10.1016/j.bmc.2008.07.012 BindingDB Entry DOI: 10.7270/Q2J67GRZ
					More data for this Ligand-Target Pair
Melatonin receptor type 1A (Homo sapiens (Human))	BDBM50266406 (CHEMBL514413 | N-[2-(9-Methoxy-13a,14-dihydro-6H,1...) Show SMILES COc1ccc2n3CC4Cc5ccccc5N4Cc3c(CCNC(C)=O)c2c1 Show InChI InChI=1S/C23H25N3O2/c1-15(27)24-10-9-19-20-12-18(28-2)7-8-22(20)26-13-17-11-16-5-3-4-6-21(16)25(17)14-23(19)26/h3-8,12,17H,9-11,13-14H2,1-2H3,(H,24,27)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	319	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Würzburg Curated by ChEMBL					Assay Description Displacement of 2-[125I]iodomelatonin from human melatonin MT1 receptor expressed in CHO cells				Bioorg Med Chem 16: 7654-61 (2008) Article DOI: 10.1016/j.bmc.2008.07.012 BindingDB Entry DOI: 10.7270/Q2J67GRZ
					More data for this Ligand-Target Pair
Melatonin receptor type 1B (Homo sapiens (Human))	BDBM50266407 (CHEMBL515696 | N-[2-(2,9-Dimethoxy-13a,14-dihydro-...) Show SMILES COc1ccc2N3Cc4c(CCNC(C)=O)c5cc(OC)ccc5n4CC3Cc2c1 Show InChI InChI=1S/C24H27N3O3/c1-15(28)25-9-8-20-21-12-19(30-3)5-7-23(21)27-13-17-10-16-11-18(29-2)4-6-22(16)26(17)14-24(20)27/h4-7,11-12,17H,8-10,13-14H2,1-3H3,(H,25,28)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	410	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Würzburg Curated by ChEMBL					Assay Description Displacement of 2-[125I]iodomelatonin from human melatonin MT2 receptor expressed in CHO cells				Bioorg Med Chem 16: 7654-61 (2008) Article DOI: 10.1016/j.bmc.2008.07.012 BindingDB Entry DOI: 10.7270/Q2J67GRZ
					More data for this Ligand-Target Pair
Melatonin receptor type 1A (Homo sapiens (Human))	BDBM50273283 (CHEMBL455909 | N-[2-(13a,14-Dihydro-6H,13H-pyrazin...) Show SMILES CC(=O)NCCc1c2CN3C(Cc4ccccc34)Cn2c2ccccc12 Show InChI InChI=1S/C22H23N3O/c1-15(26)23-11-10-19-18-7-3-5-9-21(18)25-13-17-12-16-6-2-4-8-20(16)24(17)14-22(19)25/h2-9,17H,10-14H2,1H3,(H,23,26)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Würzburg Curated by ChEMBL					Assay Description Displacement of 2-[125I]iodomelatonin from human melatonin MT1 receptor expressed in CHO cells				Bioorg Med Chem 16: 7654-61 (2008) Article DOI: 10.1016/j.bmc.2008.07.012 BindingDB Entry DOI: 10.7270/Q2J67GRZ
					More data for this Ligand-Target Pair
Melatonin receptor type 1B (Homo sapiens (Human))	BDBM50273283 (CHEMBL455909 | N-[2-(13a,14-Dihydro-6H,13H-pyrazin...) Show SMILES CC(=O)NCCc1c2CN3C(Cc4ccccc34)Cn2c2ccccc12 Show InChI InChI=1S/C22H23N3O/c1-15(26)23-11-10-19-18-7-3-5-9-21(18)25-13-17-12-16-6-2-4-8-20(16)24(17)14-22(19)25/h2-9,17H,10-14H2,1H3,(H,23,26)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.70E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Würzburg Curated by ChEMBL					Assay Description Displacement of 2-[125I]iodomelatonin from human melatonin MT2 receptor expressed in CHO cells				Bioorg Med Chem 16: 7654-61 (2008) Article DOI: 10.1016/j.bmc.2008.07.012 BindingDB Entry DOI: 10.7270/Q2J67GRZ
					More data for this Ligand-Target Pair
Melatonin receptor type 1A (Homo sapiens (Human))	BDBM50266407 (CHEMBL515696 | N-[2-(2,9-Dimethoxy-13a,14-dihydro-...) Show SMILES COc1ccc2N3Cc4c(CCNC(C)=O)c5cc(OC)ccc5n4CC3Cc2c1 Show InChI InChI=1S/C24H27N3O3/c1-15(28)25-9-8-20-21-12-19(30-3)5-7-23(21)27-13-17-10-16-11-18(29-2)4-6-22(16)26(17)14-24(20)27/h4-7,11-12,17H,8-10,13-14H2,1-3H3,(H,25,28)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.80E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Würzburg Curated by ChEMBL					Assay Description Displacement of 2-[125I]iodomelatonin from human melatonin MT1 receptor expressed in CHO cells				Bioorg Med Chem 16: 7654-61 (2008) Article DOI: 10.1016/j.bmc.2008.07.012 BindingDB Entry DOI: 10.7270/Q2J67GRZ
					More data for this Ligand-Target Pair