BDBM50096976 CHEMBL3580908

SMILES: COc1ccc2[nH]cc(CCC(=O)NCC#C)c2c1

InChI Key: InChIKey=LVHAYRSOCMMKEC-UHFFFAOYSA-N

Data: 2 KI  2 EC50

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 50096976   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Melatonin receptor (Homo sapiens (Human))	BDBM50096976 (CHEMBL3580908) Show SMILES COc1ccc2[nH]cc(CCC(=O)NCC#C)c2c1 Show InChI InChI=1S/C15H16N2O2/c1-3-8-16-15(18)7-4-11-10-17-14-6-5-12(19-2)9-13(11)14/h1,5-6,9-10,17H,4,7-8H2,2H3,(H,16,18)	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
IQM-CSIC Curated by ChEMBL					Assay Description Displacement of 2-[125I]-iodomelatonin from human melatonin receptor-2 transfected in CHO cell membranes after 120 mins				J Med Chem 58: 4998-5014 (2015) Article DOI: 10.1021/acs.jmedchem.5b00245 BindingDB Entry DOI: 10.7270/Q2JM2CDG
					More data for this Ligand-Target Pair
Melatonin receptor (Homo sapiens (Human))	BDBM50096976 (CHEMBL3580908) Show SMILES COc1ccc2[nH]cc(CCC(=O)NCC#C)c2c1 Show InChI InChI=1S/C15H16N2O2/c1-3-8-16-15(18)7-4-11-10-17-14-6-5-12(19-2)9-13(11)14/h1,5-6,9-10,17H,4,7-8H2,2H3,(H,16,18)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
IQM-CSIC Curated by ChEMBL					Assay Description Displacement of 2-[125I]-iodomelatonin from human melatonin receptor-1 transfected in CHO cell membranes after 120 mins				J Med Chem 58: 4998-5014 (2015) Article DOI: 10.1021/acs.jmedchem.5b00245 BindingDB Entry DOI: 10.7270/Q2JM2CDG
					More data for this Ligand-Target Pair
Melatonin receptor (Homo sapiens (Human))	BDBM50096976 (CHEMBL3580908) Show SMILES COc1ccc2[nH]cc(CCC(=O)NCC#C)c2c1 Show InChI InChI=1S/C15H16N2O2/c1-3-8-16-15(18)7-4-11-10-17-14-6-5-12(19-2)9-13(11)14/h1,5-6,9-10,17H,4,7-8H2,2H3,(H,16,18)	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	3	n/a	n/a	n/a	n/a
IQM-CSIC Curated by ChEMBL					Assay Description Agonist activity at human melatonin receptor-2 transfected in CHO cell membranes after 1 hr by GTPgammaS binding assay				J Med Chem 58: 4998-5014 (2015) Article DOI: 10.1021/acs.jmedchem.5b00245 BindingDB Entry DOI: 10.7270/Q2JM2CDG
					More data for this Ligand-Target Pair
Melatonin receptor (Homo sapiens (Human))	BDBM50096976 (CHEMBL3580908) Show SMILES COc1ccc2[nH]cc(CCC(=O)NCC#C)c2c1 Show InChI InChI=1S/C15H16N2O2/c1-3-8-16-15(18)7-4-11-10-17-14-6-5-12(19-2)9-13(11)14/h1,5-6,9-10,17H,4,7-8H2,2H3,(H,16,18)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	38	n/a	n/a	n/a	n/a
IQM-CSIC Curated by ChEMBL					Assay Description Agonist activity at human melatonin receptor-1 transfected in CHO cell membranes after 1 hr by GTPgammaS binding assay				J Med Chem 58: 4998-5014 (2015) Article DOI: 10.1021/acs.jmedchem.5b00245 BindingDB Entry DOI: 10.7270/Q2JM2CDG
					More data for this Ligand-Target Pair