BDBM50028047 CHEMBL3338854

SMILES: COc1ccc(CNC(=O)c2sc(nc2-c2cccc(F)c2)-c2cncc(C)c2)nc1OC

InChI Key: InChIKey=QOVRVPPOUBJAPI-UHFFFAOYSA-N

Data: 2 KI  2 IC50

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 = 50028047   

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
Orexin receptor type 2 (Homo sapiens (Human))	BDBM50028047 (CHEMBL3338854) Show SMILES COc1ccc(CNC(=O)c2sc(nc2-c2cccc(F)c2)-c2cncc(C)c2)nc1OC Show InChI InChI=1S/C24H21FN4O3S/c1-14-9-16(12-26-11-14)24-29-20(15-5-4-6-17(25)10-15)21(33-24)22(30)27-13-18-7-8-19(31-2)23(28-18)32-3/h4-12H,13H2,1-3H3,(H,27,30)	PDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	140	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Displacement of (S)-N-(2-(1H-pyrrol-1-yl)phenyl)-1-(2-([3H]-1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX2R ex...				Bioorg Med Chem Lett 24: 4884-90 (2014) Article DOI: 10.1016/j.bmcl.2014.08.041 BindingDB Entry DOI: 10.7270/Q2GX4D4J
					More data for this Ligand-Target Pair
Orexin receptor type 1 (Homo sapiens (Human))	BDBM50028047 (CHEMBL3338854) Show SMILES COc1ccc(CNC(=O)c2sc(nc2-c2cccc(F)c2)-c2cncc(C)c2)nc1OC Show InChI InChI=1S/C24H21FN4O3S/c1-14-9-16(12-26-11-14)24-29-20(15-5-4-6-17(25)10-15)21(33-24)22(30)27-13-18-7-8-19(31-2)23(28-18)32-3/h4-12H,13H2,1-3H3,(H,27,30)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	1.20E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Displacement of N-cyclobutyl-5-methyl-N-(2-([3H]-1-methyl-1H-benzo[d]imidazol-2-ylthio)ethyl)-2-(2H-1,2,3-triazol-2-yl)benzamide from human OX1R I408...				Bioorg Med Chem Lett 24: 4884-90 (2014) Article DOI: 10.1016/j.bmcl.2014.08.041 BindingDB Entry DOI: 10.7270/Q2GX4D4J
					More data for this Ligand-Target Pair
Orexin receptor type 2 (Homo sapiens (Human))	BDBM50028047 (CHEMBL3338854) Show SMILES COc1ccc(CNC(=O)c2sc(nc2-c2cccc(F)c2)-c2cncc(C)c2)nc1OC Show InChI InChI=1S/C24H21FN4O3S/c1-14-9-16(12-26-11-14)24-29-20(15-5-4-6-17(25)10-15)21(33-24)22(30)27-13-18-7-8-19(31-2)23(28-18)32-3/h4-12H,13H2,1-3H3,(H,27,30)	PDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.06E+3	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Antagonist activity at human OX2R expressed in CHO cells assessed as inhibition of Ala-6,12-orexinA-induced effect after 5 mins by FLIPR assay				Bioorg Med Chem Lett 24: 4884-90 (2014) Article DOI: 10.1016/j.bmcl.2014.08.041 BindingDB Entry DOI: 10.7270/Q2GX4D4J
					More data for this Ligand-Target Pair
Orexin receptor type 1 (Homo sapiens (Human))	BDBM50028047 (CHEMBL3338854) Show SMILES COc1ccc(CNC(=O)c2sc(nc2-c2cccc(F)c2)-c2cncc(C)c2)nc1OC Show InChI InChI=1S/C24H21FN4O3S/c1-14-9-16(12-26-11-14)24-29-20(15-5-4-6-17(25)10-15)21(33-24)22(30)27-13-18-7-8-19(31-2)23(28-18)32-3/h4-12H,13H2,1-3H3,(H,27,30)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Antagonist activity at human OX1R I408V mutant expressed in CHO cells assessed as inhibition of Ala-6,12-orexinA-induced effect after 5 mins by FLIPR...				Bioorg Med Chem Lett 24: 4884-90 (2014) Article DOI: 10.1016/j.bmcl.2014.08.041 BindingDB Entry DOI: 10.7270/Q2GX4D4J
					More data for this Ligand-Target Pair