BDBM106968 US8592457, 1-5

SMILES: COc1ccc(CNC(=O)c2cc(ncc2-c2ccccc2)-c2cncc(C)c2)nc1OC

InChI Key: InChIKey=DDMRLRAWRUJYNZ-UHFFFAOYSA-N

Data: 4 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 6 hits for monomerid = 106968   

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))	BDBM106968 (US8592457, 1-5) Show SMILES COc1ccc(CNC(=O)c2cc(ncc2-c2ccccc2)-c2cncc(C)c2)nc1OC Show InChI InChI=1S/C26H24N4O3/c1-17-11-19(14-27-13-17)23-12-21(22(16-28-23)18-7-5-4-6-8-18)25(31)29-15-20-9-10-24(32-2)26(30-20)33-3/h4-14,16H,15H2,1-3H3,(H,29,31)	PDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	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
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 2 (Homo sapiens (Human))	BDBM106968 (US8592457, 1-5) Show SMILES COc1ccc(CNC(=O)c2cc(ncc2-c2ccccc2)-c2cncc(C)c2)nc1OC Show InChI InChI=1S/C26H24N4O3/c1-17-11-19(14-27-13-17)23-12-21(22(16-28-23)18-7-5-4-6-8-18)25(31)29-15-20-9-10-24(32-2)26(30-20)33-3/h4-14,16H,15H2,1-3H3,(H,29,31)	PDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	0.720	-13.0	n/a	n/a	n/a	n/a	n/a	7.4	37
Merck Sharp & Dohme Corp. US Patent					Assay Description Assay methodology using FLIPR Ca2+ Flux Assay (Okumura et al., Biochem. Biophys. Res. Comm. 280:976-981, 2001).				US Patent US8592457 (2013) BindingDB Entry DOI: 10.7270/Q2251GTW
					More data for this Ligand-Target Pair
Orexin receptor type 1 (Homo sapiens (Human))	BDBM106968 (US8592457, 1-5) Show SMILES COc1ccc(CNC(=O)c2cc(ncc2-c2ccccc2)-c2cncc(C)c2)nc1OC Show InChI InChI=1S/C26H24N4O3/c1-17-11-19(14-27-13-17)23-12-21(22(16-28-23)18-7-5-4-6-8-18)25(31)29-15-20-9-10-24(32-2)26(30-20)33-3/h4-14,16H,15H2,1-3H3,(H,29,31)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	2.70E+3	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
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM106968 (US8592457, 1-5) Show SMILES COc1ccc(CNC(=O)c2cc(ncc2-c2ccccc2)-c2cncc(C)c2)nc1OC Show InChI InChI=1S/C26H24N4O3/c1-17-11-19(14-27-13-17)23-12-21(22(16-28-23)18-7-5-4-6-8-18)25(31)29-15-20-9-10-24(32-2)26(30-20)33-3/h4-14,16H,15H2,1-3H3,(H,29,31)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	5.60E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Time dependent inhibition of CYP3A4 (unknown origin)				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))	BDBM106968 (US8592457, 1-5) Show SMILES COc1ccc(CNC(=O)c2cc(ncc2-c2ccccc2)-c2cncc(C)c2)nc1OC Show InChI InChI=1S/C26H24N4O3/c1-17-11-19(14-27-13-17)23-12-21(22(16-28-23)18-7-5-4-6-8-18)25(31)29-15-20-9-10-24(32-2)26(30-20)33-3/h4-14,16H,15H2,1-3H3,(H,29,31)	PDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	21	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))	BDBM106968 (US8592457, 1-5) Show SMILES COc1ccc(CNC(=O)c2cc(ncc2-c2ccccc2)-c2cncc(C)c2)nc1OC Show InChI InChI=1S/C26H24N4O3/c1-17-11-19(14-27-13-17)23-12-21(22(16-28-23)18-7-5-4-6-8-18)25(31)29-15-20-9-10-24(32-2)26(30-20)33-3/h4-14,16H,15H2,1-3H3,(H,29,31)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.80E+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 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