BDBM50029063 CHEMBL3343258

SMILES: COc1ccc(OC[C@]2(C[C@H]2C(=O)Nc2cc(ccn2)C#N)c2ccccc2)cc1OC

InChI Key: InChIKey=PNEYBVJGZWJPGF-NBGIEHNGSA-N

Data: 2 KI

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 2 hits for monomerid = 50029063   

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))	BDBM50029063 (CHEMBL3343258) Show SMILES COc1ccc(OC[C@]2(C[C@H]2C(=O)Nc2cc(ccn2)C#N)c2ccccc2)cc1OC |r| Show InChI InChI=1S/C25H23N3O4/c1-30-21-9-8-19(13-22(21)31-2)32-16-25(18-6-4-3-5-7-18)14-20(25)24(29)28-23-12-17(15-26)10-11-27-23/h3-13,20H,14,16H2,1-2H3,(H,27,28,29)/t20-,25+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	34	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Eisai Co., Ltd Curated by ChEMBL					Assay Description Displacement of [125I]-Orexin A from human OX2R expressed in CHO cells after 30 mins by topcount analysis				Bioorg Med Chem 22: 6071-88 (2014) Article DOI: 10.1016/j.bmc.2014.08.034 BindingDB Entry DOI: 10.7270/Q20R9R0Q
					More data for this Ligand-Target Pair
Orexin receptor type 1 (Homo sapiens (Human))	BDBM50029063 (CHEMBL3343258) Show SMILES COc1ccc(OC[C@]2(C[C@H]2C(=O)Nc2cc(ccn2)C#N)c2ccccc2)cc1OC |r| Show InChI InChI=1S/C25H23N3O4/c1-30-21-9-8-19(13-22(21)31-2)32-16-25(18-6-4-3-5-7-18)14-20(25)24(29)28-23-12-17(15-26)10-11-27-23/h3-13,20H,14,16H2,1-2H3,(H,27,28,29)/t20-,25+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	103	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Eisai Co., Ltd Curated by ChEMBL					Assay Description Displacement of [125I]-Orexin A from human OX1R expressed in CHO cells after 30 mins by topcount analysis				Bioorg Med Chem 22: 6071-88 (2014) Article DOI: 10.1016/j.bmc.2014.08.034 BindingDB Entry DOI: 10.7270/Q20R9R0Q
					More data for this Ligand-Target Pair