BDBM50440022 CHEMBL2425787

SMILES: COc1nc(NC(=O)[C@@H]2C[C@@]2(COc2cnc(C)nc2C)c2cccc(F)c2)ccc1F

InChI Key: InChIKey=ZFEMHEFGCVEMHG-GAJHUEQPSA-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 = 50440022   

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))	BDBM50440022 (CHEMBL2425787) Show SMILES COc1nc(NC(=O)[C@@H]2C[C@@]2(COc2cnc(C)nc2C)c2cccc(F)c2)ccc1F |r| Show InChI InChI=1S/C23H22F2N4O3/c1-13-19(11-26-14(2)27-13)32-12-23(15-5-4-6-16(24)9-15)10-17(23)21(30)28-20-8-7-18(25)22(29-20)31-3/h4-9,11,17H,10,12H2,1-3H3,(H,28,29,30)/t17-,23+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2	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 OX2 receptor expressed in CHO cells after 30 mins by liquid scintillation counting analysis				J Med Chem 56: 6371-85 (2013) Article DOI: 10.1021/jm400772t BindingDB Entry DOI: 10.7270/Q2QF8V91
					More data for this Ligand-Target Pair
Orexin receptor type 1 (Homo sapiens (Human))	BDBM50440022 (CHEMBL2425787) Show SMILES COc1nc(NC(=O)[C@@H]2C[C@@]2(COc2cnc(C)nc2C)c2cccc(F)c2)ccc1F |r| Show InChI InChI=1S/C23H22F2N4O3/c1-13-19(11-26-14(2)27-13)32-12-23(15-5-4-6-16(24)9-15)10-17(23)21(30)28-20-8-7-18(25)22(29-20)31-3/h4-9,11,17H,10,12H2,1-3H3,(H,28,29,30)/t17-,23+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	12	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 OX1 receptor expressed in CHO cells after 30 mins by liquid scintillation counting analysis				J Med Chem 56: 6371-85 (2013) Article DOI: 10.1021/jm400772t BindingDB Entry DOI: 10.7270/Q2QF8V91
					More data for this Ligand-Target Pair