BDBM50230035 CHEMBL4091544

SMILES: [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC[C@@]14[C@@]5(O)CC[C@H]2N(C)C(=O)\C=C\c1ccccn1)S(=O)(=O)c1ccccc1N(C)C)ccc3OC

InChI Key: InChIKey=CPBYUNFRELRSKI-VTWUTLEZSA-N

Data: 1 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 1 hit for monomerid = 50230035   

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 1 (Homo sapiens (Human))	BDBM50230035 (CHEMBL4091544) Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC[C@@]14[C@@]5(O)CC[C@H]2N(C)C(=O)\C=C\c1ccccn1)S(=O)(=O)c1ccccc1N(C)C)ccc3OC |r,THB:30:9:5.4.6:13| Show InChI InChI=1S/C34H38N4O6S/c1-36(2)24-10-5-6-11-27(24)45(41,42)38-20-18-33-30-22-12-14-26(43-4)31(30)44-32(33)25(16-17-34(33,40)28(38)21-22)37(3)29(39)15-13-23-9-7-8-19-35-23/h5-15,19,25,28,32,40H,16-18,20-21H2,1-4H3/b15-13+/t25-,28-,32+,33+,34-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	1.40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Tsukuba Curated by ChEMBL					Assay Description Antagonist activity at human OX1R expressed in CHOK1 cells assessed as inhibition of orexin A-induced intracellular calcium level preincubated for 15...				J Med Chem 60: 1018-1040 (2017) BindingDB Entry DOI: 10.7270/Q22N54JH
					More data for this Ligand-Target Pair