BDBM50230034 CHEMBL4072331

SMILES: [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC[C@@]14[C@@]5(O)CC[C@H]2N(C)C(=O)\C=C\c1ccoc1)S(=O)(=O)c1ccc(cc1)N(C)C)ccc3O

InChI Key: InChIKey=OSSJIAORFUZFJI-PMGNNYPESA-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 = 50230034   

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))	BDBM50230034 (CHEMBL4072331) 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\c1ccoc1)S(=O)(=O)c1ccc(cc1)N(C)C)ccc3O |r,THB:29:9:5.4.6:13| Show InChI InChI=1S/C32H35N3O7S/c1-33(2)22-6-8-23(9-7-22)43(39,40)35-16-15-31-28-21-5-10-25(36)29(28)42-30(31)24(12-14-32(31,38)26(35)18-21)34(3)27(37)11-4-20-13-17-41-19-20/h4-11,13,17,19,24,26,30,36,38H,12,14-16,18H2,1-3H3/b11-4+/t24-,26-,30+,31+,32-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	320	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