BDBM50230038 CHEMBL4090683

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)C(C)=O)ccc3OC

InChI Key: InChIKey=JTZLEGGRCKOFAR-XZKAXSOVSA-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 = 50230038   

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))	BDBM50230038 (CHEMBL4090683) 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)C(C)=O)ccc3OC |r,THB:29:9:5.4.6:13| Show InChI InChI=1S/C27H30N2O6/c1-16(30)29-12-11-26-23-18-5-6-20(33-3)24(23)35-25(26)19(8-10-27(26,32)21(29)14-18)28(2)22(31)7-4-17-9-13-34-15-17/h4-7,9,13,15,19,21,25,32H,8,10-12,14H2,1-3H3/b7-4+/t19-,21-,25+,26+,27-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	541	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