BDBM50454547 CHEMBL4213974

SMILES: [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC[C@@]14C5=CC[C@H]2N(C)C(=O)\C=C\c1ccoc1)S(=O)(=O)c1ccccc1)ccc3OC

InChI Key: InChIKey=KGZLDZUYPRWTIZ-CEXAHVDPSA-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 = 50454547   

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))	BDBM50454547 (CHEMBL4213974) Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC[C@@]14C5=CC[C@H]2N(C)C(=O)\C=C\c1ccoc1)S(=O)(=O)c1ccccc1)ccc3OC |r,t:16,THB:28:9:13:6.4.5| Show InChI InChI=1S/C31H30N2O6S/c1-32(27(34)13-8-20-14-17-38-19-20)24-11-10-23-25-18-21-9-12-26(37-2)29-28(21)31(23,30(24)39-29)15-16-33(25)40(35,36)22-6-4-3-5-7-22/h3-10,12-14,17,19,24-25,30H,11,15-16,18H2,1-2H3/b13-8+/t24-,25-,30+,31+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	2.10	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 Ca2+ release preincubated for 15 ...				Bioorg Med Chem Lett 28: 774-777 (2018) Article DOI: 10.1016/j.bmcl.2017.12.069 BindingDB Entry DOI: 10.7270/Q2BK1G0R
					More data for this Ligand-Target Pair
Orexin receptor type 2 (Homo sapiens (Human))	BDBM50454547 (CHEMBL4213974) Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC[C@@]14C5=CC[C@H]2N(C)C(=O)\C=C\c1ccoc1)S(=O)(=O)c1ccccc1)ccc3OC |r,t:16,THB:28:9:13:6.4.5| Show InChI InChI=1S/C31H30N2O6S/c1-32(27(34)13-8-20-14-17-38-19-20)24-11-10-23-25-18-21-9-12-26(37-2)29-28(21)31(23,30(24)39-29)15-16-33(25)40(35,36)22-6-4-3-5-7-22/h3-10,12-14,17,19,24-25,30H,11,15-16,18H2,1-2H3/b13-8+/t24-,25-,30+,31+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	>1.00E+4	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 OX2R expressed in CHOK1 cells assessed as inhibition of orexin A-induced intracellular Ca2+ release preincubated for 15 ...				Bioorg Med Chem Lett 28: 774-777 (2018) Article DOI: 10.1016/j.bmcl.2017.12.069 BindingDB Entry DOI: 10.7270/Q2BK1G0R
					More data for this Ligand-Target Pair