BDBM50384424 CHEMBL2031486::US9896452, Example 124

SMILES: C[C@@H]1CCCN([C@@H]1CNC(=O)c1cccc2oc(C)cc12)C(=O)c1nc(C)sc1-c1ccccc1

InChI Key: InChIKey=VLBRCICIJFGSAX-UZUQRXQVSA-N

Data: 4 IC50

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 4 hits for monomerid = 50384424   

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))	BDBM50384424 (CHEMBL2031486 | US9896452, Example 124) Show SMILES C[C@@H]1CCCN([C@@H]1CNC(=O)c1cccc2oc(C)cc12)C(=O)c1nc(C)sc1-c1ccccc1 |r| Show InChI InChI=1S/C28H29N3O3S/c1-17-9-8-14-31(28(33)25-26(35-19(3)30-25)20-10-5-4-6-11-20)23(17)16-29-27(32)21-12-7-13-24-22(21)15-18(2)34-24/h4-7,10-13,15,17,23H,8-9,14,16H2,1-3H3,(H,29,32)/t17-,23-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	221	n/a	n/a	n/a	n/a	n/a	n/a
Scripps Florida Curated by ChEMBL					Assay Description Antagonist activity at OX2 receptor expressed in CHO cells assessed as inhibition of OXA-stimulated intracellular calcium mobilization after 30 mins ...				Bioorg Med Chem Lett 22: 3890-4 (2012) Article DOI: 10.1016/j.bmcl.2012.04.122 BindingDB Entry DOI: 10.7270/Q2M046GG
					More data for this Ligand-Target Pair
Orexin receptor type 2 (Homo sapiens (Human))	BDBM50384424 (CHEMBL2031486 | US9896452, Example 124) Show SMILES C[C@@H]1CCCN([C@@H]1CNC(=O)c1cccc2oc(C)cc12)C(=O)c1nc(C)sc1-c1ccccc1 |r| Show InChI InChI=1S/C28H29N3O3S/c1-17-9-8-14-31(28(33)25-26(35-19(3)30-25)20-10-5-4-6-11-20)23(17)16-29-27(32)21-12-7-13-24-22(21)15-18(2)34-24/h4-7,10-13,15,17,23H,8-9,14,16H2,1-3H3,(H,29,32)/t17-,23-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	US Patent	n/a	n/a	237	n/a	n/a	n/a	n/a	n/a	n/a
University of Mississippi					Assay Description Measurement of [Ca2+]i using a FLIPR: CHO-OX1 or CHO-OX2 cells are seeded into black-walled clear-base 384-well plates (Costar) at a density of 20,00...				J Med Chem 48: 2906-15 (2005) BindingDB Entry DOI: 10.7270/Q22J6F5N
					More data for this Ligand-Target Pair
Orexin receptor type 1 (Homo sapiens (Human))	BDBM50384424 (CHEMBL2031486 | US9896452, Example 124) Show SMILES C[C@@H]1CCCN([C@@H]1CNC(=O)c1cccc2oc(C)cc12)C(=O)c1nc(C)sc1-c1ccccc1 |r| Show InChI InChI=1S/C28H29N3O3S/c1-17-9-8-14-31(28(33)25-26(35-19(3)30-25)20-10-5-4-6-11-20)23(17)16-29-27(32)21-12-7-13-24-22(21)15-18(2)34-24/h4-7,10-13,15,17,23H,8-9,14,16H2,1-3H3,(H,29,32)/t17-,23-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	US Patent	n/a	n/a	15	n/a	n/a	n/a	n/a	n/a	n/a
University of Mississippi					Assay Description Measurement of [Ca2+]i using a FLIPR: CHO-OX1 or CHO-OX2 cells are seeded into black-walled clear-base 384-well plates (Costar) at a density of 20,00...				J Med Chem 48: 2906-15 (2005) BindingDB Entry DOI: 10.7270/Q22J6F5N
					More data for this Ligand-Target Pair
Orexin receptor type 1 (Homo sapiens (Human))	BDBM50384424 (CHEMBL2031486 | US9896452, Example 124) Show SMILES C[C@@H]1CCCN([C@@H]1CNC(=O)c1cccc2oc(C)cc12)C(=O)c1nc(C)sc1-c1ccccc1 |r| Show InChI InChI=1S/C28H29N3O3S/c1-17-9-8-14-31(28(33)25-26(35-19(3)30-25)20-10-5-4-6-11-20)23(17)16-29-27(32)21-12-7-13-24-22(21)15-18(2)34-24/h4-7,10-13,15,17,23H,8-9,14,16H2,1-3H3,(H,29,32)/t17-,23-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	15	n/a	n/a	n/a	n/a	n/a	n/a
Scripps Florida Curated by ChEMBL					Assay Description Antagonist activity at OX1 receptor expressed in CHO cells assessed as inhibition of OXA-stimulated intracellular calcium mobilization after 30 mins ...				Bioorg Med Chem Lett 22: 3890-4 (2012) Article DOI: 10.1016/j.bmcl.2012.04.122 BindingDB Entry DOI: 10.7270/Q2M046GG
					More data for this Ligand-Target Pair