BDBM50269657 CHEMBL4070275

SMILES: [H][C@]12Cc3ccc(OC)cc3[C@@]3(CCN1S(=O)(=O)c1ccccc1)C[C@@H](CC[C@@]23O)N(C)C(=O)\C=C\c1ccoc1

InChI Key: InChIKey=QYOLBCOBEOPTAE-XYTXDKPASA-N

Data: 3 KI  1 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 = 50269657   

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))	BDBM50269657 (CHEMBL4070275) Show SMILES [H][C@]12Cc3ccc(OC)cc3[C@@]3(CCN1S(=O)(=O)c1ccccc1)C[C@@H](CC[C@@]23O)N(C)C(=O)\C=C\c1ccoc1 |r,THB:15:14:3.10.2:28| Show InChI InChI=1S/C31H34N2O6S/c1-32(29(34)11-8-22-13-17-39-21-22)24-12-14-31(35)28-18-23-9-10-25(38-2)19-27(23)30(31,20-24)15-16-33(28)40(36,37)26-6-4-3-5-7-26/h3-11,13,17,19,21,24,28,35H,12,14-16,18,20H2,1-2H3/b11-8+/t24-,28-,30-,31-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	32	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
International Institute for Integrative Sleep Medicine (WPI-IIIS), University of Tsukuba, 1-1-1 Tennodai, Tsukuba, Ibaraki 305-8575, Japan. 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 27: 4176-4179 (2017) Article DOI: 10.1016/j.bmcl.2017.07.011 BindingDB Entry DOI: 10.7270/Q2HQ42D7
					More data for this Ligand-Target Pair
Orexin receptor type 1 (Homo sapiens (Human))	BDBM50269657 (CHEMBL4070275) Show SMILES [H][C@]12Cc3ccc(OC)cc3[C@@]3(CCN1S(=O)(=O)c1ccccc1)C[C@@H](CC[C@@]23O)N(C)C(=O)\C=C\c1ccoc1 |r,THB:15:14:3.10.2:28| Show InChI InChI=1S/C31H34N2O6S/c1-32(29(34)11-8-22-13-17-39-21-22)24-12-14-31(35)28-18-23-9-10-25(38-2)19-27(23)30(31,20-24)15-16-33(28)40(36,37)26-6-4-3-5-7-26/h3-11,13,17,19,21,24,28,35H,12,14-16,18,20H2,1-2H3/b11-8+/t24-,28-,30-,31-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	32	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 OX1 receptor expressed in CHOK1 cells assessed as inhibition of orexin-A-induced calcium mobilization preincubated for 1...				Bioorg Med Chem 27: 1747-1758 (2019) Article DOI: 10.1016/j.bmc.2019.03.010
					More data for this Ligand-Target Pair
Orexin receptor type 2 (Homo sapiens (Human))	BDBM50269657 (CHEMBL4070275) Show SMILES [H][C@]12Cc3ccc(OC)cc3[C@@]3(CCN1S(=O)(=O)c1ccccc1)C[C@@H](CC[C@@]23O)N(C)C(=O)\C=C\c1ccoc1 |r,THB:15:14:3.10.2:28| Show InChI InChI=1S/C31H34N2O6S/c1-32(29(34)11-8-22-13-17-39-21-22)24-12-14-31(35)28-18-23-9-10-25(38-2)19-27(23)30(31,20-24)15-16-33(28)40(36,37)26-6-4-3-5-7-26/h3-11,13,17,19,21,24,28,35H,12,14-16,18,20H2,1-2H3/b11-8+/t24-,28-,30-,31-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	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 OX2 receptor expressed in CHOK1 cells assessed as inhibition of orexin-A-induced calcium mobilization preincubated for 1...				Bioorg Med Chem 27: 1747-1758 (2019) Article DOI: 10.1016/j.bmc.2019.03.010
					More data for this Ligand-Target Pair
Orexin receptor type 2 (Homo sapiens (Human))	BDBM50269657 (CHEMBL4070275) Show SMILES [H][C@]12Cc3ccc(OC)cc3[C@@]3(CCN1S(=O)(=O)c1ccccc1)C[C@@H](CC[C@@]23O)N(C)C(=O)\C=C\c1ccoc1 |r,THB:15:14:3.10.2:28| Show InChI InChI=1S/C31H34N2O6S/c1-32(29(34)11-8-22-13-17-39-21-22)24-12-14-31(35)28-18-23-9-10-25(38-2)19-27(23)30(31,20-24)15-16-33(28)40(36,37)26-6-4-3-5-7-26/h3-11,13,17,19,21,24,28,35H,12,14-16,18,20H2,1-2H3/b11-8+/t24-,28-,30-,31-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
International Institute for Integrative Sleep Medicine (WPI-IIIS), University of Tsukuba, 1-1-1 Tennodai, Tsukuba, Ibaraki 305-8575, Japan. 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 27: 4176-4179 (2017) Article DOI: 10.1016/j.bmcl.2017.07.011 BindingDB Entry DOI: 10.7270/Q2HQ42D7
					More data for this Ligand-Target Pair