BDBM50230139 CHEMBL4105072::US10377763, Example 8

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)c1ccccc1[N+]([O-])=O)ccc3OC

InChI Key: InChIKey=BWAOHASPDHILPO-BOWFPTEESA-N

Data: 1 KI  2 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 3 hits for monomerid = 50230139   

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))	BDBM50230139 (CHEMBL4105072 | US10377763, Example 8) 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)c1ccccc1[N+]([O-])=O)ccc3OC |r,THB:29:9:5.4.6:13| Show InChI InChI=1S/C31H31N3O9S/c1-32(26(35)10-7-19-12-16-42-18-19)22-11-13-31(36)25-17-20-8-9-23(41-2)28-27(20)30(31,29(22)43-28)14-15-33(25)44(39,40)24-6-4-3-5-21(24)34(37)38/h3-10,12,16,18,22,25,29,36H,11,13-15,17H2,1-2H3/b10-7+/t22-,25-,29+,30+,31-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	1.80	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
Orexin receptor type 2 (Homo sapiens (Human))	BDBM50230139 (CHEMBL4105072 | US10377763, Example 8) 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)c1ccccc1[N+]([O-])=O)ccc3OC |r,THB:29:9:5.4.6:13| Show InChI InChI=1S/C31H31N3O9S/c1-32(26(35)10-7-19-12-16-42-18-19)22-11-13-31(36)25-17-20-8-9-23(41-2)28-27(20)30(31,29(22)43-28)14-15-33(25)44(39,40)24-6-4-3-5-21(24)34(37)38/h3-10,12,16,18,22,25,29,36H,11,13-15,17H2,1-2H3/b10-7+/t22-,25-,29+,30+,31-/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	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
UNIVERSITY OF TSUKUBA US Patent					Assay Description The Chinese hamster ovary (CHO) cell lines CHOOX1R and CHOOX2R were established by modifying CHO cells to constantly express the NFAT-luciferase gene...				US Patent US10377763 (2019) BindingDB Entry DOI: 10.7270/Q2FF3VQ1
					More data for this Ligand-Target Pair
Orexin receptor type 1 (Homo sapiens (Human))	BDBM50230139 (CHEMBL4105072 | US10377763, Example 8) 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)c1ccccc1[N+]([O-])=O)ccc3OC |r,THB:29:9:5.4.6:13| Show InChI InChI=1S/C31H31N3O9S/c1-32(26(35)10-7-19-12-16-42-18-19)22-11-13-31(36)25-17-20-8-9-23(41-2)28-27(20)30(31,29(22)43-28)14-15-33(25)44(39,40)24-6-4-3-5-21(24)34(37)38/h3-10,12,16,18,22,25,29,36H,11,13-15,17H2,1-2H3/b10-7+/t22-,25-,29+,30+,31-/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	144	n/a	n/a	n/a	n/a	n/a	n/a
UNIVERSITY OF TSUKUBA US Patent					Assay Description The Chinese hamster ovary (CHO) cell lines CHOOX1R and CHOOX2R were established by modifying CHO cells to constantly express the NFAT-luciferase gene...				US Patent US10377763 (2019) BindingDB Entry DOI: 10.7270/Q2FF3VQ1
					More data for this Ligand-Target Pair