BDBM50230033 CHEMBL4062717::US10377763, Example 34

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(=O)C1CC1)ccc3OC

InChI Key: InChIKey=OZILLMNBXNRGSW-HAEYVOLGSA-N

Data: 4 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 6 hits for monomerid = 50230033   

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))	BDBM50230033 (CHEMBL4062717 | US10377763, Example 34) 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(=O)C1CC1)ccc3OC |r,THB:29:9:5.4.6:13| Show InChI InChI=1S/C29H32N2O6/c1-30(23(32)8-3-17-10-14-36-16-17)20-9-11-29(34)22-15-19-6-7-21(35-2)25-24(19)28(29,26(20)37-25)12-13-31(22)27(33)18-4-5-18/h3,6-8,10,14,16,18,20,22,26,34H,4-5,9,11-13,15H2,1-2H3/b8-3+/t20-,22-,26+,28+,29-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	12	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
Kappa-type opioid receptor (Homo sapiens (Human))	BDBM50230033 (CHEMBL4062717 | US10377763, Example 34) 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(=O)C1CC1)ccc3OC |r,THB:29:9:5.4.6:13| Show InChI InChI=1S/C29H32N2O6/c1-30(23(32)8-3-17-10-14-36-16-17)20-9-11-29(34)22-15-19-6-7-21(35-2)25-24(19)28(29,26(20)37-25)12-13-31(22)27(33)18-4-5-18/h3,6-8,10,14,16,18,20,22,26,34H,4-5,9,11-13,15H2,1-2H3/b8-3+/t20-,22-,26+,28+,29-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	>1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Tsukuba Curated by ChEMBL					Assay Description Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO cell membranes by micro-beta scintillation counting method				J Med Chem 60: 1018-1040 (2017) BindingDB Entry DOI: 10.7270/Q22N54JH
					More data for this Ligand-Target Pair
Delta-type opioid receptor (Homo sapiens (Human))	BDBM50230033 (CHEMBL4062717 | US10377763, Example 34) 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(=O)C1CC1)ccc3OC |r,THB:29:9:5.4.6:13| Show InChI InChI=1S/C29H32N2O6/c1-30(23(32)8-3-17-10-14-36-16-17)20-9-11-29(34)22-15-19-6-7-21(35-2)25-24(19)28(29,26(20)37-25)12-13-31(22)27(33)18-4-5-18/h3,6-8,10,14,16,18,20,22,26,34H,4-5,9,11-13,15H2,1-2H3/b8-3+/t20-,22-,26+,28+,29-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	>1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Tsukuba Curated by ChEMBL					Assay Description Displacement of [3H]DPDPE from human delta opioid receptor expressed in CHO cell membranes by micro-beta scintillation counting method				J Med Chem 60: 1018-1040 (2017) BindingDB Entry DOI: 10.7270/Q22N54JH
					More data for this Ligand-Target Pair
Mu-type opioid receptor (Homo sapiens (Human))	BDBM50230033 (CHEMBL4062717 | US10377763, Example 34) 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(=O)C1CC1)ccc3OC |r,THB:29:9:5.4.6:13| Show InChI InChI=1S/C29H32N2O6/c1-30(23(32)8-3-17-10-14-36-16-17)20-9-11-29(34)22-15-19-6-7-21(35-2)25-24(19)28(29,26(20)37-25)12-13-31(22)27(33)18-4-5-18/h3,6-8,10,14,16,18,20,22,26,34H,4-5,9,11-13,15H2,1-2H3/b8-3+/t20-,22-,26+,28+,29-/m1/s1	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	>1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Tsukuba Curated by ChEMBL					Assay Description Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cell membranes by micro-beta scintillation counting method				J Med Chem 60: 1018-1040 (2017) BindingDB Entry DOI: 10.7270/Q22N54JH
					More data for this Ligand-Target Pair
Orexin receptor type 1 (Homo sapiens (Human))	BDBM50230033 (CHEMBL4062717 | US10377763, Example 34) 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(=O)C1CC1)ccc3OC |r,THB:29:9:5.4.6:13| Show InChI InChI=1S/C29H32N2O6/c1-30(23(32)8-3-17-10-14-36-16-17)20-9-11-29(34)22-15-19-6-7-21(35-2)25-24(19)28(29,26(20)37-25)12-13-31(22)27(33)18-4-5-18/h3,6-8,10,14,16,18,20,22,26,34H,4-5,9,11-13,15H2,1-2H3/b8-3+/t20-,22-,26+,28+,29-/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	259	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 2 (Homo sapiens (Human))	BDBM50230033 (CHEMBL4062717 | US10377763, Example 34) 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(=O)C1CC1)ccc3OC |r,THB:29:9:5.4.6:13| Show InChI InChI=1S/C29H32N2O6/c1-30(23(32)8-3-17-10-14-36-16-17)20-9-11-29(34)22-15-19-6-7-21(35-2)25-24(19)28(29,26(20)37-25)12-13-31(22)27(33)18-4-5-18/h3,6-8,10,14,16,18,20,22,26,34H,4-5,9,11-13,15H2,1-2H3/b8-3+/t20-,22-,26+,28+,29-/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