BDBM50025265 CHEMBL3330671

SMILES: [H][C@@]12CC[C@@]3(C)[C@@H](C[C@H](OC(=O)\C=C\c4ccccc4OC)C(=O)[C@]3([H])[C@@]1(C)C[C@H](OC2=O)c1ccoc1)C(=O)OC

InChI Key: InChIKey=XCRGDYSKZCNCPU-JQYRWUOASA-N

Data: 3 KI  1 EC50

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 = 50025265   

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
Kappa-type opioid receptor (Homo sapiens (Human))	BDBM50025265 (CHEMBL3330671) Show SMILES [H][C@@]12CC[C@@]3(C)[C@@H](C[C@H](OC(=O)\C=C\c4ccccc4OC)C(=O)[C@]3([H])[C@@]1(C)C[C@H](OC2=O)c1ccoc1)C(=O)OC |r| Show InChI InChI=1S/C31H34O9/c1-30-13-11-20-29(35)40-24(19-12-14-38-17-19)16-31(20,2)27(30)26(33)23(15-21(30)28(34)37-4)39-25(32)10-9-18-7-5-6-8-22(18)36-3/h5-10,12,14,17,20-21,23-24,27H,11,13,15-16H2,1-4H3/b10-9+/t20-,21-,23-,24-,27-,30-,31-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	65	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Mississippi Curated by ChEMBL					Assay Description Displacement of [3H]U69593 from kappa opioid receptor (unknown origin) expressed in HEK293T cells after 1.5 hrs by radioligand binding assay				Eur J Med Chem 85: 818-29 (2014) Article DOI: 10.1016/j.ejmech.2014.07.077 BindingDB Entry DOI: 10.7270/Q2VH5QDH
					More data for this Ligand-Target Pair
Delta-type opioid receptor (Homo sapiens (Human))	BDBM50025265 (CHEMBL3330671) Show SMILES [H][C@@]12CC[C@@]3(C)[C@@H](C[C@H](OC(=O)\C=C\c4ccccc4OC)C(=O)[C@]3([H])[C@@]1(C)C[C@H](OC2=O)c1ccoc1)C(=O)OC |r| Show InChI InChI=1S/C31H34O9/c1-30-13-11-20-29(35)40-24(19-12-14-38-17-19)16-31(20,2)27(30)26(33)23(15-21(30)28(34)37-4)39-25(32)10-9-18-7-5-6-8-22(18)36-3/h5-10,12,14,17,20-21,23-24,27H,11,13,15-16H2,1-4H3/b10-9+/t20-,21-,23-,24-,27-,30-,31-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL 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 Mississippi Curated by ChEMBL					Assay Description Displacement of [3H]DADLE from delta opioid receptor (unknown origin) expressed in HEK293T cells after 1.5 hrs by radioligand binding assay				Eur J Med Chem 85: 818-29 (2014) Article DOI: 10.1016/j.ejmech.2014.07.077 BindingDB Entry DOI: 10.7270/Q2VH5QDH
					More data for this Ligand-Target Pair
Mu-type opioid receptor (Homo sapiens (Human))	BDBM50025265 (CHEMBL3330671) Show SMILES [H][C@@]12CC[C@@]3(C)[C@@H](C[C@H](OC(=O)\C=C\c4ccccc4OC)C(=O)[C@]3([H])[C@@]1(C)C[C@H](OC2=O)c1ccoc1)C(=O)OC |r| Show InChI InChI=1S/C31H34O9/c1-30-13-11-20-29(35)40-24(19-12-14-38-17-19)16-31(20,2)27(30)26(33)23(15-21(30)28(34)37-4)39-25(32)10-9-18-7-5-6-8-22(18)36-3/h5-10,12,14,17,20-21,23-24,27H,11,13,15-16H2,1-4H3/b10-9+/t20-,21-,23-,24-,27-,30-,31-/m0/s1	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL 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 Mississippi Curated by ChEMBL					Assay Description Displacement of [3H]DAMGO from mu opioid receptor (unknown origin) expressed in HEK293T cells after 1.5 hrs by radioligand binding assay				Eur J Med Chem 85: 818-29 (2014) Article DOI: 10.1016/j.ejmech.2014.07.077 BindingDB Entry DOI: 10.7270/Q2VH5QDH
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Homo sapiens (Human))	BDBM50025265 (CHEMBL3330671) Show SMILES [H][C@@]12CC[C@@]3(C)[C@@H](C[C@H](OC(=O)\C=C\c4ccccc4OC)C(=O)[C@]3([H])[C@@]1(C)C[C@H](OC2=O)c1ccoc1)C(=O)OC |r| Show InChI InChI=1S/C31H34O9/c1-30-13-11-20-29(35)40-24(19-12-14-38-17-19)16-31(20,2)27(30)26(33)23(15-21(30)28(34)37-4)39-25(32)10-9-18-7-5-6-8-22(18)36-3/h5-10,12,14,17,20-21,23-24,27H,11,13,15-16H2,1-4H3/b10-9+/t20-,21-,23-,24-,27-,30-,31-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	10	n/a	n/a	n/a	n/a
University of Mississippi Curated by ChEMBL					Assay Description Inhibition of human kappa opioid receptor expressed in HEK293T cells assessed as inhibition of cAMP production after 30 mins				Eur J Med Chem 85: 818-29 (2014) Article DOI: 10.1016/j.ejmech.2014.07.077 BindingDB Entry DOI: 10.7270/Q2VH5QDH
					More data for this Ligand-Target Pair