BDBM50399662 CHEMBL2178338

SMILES: COc1cc(ccn1)C(=O)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5O[C@@H]1[C@]2(CCN3CC1CC1)c45

InChI Key: InChIKey=OBUFHLXWKKVZEG-VFYYNSAKSA-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 = 50399662   

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))	BDBM50399662 (CHEMBL2178338) Show SMILES COc1cc(ccn1)C(=O)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5O[C@@H]1[C@]2(CCN3CC1CC1)c45 |r| Show InChI InChI=1S/C27H31N3O5/c1-34-21-13-17(7-10-28-21)25(32)29-18-6-8-27(33)20-12-16-4-5-19(31)23-22(16)26(27,24(18)35-23)9-11-30(20)14-15-2-3-15/h4-5,7,10,13,15,18,20,24,31,33H,2-3,6,8-9,11-12,14H2,1H3,(H,29,32)/t18-,20-,24+,26+,27-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.460	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Virginia Commonwealth University Curated by ChEMBL					Assay Description Displacement of [3H]DPN from kappa opioid receptor expressed in CHO cells after 1 hr				J Med Chem 55: 10118-29 (2012) Article DOI: 10.1021/jm301247n BindingDB Entry DOI: 10.7270/Q29P32SK
					More data for this Ligand-Target Pair
Mu-type opioid receptor (Homo sapiens (Human))	BDBM50399662 (CHEMBL2178338) Show SMILES COc1cc(ccn1)C(=O)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5O[C@@H]1[C@]2(CCN3CC1CC1)c45 |r| Show InChI InChI=1S/C27H31N3O5/c1-34-21-13-17(7-10-28-21)25(32)29-18-6-8-27(33)20-12-16-4-5-19(31)23-22(16)26(27,24(18)35-23)9-11-30(20)14-15-2-3-15/h4-5,7,10,13,15,18,20,24,31,33H,2-3,6,8-9,11-12,14H2,1H3,(H,29,32)/t18-,20-,24+,26+,27-/m1/s1	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.600	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Virginia Commonwealth University Curated by ChEMBL					Assay Description Displacement of [3H]Naloxone from mu opioid receptor expressed in CHO cells after 1 hr				J Med Chem 55: 10118-29 (2012) Article DOI: 10.1021/jm301247n BindingDB Entry DOI: 10.7270/Q29P32SK
					More data for this Ligand-Target Pair
Delta-type opioid receptor (Homo sapiens (Human))	BDBM50399662 (CHEMBL2178338) Show SMILES COc1cc(ccn1)C(=O)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5O[C@@H]1[C@]2(CCN3CC1CC1)c45 |r| Show InChI InChI=1S/C27H31N3O5/c1-34-21-13-17(7-10-28-21)25(32)29-18-6-8-27(33)20-12-16-4-5-19(31)23-22(16)26(27,24(18)35-23)9-11-30(20)14-15-2-3-15/h4-5,7,10,13,15,18,20,24,31,33H,2-3,6,8-9,11-12,14H2,1H3,(H,29,32)/t18-,20-,24+,26+,27-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	160	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Virginia Commonwealth University Curated by ChEMBL					Assay Description Displacement of [3H]NTI from delta opioid receptor expressed in CHO cells after 1 hr				J Med Chem 55: 10118-29 (2012) Article DOI: 10.1021/jm301247n BindingDB Entry DOI: 10.7270/Q29P32SK
					More data for this Ligand-Target Pair
Mu-type opioid receptor (Homo sapiens (Human))	BDBM50399662 (CHEMBL2178338) Show SMILES COc1cc(ccn1)C(=O)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5O[C@@H]1[C@]2(CCN3CC1CC1)c45 |r| Show InChI InChI=1S/C27H31N3O5/c1-34-21-13-17(7-10-28-21)25(32)29-18-6-8-27(33)20-12-16-4-5-19(31)23-22(16)26(27,24(18)35-23)9-11-30(20)14-15-2-3-15/h4-5,7,10,13,15,18,20,24,31,33H,2-3,6,8-9,11-12,14H2,1H3,(H,29,32)/t18-,20-,24+,26+,27-/m1/s1	PDB NCI pathway 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	7.90	n/a	n/a	n/a	n/a
Virginia Commonwealth University Curated by ChEMBL					Assay Description Agonist activity at mu opioid receptor expressed in CHO cells assessed as stimulation of [35S]-GTP-gammaS binding				J Med Chem 55: 10118-29 (2012) Article DOI: 10.1021/jm301247n BindingDB Entry DOI: 10.7270/Q29P32SK
					More data for this Ligand-Target Pair