BDBM50535334 CHEMBL4467875

SMILES: OC(=O)C(F)(F)F.Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCNc2ccc(CN3CCc4ccccc4C3)cc12

InChI Key: InChIKey=IRHMAVUHRFPBIR-RGJHRIFYSA-N

Data: 3 KI  2 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 5 hits for monomerid = 50535334   

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
Mu-type opioid receptor (Rattus norvegicus (rat))	BDBM50535334 (CHEMBL4467875) Show SMILES OC(=O)C(F)(F)F.Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCNc2ccc(CN3CCc4ccccc4C3)cc12 |r| Show InChI InChI=1S/C30H36N4O2.C2HF3O2/c1-19-13-24(35)14-20(2)25(19)16-27(31)30(36)33-29-9-11-32-28-8-7-21(15-26(28)29)17-34-12-10-22-5-3-4-6-23(22)18-34;3-2(4,5)1(6)7/h3-8,13-15,27,29,32,35H,9-12,16-18,31H2,1-2H3,(H,33,36);(H,6,7)/t27-,29+;/m0./s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.0300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Displacement of [3H]diprenorphine from rat mu opioid receptor expressed in rat C6 cell membranes measured after 1 hr by liquid scintillation counting...				J Med Chem 62: 4193-4203 (2019) Article DOI: 10.1021/acs.jmedchem.9b00378
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Homo sapiens (Human))	BDBM50535334 (CHEMBL4467875) Show SMILES OC(=O)C(F)(F)F.Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCNc2ccc(CN3CCc4ccccc4C3)cc12 |r| Show InChI InChI=1S/C30H36N4O2.C2HF3O2/c1-19-13-24(35)14-20(2)25(19)16-27(31)30(36)33-29-9-11-32-28-8-7-21(15-26(28)29)17-34-12-10-22-5-3-4-6-23(22)18-34;3-2(4,5)1(6)7/h3-8,13-15,27,29,32,35H,9-12,16-18,31H2,1-2H3,(H,33,36);(H,6,7)/t27-,29+;/m0./s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	2.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cell membranes measured after 1 hr by liquid scintillation counti...				J Med Chem 62: 4193-4203 (2019) Article DOI: 10.1021/acs.jmedchem.9b00378
					More data for this Ligand-Target Pair
Opioid receptors; mu & delta (Rattus norvegicus (rat))	BDBM50535334 (CHEMBL4467875) Show SMILES OC(=O)C(F)(F)F.Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCNc2ccc(CN3CCc4ccccc4C3)cc12 |r| Show InChI InChI=1S/C30H36N4O2.C2HF3O2/c1-19-13-24(35)14-20(2)25(19)16-27(31)30(36)33-29-9-11-32-28-8-7-21(15-26(28)29)17-34-12-10-22-5-3-4-6-23(22)18-34;3-2(4,5)1(6)7/h3-8,13-15,27,29,32,35H,9-12,16-18,31H2,1-2H3,(H,33,36);(H,6,7)/t27-,29+;/m0./s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	3.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Displacement of [3H]diprenorphine from rat delta opioid receptor expressed in rat C6 cell membranes measured after 1 hr by liquid scintillation count...				J Med Chem 62: 4193-4203 (2019) Article DOI: 10.1021/acs.jmedchem.9b00378
					More data for this Ligand-Target Pair
Mu-type opioid receptor (Rattus norvegicus (rat))	BDBM50535334 (CHEMBL4467875) Show SMILES OC(=O)C(F)(F)F.Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCNc2ccc(CN3CCc4ccccc4C3)cc12 |r| Show InChI InChI=1S/C30H36N4O2.C2HF3O2/c1-19-13-24(35)14-20(2)25(19)16-27(31)30(36)33-29-9-11-32-28-8-7-21(15-26(28)29)17-34-12-10-22-5-3-4-6-23(22)18-34;3-2(4,5)1(6)7/h3-8,13-15,27,29,32,35H,9-12,16-18,31H2,1-2H3,(H,33,36);(H,6,7)/t27-,29+;/m0./s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	0.400	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Agonist activity at rat mu opioid receptor expressed in rat C6 cell membranes assessed as stimulation of [35S]GTPgammaS binding measured after 1 hr				J Med Chem 62: 4193-4203 (2019) Article DOI: 10.1021/acs.jmedchem.9b00378
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Homo sapiens (Human))	BDBM50535334 (CHEMBL4467875) Show SMILES OC(=O)C(F)(F)F.Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCNc2ccc(CN3CCc4ccccc4C3)cc12 |r| Show InChI InChI=1S/C30H36N4O2.C2HF3O2/c1-19-13-24(35)14-20(2)25(19)16-27(31)30(36)33-29-9-11-32-28-8-7-21(15-26(28)29)17-34-12-10-22-5-3-4-6-23(22)18-34;3-2(4,5)1(6)7/h3-8,13-15,27,29,32,35H,9-12,16-18,31H2,1-2H3,(H,33,36);(H,6,7)/t27-,29+;/m0./s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	90	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Agonist activity at human kappa opioid receptor expressed in CHO cell membranes assessed as stimulation of [35S]GTPgammaS binding measured after 1 hr				J Med Chem 62: 4193-4203 (2019) Article DOI: 10.1021/acs.jmedchem.9b00378
					More data for this Ligand-Target Pair