BDBM50535346 CHEMBL4454102

SMILES: OC(=O)C(F)(F)F.CC(=O)N1CC[C@@H](NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)c2cc(CN3CCc4ccccc4C3)ccc12

InChI Key: InChIKey=ZIRIXAUZCMGMRO-XCCPJCIBSA-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 = 50535346   

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))	BDBM50535346 (CHEMBL4454102) Show SMILES OC(=O)C(F)(F)F.CC(=O)N1CC[C@@H](NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)c2cc(CN3CCc4ccccc4C3)ccc12 |r| Show InChI InChI=1S/C32H38N4O3.C2HF3O2/c1-20-14-26(38)15-21(2)27(20)17-29(33)32(39)34-30-11-13-36(22(3)37)31-9-8-23(16-28(30)31)18-35-12-10-24-6-4-5-7-25(24)19-35;3-2(4,5)1(6)7/h4-9,14-16,29-30,38H,10-13,17-19,33H2,1-3H3,(H,34,39);(H,6,7)/t29-,30+;/m0./s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.190	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))	BDBM50535346 (CHEMBL4454102) Show SMILES OC(=O)C(F)(F)F.CC(=O)N1CC[C@@H](NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)c2cc(CN3CCc4ccccc4C3)ccc12 |r| Show InChI InChI=1S/C32H38N4O3.C2HF3O2/c1-20-14-26(38)15-21(2)27(20)17-29(33)32(39)34-30-11-13-36(22(3)37)31-9-8-23(16-28(30)31)18-35-12-10-24-6-4-5-7-25(24)19-35;3-2(4,5)1(6)7/h4-9,14-16,29-30,38H,10-13,17-19,33H2,1-3H3,(H,34,39);(H,6,7)/t29-,30+;/m0./s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.780	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))	BDBM50535346 (CHEMBL4454102) Show SMILES OC(=O)C(F)(F)F.CC(=O)N1CC[C@@H](NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)c2cc(CN3CCc4ccccc4C3)ccc12 |r| Show InChI InChI=1S/C32H38N4O3.C2HF3O2/c1-20-14-26(38)15-21(2)27(20)17-29(33)32(39)34-30-11-13-36(22(3)37)31-9-8-23(16-28(30)31)18-35-12-10-24-6-4-5-7-25(24)19-35;3-2(4,5)1(6)7/h4-9,14-16,29-30,38H,10-13,17-19,33H2,1-3H3,(H,34,39);(H,6,7)/t29-,30+;/m0./s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.890	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
Kappa-type opioid receptor (Homo sapiens (Human))	BDBM50535346 (CHEMBL4454102) Show SMILES OC(=O)C(F)(F)F.CC(=O)N1CC[C@@H](NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)c2cc(CN3CCc4ccccc4C3)ccc12 |r| Show InChI InChI=1S/C32H38N4O3.C2HF3O2/c1-20-14-26(38)15-21(2)27(20)17-29(33)32(39)34-30-11-13-36(22(3)37)31-9-8-23(16-28(30)31)18-35-12-10-24-6-4-5-7-25(24)19-35;3-2(4,5)1(6)7/h4-9,14-16,29-30,38H,10-13,17-19,33H2,1-3H3,(H,34,39);(H,6,7)/t29-,30+;/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	190	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
Mu-type opioid receptor (Rattus norvegicus (rat))	BDBM50535346 (CHEMBL4454102) Show SMILES OC(=O)C(F)(F)F.CC(=O)N1CC[C@@H](NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)c2cc(CN3CCc4ccccc4C3)ccc12 |r| Show InChI InChI=1S/C32H38N4O3.C2HF3O2/c1-20-14-26(38)15-21(2)27(20)17-29(33)32(39)34-30-11-13-36(22(3)37)31-9-8-23(16-28(30)31)18-35-12-10-24-6-4-5-7-25(24)19-35;3-2(4,5)1(6)7/h4-9,14-16,29-30,38H,10-13,17-19,33H2,1-3H3,(H,34,39);(H,6,7)/t29-,30+;/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	6	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