BDBM50498568 CHEMBL3609618

SMILES: C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)OCc1cc(cc(c1)C(F)(F)F)C(F)(F)F

InChI Key: InChIKey=ZASPFNTXFLESNS-PLZPTFKGSA-N

Data: 4 KI  2 IC50  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 8 hits for monomerid = 50498568   

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
Neurokinin 1 receptor (Homo sapiens (Human))	BDBM50498568 (CHEMBL3609618) Show SMILES C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)OCc1cc(cc(c1)C(F)(F)F)C(F)(F)F |r| Show InChI InChI=1S/C32H31F7N4O6/c1-17(42-29(47)25(40)12-18-4-8-24(44)9-5-18)28(46)41-15-27(45)43-26(13-19-2-6-23(33)7-3-19)30(48)49-16-20-10-21(31(34,35)36)14-22(11-20)32(37,38)39/h2-11,14,17,25-26,44H,12-13,15-16,40H2,1H3,(H,41,46)(H,42,47)(H,43,45)/t17-,25+,26+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Arizona Curated by ChEMBL					Assay Description Displacement of [3H]-substance P from human NK1 receptor transfected in CHO cells				Bioorg Med Chem Lett 25: 3716-20 (2015) Article DOI: 10.1016/j.bmcl.2015.06.030 BindingDB Entry DOI: 10.7270/Q2R78J7N
					More data for this Ligand-Target Pair
Mu-type opioid receptor (Rattus norvegicus (rat))	BDBM50498568 (CHEMBL3609618) Show SMILES C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)OCc1cc(cc(c1)C(F)(F)F)C(F)(F)F |r| Show InChI InChI=1S/C32H31F7N4O6/c1-17(42-29(47)25(40)12-18-4-8-24(44)9-5-18)28(46)41-15-27(45)43-26(13-19-2-6-23(33)7-3-19)30(48)49-16-20-10-21(31(34,35)36)14-22(11-20)32(37,38)39/h2-11,14,17,25-26,44H,12-13,15-16,40H2,1H3,(H,41,46)(H,42,47)(H,43,45)/t17-,25+,26+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	3.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Arizona Curated by ChEMBL					Assay Description Displacement of [3H]-DAMGO from rat mu opioid receptor transfected in HN9.10 cells				Bioorg Med Chem Lett 25: 3716-20 (2015) Article DOI: 10.1016/j.bmcl.2015.06.030 BindingDB Entry DOI: 10.7270/Q2R78J7N
					More data for this Ligand-Target Pair
Delta-type opioid receptor (Homo sapiens (Human))	BDBM50498568 (CHEMBL3609618) Show SMILES C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)OCc1cc(cc(c1)C(F)(F)F)C(F)(F)F |r| Show InChI InChI=1S/C32H31F7N4O6/c1-17(42-29(47)25(40)12-18-4-8-24(44)9-5-18)28(46)41-15-27(45)43-26(13-19-2-6-23(33)7-3-19)30(48)49-16-20-10-21(31(34,35)36)14-22(11-20)32(37,38)39/h2-11,14,17,25-26,44H,12-13,15-16,40H2,1H3,(H,41,46)(H,42,47)(H,43,45)/t17-,25+,26+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	56	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Arizona Curated by ChEMBL					Assay Description Displacement of [3H]-DPDPE from human delta opioid receptor transfected in HN9.10 cells				Bioorg Med Chem Lett 25: 3716-20 (2015) Article DOI: 10.1016/j.bmcl.2015.06.030 BindingDB Entry DOI: 10.7270/Q2R78J7N
					More data for this Ligand-Target Pair
Neurokinin 1 receptor (Rattus norvegicus (rat))	BDBM50498568 (CHEMBL3609618) Show SMILES C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)OCc1cc(cc(c1)C(F)(F)F)C(F)(F)F |r| Show InChI InChI=1S/C32H31F7N4O6/c1-17(42-29(47)25(40)12-18-4-8-24(44)9-5-18)28(46)41-15-27(45)43-26(13-19-2-6-23(33)7-3-19)30(48)49-16-20-10-21(31(34,35)36)14-22(11-20)32(37,38)39/h2-11,14,17,25-26,44H,12-13,15-16,40H2,1H3,(H,41,46)(H,42,47)(H,43,45)/t17-,25+,26+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	230	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Arizona Curated by ChEMBL					Assay Description Displacement of [3H]-substance P from rat NK1 receptor transfected in CHO cells				Bioorg Med Chem Lett 25: 3716-20 (2015) Article DOI: 10.1016/j.bmcl.2015.06.030 BindingDB Entry DOI: 10.7270/Q2R78J7N
					More data for this Ligand-Target Pair
Mu-type opioid receptor (Rattus norvegicus (rat))	BDBM50498568 (CHEMBL3609618) Show SMILES C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)OCc1cc(cc(c1)C(F)(F)F)C(F)(F)F |r| Show InChI InChI=1S/C32H31F7N4O6/c1-17(42-29(47)25(40)12-18-4-8-24(44)9-5-18)28(46)41-15-27(45)43-26(13-19-2-6-23(33)7-3-19)30(48)49-16-20-10-21(31(34,35)36)14-22(11-20)32(37,38)39/h2-11,14,17,25-26,44H,12-13,15-16,40H2,1H3,(H,41,46)(H,42,47)(H,43,45)/t17-,25+,26+/m1/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	7.10	n/a	n/a	n/a	n/a
University of Arizona Curated by ChEMBL					Assay Description Agonist activity at rat mu opioid receptor transfected in HN9.10 cells by [35S]GTPgammaS binding assay				Bioorg Med Chem Lett 25: 3716-20 (2015) Article DOI: 10.1016/j.bmcl.2015.06.030 BindingDB Entry DOI: 10.7270/Q2R78J7N
					More data for this Ligand-Target Pair
Delta-type opioid receptor (Homo sapiens (Human))	BDBM50498568 (CHEMBL3609618) Show SMILES C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)OCc1cc(cc(c1)C(F)(F)F)C(F)(F)F |r| Show InChI InChI=1S/C32H31F7N4O6/c1-17(42-29(47)25(40)12-18-4-8-24(44)9-5-18)28(46)41-15-27(45)43-26(13-19-2-6-23(33)7-3-19)30(48)49-16-20-10-21(31(34,35)36)14-22(11-20)32(37,38)39/h2-11,14,17,25-26,44H,12-13,15-16,40H2,1H3,(H,41,46)(H,42,47)(H,43,45)/t17-,25+,26+/m1/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	6.70	n/a	n/a	n/a	n/a
University of Arizona Curated by ChEMBL					Assay Description Agonist activity at human delta opioid receptor transfected in HN9.10 cells by [35S]GTPgammaS binding assay				Bioorg Med Chem Lett 25: 3716-20 (2015) Article DOI: 10.1016/j.bmcl.2015.06.030 BindingDB Entry DOI: 10.7270/Q2R78J7N
					More data for this Ligand-Target Pair
Opioid receptors; mu and delta (MOUSE)	BDBM50498568 (CHEMBL3609618) Show SMILES C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)OCc1cc(cc(c1)C(F)(F)F)C(F)(F)F |r| Show InChI InChI=1S/C32H31F7N4O6/c1-17(42-29(47)25(40)12-18-4-8-24(44)9-5-18)28(46)41-15-27(45)43-26(13-19-2-6-23(33)7-3-19)30(48)49-16-20-10-21(31(34,35)36)14-22(11-20)32(37,38)39/h2-11,14,17,25-26,44H,12-13,15-16,40H2,1H3,(H,41,46)(H,42,47)(H,43,45)/t17-,25+,26+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	180	n/a	n/a	n/a	n/a	n/a	n/a
University of Arizona Curated by ChEMBL					Assay Description Agonist activity at delta opioid receptor in mouse vas deferens assessed as inhibition of electrically-stimulated muscle contraction				Bioorg Med Chem Lett 25: 3716-20 (2015) Article DOI: 10.1016/j.bmcl.2015.06.030 BindingDB Entry DOI: 10.7270/Q2R78J7N
					More data for this Ligand-Target Pair
Mu-type opioid receptor (GUINEA PIG)	BDBM50498568 (CHEMBL3609618) Show SMILES C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)OCc1cc(cc(c1)C(F)(F)F)C(F)(F)F |r| Show InChI InChI=1S/C32H31F7N4O6/c1-17(42-29(47)25(40)12-18-4-8-24(44)9-5-18)28(46)41-15-27(45)43-26(13-19-2-6-23(33)7-3-19)30(48)49-16-20-10-21(31(34,35)36)14-22(11-20)32(37,38)39/h2-11,14,17,25-26,44H,12-13,15-16,40H2,1H3,(H,41,46)(H,42,47)(H,43,45)/t17-,25+,26+/m1/s1	UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	210	n/a	n/a	n/a	n/a	n/a	n/a
University of Arizona Curated by ChEMBL					Assay Description Agonist activity at mu opioid receptor in guinea pig ileum assessed as inhibition of electrically-stimulated muscle contraction				Bioorg Med Chem Lett 25: 3716-20 (2015) Article DOI: 10.1016/j.bmcl.2015.06.030 BindingDB Entry DOI: 10.7270/Q2R78J7N
					More data for this Ligand-Target Pair