BDBM50498569 CHEMBL3609617

SMILES: C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(cc(c1)C(F)(F)F)C(F)(F)F

InChI Key: InChIKey=VUBAEISRKSELTE-OGPKSRJFSA-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 = 50498569   

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))	BDBM50498569 (CHEMBL3609617) Show SMILES C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(cc(c1)C(F)(F)F)C(F)(F)F |r| Show InChI InChI=1S/C34H33F6N5O6/c1-18(44-31(49)26(41)12-19-6-8-24(46)9-7-19)30(48)43-16-29(47)45-28(13-21-15-42-27-5-3-2-4-25(21)27)32(50)51-17-20-10-22(33(35,36)37)14-23(11-20)34(38,39)40/h2-11,14-15,18,26,28,42,46H,12-13,16-17,41H2,1H3,(H,43,48)(H,44,49)(H,45,47)/t18-,26+,28+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia 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
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
Neurokinin 1 receptor (Rattus norvegicus (rat))	BDBM50498569 (CHEMBL3609617) Show SMILES C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(cc(c1)C(F)(F)F)C(F)(F)F |r| Show InChI InChI=1S/C34H33F6N5O6/c1-18(44-31(49)26(41)12-19-6-8-24(46)9-7-19)30(48)43-16-29(47)45-28(13-21-15-42-27-5-3-2-4-25(21)27)32(50)51-17-20-10-22(33(35,36)37)14-23(11-20)34(38,39)40/h2-11,14-15,18,26,28,42,46H,12-13,16-17,41H2,1H3,(H,43,48)(H,44,49)(H,45,47)/t18-,26+,28+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	15	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))	BDBM50498569 (CHEMBL3609617) Show SMILES C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(cc(c1)C(F)(F)F)C(F)(F)F |r| Show InChI InChI=1S/C34H33F6N5O6/c1-18(44-31(49)26(41)12-19-6-8-24(46)9-7-19)30(48)43-16-29(47)45-28(13-21-15-42-27-5-3-2-4-25(21)27)32(50)51-17-20-10-22(33(35,36)37)14-23(11-20)34(38,39)40/h2-11,14-15,18,26,28,42,46H,12-13,16-17,41H2,1H3,(H,43,48)(H,44,49)(H,45,47)/t18-,26+,28+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	49	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))	BDBM50498569 (CHEMBL3609617) Show SMILES C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(cc(c1)C(F)(F)F)C(F)(F)F |r| Show InChI InChI=1S/C34H33F6N5O6/c1-18(44-31(49)26(41)12-19-6-8-24(46)9-7-19)30(48)43-16-29(47)45-28(13-21-15-42-27-5-3-2-4-25(21)27)32(50)51-17-20-10-22(33(35,36)37)14-23(11-20)34(38,39)40/h2-11,14-15,18,26,28,42,46H,12-13,16-17,41H2,1H3,(H,43,48)(H,44,49)(H,45,47)/t18-,26+,28+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	310	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
Mu-type opioid receptor (Rattus norvegicus (rat))	BDBM50498569 (CHEMBL3609617) Show SMILES C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(cc(c1)C(F)(F)F)C(F)(F)F |r| Show InChI InChI=1S/C34H33F6N5O6/c1-18(44-31(49)26(41)12-19-6-8-24(46)9-7-19)30(48)43-16-29(47)45-28(13-21-15-42-27-5-3-2-4-25(21)27)32(50)51-17-20-10-22(33(35,36)37)14-23(11-20)34(38,39)40/h2-11,14-15,18,26,28,42,46H,12-13,16-17,41H2,1H3,(H,43,48)(H,44,49)(H,45,47)/t18-,26+,28+/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	23	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))	BDBM50498569 (CHEMBL3609617) Show SMILES C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(cc(c1)C(F)(F)F)C(F)(F)F |r| Show InChI InChI=1S/C34H33F6N5O6/c1-18(44-31(49)26(41)12-19-6-8-24(46)9-7-19)30(48)43-16-29(47)45-28(13-21-15-42-27-5-3-2-4-25(21)27)32(50)51-17-20-10-22(33(35,36)37)14-23(11-20)34(38,39)40/h2-11,14-15,18,26,28,42,46H,12-13,16-17,41H2,1H3,(H,43,48)(H,44,49)(H,45,47)/t18-,26+,28+/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	280	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)	BDBM50498569 (CHEMBL3609617) Show SMILES C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(cc(c1)C(F)(F)F)C(F)(F)F |r| Show InChI InChI=1S/C34H33F6N5O6/c1-18(44-31(49)26(41)12-19-6-8-24(46)9-7-19)30(48)43-16-29(47)45-28(13-21-15-42-27-5-3-2-4-25(21)27)32(50)51-17-20-10-22(33(35,36)37)14-23(11-20)34(38,39)40/h2-11,14-15,18,26,28,42,46H,12-13,16-17,41H2,1H3,(H,43,48)(H,44,49)(H,45,47)/t18-,26+,28+/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	300	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)	BDBM50498569 (CHEMBL3609617) Show SMILES C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(cc(c1)C(F)(F)F)C(F)(F)F |r| Show InChI InChI=1S/C34H33F6N5O6/c1-18(44-31(49)26(41)12-19-6-8-24(46)9-7-19)30(48)43-16-29(47)45-28(13-21-15-42-27-5-3-2-4-25(21)27)32(50)51-17-20-10-22(33(35,36)37)14-23(11-20)34(38,39)40/h2-11,14-15,18,26,28,42,46H,12-13,16-17,41H2,1H3,(H,43,48)(H,44,49)(H,45,47)/t18-,26+,28+/m1/s1	UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	840	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