BDBM21021 Bifunctional Peptide Ligand, 5 (TY005)::CHEMBL389652::H-Tyr-D-Ala-Gly-Phe-Met-Pro-Leu-Trp-O-3,5-Bzl(CF3)2::[3,5-bis(trifluoromethyl)phenyl]methyl (2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-{2-[(2R)-2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]propanamido]acetamido}-3-phenylpropanamido]-4-(methylsulfanyl)butanoyl]pyrrolidin-2-yl]formamido}-4-methylpentanamido]-3-(1H-indol-3-yl)propanoate
SMILES: CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(cc(c1)C(F)(F)F)C(F)(F)F
InChI Key: InChIKey=TWBCIHKYFTWYCV-WXYSSXJFSA-N
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)) | BDBM21021 (Bifunctional Peptide Ligand, 5 (TY005) | CHEMBL389...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | Article PubMed | 0.0820 | 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 expressed in CHO cells | Bioorg Med Chem Lett 23: 4975-8 (2013) Article DOI: 10.1016/j.bmcl.2013.06.065 BindingDB Entry DOI: 10.7270/Q2222W64 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Neurokinin 1 receptor (Homo sapiens (Human)) | BDBM21021 (Bifunctional Peptide Ligand, 5 (TY005) | CHEMBL389...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | Article PubMed | 0.0840 | 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 expressed in CHO cell membrane by liquid scintillation counting | J Med Chem 51: 6334-47 (2008) Article DOI: 10.1021/jm800389v BindingDB Entry DOI: 10.7270/Q26T0MF1 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Neurokinin 1 receptor (Rattus norvegicus (rat)) | BDBM21021 (Bifunctional Peptide Ligand, 5 (TY005) | CHEMBL389...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | Article PubMed | 0.290 | 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 expressed in CHO cells | Bioorg Med Chem Lett 23: 4975-8 (2013) Article DOI: 10.1016/j.bmcl.2013.06.065 BindingDB Entry DOI: 10.7270/Q2222W64 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Neurokinin 1 receptor (Rattus norvegicus (rat)) | BDBM21021 (Bifunctional Peptide Ligand, 5 (TY005) | CHEMBL389...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | Article PubMed | 0.290 | 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 expressed in CHO cell membrane by liquid scintillation counting | J Med Chem 51: 6334-47 (2008) Article DOI: 10.1021/jm800389v BindingDB Entry DOI: 10.7270/Q26T0MF1 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Neurokinin 1 receptor (Rattus norvegicus (rat)) | BDBM21021 (Bifunctional Peptide Ligand, 5 (TY005) | CHEMBL389...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | Article PubMed | 0.290 | -13.0 | n/a | n/a | n/a | n/a | n/a | 7.4 | 25 |
University of Arizona at Tucson | Assay Description Log IC50 values for each test compound were determined from nonlinear regression analysis of data collected from two independent experiments performe... | J Med Chem 50: 2779-86 (2007) Article DOI: 10.1021/jm061369n BindingDB Entry DOI: 10.7270/Q2SF2TG6 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Delta-type opioid receptor (Homo sapiens (Human)) | BDBM21021 (Bifunctional Peptide Ligand, 5 (TY005) | CHEMBL389...) | PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | Article PubMed | 2.80 | -11.7 | n/a | n/a | 2.90 | n/a | n/a | 7.4 | 25 |
University of Arizona at Tucson | Assay Description Log IC50 values for each test compound were determined from nonlinear regression analysis of data collected from two independent experiments performe... | J Med Chem 50: 2779-86 (2007) Article DOI: 10.1021/jm061369n BindingDB Entry DOI: 10.7270/Q2SF2TG6 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Mu-type opioid receptor (Rattus norvegicus (rat)) | BDBM21021 (Bifunctional Peptide Ligand, 5 (TY005) | CHEMBL389...) | PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | Article PubMed | 36 | -10.1 | n/a | n/a | 32 | n/a | n/a | 7.4 | 25 |
University of Arizona at Tucson | Assay Description Log IC50 values for each test compound were determined from nonlinear regression analysis of data collected from two independent experiments performe... | J Med Chem 50: 2779-86 (2007) Article DOI: 10.1021/jm061369n BindingDB Entry DOI: 10.7270/Q2SF2TG6 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Delta-type opioid receptor (MOUSE) | BDBM21021 (Bifunctional Peptide Ligand, 5 (TY005) | CHEMBL389...) | PDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | Article PubMed | n/a | n/a | 22 | 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 ICR mouse vas deferens assessed as inhibition of electrically-stimulated muscle contraction | J Med Chem 51: 6334-47 (2008) Article DOI: 10.1021/jm800389v BindingDB Entry DOI: 10.7270/Q26T0MF1 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Mu-type opioid receptor (Rattus norvegicus (rat)) | BDBM21021 (Bifunctional Peptide Ligand, 5 (TY005) | CHEMBL389...) | PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | Article PubMed | n/a | n/a | n/a | n/a | 32 | n/a | n/a | n/a | n/a |
University of Arizona Curated by ChEMBL | Assay Description Agonist activity at rat mu opioid receptor expressed in mouse HN9.10 cells by [35S]GTPgammaS binding assay | J Med Chem 51: 6334-47 (2008) Article DOI: 10.1021/jm800389v BindingDB Entry DOI: 10.7270/Q26T0MF1 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Delta-type opioid receptor (Homo sapiens (Human)) | BDBM21021 (Bifunctional Peptide Ligand, 5 (TY005) | CHEMBL389...) | PDB 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 | 3.20 | n/a | n/a | n/a | n/a |
University of Arizona Curated by ChEMBL | Assay Description Agonist activity at human delta opioid receptor expressed in mouse HN9.10 cells by [35S]GTPgammaS binding assay | J Med Chem 51: 6334-47 (2008) Article DOI: 10.1021/jm800389v BindingDB Entry DOI: 10.7270/Q26T0MF1 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Mu-type opioid receptor (Rattus norvegicus (rat)) | BDBM21021 (Bifunctional Peptide Ligand, 5 (TY005) | CHEMBL389...) | PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | Article PubMed | n/a | n/a | 79 | 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 expressed in mouse HN9.10 cell membrane by liquid scintillation counting | J Med Chem 51: 6334-47 (2008) Article DOI: 10.1021/jm800389v BindingDB Entry DOI: 10.7270/Q26T0MF1 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Neurokinin 1 receptor (Rattus norvegicus (rat)) | BDBM21021 (Bifunctional Peptide Ligand, 5 (TY005) | CHEMBL389...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | Article PubMed | n/a | n/a | 1 | 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 expressed in CHO cell membrane by liquid scintillation counting | J Med Chem 51: 6334-47 (2008) Article DOI: 10.1021/jm800389v BindingDB Entry DOI: 10.7270/Q26T0MF1 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Mu-type opioid receptor (GUINEA PIG) | BDBM21021 (Bifunctional Peptide Ligand, 5 (TY005) | CHEMBL389...) | UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | Article PubMed | n/a | n/a | 360 | 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 Hartley guinea pig ileum longitudinal muscle with myenteric plexus assessed as inhibition of electrically-s... | J Med Chem 51: 6334-47 (2008) Article DOI: 10.1021/jm800389v BindingDB Entry DOI: 10.7270/Q26T0MF1 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Delta-type opioid receptor (Homo sapiens (Human)) | BDBM21021 (Bifunctional Peptide Ligand, 5 (TY005) | CHEMBL389...) | PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | Article PubMed | n/a | n/a | 6.30 | 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 expressed in mouse HN9.10 cell membrane by liquid scintillation counting | J Med Chem 51: 6334-47 (2008) Article DOI: 10.1021/jm800389v BindingDB Entry DOI: 10.7270/Q26T0MF1 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Mu-type opioid receptor (Rattus norvegicus (rat)) | BDBM21021 (Bifunctional Peptide Ligand, 5 (TY005) | CHEMBL389...) | PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | Article PubMed | n/a | n/a | n/a | n/a | 32 | n/a | n/a | n/a | n/a |
University of Arizona Curated by ChEMBL | Assay Description Agonist activity at rat mu opioid receptor expressed in mouse HN9.10 cells by [35S]GTPgammaS binding assay | J Med Chem 51: 6334-47 (2008) Article DOI: 10.1021/jm800389v BindingDB Entry DOI: 10.7270/Q26T0MF1 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Neurokinin 1 receptor (Homo sapiens (Human)) | BDBM21021 (Bifunctional Peptide Ligand, 5 (TY005) | CHEMBL389...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | Article PubMed | n/a | n/a | 0.126 | 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 expressed in CHO cell membrane by liquid scintillation counting | J Med Chem 51: 6334-47 (2008) Article DOI: 10.1021/jm800389v BindingDB Entry DOI: 10.7270/Q26T0MF1 | |||||||||||
More data for this Ligand-Target Pair |