BDBM50341315 (S)-1-((2S,5S,11R,14S)-14-amino-5-benzyl-2-butyl-15-(4-hydroxy-2,6-dimethylphenyl)-11-methyl-4,7,10,13-tetraoxo-3,6,9,12-tetraazapentadecane)-N-((S)-1-((S)-1-((3,5-bis(trifluoromethyl)benzyl)(methyl)amino)-3-(1H-indol-3-yl)-1-oxopropan-2-ylamino)-4-methyl-1-oxopentan-2-yl)pyrrolidine-2-carboxamide::CHEMBL1766205
SMILES: CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N(C)Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F
InChI Key: InChIKey=TURPYQHVJSEIHN-BAZFYLPPSA-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)) | BDBM50341315 ((S)-1-((2S,5S,11R,14S)-14-amino-5-benzyl-2-butyl-1...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | Article PubMed | 0.210 | 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 | J Med Chem 54: 2029-38 (2011) Article DOI: 10.1021/jm101023r BindingDB Entry DOI: 10.7270/Q2862GRK | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Neurokinin 1 receptor (Homo sapiens (Human)) | BDBM50341315 ((S)-1-((2S,5S,11R,14S)-14-amino-5-benzyl-2-butyl-1...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | Article PubMed | 0.210 | 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 | J Med Chem 54: 2029-38 (2011) Article DOI: 10.1021/jm101023r BindingDB Entry DOI: 10.7270/Q2862GRK | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Delta-type opioid receptor (Homo sapiens (Human)) | BDBM50341315 ((S)-1-((2S,5S,11R,14S)-14-amino-5-benzyl-2-butyl-1...) | PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | Article PubMed | 0.460 | 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 expressed in mouse HN9.10 cells | J Med Chem 54: 2029-38 (2011) Article DOI: 10.1021/jm101023r BindingDB Entry DOI: 10.7270/Q2862GRK | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Mu-type opioid receptor (Rattus norvegicus (rat)) | BDBM50341315 ((S)-1-((2S,5S,11R,14S)-14-amino-5-benzyl-2-butyl-1...) | PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | Article PubMed | 1.80 | 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 expressed in mouse HN9.10 cells | J Med Chem 54: 2029-38 (2011) Article DOI: 10.1021/jm101023r BindingDB Entry DOI: 10.7270/Q2862GRK | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Neurokinin 1 receptor (Rattus norvegicus (rat)) | BDBM50341315 ((S)-1-((2S,5S,11R,14S)-14-amino-5-benzyl-2-butyl-1...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | Article PubMed | 11 | 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 | J Med Chem 54: 2029-38 (2011) Article DOI: 10.1021/jm101023r BindingDB Entry DOI: 10.7270/Q2862GRK | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Neurokinin 1 receptor (Rattus norvegicus (rat)) | BDBM50341315 ((S)-1-((2S,5S,11R,14S)-14-amino-5-benzyl-2-butyl-1...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | Article PubMed | 11 | 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 | J Med Chem 54: 2029-38 (2011) Article DOI: 10.1021/jm101023r BindingDB Entry DOI: 10.7270/Q2862GRK | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Delta-type opioid receptor (Homo sapiens (Human)) | BDBM50341315 ((S)-1-((2S,5S,11R,14S)-14-amino-5-benzyl-2-butyl-1...) | 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 | 2.30 | n/a | n/a | n/a | n/a |
University of Arizona Curated by ChEMBL | Assay Description Agonist activity at human opioid delta receptor expressed in mouse HN9.10 cells assessed as [35S]GTPgammaS binding | J Med Chem 54: 2029-38 (2011) Article DOI: 10.1021/jm101023r BindingDB Entry DOI: 10.7270/Q2862GRK | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Mu-type opioid receptor (Rattus norvegicus (rat)) | BDBM50341315 ((S)-1-((2S,5S,11R,14S)-14-amino-5-benzyl-2-butyl-1...) | 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 | 8 | 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 assessed as [35S]GTPgammaS binding | J Med Chem 54: 2029-38 (2011) Article DOI: 10.1021/jm101023r BindingDB Entry DOI: 10.7270/Q2862GRK | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Mu-type opioid receptor (Rattus norvegicus (rat)) | BDBM50341315 ((S)-1-((2S,5S,11R,14S)-14-amino-5-benzyl-2-butyl-1...) | 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 | 8 | 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 assessed as [35S]GTPgammaS binding | J Med Chem 54: 2029-38 (2011) Article DOI: 10.1021/jm101023r BindingDB Entry DOI: 10.7270/Q2862GRK | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Delta-type opioid receptor (MOUSE) | BDBM50341315 ((S)-1-((2S,5S,11R,14S)-14-amino-5-benzyl-2-butyl-1...) | 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 | 14 | 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 | J Med Chem 54: 2029-38 (2011) Article DOI: 10.1021/jm101023r BindingDB Entry DOI: 10.7270/Q2862GRK | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Mu-type opioid receptor (GUINEA PIG) | BDBM50341315 ((S)-1-((2S,5S,11R,14S)-14-amino-5-benzyl-2-butyl-1...) | UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | Article PubMed | n/a | n/a | 110 | 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 | J Med Chem 54: 2029-38 (2011) Article DOI: 10.1021/jm101023r BindingDB Entry DOI: 10.7270/Q2862GRK | |||||||||||
More data for this Ligand-Target Pair |