BDBM21012 (2S)-2-{[(2S)-1-[(2S)-2-{2-[(2R)-2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]propanamido]acetamido}-3-phenylpropanoyl]pyrrolidin-2-yl]formamido}-N-[(1S)-1-({[3,5-bis(trifluoromethyl)phenyl]methyl}carbamoyl)-2-(1H-indol-3-yl)ethyl]-4-methylpentanamide::C-terminal modified bifunctional peptide, 5::H-Tyr-D-Ala-Gly-Phe-Pro-Leu-Trp-NH-3,5-Bzl(CF3)2
SMILES: CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(cc(c1)C(F)(F)F)C(F)(F)F
InChI Key: InChIKey=LWOMHJBSXPGKKS-REAJPLCASA-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)) | BDBM21012![]() ((2S)-2-{[(2S)-1-[(2S)-2-{2-[(2R)-2-[(2S)-2-amino-3...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet ![]() | PC cid PC sid UniChem Similars | Article PubMed | 0.600 | 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]SP from recombinant human neurokinin-1 receptor expressed in CHO cells incubated for 20 mins by liquid scintillation counting | J Med Chem 58: 8573-83 (2015) Article DOI: 10.1021/acs.jmedchem.5b01170 BindingDB Entry DOI: 10.7270/Q2VT1W34 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Neurokinin 1 receptor (Homo sapiens (Human)) | BDBM21012![]() ((2S)-2-{[(2S)-1-[(2S)-2-{2-[(2R)-2-[(2S)-2-amino-3...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet ![]() | PC cid PC sid UniChem Similars | Article PubMed | 0.610 | -12.6 | 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 51: 1369-76 (2008) Article DOI: 10.1021/jm070332f BindingDB Entry DOI: 10.7270/Q2X63K7C | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Mu-type opioid receptor (Homo sapiens (Human)) | BDBM21012![]() ((2S)-2-{[(2S)-1-[(2S)-2-{2-[(2R)-2-[(2S)-2-amino-3...) | PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet ![]() | PC cid PC sid UniChem Similars | Article PubMed | 9.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Arizona Curated by ChEMBL | Assay Description Binding affinity to mu opioid receptor (unknown origin) | J Med Chem 58: 8573-83 (2015) Article DOI: 10.1021/acs.jmedchem.5b01170 BindingDB Entry DOI: 10.7270/Q2VT1W34 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Mu-type opioid receptor (Rattus norvegicus (rat)) | BDBM21012![]() ((2S)-2-{[(2S)-1-[(2S)-2-{2-[(2R)-2-[(2S)-2-amino-3...) | PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet ![]() | PC cid PC sid UniChem Similars | Article PubMed | 9.5 | -10.9 | n/a | n/a | 57 | 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 51: 1369-76 (2008) Article DOI: 10.1021/jm070332f BindingDB Entry DOI: 10.7270/Q2X63K7C | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Neurokinin 1 receptor (Rattus norvegicus (rat)) | BDBM21012![]() ((2S)-2-{[(2S)-1-[(2S)-2-{2-[(2R)-2-[(2S)-2-amino-3...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet ![]() | PC cid PC sid UniChem Similars | Article PubMed | 33 | -10.2 | 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 51: 1369-76 (2008) Article DOI: 10.1021/jm070332f BindingDB Entry DOI: 10.7270/Q2X63K7C | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Neurokinin 1 receptor (Rattus norvegicus (rat)) | BDBM21012![]() ((2S)-2-{[(2S)-1-[(2S)-2-{2-[(2R)-2-[(2S)-2-amino-3...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet ![]() | PC cid PC sid UniChem Similars | Article PubMed | 33 | 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]SP from rat neurokinin-1 receptor expressed in CHO cells incubated for 20 mins by liquid scintillation counting | J Med Chem 58: 8573-83 (2015) Article DOI: 10.1021/acs.jmedchem.5b01170 BindingDB Entry DOI: 10.7270/Q2VT1W34 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Delta-type opioid receptor (Homo sapiens (Human)) | BDBM21012![]() ((2S)-2-{[(2S)-1-[(2S)-2-{2-[(2R)-2-[(2S)-2-amino-3...) | PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet ![]() | PC cid PC sid UniChem Similars | Article PubMed | 72 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Arizona Curated by ChEMBL | Assay Description Binding affinity to delta opioid receptor (unknown origin) | J Med Chem 58: 8573-83 (2015) Article DOI: 10.1021/acs.jmedchem.5b01170 BindingDB Entry DOI: 10.7270/Q2VT1W34 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Delta-type opioid receptor (Homo sapiens (Human)) | BDBM21012![]() ((2S)-2-{[(2S)-1-[(2S)-2-{2-[(2R)-2-[(2S)-2-amino-3...) | PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet ![]() | PC cid PC sid UniChem Similars | Article PubMed | 72 | -9.74 | n/a | n/a | 80 | 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 51: 1369-76 (2008) Article DOI: 10.1021/jm070332f BindingDB Entry DOI: 10.7270/Q2X63K7C | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Opioid receptors; mu and delta (MOUSE) | BDBM21012![]() ((2S)-2-{[(2S)-1-[(2S)-2-{2-[(2R)-2-[(2S)-2-amino-3...) | PDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet ![]() | PC cid PC sid UniChem Similars | Article PubMed | n/a | n/a | 45 | 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 isolated vas deferens assessed as inhibition of electrically-stimulated muscle contraction | J Med Chem 58: 8573-83 (2015) Article DOI: 10.1021/acs.jmedchem.5b01170 BindingDB Entry DOI: 10.7270/Q2VT1W34 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Mu-type opioid receptor (GUINEA PIG) | BDBM21012![]() ((2S)-2-{[(2S)-1-[(2S)-2-{2-[(2R)-2-[(2S)-2-amino-3...) | UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet ![]() | PC cid PC sid UniChem Similars | Article PubMed | n/a | n/a | 350 | 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 guniea pig isolated ileum assessed as inhibition of electrically-stimulated muscle contraction | J Med Chem 58: 8573-83 (2015) Article DOI: 10.1021/acs.jmedchem.5b01170 BindingDB Entry DOI: 10.7270/Q2VT1W34 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Delta-type opioid receptor (Homo sapiens (Human)) | BDBM21012![]() ((2S)-2-{[(2S)-1-[(2S)-2-{2-[(2R)-2-[(2S)-2-amino-3...) | PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet ![]() | PC cid PC sid UniChem Similars | Article PubMed | n/a | n/a | 158 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Arizona Curated by ChEMBL | Assay Description Binding affinity to delta opioid receptor (unknown origin) | J Med Chem 58: 8573-83 (2015) Article DOI: 10.1021/acs.jmedchem.5b01170 BindingDB Entry DOI: 10.7270/Q2VT1W34 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Mu-type opioid receptor (Homo sapiens (Human)) | BDBM21012![]() ((2S)-2-{[(2S)-1-[(2S)-2-{2-[(2R)-2-[(2S)-2-amino-3...) | PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet ![]() | PC cid PC sid UniChem Similars | Article PubMed | n/a | n/a | 20 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Arizona Curated by ChEMBL | Assay Description Binding affinity to mu opioid receptor (unknown origin) | J Med Chem 58: 8573-83 (2015) Article DOI: 10.1021/acs.jmedchem.5b01170 BindingDB Entry DOI: 10.7270/Q2VT1W34 | |||||||||||
More data for this Ligand-Target Pair |