BDBM50323869 (S)-1-((4S,7S,13R)-13-((S)-2-amino-3-(4-hydroxyphenyl)propanamido)-7-benzyl-3,3,14,14-tetramethyl-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carbonyl)-N-((S)-1-((S)-1-(3,5-bis(trifluoromethyl)benzylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-ylamino)-4-methyl-1-oxopentan-2-yl)pyrrolidine-2-carboxamide::CHEMBL1214024
SMILES: CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(C)(C)SSC1(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(cc(c1)C(F)(F)F)C(F)(F)F
InChI Key: InChIKey=PVNAJCHBKOKIIB-KKYBWPPWSA-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)) | BDBM50323869 ((S)-1-((4S,7S,13R)-13-((S)-2-amino-3-(4-hydroxyphe...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | Article PubMed | 0.00530 | 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 frome human NK1 receptor | J Med Chem 53: 5491-501 (2010) Article DOI: 10.1021/jm100157m BindingDB Entry DOI: 10.7270/Q21N81BD | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Neurokinin 1 receptor (Homo sapiens (Human)) | BDBM50323869 ((S)-1-((4S,7S,13R)-13-((S)-2-amino-3-(4-hydroxyphe...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | Article PubMed | 0.00530 | 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 frome human NK1 receptor | J Med Chem 53: 5491-501 (2010) Article DOI: 10.1021/jm100157m BindingDB Entry DOI: 10.7270/Q21N81BD | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Neurokinin 2 receptor (Rattus norvegicus (Rat)) | BDBM50323869 ((S)-1-((4S,7S,13R)-13-((S)-2-amino-3-(4-hydroxyphe...) | Reactome pathway UniProtKB/SwissProt GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | Article PubMed | 10 | 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 frome rat NK2 receptor | J Med Chem 53: 5491-501 (2010) Article DOI: 10.1021/jm100157m BindingDB Entry DOI: 10.7270/Q21N81BD | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Mu-type opioid receptor (Rattus norvegicus (rat)) | BDBM50323869 ((S)-1-((4S,7S,13R)-13-((S)-2-amino-3-(4-hydroxyphe...) | PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | Article PubMed | 2.30E+3 | 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 rat mu opioid receptor | J Med Chem 53: 5491-501 (2010) Article DOI: 10.1021/jm100157m BindingDB Entry DOI: 10.7270/Q21N81BD | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Delta-type opioid receptor (Homo sapiens (Human)) | BDBM50323869 ((S)-1-((4S,7S,13R)-13-((S)-2-amino-3-(4-hydroxyphe...) | 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 opioid delta receptor expressed in mouse HN9.10 cells assessed as [35S]GTPgammaS binding | J Med Chem 53: 5491-501 (2010) Article DOI: 10.1021/jm100157m BindingDB Entry DOI: 10.7270/Q21N81BD | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Mu-type opioid receptor (Rattus norvegicus (rat)) | BDBM50323869 ((S)-1-((4S,7S,13R)-13-((S)-2-amino-3-(4-hydroxyphe...) | 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 | 29 | 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 53: 5491-501 (2010) Article DOI: 10.1021/jm100157m BindingDB Entry DOI: 10.7270/Q21N81BD | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Delta-type opioid receptor (MOUSE) | BDBM50323869 ((S)-1-((4S,7S,13R)-13-((S)-2-amino-3-(4-hydroxyphe...) | 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 | 9.60 | 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 53: 5491-501 (2010) Article DOI: 10.1021/jm100157m BindingDB Entry DOI: 10.7270/Q21N81BD | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Neurokinin 2 receptor (Rattus norvegicus (Rat)) | BDBM50323869 ((S)-1-((4S,7S,13R)-13-((S)-2-amino-3-(4-hydroxyphe...) | Reactome pathway UniProtKB/SwissProt GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | Article PubMed | n/a | n/a | 42 | 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 frome rat NK2 receptor | J Med Chem 53: 5491-501 (2010) Article DOI: 10.1021/jm100157m BindingDB Entry DOI: 10.7270/Q21N81BD | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Mu-type opioid receptor (Rattus norvegicus (rat)) | BDBM50323869 ((S)-1-((4S,7S,13R)-13-((S)-2-amino-3-(4-hydroxyphe...) | PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | Article PubMed | n/a | n/a | 4.37E+3 | 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 rat mu opioid receptor | J Med Chem 53: 5491-501 (2010) Article DOI: 10.1021/jm100157m BindingDB Entry DOI: 10.7270/Q21N81BD | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Delta-type opioid receptor (Homo sapiens (Human)) | BDBM50323869 ((S)-1-((4S,7S,13R)-13-((S)-2-amino-3-(4-hydroxyphe...) | 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 | 3.60 | 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 | J Med Chem 53: 5491-501 (2010) Article DOI: 10.1021/jm100157m BindingDB Entry DOI: 10.7270/Q21N81BD | |||||||||||
More data for this Ligand-Target Pair |