BDBM15817 1:1 mixture of diastereomers::2-[(4-{2-[(4-{[(1S)-1-carboxypentyl]carbamoyl}butyl)carbamoyl]-2-acetamidoethyl}-2-ethylphenyl)amidoformic acid]benzoic acid::oxalyl-aryl-amino benzoic acid-based inhibitor 17
SMILES: CCCC[C@H](NC(=O)CCCCNC(=O)C(Cc1ccc(N(C(=O)C(O)=O)c2ccccc2C(O)=O)c(CC)c1)NC(C)=O)C(O)=O
InChI Key: InChIKey=RHLVQCYCENTGQZ-SKCDSABHSA-N
Data: 3 KI
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 |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Protein-tyrosine phosphatase 1B (Homo sapiens (Human)) | BDBM15817 (1:1 mixture of diastereomers | 2-[(4-{2-[(4-{[(1S)...) | PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | PC cid PC sid UniChem Similars | Article PubMed | 100 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Laboratories Curated by ChEMBL | Assay Description Inhibition of PTP1B | J Med Chem 52: 3159-65 (2009) Article DOI: 10.1021/jm801444x BindingDB Entry DOI: 10.7270/Q2FF3TM8 | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (docked) | ||||||||||||
Protein-Tyrosine Phosphatase 1B (PTP1B) (Homo sapiens (Human)) | BDBM15817 (1:1 mixture of diastereomers | 2-[(4-{2-[(4-{[(1S)...) | PDB MMDB B.MOAD DrugBank GoogleScholar AffyNet | PC cid PC sid UniChem Similars | Article PubMed | 120 | -9.34 | n/a | n/a | n/a | n/a | n/a | 7.5 | 22 |
Abbott Laboratories | Assay Description The phosphatase activity resulted in the formation of the colored product p-nitrophenol, which was continuously monitored at 405 nm every 30 s for 15... | Bioorg Med Chem Lett 13: 1887-90 (2003) Article DOI: 10.1016/S0960-894X(03)00302-0 BindingDB Entry DOI: 10.7270/Q29S1P91 | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (docked) | ||||||||||||
Tyrosine-protein phosphatase non-receptor type 2 (Homo sapiens (Human)) | BDBM15817 (1:1 mixture of diastereomers | 2-[(4-{2-[(4-{[(1S)...) | PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet | PC cid PC sid UniChem Similars | Article PubMed | 240 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Laboratories | Assay Description The phosphatase activity resulted in the formation of the colored product p-nitrophenol, which was continuously monitored at 405 nm every 30 s for 15... | Bioorg Med Chem Lett 13: 1887-90 (2003) Article DOI: 10.1016/S0960-894X(03)00302-0 BindingDB Entry DOI: 10.7270/Q29S1P91 | |||||||||||
More data for this Ligand-Target Pair |