BDBM13971 1:1 racemic mixture::2-({4-[2-acetamido-2-(pentylcarbamoyl)ethyl]-2-ethylphenyl}amidoformic acid)benzoic acid::2-{[4-(2-Acetylamino-2-pentylcarbamoylethyl)-2-ethylphenyl]oxalylamino}benzoic Acid::CHEMBL55799::Oxalylarylaminobenzoic Acid Analog 12b::oxalyl-aryl-amino benzoic acid-based inhibitor 2
SMILES: CCCCCNC(=O)C(Cc1ccc(N(C(=O)C(O)=O)c2ccccc2C(O)=O)c(CC)c1)NC(C)=O
InChI Key: InChIKey=NXIFQDCSZVPVLT-UHFFFAOYSA-N
Data: 5 KI
PDB links: 1 PDB ID contains this monomer as substructures. 1 PDB ID contains inhibitors having a similarity of 90% to this monomer.
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 |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Tyrosine-protein phosphatase non-receptor type 2 (Homo sapiens (Human)) | BDBM13971 (1:1 racemic mixture | 2-({4-[2-acetamido-2-(pentyl...) | PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | Article PubMed | 900 | 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 | |||||||||||||
Tyrosine-protein phosphatase non-receptor type 2 (Homo sapiens (Human)) | BDBM13971 (1:1 racemic mixture | 2-({4-[2-acetamido-2-(pentyl...) | PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | Article PubMed | 900 | 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... | J Med Chem 46: 2093-103 (2003) Article DOI: 10.1021/jm0205696 BindingDB Entry DOI: 10.7270/Q26H4FPH | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Protein-tyrosine phosphatase 1B (Homo sapiens (Human)) | BDBM13971 (1:1 racemic mixture | 2-({4-[2-acetamido-2-(pentyl...) | PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | Article PubMed | 1.20E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Sunesis Pharmaceuticals Inc. Curated by ChEMBL | Assay Description Binding affinity for Protein-tyrosine phosphatase 1B | J Med Chem 47: 3463-82 (2004) Article DOI: 10.1021/jm040031v BindingDB Entry DOI: 10.7270/Q2NC61ZJ | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (docked) | ||||||||||||
Protein-Tyrosine Phosphatase 1B (PTP1B) (Homo sapiens (Human)) | BDBM13971 (1:1 racemic mixture | 2-({4-[2-acetamido-2-(pentyl...) | PDB MMDB B.MOAD DrugBank GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | Article PubMed | 1.20E+3 | 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... | J Med Chem 46: 2093-103 (2003) Article DOI: 10.1021/jm0205696 BindingDB Entry DOI: 10.7270/Q26H4FPH | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (docked) | ||||||||||||
Protein-Tyrosine Phosphatase 1B (PTP1B) (Homo sapiens (Human)) | BDBM13971 (1:1 racemic mixture | 2-({4-[2-acetamido-2-(pentyl...) | PDB MMDB B.MOAD DrugBank GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | Article PubMed | 1.20E+3 | -7.99 | 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) |