BDBM13602 6-{4-[2-(1H-1,2,3-benzotriazol-1-yl)-3-{4-[difluoro(phosphono)methyl]phenyl}-2-phenylpropyl]phenyl}-2-methylquinoline-8-phosphonic acid::Aryldifluoromethyl-Phosphonic Acid Inhibitor 9::CHEMBL268526
SMILES: Cc1ccc2cc(cc(c2n1)P(O)(O)=O)-c1ccc(CC(Cc2ccc(cc2)C(F)(F)P(O)(O)=O)(c2ccccc2)n2nnc3ccccc23)cc1
InChI Key: InChIKey=SZXQFEXBARNEFM-UHFFFAOYSA-N
Data: 6 IC50
PDB links: 1 PDB ID matches this monomer. 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 |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Protein-Tyrosine Phosphatase 1B (PTP1B) (Homo sapiens (Human)) | BDBM13602 (6-{4-[2-(1H-1,2,3-benzotriazol-1-yl)-3-{4-[difluor...) | PDB MMDB B.MOAD DrugBank GoogleScholar AffyNet | CHEMBL PC cid PC sid PDB UniChem Patents Similars | PDB Article PubMed | n/a | n/a | 12 | n/a | n/a | n/a | n/a | 6.3 | 22 |
Merck Research Laboratories | Assay Description Hydrolysis of substrate FDP was monitored continuously on a Cytofluor microplate reader with excitation and emission wavelengths set at 440 and 515 ... | Biochemistry 42: 11451-9 (2003) Article DOI: 10.1021/bi035098j BindingDB Entry DOI: 10.7270/Q2HX19XS | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
Tyrosine-protein phosphatase non-receptor type 2 (Homo sapiens (Human)) | BDBM13602 (6-{4-[2-(1H-1,2,3-benzotriazol-1-yl)-3-{4-[difluor...) | PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid PDB UniChem Patents Similars | Article PubMed | n/a | n/a | 20 | n/a | n/a | n/a | n/a | 6.3 | 22 |
Merck Research Laboratories | Assay Description Hydrolysis of substrate FDP was monitored continuously on a Cytofluor microplate reader with excitation and emission wavelengths set at 440 and 515 ... | Biochemistry 42: 11451-9 (2003) Article DOI: 10.1021/bi035098j BindingDB Entry DOI: 10.7270/Q2HX19XS | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Tyrosine-protein phosphatase non-receptor type 2 (Homo sapiens (Human)) | BDBM13602 (6-{4-[2-(1H-1,2,3-benzotriazol-1-yl)-3-{4-[difluor...) | PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid PDB UniChem Patents Similars | Article PubMed | n/a | n/a | 20 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Frosst Centre for Therapeutic Research Curated by ChEMBL | Assay Description Inhibitory activity against T cell protein tyrosine phosphatase | Bioorg Med Chem Lett 14: 1043-8 (2004) Article DOI: 10.1016/j.bmcl.2003.11.076 BindingDB Entry DOI: 10.7270/Q24M9404 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Leukocyte common antigen (Homo sapiens (Human)) | BDBM13602 (6-{4-[2-(1H-1,2,3-benzotriazol-1-yl)-3-{4-[difluor...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet | CHEMBL PC cid PC sid PDB UniChem Patents Similars | Article PubMed | n/a | n/a | 5.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Frosst Centre for Therapeutic Research Curated by ChEMBL | Assay Description Inhibitory activity against CD45 protein-tyrosine phosphatase | Bioorg Med Chem Lett 14: 1043-8 (2004) Article DOI: 10.1016/j.bmcl.2003.11.076 BindingDB Entry DOI: 10.7270/Q24M9404 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Protein-tyrosine phosphatase 1B (Homo sapiens (Human)) | BDBM13602 (6-{4-[2-(1H-1,2,3-benzotriazol-1-yl)-3-{4-[difluor...) | PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid PDB UniChem Patents Similars | PDB Article PubMed | n/a | n/a | 220 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Frosst Centre for Therapeutic Research Curated by ChEMBL | Assay Description Inhibitory activity against Protein tyrosine phosphatase 1B (PTP1B) overexpressed in intact Sf9 cell assay | Bioorg Med Chem Lett 14: 1043-8 (2004) Article DOI: 10.1016/j.bmcl.2003.11.076 BindingDB Entry DOI: 10.7270/Q24M9404 | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
Protein-tyrosine phosphatase 1B (Homo sapiens (Human)) | BDBM13602 (6-{4-[2-(1H-1,2,3-benzotriazol-1-yl)-3-{4-[difluor...) | PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid PDB UniChem Patents Similars | PDB Article PubMed | n/a | n/a | 12 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Frosst Centre for Therapeutic Research Curated by ChEMBL | Assay Description Inhibitory activity against Protein tyrosine phosphatase 1B (PTP1B) overexpressed in intact Sf9 cell assay | Bioorg Med Chem Lett 14: 1043-8 (2004) Article DOI: 10.1016/j.bmcl.2003.11.076 BindingDB Entry DOI: 10.7270/Q24M9404 | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) |