BDBM50340078 CHEMBL1762660::SAMPL5, OA-G2::sodium 4-cyanobenzoate
SMILES: [O-]C(=O)c1ccc(cc1)C#N
InChI Key: InChIKey=ADCUEPOHPCPMCE-UHFFFAOYSA-M
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 |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Carbonic anhydrase 2 (Homo sapiens (Human)) | BDBM50340078 (CHEMBL1762660 | SAMPL5, OA-G2 | sodium 4-cyanobenz...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | Purchase CHEMBL PC cid PC sid UniChem Similars | Article PubMed | 6.79E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ degli Studi di Firenze Curated by ChEMBL | Assay Description Inhibition of human cytosolic carbonic anhydrase 2 by stopped flow CO2 hydration assay | Bioorg Med Chem Lett 21: 2521-6 (2011) Article DOI: 10.1016/j.bmcl.2011.02.057 BindingDB Entry DOI: 10.7270/Q2X63N76 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Carbonic anhydrase 1 (Homo sapiens (Human)) | BDBM50340078 (CHEMBL1762660 | SAMPL5, OA-G2 | sodium 4-cyanobenz...) | PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | Purchase CHEMBL PC cid PC sid UniChem Similars | Article PubMed | 6.92E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ degli Studi di Firenze Curated by ChEMBL | Assay Description Inhibition of human cytosolic carbonic anhydrase 1 by stopped flow CO2 hydration assay | Bioorg Med Chem Lett 21: 2521-6 (2011) Article DOI: 10.1016/j.bmcl.2011.02.057 BindingDB Entry DOI: 10.7270/Q2X63N76 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
BDBM197309 (SAMPL5, OAMe | SAMPL5, TEMOA) | BDBM50340078 (CHEMBL1762660 | SAMPL5, OA-G2 | sodium 4-cyanobenz...) | PC cid PC sid UniChem | Purchase CHEMBL PC cid PC sid UniChem Similars | Article PubMed | n/a | n/a | n/a | 2.02E+5 | n/a | n/a | n/a | 11.5 | 4.85 |
Assay Description The NMR experiments were carried out in 10 mM sodium phosphate buffer at a pH of 11.3, while the ITC experiments were performed in 50 mM sodium phosp... | J Comput Aided Mol Des (2016) | ||||||||||||
University of California San Diego | More data for this Ligand-Target Pair | ||||||||||||
BDBM197287 (SAMPL4, OA) | BDBM50340078 (CHEMBL1762660 | SAMPL5, OA-G2 | sodium 4-cyanobenz...) | PC cid PC sid UniChem | Purchase CHEMBL PC cid PC sid UniChem Similars | Article PubMed | n/a | n/a | n/a | 7.63E+5 | n/a | n/a | n/a | 11.5 | 4.85 |
Assay Description The NMR experiments were carried out in 10 mM sodium phosphate buffer at a pH of 11.3, while the ITC experiments were performed in 50 mM sodium phosp... | J Comput Aided Mol Des (2016) | ||||||||||||
University of California San Diego | More data for this Ligand-Target Pair |
Cell (A) | Syringe (B) | Cell Links | Syringe Links | Cell + Syr Links | ΔG° kcal/mole | -TΔS° kcal/mole | ΔH° kcal/mole | log K | pH | Temp °C |
---|---|---|---|---|---|---|---|---|---|---|
BDBM197287 | BDBM50340078 | PC cid PC sid | PC cid PC sid | -4.25 | n/a | n/a | 3.12 | 11.3 | 24.9 | |
University of California San Diego | J Comput Aided Mol Des (2016) | |||||||||
BDBM197309 | BDBM50340078 | PC cid PC sid | PC cid PC sid | -5.04 | n/a | n/a | 3.70 | 11.3 | 24.9 | |
University of California San Diego | J Comput Aided Mol Des (2016) |