BDBM11626 β-CA inhibitor, 2::2-N-(4-amino-3-bromo-5-fluorobenzene)-1,3,4-thiadiazole-2,5-disulfonamide::5-{[(4-amino-3-bromo-5-fluorophenyl)sulfonyl]amino}-1,3,4-thiadiazole-2-sulfonamide::aminobenzolamide 19
SMILES: Nc1c(F)cc(cc1Br)S(=O)(=O)Nc1nnc(s1)S(N)(=O)=O
InChI Key: InChIKey=KHBWKBINDOFBGN-UHFFFAOYSA-N
Data: 7 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 |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Carbonic anhydrase 2 (Homo sapiens (Human)) | BDBM11626 (β-CA inhibitor, 2 | 2-N-(4-amino-3-bromo-5-fl...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | PC cid PC sid UniChem Similars | Article PubMed | 0.200 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Agricultural Sciences and Veterinary Medicine | Assay Description An Applied Photophysics stopped-flow instrument has been used for assaying the CA-catalyzed CO2 hydration activity. Phenol red has been used as indic... | J Med Chem 46: 2187-96 (2003) Article DOI: 10.1021/jm021123s BindingDB Entry DOI: 10.7270/Q2XK8CR9 | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (docked) | ||||||||||||
Carbonic anhydrase 1 (Homo sapiens (Human)) | BDBM11626 (β-CA inhibitor, 2 | 2-N-(4-amino-3-bromo-5-fl...) | 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 | 1 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Agricultural Sciences and Veterinary Medicine | Assay Description An Applied Photophysics stopped-flow instrument has been used for assaying the CA-catalyzed CO2 hydration activity. Phenol red has been used as indic... | J Med Chem 46: 2187-96 (2003) Article DOI: 10.1021/jm021123s BindingDB Entry DOI: 10.7270/Q2XK8CR9 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Carbonic Anhydrase IV (Bos taurus (bovine)) | BDBM11626 (β-CA inhibitor, 2 | 2-N-(4-amino-3-bromo-5-fl...) | Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet | PC cid PC sid UniChem Similars | Article PubMed | 1.90 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Agricultural Sciences and Veterinary Medicine | Assay Description An Applied Photophysics stopped-flow instrument has been used for assaying the CA-catalyzed CO2 hydration activity. Phenol red has been used as indic... | J Med Chem 46: 2187-96 (2003) Article DOI: 10.1021/jm021123s BindingDB Entry DOI: 10.7270/Q2XK8CR9 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Carbonic anhydrase 9 (Homo sapiens (Human)) | BDBM11626 (β-CA inhibitor, 2 | 2-N-(4-amino-3-bromo-5-fl...) | 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 | 27 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Agricultural Sciences and Veterinary Medicine | Assay Description An Applied Photophysics stopped-flow instrument has been used for assaying the CA-catalyzed CO2 hydration activity. Phenol red has been used as indic... | J Med Chem 46: 2187-96 (2003) Article DOI: 10.1021/jm021123s BindingDB Entry DOI: 10.7270/Q2XK8CR9 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Carbonic Anhydrase (mtCA 1) (Mycobacterium tuberculosis) | BDBM11626 (β-CA inhibitor, 2 | 2-N-(4-amino-3-bromo-5-fl...) | PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet | PC cid PC sid UniChem Similars | Article PubMed | 140 | -9.34 | n/a | n/a | n/a | n/a | n/a | 8.3 | 25 |
Università degli Studi di Firenze | Assay Description An Applied Photophysics stopped-flow instrument has been used for assaying the CA catalysed CO2 hydration activity [Khalifah et al., J. Biol. Chem., ... | J Enzyme Inhib Med Chem 28: 384-7 (2013) Article DOI: 10.3109/14756366.2011.645539 BindingDB Entry DOI: 10.7270/Q28C9V4F | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
β-Carbonic anhydrase 3 (CA 3) (Mycobacterium tuberculosis) | BDBM11626 (β-CA inhibitor, 2 | 2-N-(4-amino-3-bromo-5-fl...) | UniProtKB/TrEMBL GoogleScholar AffyNet | PC cid PC sid UniChem Similars | Article PubMed | 270 | -8.95 | n/a | n/a | n/a | n/a | n/a | 8.3 | 25 |
Università degli Studi di Firenze | Assay Description An Applied Photophysics stopped-flow instrument has been used for assaying the CA catalysed CO2 hydration activity [Khalifah et al., J. Biol. Chem., ... | J Enzyme Inhib Med Chem 28: 384-7 (2013) Article DOI: 10.3109/14756366.2011.645539 BindingDB Entry DOI: 10.7270/Q28C9V4F | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
β-Carbonic anhydrase 2 (CA 2) (Mycobacterium tuberculosis) | BDBM11626 (β-CA inhibitor, 2 | 2-N-(4-amino-3-bromo-5-fl...) | PDB UniProtKB/SwissProt GoogleScholar AffyNet | PC cid PC sid UniChem Similars | Article PubMed | 430 | -8.68 | n/a | n/a | n/a | n/a | n/a | 8.3 | 25 |
Università degli Studi di Firenze | Assay Description An Applied Photophysics stopped-flow instrument has been used for assaying the CA catalysed CO2 hydration activity [Khalifah et al., J. Biol. Chem., ... | J Enzyme Inhib Med Chem 28: 384-7 (2013) Article DOI: 10.3109/14756366.2011.645539 BindingDB Entry DOI: 10.7270/Q28C9V4F | |||||||||||
More data for this Ligand-Target Pair |