BDBM11622 β-CA inhibitor, 1::2-N-(4-amino-3-chlorobenzene)-1,3,4-thiadiazole-2,5-disulfonamide::5-(4-Amino-3-chlorobenzenesulfonamido)-1,3,4-thiadiazole-2-sulfonamide::aminobenzolamide 17c
SMILES: Nc1ccc(cc1Cl)S(=O)(=O)Nc1nnc(s1)S(N)(=O)=O
InChI Key: InChIKey=CYGCWJCVIJAEOL-UHFFFAOYSA-N
Data: 7 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 |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Carbonic anhydrase 2 (Homo sapiens (Human)) | BDBM11622 (β-CA inhibitor, 1 | 2-N-(4-amino-3-chlorobenz...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | PC cid PC sid UniChem Similars | Article PubMed | 0.600 | 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 IV (Bos taurus (bovine)) | BDBM11622 (β-CA inhibitor, 1 | 2-N-(4-amino-3-chlorobenz...) | Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet | PC cid PC sid UniChem Similars | Article PubMed | 2.40 | 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 1 (Homo sapiens (Human)) | BDBM11622 (β-CA inhibitor, 1 | 2-N-(4-amino-3-chlorobenz...) | 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 | 2.5 | 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)) | BDBM11622 (β-CA inhibitor, 1 | 2-N-(4-amino-3-chlorobenz...) | 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 | 46 | 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 | |||||||||||||
β-Carbonic anhydrase 3 (CA 3) (Mycobacterium tuberculosis) | BDBM11622 (β-CA inhibitor, 1 | 2-N-(4-amino-3-chlorobenz...) | UniProtKB/TrEMBL GoogleScholar AffyNet | PC cid PC sid UniChem Similars | Article PubMed | 170 | -9.23 | 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 | |||||||||||||
Carbonic Anhydrase (mtCA 1) (Mycobacterium tuberculosis) | BDBM11622 (β-CA inhibitor, 1 | 2-N-(4-amino-3-chlorobenz...) | PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet | PC cid PC sid UniChem Similars | Article PubMed | 290 | -8.91 | 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) | BDBM11622 (β-CA inhibitor, 1 | 2-N-(4-amino-3-chlorobenz...) | PDB UniProtKB/SwissProt GoogleScholar AffyNet | PC cid PC sid UniChem Similars | Article PubMed | 450 | -8.65 | 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 |