BDBM12417 BR17::copper(2+) ion 2-{2-carboxylato-12-[(4-sulfamoylphenyl)formamido]-1,7,10-trioxa-4-azadodec-1-en-4-yl}acetate
SMILES: NS(=O)(=O)c1ccc(cc1)C(=O)NCCOCCOCCN(CC([O-])=O)CC([O-])=O
InChI Key: InChIKey=WDYBZRCUDQIYST-UHFFFAOYSA-L
Data: 2 Kd
PDB links: 1 PDB ID contains this monomer as substructures. 2 PDB IDs contain 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)) | BDBM12417 (BR17 | copper(2+) ion 2-{2-carboxylato-12-[(4-sulf...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | PC cid PC sid UniChem Similars | Article PubMed | n/a | n/a | n/a | 27 | n/a | n/a | n/a | 7.0 | 25 |
University of Pennsylvania | Assay Description The dissociation constant of the hCA and inhibitor complex was determined by competitive displacement of a fixed concentration of dansylamide by incr... | J Am Chem Soc 128: 3011-8 (2006) Article DOI: 10.1021/ja057257n BindingDB Entry DOI: 10.7270/Q2RR1WGF | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (docked) | ||||||||||||
Carbonic anhydrase 1 (Homo sapiens (Human)) | BDBM12417 (BR17 | copper(2+) ion 2-{2-carboxylato-12-[(4-sulf...) | 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 | n/a | n/a | n/a | 230 | n/a | n/a | n/a | 7.0 | 25 |
University of Pennsylvania | Assay Description The dissociation constant of the hCA and inhibitor complex was determined by competitive displacement of a fixed concentration of dansylamide by incr... | J Am Chem Soc 128: 3011-8 (2006) Article DOI: 10.1021/ja057257n BindingDB Entry DOI: 10.7270/Q2RR1WGF | |||||||||||
More data for this Ligand-Target Pair |