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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Carbonic anhydrase 1' and Ligand = 'BDBM15228'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM15228
PNG
(4-[4-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydro...)
Show SMILES NS(=O)(=O)c1ccc(cc1)-n1cc(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)nn1 |r|
Show InChI InChI=1S/C15H20N4O8S/c16-28(24,25)10-3-1-9(2-4-10)19-5-8(17-18-19)7-26-15-14(23)13(22)12(21)11(6-20)27-15/h1-5,11-15,20-23H,6-7H2,(H2,16,24,25)/t11-,12-,13+,14-,15-/m1/s1
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MMDB

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UniProtKB/SwissProt

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KEGG
PC cid
PC sid
UniChem
Article
PubMed
7n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA1 by stopped flow CO2 hydration assay


J Med Chem 53: 2913-26 (2010)


Article DOI: 10.1021/jm901888x
BindingDB Entry DOI: 10.7270/Q2DN460W
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM15228
PNG
(4-[4-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydro...)
Show SMILES NS(=O)(=O)c1ccc(cc1)-n1cc(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)nn1 |r|
Show InChI InChI=1S/C15H20N4O8S/c16-28(24,25)10-3-1-9(2-4-10)19-5-8(17-18-19)7-26-15-14(23)13(22)12(21)11(6-20)27-15/h1-5,11-15,20-23H,6-7H2,(H2,16,24,25)/t11-,12-,13+,14-,15-/m1/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
KEGG
PC cid
PC sid
UniChem
Article
PubMed
7 -46.5n/an/an/an/an/a7.525



Griffith University



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 50: 1651-7 (2007)


Article DOI: 10.1021/jm061320h
BindingDB Entry DOI: 10.7270/Q2668BFJ
More data for this
Ligand-Target Pair