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PDB code 3BET

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 1 hit Enzyme Inhibition Constant Data   
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 2

  (259/259 = 100%)
(Homo sapiens (Human))
BDBM50372895
PNG
(CHEMBL408967)
Show SMILES COc1cc2[C@H]3CC[C@]4(C)[C@@H](CC#N)CC[C@H]4[C@@H]3CCc2cc1OS(N)(=O)=O |r|
Show InChI InChI=1S/C21H28N2O4S/c1-21-9-7-15-16(18(21)6-4-14(21)8-10-22)5-3-13-11-20(27-28(23,24)25)19(26-2)12-17(13)15/h11-12,14-16,18H,3-9H2,1-2H3,(H2,23,24,25)/t14-,15+,16-,18+,21-/m1/s1
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Article
PubMed
n/an/a 1.50E+3n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 2


J Med Chem 51: 1295-308 (2008)


Article DOI: 10.1021/jm701319c
BindingDB Entry DOI: 10.7270/Q2M0468S
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)

Search BindingMOAD for More Affinity Data:

* indicates data uncertainty>20%
* 0.9 Tanimoto similarity
Identities from BLAST output