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PDB code 4HT2

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 2 hits 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 12

  (262/262 = 100%)
(Homo sapiens (Human))
BDBM50429902
PNG
(CHEMBL2333410)
Show SMILES Cc1cc(C)nc(Sc2c(F)c(F)c(c(F)c2F)S(N)(=O)=O)n1
Show InChI InChI=1S/C12H9F4N3O2S2/c1-4-3-5(2)19-12(18-4)22-10-6(13)8(15)11(23(17,20)21)9(16)7(10)14/h3H,1-2H3,(H2,17,20,21)
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B.MOAD
DrugBank
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CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
n/an/an/a 290n/an/an/a7.0n/a



Vilnius University Institute of Biotechnology

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant CA12 at 37 degC and pH 7.0 by thermal shift assay


Bioorg Med Chem 21: 2093-106 (2013)


Article DOI: 10.1016/j.bmc.2013.01.008
BindingDB Entry DOI: 10.7270/Q2PV6MQK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 12

  (262/262 = 100%)
(Homo sapiens (Human))
BDBM50429902
PNG
(CHEMBL2333410)
Show SMILES Cc1cc(C)nc(Sc2c(F)c(F)c(c(F)c2F)S(N)(=O)=O)n1
Show InChI InChI=1S/C12H9F4N3O2S2/c1-4-3-5(2)19-12(18-4)22-10-6(13)8(15)11(23(17,20)21)9(16)7(10)14/h3H,1-2H3,(H2,17,20,21)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
n/an/an/a 150n/an/an/a7.0n/a



Vilnius University Institute of Biotechnology

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant CA12 at 37 degC and pH 7.0 by isothermal titration calorimetry


Bioorg Med Chem 21: 2093-106 (2013)


Article DOI: 10.1016/j.bmc.2013.01.008
BindingDB Entry DOI: 10.7270/Q2PV6MQK
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