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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Carbonic anhydrase 1' and Ligand = 'BDBM222049'   
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))
BDBM222049
PNG
((3aR,4S,7R,7aS)-2-(4-((E)-3-(m-tolyl)acryloyl)phen...)
Show SMILES Cc1cccc(\C=C\C(=O)c2ccc(cc2)N2C(=O)[C@H]3[C@@H]4C[C@@H](C=C4)[C@H]3C2=O)c1
Show InChI InChI=1S/C25H21NO3/c1-15-3-2-4-16(13-15)5-12-21(27)17-8-10-20(11-9-17)26-24(28)22-18-6-7-19(14-18)23(22)25(26)29/h2-13,18-19,22-23H,14H2,1H3/b12-5+/t18-,19+,22-,23+
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem
Article
PubMed
0.523 -53.0 0.579n/an/an/an/a7.425



Cumhuriyet University



Assay Description
Esterase activity assay was performed based on the method of by Verpoorte et al. [Verpoorte et al., J. Biol. Chem., 242:4221-4229] as described in pr...


Bioorg Chem 70: 118-125 (2017)


Article DOI: 10.1016/j.bioorg.2016.12.001
BindingDB Entry DOI: 10.7270/Q2CF9NZB
More data for this
Ligand-Target Pair