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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Carbonic anhydrase 2' and Ligand = 'BDBM50031536'   
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


(Homo sapiens (Human))		BDBM50031536
PNG
(CHEMBL3359176)
Show SMILES NS(=O)(=O)c1ccc(OCCCCNC(=S)Nc2ccc(c(c2)C(O)=O)-c2c3ccc(O)cc3oc3cc(=O)ccc23)cc1 |(17.82,-8.72,;16.48,-9.49,;14.94,-9.49,;15.72,-8.15,;16.48,-11.04,;15.14,-11.81,;15.14,-13.35,;16.48,-14.12,;16.48,-15.67,;17.82,-16.44,;17.82,-17.98,;19.15,-18.75,;19.16,-20.29,;20.49,-21.06,;20.52,-22.6,;21.87,-23.34,;19.2,-23.39,;19.23,-24.93,;17.9,-25.74,;17.93,-27.27,;19.28,-28.02,;20.6,-27.22,;20.58,-25.68,;21.95,-27.97,;23.27,-27.18,;20.59,-28.7,;19.3,-29.55,;17.98,-30.34,;16.64,-29.6,;15.33,-30.4,;15.36,-31.93,;14.05,-32.72,;16.7,-32.67,;18.01,-31.88,;19.36,-32.62,;20.67,-31.83,;22.02,-32.57,;23.33,-31.78,;24.67,-32.53,;23.3,-30.25,;21.97,-29.52,;20.64,-30.3,;17.82,-13.34,;17.81,-11.8,)|
Show InChI InChI=1S/C31H27N3O8S2/c32-44(39,40)22-8-6-21(7-9-22)41-14-2-1-13-33-31(43)34-18-3-10-23(26(15-18)30(37)38)29-24-11-4-19(35)16-27(24)42-28-17-20(36)5-12-25(28)29/h3-12,15-17,35H,1-2,13-14H2,(H,37,38)(H2,32,39,40)(H2,33,34,43)
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Article
PubMed
 3.90n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human CA-2 by stopped flow CO2 hydrase assay

J Med Chem 57: 9673-86 (2014)


Article DOI: 10.1021/jm501497m
BindingDB Entry DOI: 10.7270/Q2CR5W08
More data for this
Ligand-Target Pair