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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 = 'BDBM50031576'   
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))		BDBM50031576
PNG
(CHEMBL3359178)
Show SMILES [Cl-].CN(C)c1ccc2c(-c3ccc(NC(=S)NCCCOc4ccc(cc4)S(N)(=O)=O)cc3C(O)=O)c3ccc(cc3oc2c1)=[N+](C)C |(15.58,,;11.4,-1.72,;10.07,-2.49,;10.07,-4.03,;8.74,-1.72,;7.4,-2.49,;6.07,-1.72,;6.07,-.18,;4.73,.59,;3.4,-.18,;2.07,.59,;.73,-.18,;.73,-1.72,;-.6,-2.49,;-1.93,-1.72,;-1.93,-.18,;-3.27,-2.49,;-4.6,-1.72,;-5.93,-2.49,;-7.27,-1.72,;-8.6,-2.49,;-9.94,-1.72,;-9.94,-.18,;-11.27,.59,;-12.6,-.18,;-12.6,-1.72,;-11.27,-2.49,;-13.94,.59,;-13.17,1.93,;-15.27,1.36,;-14.71,-.74,;2.07,-2.49,;3.4,-1.72,;4.73,-2.49,;4.73,-4.03,;6.27,-2.65,;4.73,2.13,;3.4,2.9,;3.4,4.44,;4.73,5.21,;6.07,4.44,;6.07,2.9,;7.4,2.13,;7.4,.59,;8.74,-.18,;4.73,6.75,;6.07,7.52,;3.4,7.52,)|
Show InChI InChI=1S/C34H35N5O6S2/c1-38(2)22-7-14-27-30(19-22)45-31-20-23(39(3)4)8-15-28(31)32(27)26-13-6-21(18-29(26)33(40)41)37-34(46)36-16-5-17-44-24-9-11-25(12-10-24)47(35,42)43/h6-15,18-20H,5,16-17H2,1-4H3,(H4,35,36,40,41,42,43,46)/p+1
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Article
PubMed
 43n/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