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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 = 'BDBM50490457'   
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))		BDBM50490457
PNG
(CHEMBL2325980)
Show SMILES CCN([C@H]1C[C@H](C)S(=O)(=O)C2SC(=CC12)S(N)(=O)=O)C(=O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(=O)OC(C)C |r,c:12|
Show InChI InChI=1S/C28H44N2O9S3/c1-5-30(22-14-18(4)41(35,36)28-21(22)15-27(40-28)42(29,37)38)25(33)13-12-20-19(23(31)16-24(20)32)10-8-6-7-9-11-26(34)39-17(2)3/h6,8,12-13,15,17-24,28,31-32H,5,7,9-11,14,16H2,1-4H3,(H2,29,37,38)/b8-6-,13-12+/t18-,19+,20+,21?,22-,23-,24+,28?/m0/s1
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 50n/an/an/an/an/an/an/an/a



Theravance, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 2 by dansylamide (DNSA) competition assay

Bioorg Med Chem Lett 23: 939-43 (2013)


Article DOI: 10.1016/j.bmcl.2012.12.058
BindingDB Entry DOI: 10.7270/Q2VM4G54
More data for this
Ligand-Target Pair