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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 = 'BDBM50125366'   
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))		BDBM50125366
PNG
(CHEMBL3623639)
Show SMILES Cc1cc(C)c(c(C)c1)S(=O)(=O)Nc1ccc(cc1)C1C2=C(CC(C)(C)CC2=O)N(C2=C1C(=O)CC(C)(C)C2)c1ccc(cc1)S(N)(=O)=O |c:33,t:22|
Show InChI InChI=1S/C38H43N3O6S2/c1-22-16-23(2)36(24(3)17-22)49(46,47)40-26-10-8-25(9-11-26)33-34-29(18-37(4,5)20-31(34)42)41(27-12-14-28(15-13-27)48(39,44)45)30-19-38(6,7)21-32(43)35(30)33/h8-17,33,40H,18-21H2,1-7H3,(H2,39,44,45)
PDB
MMDB

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PC cid
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UniChem
Article
PubMed
 5.62E+3n/an/an/an/an/an/an/an/a



Dumlupinar University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human carbonic anhydrase 1 expressed in Escherichia coli incubated for 15 mins prior to testing by stopped flow CO2 hydrase...

Bioorg Med Chem 23: 6573-80 (2015)


Article DOI: 10.1016/j.bmc.2015.09.022
BindingDB Entry DOI: 10.7270/Q21Z4668
More data for this
Ligand-Target Pair