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PubMed code 23316863

Compile data set for download or QSAR
Found 1 hit of Enzyme Inhibition Constant Data   
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
Coagulation factor XI


(Homo sapiens (Human))		BDBM50425968
PNG
(CHEMBL2314388)
Show SMILES Oc1c(OS([O-])(=O)=O)cc(cc1OS([O-])(=O)=O)C(=O)OC[C@H]1O[C@@H](OC(=O)c2cc(OS([O-])(=O)=O)c(O)c(OS([O-])(=O)=O)c2)[C@H](OC(=O)c2cc(OS([O-])(=O)=O)c(O)c(OS([O-])(=O)=O)c2)[C@@H](OC(=O)c2cc(OS([O-])(=O)=O)c(O)c(OS([O-])(=O)=O)c2)[C@@H]1OC(=O)c1cc(OS([O-])(=O)=O)c(O)c(OS([O-])(=O)=O)c1 |r|
Show InChI InChI=1S/C41H32O56S10/c42-28-17(88-98(52,53)54)1-12(2-18(28)89-99(55,56)57)36(47)82-11-27-33(84-37(48)13-3-19(90-100(58,59)60)29(43)20(4-13)91-101(61,62)63)34(85-38(49)14-5-21(92-102(64,65)66)30(44)22(6-14)93-103(67,68)69)35(86-39(50)15-7-23(94-104(70,71)72)31(45)24(8-15)95-105(73,74)75)41(83-27)87-40(51)16-9-25(96-106(76,77)78)32(46)26(10-16)97-107(79,80)81/h1-10,27,33-35,41-46H,11H2,(H,52,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)(H,73,74,75)(H,76,77,78)(H,79,80,81)/p-10/t27-,33-,34+,35-,41+/m1/s1
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n/an/a 551n/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Inhibition of human FXIa assessed as S-2366 hydrolysis after 10 mins by microplate reader analysis

J Med Chem 56: 867-78 (2013)


Article DOI: 10.1021/jm301338q
BindingDB Entry DOI: 10.7270/Q25D8T42
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%