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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Coagulation factor XI' and Ligand = 'BDBM304126'   
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))		BDBM304126
PNG
((R)-trans-4-{[2-{5-[3-chloro-6-(difluoromethoxy)-2...)
Show SMILES O[C@H]1CC[C@H](C[C@@H](C(=O)Nc2ccc(cc2)C(O)=O)c2ccc(c[n+]2[O-])-c2c(F)c(Cl)ccc2OC(F)F)CC1 |r,wU:6.19,1.0,wD:4.4,(-5.33,5.78,;-4,5,;-2.67,5.78,;-1.33,5,;-1.33,3.47,;,2.69,;,1.15,;1.33,.38,;1.33,-1.15,;2.67,1.15,;4,.38,;5.33,1.15,;6.67,.38,;6.67,-1.15,;5.33,-1.93,;4,-1.15,;8,-1.93,;8,-3.47,;9.34,-1.15,;-1.33,.38,;-2.67,1.15,;-4,.38,;-4,-1.15,;-2.67,-1.93,;-1.33,-1.15,;,-1.93,;-5.33,-1.93,;-5.33,-3.47,;-4,-4.24,;-6.67,-4.24,;-6.67,-5.78,;-8,-3.47,;-8,-1.93,;-6.67,-1.16,;-6.67,.38,;-8,1.15,;-8,2.69,;-9.34,.38,;-2.67,2.69,;-4,3.47,)|
Show InChI InChI=1S/C28H26ClF3N2O6/c29-21-10-12-23(40-28(31)32)24(25(21)30)17-5-11-22(34(39)14-17)20(13-15-1-8-19(35)9-2-15)26(36)33-18-6-3-16(4-7-18)27(37)38/h3-7,10-12,14-15,19-20,28,35H,1-2,8-9,13H2,(H,33,36)(H,37,38)/t15-,19-,20-/m1/s1
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PC cid
PC sid
UniChem
US Patent
n/an/a 0.140n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIa can be determined using a relevant purified serine...

US Patent US10143681 (2018)


BindingDB Entry DOI: 10.7270/Q2348NG3
More data for this
Ligand-Target Pair