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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Coagulation factor XII' and Ligand = 'BDBM476518'   
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 XII


(Homo sapiens (Human))		BDBM476518
PNG
((2S)-1-{N-[4- (aminomethyl)cyclohexyl]-6- piperidi...)
Show SMILES C[C@@H]1N=C(O[C@H]1c1ccccc1)N1CCN([C@@H](C1)C(=O)NCc1cc2cnccc2s1)C(=O)[C@@H](CCCCN1CCCCC1)NC1CCC(CN)CC1 |r,wU:16.20,1.0,wD:5.6,33.49,c:2,(-1.91,7.06,;-1.14,5.73,;-1.62,4.26,;-.37,3.36,;.87,4.26,;.4,5.73,;1.17,7.06,;2.71,7.06,;3.48,8.4,;2.71,9.73,;1.17,9.73,;.4,8.4,;-.37,1.82,;-1.71,1.05,;-1.71,-.49,;-.37,-1.26,;.96,-.49,;.96,1.05,;2.29,-1.26,;2.29,-2.8,;3.63,-.49,;4.96,-1.26,;6.3,-.49,;6.46,1.04,;7.96,1.36,;8.73,2.69,;10.27,2.69,;11.04,1.36,;10.27,.03,;8.73,.03,;7.7,-1.12,;-.37,-2.8,;.96,-3.57,;-1.71,-3.57,;-3.04,-2.8,;-4.37,-3.57,;-5.71,-2.8,;-7.04,-3.57,;-8.38,-2.8,;-8.38,-1.26,;-9.71,-.49,;-11.04,-1.26,;-11.04,-2.8,;-9.71,-3.57,;-1.71,-5.11,;-.37,-5.88,;-.37,-7.42,;.96,-8.19,;2.29,-7.42,;3.63,-8.19,;3.63,-9.73,;2.29,-5.88,;.96,-5.11,)|
Show InChI InChI=1S/C41H58N8O3S/c1-29-38(31-10-4-2-5-11-31)52-41(45-29)48-22-23-49(36(28-48)39(50)44-27-34-24-32-26-43-18-17-37(32)53-34)40(51)35(46-33-15-13-30(25-42)14-16-33)12-6-9-21-47-19-7-3-8-20-47/h2,4-5,10-11,17-18,24,26,29-30,33,35-36,38,46H,3,6-9,12-16,19-23,25,27-28,42H2,1H3,(H,44,50)/t29-,30?,33?,35+,36-,38+/m0/s1
PDB

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PC cid
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US Patent
n/an/a 3n/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 XIIa can be determined using a relevant purified serin...

US Patent US10875851 (2020)


BindingDB Entry DOI: 10.7270/Q2JD50W8
More data for this
Ligand-Target Pair