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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 = 'BDBM476479'   
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))		BDBM476479
PNG
((2S)-1-[N2-(2-benzyl-2- azaspiro[4.5]dec-8-yl)-N6,...)
Show SMILES C[C@@H]1N=C(O[C@H]1c1ccccc1)N1CCN([C@@H](C1)C(=O)NCc1cccs1)C(=O)[C@@H](CCCCN(C)C)NC1CCC2(CCN(Cc3ccccc3)C2)CC1 |r,wU:16.20,1.0,wD:5.6,29.40,c:2,(-1.87,8.17,;-1.1,6.83,;-1.57,5.37,;-.33,4.46,;.92,5.37,;.44,6.83,;1.21,8.17,;2.7,7.77,;3.79,8.86,;3.39,10.35,;1.9,10.74,;.81,9.66,;-.33,2.92,;-1.66,2.15,;-1.66,.61,;-.33,-.16,;1.01,.61,;1.01,2.15,;2.34,-.16,;2.34,-1.7,;3.67,.61,;5.01,-.16,;6.49,.24,;7.69,-.73,;8.98,.11,;8.58,1.6,;7.05,1.68,;-.33,-1.7,;1.01,-2.47,;-1.66,-2.47,;-3,-1.7,;-4.33,-2.47,;-5.66,-1.7,;-7,-2.47,;-8.33,-1.7,;-9.66,-2.47,;-8.33,-.16,;-1.66,-4.01,;-.33,-4.78,;-.33,-6.32,;1.01,-7.09,;2.34,-6.32,;2.5,-7.85,;4.01,-8.17,;4.78,-6.83,;6.32,-6.83,;7.09,-8.17,;6.69,-9.66,;7.78,-10.74,;9.26,-10.35,;9.66,-8.86,;8.57,-7.77,;3.75,-5.69,;2.34,-4.78,;1.01,-4.01,)|
Show InChI InChI=1S/C44H61N7O3S/c1-33-40(35-15-8-5-9-16-35)54-43(46-33)50-26-27-51(39(31-50)41(52)45-29-37-17-12-28-55-37)42(53)38(18-10-11-24-48(2)3)47-36-19-21-44(22-20-36)23-25-49(32-44)30-34-13-6-4-7-14-34/h4-9,12-17,28,33,36,38-40,47H,10-11,18-27,29-32H2,1-3H3,(H,45,52)/t33-,36?,38+,39-,40+,44?/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
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PC cid
PC sid
UniChem
US Patent
n/an/a 0.800n/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