Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Coagulation factor XII' and Ligand = 'BDBM476418'   

Target/Host (Institution)	Ligand	Target/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	pH	Temp °C
Coagulation factor XII (Homo sapiens (Human))	BDBM476418 (1-chloronaphthalen-2-yl (3S)-3-{[4- (aminomethyl)-...) Show SMILES COc1cc(CNC(=O)[C@@H]2CN(CCN2C(=O)[C@@H](CCCCNS(C)(=O)=O)NC2CCC3(CCN(Cc4ccccc4)C3)CC2)C(=O)Oc2ccc3ccccc3c2Cl)ccc1CN |r,wU:9.8,wD:17.27,(8.67,5.89,;7.34,5.12,;7.34,3.58,;6,2.81,;6,1.27,;4.67,.5,;3.33,1.27,;2,.5,;2,-1.04,;.67,1.27,;.67,2.81,;-.67,3.58,;-2,2.81,;-2,1.27,;-.67,.5,;-.67,-1.04,;.67,-1.81,;-2,-1.81,;-3.33,-1.04,;-4.67,-1.81,;-6,-1.04,;-7.34,-1.81,;-8.67,-1.04,;-10,-1.81,;-10,-3.35,;-11.34,-1.04,;-10,-.27,;-2,-3.35,;-.67,-4.12,;-.67,-5.66,;.67,-6.43,;2,-5.66,;3.47,-5.18,;4.37,-6.43,;3.47,-7.67,;3.86,-9.16,;2.77,-10.25,;1.29,-9.85,;.2,-10.94,;.6,-12.43,;2.08,-12.82,;3.17,-11.74,;2,-7.2,;2,-4.12,;.67,-3.35,;-.67,5.12,;.67,5.89,;-2,5.89,;-2,7.43,;-.67,8.2,;-.67,9.74,;-2,10.51,;-2,12.05,;-3.33,12.82,;-4.67,12.05,;-4.67,10.51,;-3.33,9.74,;-3.33,8.2,;-4.67,7.43,;7.34,.5,;8.67,1.27,;8.67,2.81,;10,3.58,;11.34,2.81,)| Show InChI InChI=1S/C48H62ClN7O7S/c1-62-43-28-35(15-16-37(43)29-50)30-51-45(57)41-32-55(47(59)63-42-18-17-36-12-6-7-13-39(36)44(42)49)26-27-56(41)46(58)40(14-8-9-24-52-64(2,60)61)53-38-19-21-48(22-20-38)23-25-54(33-48)31-34-10-4-3-5-11-34/h3-7,10-13,15-18,28,38,40-41,52-53H,8-9,14,19-27,29-33,50H2,1-2H3,(H,51,57)/t38?,40-,41+,48?/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	3.70	n/a	n/a	n/a	n/a	n/a	n/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
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