Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Coagulation factor XII' and Ligand = 'BDBM476444'   

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))	BDBM476444 (2-chloro-3,4-dimethylphenyl (3S)-4- [N2-(2-benzyl-...) Show SMILES CN(C)CCCC[C@@H](N(C)C1CCC2(CCN(Cc3ccccc3)C2)CC1)C(=O)N1CCN(C[C@H]1C(=O)NCc1cccs1)C(=O)Oc1ccc(C)c(C)c1Cl |r,wU:34.38,wD:7.7,(-9.19,-1.42,;-7.85,-.65,;-7.85,.89,;-6.52,-1.42,;-5.19,-.65,;-3.85,-1.42,;-2.52,-.65,;-1.18,-1.42,;-1.18,-2.96,;-2.52,-3.73,;.15,-3.73,;.15,-5.27,;1.48,-6.04,;2.82,-5.27,;4.28,-4.79,;5.19,-6.04,;4.28,-7.29,;4.68,-8.77,;3.59,-9.86,;2.1,-9.46,;1.01,-10.55,;1.41,-12.04,;2.9,-12.44,;3.99,-11.35,;2.82,-6.81,;2.82,-3.73,;1.48,-2.96,;.15,-.65,;1.48,-1.42,;.15,.89,;-1.18,1.66,;-1.18,3.2,;.15,3.97,;1.48,3.2,;1.48,1.66,;2.82,.89,;2.82,-.65,;4.15,1.66,;5.48,.89,;6.82,1.66,;8.28,1.18,;9.19,2.43,;8.28,3.68,;6.82,3.2,;.15,5.51,;1.48,6.28,;-1.18,6.28,;-1.18,7.82,;.15,8.59,;.15,10.13,;-1.18,10.9,;-1.18,12.44,;-2.52,10.13,;-3.85,10.9,;-2.52,8.59,;-3.85,7.82,)| Show InChI InChI=1S/C44H61ClN6O4S/c1-32-16-17-39(40(45)33(32)2)55-43(54)50-25-26-51(38(30-50)41(52)46-28-36-14-11-27-56-36)42(53)37(15-9-10-23-47(3)4)48(5)35-18-20-44(21-19-35)22-24-49(31-44)29-34-12-7-6-8-13-34/h6-8,11-14,16-17,27,35,37-38H,9-10,15,18-26,28-31H2,1-5H3,(H,46,52)/t35?,37-,38+,44?/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.5	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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