Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Coagulation factor XII' and Ligand = 'BDBM476403'   

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))	BDBM476403 (4-(aminomethyl)naphthalen-1-yl (3S)- 4-[N-(2-benzy...) Show SMILES NCc1ccc(OC(=O)N2CCN([C@@H](C2)C(=O)NCc2cccs2)C(=O)[C@@H](CC2CCCCC2)NC2CCC3(CCN(Cc4ccccc4)C3)CC2)c2ccccc12 |r,wU:13.15,wD:26.36,(-1.18,12.82,;-2.52,12.05,;-2.52,10.51,;-1.18,9.74,;-1.18,8.2,;-2.52,7.43,;-2.52,5.89,;-1.18,5.12,;.15,5.89,;-1.18,3.58,;-2.52,2.81,;-2.52,1.27,;-1.18,.5,;.15,1.27,;.15,2.81,;1.48,.5,;1.48,-1.04,;2.82,1.27,;4.15,.5,;5.48,1.27,;6.95,.8,;7.85,2.04,;6.95,3.29,;5.48,2.81,;-1.18,-1.04,;.15,-1.81,;-2.52,-1.81,;-3.85,-1.04,;-5.19,-1.81,;-6.52,-1.04,;-7.85,-1.81,;-7.85,-3.35,;-6.52,-4.12,;-5.19,-3.35,;-2.52,-3.35,;-1.18,-4.12,;-1.18,-5.66,;.15,-6.43,;1.48,-5.66,;2.95,-5.18,;3.85,-6.43,;2.95,-7.67,;3.35,-9.16,;2.26,-10.25,;.77,-9.85,;-.32,-10.94,;.08,-12.43,;1.57,-12.82,;2.66,-11.74,;1.48,-7.2,;1.48,-4.12,;.15,-3.35,;-3.85,8.2,;-5.19,7.43,;-6.52,8.2,;-6.52,9.74,;-5.19,10.51,;-3.85,9.74,)| Show InChI InChI=1S/C47H60N6O4S/c48-29-36-17-18-43(40-16-8-7-15-39(36)40)57-46(56)52-25-26-53(42(32-52)44(54)49-30-38-14-9-27-58-38)45(55)41(28-34-10-3-1-4-11-34)50-37-19-21-47(22-20-37)23-24-51(33-47)31-35-12-5-2-6-13-35/h2,5-9,12-18,27,34,37,41-42,50H,1,3-4,10-11,19-26,28-33,48H2,(H,49,54)/t37?,41-,42+,47?/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	4.60	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
					More data for this Ligand-Target Pair