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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 = 'BDBM476452'   
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))		BDBM476452
PNG
(2-chloro-3,4-dimethylphenyl (3S)-4- [N2-(2-benzyl-...)
Show SMILES CN(C)CCCC[C@@H](NC1CCC2(CCN(Cc3ccccc3)C2)CC1)C(=O)N1CCN(C[C@H]1C(=O)NCc1cccs1)C(=O)Oc1ccc(C)c(C)c1Cl |r,wU:33.37,wD:7.7,(-6.69,.2,;-6.69,-1.34,;-8.02,-2.11,;-5.36,-2.11,;-4.02,-1.34,;-2.69,-2.11,;-1.36,-1.34,;-.02,-2.11,;-.02,-3.65,;-1.36,-4.42,;-1.36,-5.96,;-2.69,-6.73,;-4.02,-5.96,;-5.49,-5.49,;-6.39,-6.73,;-5.49,-7.98,;-5.89,-9.46,;-7.37,-9.86,;-8.46,-8.77,;-9.95,-9.17,;-10.35,-10.66,;-9.26,-11.75,;-7.77,-11.35,;-4.02,-7.5,;-4.02,-4.42,;-2.69,-3.65,;1.31,-1.34,;2.64,-2.11,;1.31,.2,;-.02,.97,;-.02,2.51,;1.31,3.28,;2.64,2.51,;2.64,.97,;3.98,.2,;3.98,-1.34,;5.31,.97,;6.65,.2,;7.98,.97,;7.98,2.51,;9.44,2.98,;10.35,1.74,;9.44,.49,;1.31,4.82,;2.64,5.59,;-.02,5.59,;-.02,7.13,;1.31,7.9,;1.31,9.44,;-.02,10.21,;-.02,11.75,;-1.36,9.44,;-2.69,10.21,;-1.36,7.9,;-2.69,7.13,)|
Show InChI InChI=1S/C43H59ClN6O4S/c1-31-15-16-38(39(44)32(31)2)54-42(53)49-24-25-50(37(29-49)40(51)45-27-35-13-10-26-55-35)41(52)36(14-8-9-22-47(3)4)46-34-17-19-43(20-18-34)21-23-48(30-43)28-33-11-6-5-7-12-33/h5-7,10-13,15-16,26,34,36-37,46H,8-9,14,17-25,27-30H2,1-4H3,(H,45,51)/t34?,36-,37+,43?/m1/s1
PDB

UniProtKB/SwissProt

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PC cid
PC sid
UniChem
US Patent
n/an/a 0.300n/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