BDBM476422 2-chlorophenyl (3S)-4-[N2-(2-benzyl- 2-azaspiro[4.5]dec-8-yl)-N6,N6- dimethyl-D-lysyl]-3-[(thiophen-2- ylmethyl)carbamoyl]piperazine-1- carboxylate::US10875851, Example 78

SMILES: CN(C)CCCC[C@@H](NC1CCC2(CCN(Cc3ccccc3)C2)CC1)C(=O)N1CCN(C[C@H]1C(=O)NCc1cccs1)C(=O)Oc1ccccc1Cl

InChI Key: InChIKey=LYZOUUZHYAWKLD-QTLAVVGKSA-N

Data: 1 IC50

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 476422   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Coagulation factor XII (Homo sapiens (Human))	BDBM476422 (2-chlorophenyl (3S)-4-[N2-(2-benzyl- 2-azaspiro[4....) Show SMILES CN(C)CCCC[C@@H](NC1CCC2(CCN(Cc3ccccc3)C2)CC1)C(=O)N1CCN(C[C@H]1C(=O)NCc1cccs1)C(=O)Oc1ccccc1Cl |r,wU:33.37,7.7,(-3.36,-9.43,;-2.02,-8.66,;-.69,-9.43,;-2.02,-7.12,;-.69,-6.35,;-.69,-4.81,;.64,-4.04,;.64,-2.5,;-.69,-1.73,;-2.02,-2.5,;-2.02,-4.04,;-3.36,-4.81,;-4.69,-4.04,;-6.15,-3.56,;-7.06,-4.81,;-6.15,-6.05,;-6.55,-7.54,;-8.04,-7.94,;-9.13,-6.85,;-10.62,-7.25,;-11.02,-8.74,;-9.93,-9.82,;-8.44,-9.43,;-4.69,-5.58,;-4.69,-2.5,;-3.36,-1.73,;1.98,-1.73,;3.31,-2.5,;1.98,-.19,;.64,.58,;.64,2.12,;1.98,2.89,;3.31,2.12,;3.31,.58,;4.65,-.19,;4.65,-1.73,;5.98,.58,;7.31,-.19,;8.65,.58,;8.65,2.12,;10.11,2.6,;11.02,1.35,;10.11,.11,;1.98,4.43,;.64,5.2,;3.31,5.2,;3.31,6.74,;1.98,7.51,;1.98,9.05,;3.31,9.82,;4.65,9.05,;4.65,7.51,;5.98,6.74,)| Show InChI InChI=1S/C41H55ClN6O4S/c1-45(2)22-9-8-15-35(44-32-17-19-41(20-18-32)21-23-46(30-41)28-31-11-4-3-5-12-31)39(50)48-25-24-47(40(51)52-37-16-7-6-14-34(37)42)29-36(48)38(49)43-27-33-13-10-26-53-33/h3-7,10-14,16,26,32,35-36,44H,8-9,15,17-25,27-30H2,1-2H3,(H,43,49)/t32?,35-,36+,41?/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.900	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)
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