BDBM476434 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 90

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 = 476434   

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))	BDBM476434 (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,wD:7.7,(-9.19,-.65,;-7.85,.12,;-7.85,1.66,;-6.52,-.65,;-5.19,.12,;-3.85,-.65,;-2.52,.12,;-1.18,-.65,;-1.18,-2.19,;.15,-2.96,;.15,-4.5,;1.48,-5.27,;2.82,-4.5,;4.28,-4.02,;5.19,-5.27,;4.28,-6.52,;4.68,-8,;3.59,-9.09,;2.1,-8.69,;1.01,-9.78,;1.41,-11.27,;2.9,-11.67,;3.99,-10.58,;2.82,-6.04,;2.82,-2.96,;1.48,-2.19,;.15,.12,;1.48,-.65,;.15,1.66,;-1.18,2.43,;-1.18,3.97,;.15,4.74,;1.48,3.97,;1.48,2.43,;2.82,1.66,;2.82,.12,;4.15,2.43,;5.48,1.66,;6.82,2.43,;6.82,3.97,;8.28,4.45,;9.19,3.2,;8.28,1.95,;.15,6.28,;1.48,7.05,;-1.18,7.05,;-1.18,8.59,;.15,9.36,;.15,10.9,;-1.18,11.67,;-2.52,10.9,;-2.52,9.36,;-3.85,8.59,)| 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	0.700	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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