BDBM476439 2-chlorophenyl (3S)-4-[N-(2-benzyl- 2-azaspiro[4.5]dec-8-yl)-6-morpholin- 4-yl-D-norleucyl]-3-[(thiophen-2- ylmethyl)carbamoyl]piperazine-1- carboxylate::US10875851, Example 95

SMILES: Clc1ccccc1OC(=O)N1CCN([C@@H](C1)C(=O)NCc1cccs1)C(=O)[C@@H](CCCCN1CCOCC1)NC1CCC2(CCN(Cc3ccccc3)C2)CC1

InChI Key: InChIKey=CADYTHLGFAEGGL-RSGXDSATSA-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 = 476439   

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))	BDBM476439 (2-chlorophenyl (3S)-4-[N-(2-benzyl- 2-azaspiro[4.5...) Show SMILES Clc1ccccc1OC(=O)N1CCN([C@@H](C1)C(=O)NCc1cccs1)C(=O)[C@@H](CCCCN1CCOCC1)NC1CCC2(CCN(Cc3ccccc3)C2)CC1 |r,wU:14.17,wD:27.41,(5.31,7.9,;3.98,8.67,;3.98,10.21,;2.64,10.98,;1.31,10.21,;1.31,8.67,;2.64,7.9,;2.64,6.36,;1.31,5.59,;-.02,6.36,;1.31,4.05,;-.02,3.28,;-.02,1.74,;1.31,.97,;2.64,1.74,;2.64,3.28,;3.98,.97,;3.98,-.57,;5.31,1.74,;6.65,.97,;7.98,1.74,;7.98,3.28,;9.44,3.75,;10.35,2.51,;9.44,1.26,;1.31,-.57,;2.64,-1.34,;-.02,-1.34,;-1.36,-.57,;-1.36,.97,;-2.69,1.74,;-2.69,3.28,;-4.02,4.05,;-4.02,5.59,;-5.36,6.36,;-6.69,5.59,;-6.69,4.05,;-5.36,3.28,;-.02,-2.88,;-1.36,-3.65,;-1.36,-5.19,;-2.69,-5.96,;-4.02,-5.19,;-5.49,-4.72,;-6.39,-5.96,;-5.49,-7.21,;-5.89,-8.69,;-7.37,-9.09,;-8.46,-8,;-9.95,-8.4,;-10.35,-9.89,;-9.26,-10.98,;-7.77,-10.58,;-4.02,-6.73,;-4.02,-3.65,;-2.69,-2.88,)| Show InChI InChI=1S/C43H57ClN6O5S/c44-36-12-4-5-14-39(36)55-42(53)49-22-23-50(38(31-49)40(51)45-29-35-11-8-28-56-35)41(52)37(13-6-7-20-47-24-26-54-27-25-47)46-34-15-17-43(18-16-34)19-21-48(32-43)30-33-9-2-1-3-10-33/h1-5,8-12,14,28,34,37-38,46H,6-7,13,15-27,29-32H2,(H,45,51)/t34?,37-,38+,43?/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.80	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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