BDBM476425 1,2,3,4-tetrahydroisoquinolin-5-yl (3S)-4-[N2-(2-benzyl-2- azaspiro[4.5]dec-8-yl)-N6- (methylsulfonyl)-D-lysyl]-3- [(thiophen-2- ylmethyl)carbamoyl]piperazine-1- carboxylate::US10875851, Example 81

SMILES: CS(=O)(=O)NCCCC[C@@H](NC1CCC2(CCN(Cc3ccccc3)C2)CC1)C(=O)N1CCN(C[C@H]1C(=O)NCc1cccs1)C(=O)Oc1cccc2CNCCc12

InChI Key: InChIKey=XOPBEXNWCHLVKL-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 = 476425   

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))	BDBM476425 (1,2,3,4-tetrahydroisoquinolin-5-yl (3S)-4-[N2-(2-b...) Show SMILES CS(=O)(=O)NCCCC[C@@H](NC1CCC2(CCN(Cc3ccccc3)C2)CC1)C(=O)N1CCN(C[C@H]1C(=O)NCc1cccs1)C(=O)Oc1cccc2CNCCc12 |r,wD:35.39,9.9,(.14,-10.29,;.91,-8.96,;2.24,-9.73,;1.68,-7.62,;-.43,-8.19,;-.43,-6.65,;-1.76,-5.88,;-1.76,-4.34,;-3.09,-3.57,;-3.09,-2.03,;-1.76,-1.26,;-.43,-2.03,;-.43,-3.57,;.91,-4.34,;2.24,-3.57,;2.24,-5.11,;3.7,-5.58,;4.61,-4.34,;6.1,-3.94,;7.19,-5.03,;6.79,-6.52,;7.88,-7.6,;9.36,-7.21,;9.76,-5.72,;8.67,-4.63,;3.7,-3.09,;2.24,-2.03,;.91,-1.26,;-4.43,-1.26,;-5.76,-2.03,;-4.43,.28,;-3.09,1.05,;-3.09,2.59,;-4.43,3.36,;-5.76,2.59,;-5.76,1.05,;-7.1,.28,;-8.43,1.05,;-7.1,-1.26,;-8.43,-2.03,;-8.43,-3.57,;-7.18,-4.47,;-7.66,-5.94,;-9.2,-5.94,;-9.68,-4.47,;-4.43,4.9,;-3.09,5.67,;-5.76,5.67,;-5.76,7.21,;-4.43,7.98,;-4.43,9.52,;-5.76,10.29,;-7.1,9.52,;-8.43,10.29,;-9.76,9.52,;-9.76,7.98,;-8.43,7.21,;-7.1,7.98,)| Show InChI InChI=1S/C43H59N7O6S2/c1-58(54,55)46-21-6-5-13-37(47-34-15-18-43(19-16-34)20-23-48(31-43)29-32-9-3-2-4-10-32)41(52)50-25-24-49(30-38(50)40(51)45-28-35-12-8-26-57-35)42(53)56-39-14-7-11-33-27-44-22-17-36(33)39/h2-4,7-12,14,26,34,37-38,44,46-47H,5-6,13,15-25,27-31H2,1H3,(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	3.40	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)
					More data for this Ligand-Target Pair