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SMILES: O=C(NCc1cccs1)[C@@H]1CN(CCN1C(=O)[C@@H](CC1CCCCC1)NC1CCCCC1)C(=O)Oc1cccc2CNCCc12

InChI Key: InChIKey=BQQPXRUGEPDQIS-JSOSNVBQSA-N

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 476380   
Target/Host
(Institution)		LigandTarget/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		pHTemp
°C
Coagulation factor XII


(Homo sapiens (Human))		BDBM476380
PNG
(1,2,3,4-tetrahydroisoquinolin-5-yl (3S)-4-(N,3-dic...)
Show SMILES O=C(NCc1cccs1)[C@@H]1CN(CCN1C(=O)[C@@H](CC1CCCCC1)NC1CCCCC1)C(=O)Oc1cccc2CNCCc12 |r|
Show InChI InChI=1S/C35H49N5O4S/c41-33(37-23-28-14-8-20-45-28)31-24-39(35(43)44-32-15-7-11-26-22-36-17-16-29(26)32)18-19-40(31)34(42)30(21-25-9-3-1-4-10-25)38-27-12-5-2-6-13-27/h7-8,11,14-15,20,25,27,30-31,36,38H,1-6,9-10,12-13,16-19,21-24H2,(H,37,41)/t30-,31+/m1/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 4.10n/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)

More data for this
Ligand-Target Pair