BDBM476362 US10875851, Example 18::quinazolin-8-yl (3S)-4-(N,3- dicyclohexyl-D-alanyl)-3-[(thiophen- 2-ylmethyl)carbamoyl]piperazine-1- carboxylate

SMILES: O=C(NCc1cccs1)[C@@H]1CN(CCN1C(=O)[C@@H](CC1CCCCC1)NC1CCCCC1)C(=O)Oc1cccc2cncnc12

InChI Key: InChIKey=QEHWIUJXKLFIMB-WDYNHAJCSA-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 = 476362   

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))	BDBM476362 (US10875851, Example 18 | quinazolin-8-yl (3S)-4-(N...) Show SMILES O=C(NCc1cccs1)[C@@H]1CN(CCN1C(=O)[C@@H](CC1CCCCC1)NC1CCCCC1)C(=O)Oc1cccc2cncnc12 |r| Show InChI InChI=1S/C34H44N6O4S/c41-32(36-21-27-14-8-18-45-27)29-22-39(34(43)44-30-15-7-11-25-20-35-23-37-31(25)30)16-17-40(29)33(42)28(19-24-9-3-1-4-10-24)38-26-12-5-2-6-13-26/h7-8,11,14-15,18,20,23-24,26,28-29,38H,1-6,9-10,12-13,16-17,19,21-22H2,(H,36,41)/t28-,29+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	4.5	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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