Ligand
Ligand Name:   2-(5-BENZYLAMINO-2-METHYLSULFANYL-6-OXO-6H-PYRIMIDIN-1-YL)-N-[4-GUANIDINO-1-(THIAZOLE-2-CARBONYL)-BUTYL]-ACETAMIDE
Ligand Type:   non-polymer
Ligand ID:   COVPDB292 PubChem:   6857697
Synonym(s):  
  •   q27456189
  • 2-[5-(benzylamino)-2-(methylsulfanyl)-6-oxopyrimidin-1(6h)-yl]-n-[(1s)-4-carbamimidamido-1-(1,3-thiazol-2-ylcarbonyl)butyl]acetamide
show 1 synonym(s)
DrugBank:   - ChEMBL:   CHEMBL1230461
Canonical SMILES:   CSc1ncc(NCc2ccccc2)c(=O)n1CC(=O)N[C@@H](CCCNC(N)=N)C(=O)c1nccs1
Standard InChI:   InChI=1S/C23H28N8O3S2/c1-35-23-29-13-17(28-12-15-6-3-2-4-7-15)21(34)31(23)14-18(32)30-16(8-5-9-27-22(24)25)19(33)20-26-10-11-36-20/h2-4,6-7,10-11,13,16,28H,5,8-9,12,14H2,1H3,(H,30,32)(H4,24,25,27)/t16-/m0/s1
Molecular Formula:   C23H28N8O3S2 Mol. Weight:   528.1726 logP:   1.66477
HBD:   5 HBA:   10
#Rotatable Bonds:   13 TPSA:   167.88

Bound Proteins
Protein Name Uniprot ID/ACC Organism PDB ID HET Code Binding Affinity Binding Database Complex Card
Coagulation factor XI P03951 (FA11_HUMAN) Homo sapiens (Human) 1ZTJ 632
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