Ligand
Ligand Name:   TRI166
Ligand Type:   non-polymer
Ligand ID:   COVPDB1333 PubChem:   49867709
Synonym(s):  
  •   tri166 (bifunctional boronate inhibitor)
  • q27465673
  • n-propanoyl-d-phenylalanyl-n-[(1r)-4-(carbamimidoylsulfanyl)-1-(dihydroxyboranyl)butyl]-l-prolinamide
show 2 synonym(s)
DrugBank:   - ChEMBL:   CHEMBL1236135
Canonical SMILES:   CCC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCSC(N)=N)B(O)O
Standard InChI:   InChI=1S/C22H34BN5O5S/c1-2-19(29)26-16(14-15-8-4-3-5-9-15)21(31)28-12-6-10-17(28)20(30)27-18(23(32)33)11-7-13-34-22(24)25/h3-5,8-9,16-18,32-33H,2,6-7,10-14H2,1H3,(H3,24,25)(H,26,29)(H,27,30)/t16-,17+,18+/m1/s1
Molecular Formula:   C22H34BN5O5S Mol. Weight:   491.23737 logP:   0.01857
HBD:   6 HBA:   7
#Rotatable Bonds:   12 TPSA:   168.84

Bound Proteins
Protein Name Uniprot ID/ACC Organism PDB ID HET Code Binding Affinity Binding Database Complex Card
Prothrombin P00734 (THRB_HUMAN) Homo sapiens (Human) 1A3B T29
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