Covpdb









Ligand
Ligand Name:   AC-(D)PHE-PRO-BOROARG-OH
Ligand Type:   non-polymer
Ligand ID:   COVPDB710 PubChem:   122296
Synonym(s):  
  •   dup-714
  • acetylphenylalanyl-prolyl-boroarginine
  • dup 714
  • dup714
  • 130982-43-3
  • chembl290376
  • [(1r)-1-[[(2s)-1-[(2r)-2-acetamido-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-(diaminomethylideneamino)butyl]boronic acid
  • 130982-43-3 (free base)
  • ac-phe-pro-boroarg-oh
  • gtpl8760
  • schembl4454615
  • chebi:42142
  • dtxsid70156826
  • bdbm50288406
  • bdbm50451005
  • l-prolinamide, n-acetyl-d-phenylalanyl-n-(4-((aminoiminomethyl)amino)-1-boronobutyl)-, (s)-
  • q27077128
  • n-acetyl-d-phenylalanyl-n-[(1r)-1-borono-4-carbamimidamidobutyl]-l-prolinamide
  • n-acetyl-d-phenylalanyl-n-[(1r)-4-carbamimidamido-1-(dihydroxyboranyl)butyl]-l-prolinamide
  • ((r)-1-((s)-1-((r)-2-acetamido-3-phenylpropanoyl)pyrrolidine-2-carboxamido)-4-((diaminomethylene)amino)butyl)boronic acid
  • 1-(2-acetylamino-3-phenyl-propionyl)-pyrrolidine-2-carboxylic acid (1-dihydroxyboranyl-4-guanidino-butyl)-amide
show 20 synonym(s)
DrugBank:   - ChEMBL:   CHEMBL290376
Canonical SMILES:   CC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)B(O)O
Standard InChI:   InChI=1S/C21H33BN6O5/c1-14(29)26-16(13-15-7-3-2-4-8-15)20(31)28-12-6-9-17(28)19(30)27-18(22(32)33)10-5-11-25-21(23)24/h2-4,7-8,16-18,32-33H,5-6,9-13H2,1H3,(H,26,29)(H,27,30)(H4,23,24,25)/t16-,17+,18+/m1/s1
Molecular Formula:   C21H33BN6O5 Mol. Weight:   460.26056 logP:   -1.51513
HBD:   7 HBA:   6
#Rotatable Bonds:   11 TPSA:   180.87

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) 1LHC DP7 Ki : 41 nM, Ki : 0.04 nM, Ki : 55 nM BindingDB SHOW