Ligand
Ligand Name:   AC-(D)PHE-PRO-BOROHOMOLYS-OH
Ligand Type:   non-polymer
Ligand ID:   COVPDB699 PubChem:   5288066
Synonym(s):  
  •   db07659
  • q27096879
  • n-acetyl-d-phenylalanyl-n-[(1r)-6-amino-1-(dihydroxyboranyl)hexyl]-l-prolinamide
show 2 synonym(s)
DrugBank:   DB07659 ChEMBL:   CHEMBL1232230
Canonical SMILES:   CC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCCN)B(O)O
Standard InChI:   InChI=1S/C22H35BN4O5/c1-16(28)25-18(15-17-9-4-2-5-10-17)22(30)27-14-8-11-19(27)21(29)26-20(23(31)32)12-6-3-7-13-24/h2,4-5,9-10,18-20,31-32H,3,6-8,11-15,24H2,1H3,(H,25,28)(H,26,29)/t18-,19+,20+/m1/s1
Molecular Formula:   C22H35BN4O5 Mol. Weight:   446.27005 logP:   -0.2593
HBD:   5 HBA:   6
#Rotatable Bonds:   12 TPSA:   144.99

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) 1LHF DI4 Ki : 8.1 nM PDBBind SHOW