Ligand
Ligand Name:   AC-(D)PHE-PRO-BORO-N-BUTYL-AMIDINO-GLYCINE-OH
Ligand Type:   non-polymer
Ligand ID:   COVPDB698 PubChem:   5288065
Synonym(s):  
  •   q27459289
  • n-acetyl-d-phenylalanyl-n-[(1r,6z)-6-amino-1-(dihydroxyboranyl)-6-iminohexyl]-l-prolinamide
show 1 synonym(s)
DrugBank:   - ChEMBL:   CHEMBL1232229
Canonical SMILES:   CC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCC(N)=N)B(O)O
Standard InChI:   InChI=1S/C22H34BN5O5/c1-15(29)26-17(14-16-8-3-2-4-9-16)22(31)28-13-7-10-18(28)21(30)27-19(23(32)33)11-5-6-12-20(24)25/h2-4,8-9,17-19,32-33H,5-7,10-14H2,1H3,(H3,24,25)(H,26,29)(H,27,30)/t17-,18+,19+/m1/s1
Molecular Formula:   C22H34BN5O5 Mol. Weight:   459.2653 logP:   -0.28203
HBD:   6 HBA:   6
#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) 1LHE DI3 Ki : 0.29 nM PDBBind SHOW