Ligand
Ligand Name:   BOROLOG2
Ligand Type:   non-polymer
Ligand ID:   COVPDB1330 PubChem:   49867708
Synonym(s):  
  •   q27465628
  • n-(5-oxopentanoyl)-l-phenylalanyl-n-[(1r)-4,4-dibromo-1-(dihydroxyboranyl)butyl]-l-prolinamide
show 1 synonym(s)
DrugBank:   - ChEMBL:   CHEMBL1236128
Canonical SMILES:   BrC(Br)CC[C@@H](B(O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)CCCC=O)Cc2ccccc2
Standard InChI:   InChI=1S/C23H32BBr2N3O6/c25-20(26)12-11-19(24(34)35)28-22(32)18-9-6-13-29(18)23(33)17(15-16-7-2-1-3-8-16)27-21(31)10-4-5-14-30/h1-3,7-8,14,17-20,34-35H,4-6,9-13,15H2,(H,27,31)(H,28,32)/t17-,18-,19-/m0/s1
Molecular Formula:   C23H32BBr2N3O6 Mol. Weight:   615.0751 logP:   1.467
HBD:   4 HBA:   6
#Rotatable Bonds:   14 TPSA:   136.04

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) 1A3E T16
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