Covpdb









Ligand
Ligand Name:   N1-[(1R)-1-(DIHYDROXYBORYL)ETHYL]-N2-[(TERT-BUTOXYCARBONYL)-D-GAMMA-GLUTAMYL]-N6-[(BENZYLOXY)CARBONYL-L-LYSINAMIDE
Ligand Type:   non-polymer
Ligand ID:   COVPDB575 PubChem:   5287824
Synonym(s):  
  •   boc-gamma-d-glu-l-lys(cbz)-d-boroala
  • db04647
  • q27095392
  • n-(tert-butoxycarbonyl)-l-gamma-glutamyl-n~6~-[(benzyloxy)carbonyl]-n-[(1s)-1-(dihydroxyboranyl)ethyl]-l-lysinamide
show 3 synonym(s)
DrugBank:   DB04647 ChEMBL:   CHEMBL1231421
Canonical SMILES:   C[C@@H](NC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)CC[C@H](NC(=O)OC(C)(C)C)C(O)=O)B(O)O
Standard InChI:   InChI=1S/C26H41BN4O10/c1-17(27(38)39)29-22(33)19(12-8-9-15-28-24(36)40-16-18-10-6-5-7-11-18)30-21(32)14-13-20(23(34)35)31-25(37)41-26(2,3)4/h5-7,10-11,17,19-20,38-39H,8-9,12-16H2,1-4H3,(H,28,36)(H,29,33)(H,30,32)(H,31,37)(H,34,35)/t17-,19+,20+/m1/s1
Molecular Formula:   C26H41BN4O10 Mol. Weight:   580.29156 logP:   0.8427
HBD:   7 HBA:   9
#Rotatable Bonds:   16 TPSA:   212.62

Bound Proteins
Protein Name Uniprot ID/ACC Organism PDB ID HET Code Binding Affinity Binding Database Complex Card
D-alanyl-D-alanine carboxypeptidase DacA P0AEB2 (DACA_ECOLI) Escherichia coli (strain K12) 1Z6F BO9 Ki : 13000 nM PDBBind SHOW