Covpdb









Ligand
Ligand Name:   Fellutamide B
Ligand Type:   non-polymer
Ligand ID:   COVPDB788 PubChem:   9829143
Synonym(s):  
  •   (2s)-2-[[(2s)-4-amino-2-[[(3r)-3-hydroxydodecanoyl]amino]-4-oxo-butanoyl]amino]-n-[(1s)-1-formyl-3-methyl-butyl]pentanediamide
  • chembl265252
  • zinc14233122
  • (2s)-2-[[(2s)-4-amino-2-[[(3r)-3-hydroxydodecanoyl]amino]-4-oxobutanoyl]amino]-n-[(2s)-4-methyl-1-oxopentan-2-yl]pentanediamide
  • n2-[(3r)-3-hydroxydodecanoyl]-l-asparaginyl-n1-[(2s)-4-methyl-1-oxopentan-2-yl]-l-glutamamide
show 4 synonym(s)
DrugBank:   - ChEMBL:   CHEMBL265252
Canonical SMILES:   CCCCCCCCC[C@@H](O)CC(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@H](C=O)CC(C)C
Standard InChI:   InChI=1S/C27H49N5O7/c1-4-5-6-7-8-9-10-11-20(34)15-25(37)31-22(16-24(29)36)27(39)32-21(12-13-23(28)35)26(38)30-19(17-33)14-18(2)3/h17-22,34H,4-16H2,1-3H3,(H2,28,35)(H2,29,36)(H,30,38)(H,31,37)(H,32,39)/t19-,20+,21-,22-/m0/s1
Molecular Formula:   C27H49N5O7 Mol. Weight:   555.3632 logP:   0.7184
HBD:   6 HBA:   7
#Rotatable Bonds:   23 TPSA:   210.78

Bound Proteins
Protein Name Uniprot ID/ACC Organism PDB ID HET Code Binding Affinity Binding Database Complex Card
Proteasome subunit beta P9WHT9 (PSB_MYCTU) Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv) 3KRD FEB Ki : 6.8 nM PDBBind SHOW