Target
Endochitinase B1
Ligand
BDBM10850
Substrate
BDBM10848
Meas. Tech.
Enzyme Inhibition Assay
pH
5.5±n/a
Temperature
310.15±n/a K
Ki
37000±2000 nM
IC50
126000±7000 nM
Citation
 Rao, FVAndersen, OAVora, KADemartino, JAvan Aalten, DM Methylxanthine drugs are chitinase inhibitors: investigation of inhibition and binding modes. Chem Biol 12:973-80 (2005) [PubMed]  Article 
Target
Name:
Endochitinase B1
Synonyms:
AfChiB1 | CHIB1_ASPFM | Chitinase B1 | Class V chitinase ChiB1 | chiB1
Type:
Enzyme
Mol. Mass.:
47612.97
Organism:
Aspergillus fumigatus
Description:
Q873X9
Residue:
433
Sequence:
MRFATSTIVKVALLLSSLCVDAAVMWNRDTSSTDLEARASSGYRSVVYFVNWAIYGRNHNPQDLPVERLTHVLYAFANVRPETGEVYMTDSWADIEKHYPGDSWSDTGNNVYGCIKQLYLLKKQNRNLKVLLSIGGWTYSPNFAPAASTDAGRKNFAKTAVKLLQDLGFDGLDIDWEYPENDQQANDFVLLLKEVRTALDSYSAANAGGQHFLLTVASPAGPDKIKVLHLKDMDQQLDFWNLMAYDYAGSFSSLSGHQANVYNDTSNPLSTPFNTQTALDLYRAGGVPANKIVLGMPLYGRSFANTDGPGKPYNGVGQGSWENGVWDYKALPQAGATEHVLPDIMASYSYDATNKFLISYDNPQVANLKSGYIKSLGLGGAMWWDSSSDKTGSDSLITTVVNALGGTGVFEQSQNELDYPVSQYDNLRNGMQT
  
Inhibitor
Name:
BDBM10850
Synonyms:
1-(5-Oxohexyl)theobromine (pentoxifylline) | 3,7-dimethyl-1-(5-oxohexyl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione | 3,7-dimethyl-1-(5-oxohexyl)-3,7-dihydropurine-2,6-dione | CHEMBL628 | Pentoxifylline | Pentoxil | Pentoxyphylline
Type:
Small organic molecule
Emp. Form.:
C13H18N4O3
Mol. Mass.:
278.307
SMILES:
CC(=O)CCCCn1c(=O)n(C)c2ncn(C)c2c1=O
Structure:
Search PDB for entries with ligand similarity:
Substrate
Name:
BDBM10848
Synonyms:
4-methylumbelliferyl beta-D-N,N-diacetylchitobiose | 4MU-NAG2, Sigma | N-[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]oxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide | fluorogenic substrate
Type:
Small organic molecule
Emp. Form.:
C26H34N2O13
Mol. Mass.:
582.5538
SMILES:
CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@@H]1[C@@H](CO)O[C@@H](Oc2ccc3c(C)cc(=O)oc3c2)[C@H](NC(C)=O)[C@H]1O |r|
Structure:
Search PDB for entries with ligand similarity: