BDBM10854 4-[(1S,4R,10S,13S,16S,18R)-10-{3-[(acetamidomethanimidoyl)amino]propyl}-18-hydroxy-16-(1H-imidazol-4-ylmethyl)-3,9,12,15,20-pentaoxo-2,8,11,14,17-pentaazatricyclo[15.2.1.0^{4,8}]icosan-13-yl]butanoic acid::Argadin::CHEMBL445236
SMILES: CC(=O)NC(=N)NCCC[C@@H]1NC(=O)[C@H](CCCC(O)=O)NC(=O)[C@H](Cc2cnc[nH]2)N2[C@H](O)C[C@H](NC(=O)[C@H]3CCCN3C1=O)C2=O
InChI Key: InChIKey=FOZYKTUSOWWQGR-KNPYFFGGSA-N
Target/Host (Institution) | Ligand | Target/Host Links | Ligand Links | Trg + Lig Links | Ki nM | ΔG° kcal/mole | IC50 nM | Kd nM | EC50/IC50 nM | koff s-1 | kon M-1s-1 | pH | Temp °C |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Chitinase B (Serratia marcescens) | BDBM10854 (4-[(1S,4R,10S,13S,16S,18R)-10-{3-[(acetamidomethan...) | PDB MMDB UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet | CHEMBL MMDB PC cid PC sid PDB UniChem | Article PubMed | 20 | -10.9 | n/a | n/a | n/a | n/a | n/a | 5.5 | 37 |
University of Dundee | Assay Description The IC50s of inhibitor against the human chitinase were determined using the fluorogenic substrate 4MU-NAG3. The fluorescence of the liberated 4MU wa... | Chem Biol 12: 65-76 (2005) Article DOI: 10.1016/j.chembiol.2004.10.013 BindingDB Entry DOI: 10.7270/Q23F4MV6 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Chitinase 1 (Homo sapiens (Human)) | BDBM10854 (4-[(1S,4R,10S,13S,16S,18R)-10-{3-[(acetamidomethan...) | PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL MMDB PC cid PC sid PDB UniChem | MMDB PDB Article PubMed | n/a | n/a | 13 | n/a | n/a | n/a | n/a | 5.2 | 37 |
University of Dundee | Assay Description The IC50s of inhibitor against the human chitinase were determined using the fluorogenic substrate 4MU-NAG3. The fluorescence of the liberated 4MU wa... | Chem Biol 12: 65-76 (2005) Article DOI: 10.1016/j.chembiol.2004.10.013 BindingDB Entry DOI: 10.7270/Q23F4MV6 | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
Endochitinase B1 (Aspergillus fumigatus) | BDBM10854 (4-[(1S,4R,10S,13S,16S,18R)-10-{3-[(acetamidomethan...) | PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet | CHEMBL MMDB PC cid PC sid PDB UniChem | MMDB PDB Article PubMed | n/a | n/a | n/a | 810 | n/a | n/a | n/a | n/a | n/a |
University of Dundee | Assay Description Fluorescence measurements were carried out with a Varian Cary Eclipse fluorescence spectrophotometer. Emission spectra were recorded from 330-360 nm ... | Chem Biol 12: 65-76 (2005) Article DOI: 10.1016/j.chembiol.2004.10.013 BindingDB Entry DOI: 10.7270/Q23F4MV6 | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
Chitinase Mutant (D175A) (Aspergillus fumigatus) | BDBM10854 (4-[(1S,4R,10S,13S,16S,18R)-10-{3-[(acetamidomethan...) | PDB MMDB B.MOAD GoogleScholar AffyNet | CHEMBL MMDB PC cid PC sid PDB UniChem | MMDB PDB Article PubMed | n/a | n/a | n/a | 3.60E+3 | n/a | n/a | n/a | n/a | n/a |
University of Dundee | Assay Description Fluorescence measurements were carried out with a Varian Cary Eclipse fluorescence spectrophotometer. Emission spectra were recorded from 330-360 nm ... | Chem Biol 12: 65-76 (2005) Article DOI: 10.1016/j.chembiol.2004.10.013 BindingDB Entry DOI: 10.7270/Q23F4MV6 | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
Chitinase B (Serratia marcescens) | BDBM10854 (4-[(1S,4R,10S,13S,16S,18R)-10-{3-[(acetamidomethan...) | PDB MMDB UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet | CHEMBL MMDB PC cid PC sid PDB UniChem | Article PubMed | n/a | n/a | 3.40 | n/a | n/a | n/a | n/a | n/a | n/a |
Kitasato University Curated by ChEMBL | Assay Description Binding affinity to Serratia marcescens chitinase B | Bioorg Med Chem 16: 3565-79 (2008) Article DOI: 10.1016/j.bmc.2008.02.017 BindingDB Entry DOI: 10.7270/Q2NG4QCG | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Chitinase Mutant (R301K) (Aspergillus fumigatus) | BDBM10854 (4-[(1S,4R,10S,13S,16S,18R)-10-{3-[(acetamidomethan...) | PDB MMDB B.MOAD GoogleScholar AffyNet | CHEMBL MMDB PC cid PC sid PDB UniChem | MMDB PDB Article PubMed | n/a | n/a | n/a | 1.02E+3 | n/a | n/a | n/a | n/a | n/a |
University of Dundee | Assay Description Fluorescence measurements were carried out with a Varian Cary Eclipse fluorescence spectrophotometer. Emission spectra were recorded from 330-360 nm ... | Chem Biol 12: 65-76 (2005) Article DOI: 10.1016/j.chembiol.2004.10.013 BindingDB Entry DOI: 10.7270/Q23F4MV6 | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
Chitinase Mutant (A217G) (Aspergillus fumigatus) | BDBM10854 (4-[(1S,4R,10S,13S,16S,18R)-10-{3-[(acetamidomethan...) | PDB MMDB B.MOAD GoogleScholar AffyNet | CHEMBL MMDB PC cid PC sid PDB UniChem | MMDB PDB Article PubMed | n/a | n/a | n/a | 2.84E+3 | n/a | n/a | n/a | n/a | n/a |
University of Dundee | Assay Description Fluorescence measurements were carried out with a Varian Cary Eclipse fluorescence spectrophotometer. Emission spectra were recorded from 330-360 nm ... | Chem Biol 12: 65-76 (2005) Article DOI: 10.1016/j.chembiol.2004.10.013 BindingDB Entry DOI: 10.7270/Q23F4MV6 | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
Chitinase Mutant (M243A) (Aspergillus fumigatus) | BDBM10854 (4-[(1S,4R,10S,13S,16S,18R)-10-{3-[(acetamidomethan...) | PDB MMDB B.MOAD GoogleScholar AffyNet | CHEMBL MMDB PC cid PC sid PDB UniChem | MMDB PDB Article PubMed | n/a | n/a | n/a | 9.39E+3 | n/a | n/a | n/a | n/a | n/a |
University of Dundee | Assay Description Fluorescence measurements were carried out with a Varian Cary Eclipse fluorescence spectrophotometer. Emission spectra were recorded from 330-360 nm ... | Chem Biol 12: 65-76 (2005) Article DOI: 10.1016/j.chembiol.2004.10.013 BindingDB Entry DOI: 10.7270/Q23F4MV6 | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
Chitinase Mutant (T138A) (Aspergillus fumigatus) | BDBM10854 (4-[(1S,4R,10S,13S,16S,18R)-10-{3-[(acetamidomethan...) | PDB MMDB B.MOAD GoogleScholar AffyNet | CHEMBL MMDB PC cid PC sid PDB UniChem | MMDB PDB Article PubMed | n/a | n/a | n/a | 3.04E+3 | n/a | n/a | n/a | n/a | n/a |
University of Dundee | Assay Description Fluorescence measurements were carried out with a Varian Cary Eclipse fluorescence spectrophotometer. Emission spectra were recorded from 330-360 nm ... | Chem Biol 12: 65-76 (2005) Article DOI: 10.1016/j.chembiol.2004.10.013 BindingDB Entry DOI: 10.7270/Q23F4MV6 | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
Chitinase Mutant (E322A) (Aspergillus fumigatus) | BDBM10854 (4-[(1S,4R,10S,13S,16S,18R)-10-{3-[(acetamidomethan...) | PDB MMDB B.MOAD GoogleScholar AffyNet | CHEMBL MMDB PC cid PC sid PDB UniChem | MMDB PDB Article PubMed | n/a | n/a | n/a | 2.93E+3 | n/a | n/a | n/a | n/a | n/a |
University of Dundee | Assay Description Fluorescence measurements were carried out with a Varian Cary Eclipse fluorescence spectrophotometer. Emission spectra were recorded from 330-360 nm ... | Chem Biol 12: 65-76 (2005) Article DOI: 10.1016/j.chembiol.2004.10.013 BindingDB Entry DOI: 10.7270/Q23F4MV6 | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
Endochitinase B1 (Aspergillus fumigatus) | BDBM10854 (4-[(1S,4R,10S,13S,16S,18R)-10-{3-[(acetamidomethan...) | PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet | CHEMBL MMDB PC cid PC sid PDB UniChem | MMDB PDB Article PubMed | n/a | n/a | 500 | n/a | n/a | n/a | n/a | 5.5 | 37 |
University of Dundee | Assay Description The IC50s of inhibitor against the human chitinase were determined using the fluorogenic substrate 4MU-NAG3. The fluorescence of the liberated 4MU wa... | Chem Biol 12: 65-76 (2005) Article DOI: 10.1016/j.chembiol.2004.10.013 BindingDB Entry DOI: 10.7270/Q23F4MV6 | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
Chitinase Mutant (Y245F) (Aspergillus fumigatus) | BDBM10854 (4-[(1S,4R,10S,13S,16S,18R)-10-{3-[(acetamidomethan...) | PDB MMDB B.MOAD GoogleScholar AffyNet | CHEMBL MMDB PC cid PC sid PDB UniChem | MMDB PDB Article PubMed | n/a | n/a | n/a | 5.57E+3 | n/a | n/a | n/a | n/a | n/a |
University of Dundee | Assay Description Fluorescence measurements were carried out with a Varian Cary Eclipse fluorescence spectrophotometer. Emission spectra were recorded from 330-360 nm ... | Chem Biol 12: 65-76 (2005) Article DOI: 10.1016/j.chembiol.2004.10.013 BindingDB Entry DOI: 10.7270/Q23F4MV6 | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) |