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Compile Data Set for Download or QSAR

Found 57 hits Enz. Inhib. hit(s) with Target = 'Chitinase' AND taxid = 746128   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Chitinase


(Aspergillus fumigatus)
BDBM50173286
PNG
(5-[3-[amino-(methylcarbamoylamino)methylidene]amin...)
Show SMILES CNC(=O)NC(N)=NCCC[C@@H]1NC(=O)[C@@H](C)NC(=O)C[C@H](NC(=O)C[C@H](NC(=O)[C@H](Cc2ccccc2)N(C)C1=O)C(O)=O)C(O)=O
Show InChI InChI=1S/C29H41N9O10/c1-15-23(41)35-17(10-7-11-32-28(30)37-29(48)31-2)25(43)38(3)20(12-16-8-5-4-6-9-16)24(42)36-19(27(46)47)14-22(40)34-18(26(44)45)13-21(39)33-15/h4-6,8-9,15,17-20H,7,10-14H2,1-3H3,(H,33,39)(H,34,40)(H,35,41)(H,36,42)(H,44,45)(H,46,47)(H4,30,31,32,37,48)/t15-,17+,18+,19+,20+/m1/s1
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17n/an/an/an/an/an/an/an/a



University of Dundee

Curated by ChEMBL


Assay Description
Inhihitory activity against Chitinase B1 (AfChiB1) using fuorometric assay with 4-methylumbelliferyl-b-D-N,N0-diacetylchitobiose as substrate


Bioorg Med Chem Lett 15: 4717-21 (2005)


Article DOI: 10.1016/j.bmcl.2005.07.068
BindingDB Entry DOI: 10.7270/Q2MS3S9T
More data for this
Ligand-Target Pair
Chitinase


(Aspergillus fumigatus)
BDBM10850
PNG
(1-(5-Oxohexyl)theobromine (pentoxifylline) | 3,7-d...)
Show SMILES CC(=O)CCCCn1c(=O)n(C)c2ncn(C)c2c1=O
Show InChI InChI=1S/C13H18N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8H,4-7H2,1-3H3
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3.70E+4 -26.3 1.26E+5n/an/an/an/a5.537



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: 973-80 (2005)


Article DOI: 10.1016/j.chembiol.2005.07.009
BindingDB Entry DOI: 10.7270/Q2765CJG
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Chitinase


(Aspergillus fumigatus)
BDBM10853
PNG
((2R,5S,8S,11S,15S)-8-benzyl-2,7-dimethyl-5-[3-({[(...)
Show SMILES CNC(=O)NC(=N)NCCC[C@@H]1NC(=O)[C@@H](C)NC(=O)C[C@H](NC(=O)C[C@H](NC(=O)[C@H](Cc2ccccc2)N(C)C1=O)C(O)=O)C(O)=O
Show InChI InChI=1S/C29H41N9O10/c1-15-23(41)35-17(10-7-11-32-28(30)37-29(48)31-2)25(43)38(3)20(12-16-8-5-4-6-9-16)24(42)36-19(27(46)47)14-22(40)34-18(26(44)45)13-21(39)33-15/h4-6,8-9,15,17-20H,7,10-14H2,1-3H3,(H,33,39)(H,34,40)(H,35,41)(H,36,42)(H,44,45)(H,46,47)(H4,30,31,32,37,48)/t15-,17+,18+,19+,20+/m1/s1
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n/an/a 27n/an/an/an/a5.5n/a



University of Dundee



Assay Description
Inhibition of argifin and other peptide derivatives against AfchiB1 and hCHT.


Chem Biol 15: 295-301 (2008)


Article DOI: 10.1016/j.chembiol.2008.02.015
BindingDB Entry DOI: 10.7270/Q2JH3JN1
More data for this
Ligand-Target Pair
Chitinase


(Aspergillus fumigatus)
BDBM81508
PNG
(Bisdionin C)
Show SMILES Cn1cnc2n(C)c(=O)n(CCCn3c(=O)n(C)c4ncn(C)c4c3=O)c(=O)c12
Show InChI InChI=1S/C17H20N8O4/c1-20-8-18-12-10(20)14(26)24(16(28)22(12)3)6-5-7-25-15(27)11-13(19-9-21(11)2)23(4)17(25)29/h8-9H,5-7H2,1-4H3
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n/an/a 200n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Aspergillus fumigatus ChitinaseB1 expressed in Escherichia coli using 4-methyumbelliferyl-beta-B-N,N'-diacetylchitobiose after 10 mins


ACS Med Chem Lett 2: 428-432 (2011)


Article DOI: 10.1021/ml200008b
BindingDB Entry DOI: 10.7270/Q2RJ4KH7
More data for this
Ligand-Target Pair
Chitinase


(Aspergillus fumigatus)
BDBM10854
PNG
(4-[(1S,4R,10S,13S,16S,18R)-10-{3-[(acetamidomethan...)
Show 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
Show InChI InChI=1S/C29H42N10O9/c1-15(40)34-29(30)32-9-3-6-18-27(47)38-10-4-7-20(38)25(45)37-19-12-22(41)39(28(19)48)21(11-16-13-31-14-33-16)26(46)35-17(24(44)36-18)5-2-8-23(42)43/h13-14,17-22,41H,2-12H2,1H3,(H,31,33)(H,35,46)(H,36,44)(H,37,45)(H,42,43)(H3,30,32,34,40)/t17-,18-,19-,20+,21-,22+/m0/s1
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n/an/a 500n/an/an/an/a5.537



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


(Aspergillus fumigatus)
BDBM10853
PNG
((2R,5S,8S,11S,15S)-8-benzyl-2,7-dimethyl-5-[3-({[(...)
Show SMILES CNC(=O)NC(=N)NCCC[C@@H]1NC(=O)[C@@H](C)NC(=O)C[C@H](NC(=O)C[C@H](NC(=O)[C@H](Cc2ccccc2)N(C)C1=O)C(O)=O)C(O)=O
Show InChI InChI=1S/C29H41N9O10/c1-15-23(41)35-17(10-7-11-32-28(30)37-29(48)31-2)25(43)38(3)20(12-16-8-5-4-6-9-16)24(42)36-19(27(46)47)14-22(40)34-18(26(44)45)13-21(39)33-15/h4-6,8-9,15,17-20H,7,10-14H2,1-3H3,(H,33,39)(H,34,40)(H,35,41)(H,36,42)(H,44,45)(H,46,47)(H4,30,31,32,37,48)/t15-,17+,18+,19+,20+/m1/s1
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n/an/a 1.10E+3n/an/an/an/a5.537



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


(Aspergillus fumigatus)
BDBM81341
PNG
(Tetrapeptide)
Show SMILES CNC(=O)NC(N)=NCCC[C@H](NC(=O)[C@@H](C)NC(C)=O)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(O)=O)C(O)=O
Show InChI InChI=1S/C27H40N8O9/c1-15(31-16(2)36)22(39)32-18(11-8-12-30-26(28)34-27(44)29-3)24(41)35(4)20(13-17-9-6-5-7-10-17)23(40)33-19(25(42)43)14-21(37)38/h5-7,9-10,15,18-20H,8,11-14H2,1-4H3,(H,31,36)(H,32,39)(H,33,40)(H,37,38)(H,42,43)(H4,28,29,30,34,44)/t15-,18+,19+,20+/m1/s1
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n/an/a 4.30E+3n/an/an/an/a5.5n/a



University of Dundee



Assay Description
Inhibition of argifin and other peptide derivatives against AfchiB1 and hCHT.


Chem Biol 15: 295-301 (2008)


Article DOI: 10.1016/j.chembiol.2008.02.015
BindingDB Entry DOI: 10.7270/Q2JH3JN1
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Chitinase


(Aspergillus fumigatus)
BDBM50388141
PNG
(CHEMBL1232048)
Show SMILES Cn1cnc2n(C)c(=O)n(CCn3c(=O)n(C)c4ncn(C)c4c3=O)c(=O)c12
Show InChI InChI=1S/C16H18N8O4/c1-19-7-17-11-9(19)13(25)23(15(27)21(11)3)5-6-24-14(26)10-12(18-8-20(10)2)22(4)16(24)28/h7-8H,5-6H2,1-4H3
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n/an/a 4.80E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Aspergillus fumigatus ChitinaseB1 expressed in Escherichia coli using 4-methyumbelliferyl-beta-B-N,N'-diacetylchitobiose after 10 mins


ACS Med Chem Lett 2: 428-432 (2011)


Article DOI: 10.1021/ml200008b
BindingDB Entry DOI: 10.7270/Q2RJ4KH7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Chitinase


(Aspergillus fumigatus)
BDBM81342
PNG
(Tripeptide)
Show SMILES CNC(=O)NC(N)=NCCC[C@H](NC(C)=O)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(O)=O)C(O)=O
Show InChI InChI=1S/C24H35N7O8/c1-14(32)28-16(10-7-11-27-23(25)30-24(39)26-2)21(36)31(3)18(12-15-8-5-4-6-9-15)20(35)29-17(22(37)38)13-19(33)34/h4-6,8-9,16-18H,7,10-13H2,1-3H3,(H,28,32)(H,29,35)(H,33,34)(H,37,38)(H4,25,26,27,30,39)/t16-,17-,18-/m0/s1
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n/an/a 5.10E+3n/an/an/an/a5.5n/a



University of Dundee



Assay Description
Inhibition of argifin and other peptide derivatives against AfchiB1 and hCHT.


Chem Biol 15: 295-301 (2008)


Article DOI: 10.1016/j.chembiol.2008.02.015
BindingDB Entry DOI: 10.7270/Q2JH3JN1
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Chitinase


(Aspergillus fumigatus)
BDBM50388143
PNG
(CHEMBL2058174)
Show SMILES Cn1cnc2n(C)c(=O)n(CCCCCn3c(=O)n(C)c4ncn(C)c4c3=O)c(=O)c12
Show InChI InChI=1S/C19H24N8O4/c1-22-10-20-14-12(22)16(28)26(18(30)24(14)3)8-6-5-7-9-27-17(29)13-15(21-11-23(13)2)25(4)19(27)31/h10-11H,5-9H2,1-4H3
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n/an/a 5.70E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Aspergillus fumigatus ChitinaseB1 expressed in Escherichia coli using 4-methyumbelliferyl-beta-B-N,N'-diacetylchitobiose after 10 mins


ACS Med Chem Lett 2: 428-432 (2011)


Article DOI: 10.1021/ml200008b
BindingDB Entry DOI: 10.7270/Q2RJ4KH7
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Chitinase


(Aspergillus fumigatus)
BDBM50388142
PNG
(CHEMBL2058173)
Show SMILES Cn1cnc2n(C)c(=O)n(CCCCn3c(=O)n(C)c4ncn(C)c4c3=O)c(=O)c12
Show InChI InChI=1S/C18H22N8O4/c1-21-9-19-13-11(21)15(27)25(17(29)23(13)3)7-5-6-8-26-16(28)12-14(20-10-22(12)2)24(4)18(26)30/h9-10H,5-8H2,1-4H3
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n/an/a 9.00E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Aspergillus fumigatus ChitinaseB1 expressed in Escherichia coli using 4-methyumbelliferyl-beta-B-N,N'-diacetylchitobiose after 10 mins


ACS Med Chem Lett 2: 428-432 (2011)


Article DOI: 10.1021/ml200008b
BindingDB Entry DOI: 10.7270/Q2RJ4KH7
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Chitinase


(Aspergillus fumigatus)
BDBM50257243
PNG
((2S)-2-[[(2S)-2-acetamido-5-[[N-(methylcarbamoyl)c...)
Show SMILES CNC(=O)NC(N)=NCCC[C@H](NC(C)=O)C(=O)N(C)[C@@H](Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C20H30N6O5/c1-13(27)24-15(10-7-11-23-19(21)25-20(31)22-2)17(28)26(3)16(18(29)30)12-14-8-5-4-6-9-14/h4-6,8-9,15-16H,7,10-12H2,1-3H3,(H,24,27)(H,29,30)(H4,21,22,23,25,31)/t15-,16-/m0/s1
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n/an/a 1.20E+4n/an/an/an/a5.5n/a



University of Dundee



Assay Description
Inhibition of argifin and other peptide derivatives against AfchiB1 and hCHT.


Chem Biol 15: 295-301 (2008)


Article DOI: 10.1016/j.chembiol.2008.02.015
BindingDB Entry DOI: 10.7270/Q2JH3JN1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Chitinase (chiA1)


(Neosartorya fumigata (Aspergillus fumigatus))
BDBM81502
PNG
(Argifin-Derived Fragments, 4)
Show SMILES CCCCN=C(N)NC(=O)NC
Show InChI InChI=1S/C7H16N4O/c1-3-4-5-10-6(8)11-7(12)9-2/h3-5H2,1-2H3,(H4,8,9,10,11,12)
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n/an/a 3.80E+4n/an/an/an/a5.537



University of Dundee



Assay Description
Enzyme inhibition assay using chitinase A1 from aspergillus fumigatus.


Chem Biol 17: 1275-81 (2010)


Article DOI: 10.1016/j.chembiol.2010.07.018
BindingDB Entry DOI: 10.7270/Q2JD4V85
More data for this
Ligand-Target Pair
Chitinase (chiA1)


(Neosartorya fumigata (Aspergillus fumigatus))
BDBM81503
PNG
(Argifin-Derived Fragments, 5)
Show SMILES CNC(=O)NC(N)=NC1CCCCC1
Show InChI InChI=1S/C9H18N4O/c1-11-9(14)13-8(10)12-7-5-3-2-4-6-7/h7H,2-6H2,1H3,(H4,10,11,12,13,14)
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n/an/a 4.20E+4n/an/an/an/a5.537



University of Dundee



Assay Description
Enzyme inhibition assay using chitinase A1 from aspergillus fumigatus.


Chem Biol 17: 1275-81 (2010)


Article DOI: 10.1016/j.chembiol.2010.07.018
BindingDB Entry DOI: 10.7270/Q2JD4V85
More data for this
Ligand-Target Pair
Chitinase (chiA1)


(Neosartorya fumigata (Aspergillus fumigatus))
BDBM81501
PNG
(Argifin-Derived Fragments, 3)
Show SMILES CCCN=C(N)NC(=O)NC
Show InChI InChI=1S/C6H14N4O/c1-3-4-9-5(7)10-6(11)8-2/h3-4H2,1-2H3,(H4,7,8,9,10,11)
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n/an/a 6.20E+4n/an/an/an/a5.537



University of Dundee



Assay Description
Enzyme inhibition assay using chitinase A1 from aspergillus fumigatus.


Chem Biol 17: 1275-81 (2010)


Article DOI: 10.1016/j.chembiol.2010.07.018
BindingDB Entry DOI: 10.7270/Q2JD4V85
More data for this
Ligand-Target Pair
Chitinase (chiA1)


(Neosartorya fumigata (Aspergillus fumigatus))
BDBM81344
PNG
(Argifin-Derived Fragments, 1 | Dimethylguanylurea)
Show SMILES CNC(=O)NC(N)=NC
Show InChI InChI=1S/C4H10N4O/c1-6-3(5)8-4(9)7-2/h1-2H3,(H4,5,6,7,8,9)
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n/an/a 7.90E+4n/an/an/an/a5.537



University of Dundee



Assay Description
Enzyme inhibition assay using chitinase A1 from aspergillus fumigatus.


Chem Biol 17: 1275-81 (2010)


Article DOI: 10.1016/j.chembiol.2010.07.018
BindingDB Entry DOI: 10.7270/Q2JD4V85
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Chitinase


(Aspergillus fumigatus)
BDBM81343
PNG
(Monopeptide)
Show SMILES CNC(=O)NC(N)=NCCC[C@H](NC(C)=O)C(=O)NC
Show InChI InChI=1S/C11H22N6O3/c1-7(18)16-8(9(19)13-2)5-4-6-15-10(12)17-11(20)14-3/h8H,4-6H2,1-3H3,(H,13,19)(H,16,18)(H4,12,14,15,17,20)/t8-/m0/s1
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n/an/a 8.10E+4n/an/an/an/a5.5n/a



University of Dundee



Assay Description
Inhibition of argifin and other peptide derivatives against AfchiB1 and hCHT.


Chem Biol 15: 295-301 (2008)


Article DOI: 10.1016/j.chembiol.2008.02.015
BindingDB Entry DOI: 10.7270/Q2JH3JN1
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Chitinase (chiA1)


(Neosartorya fumigata (Aspergillus fumigatus))
BDBM81504
PNG
(Argifin-Derived Fragments, 6)
Show SMILES CNC(=O)NC(N)=Nc1ccccc1
Show InChI InChI=1S/C9H12N4O/c1-11-9(14)13-8(10)12-7-5-3-2-4-6-7/h2-6H,1H3,(H4,10,11,12,13,14)
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n/an/a 1.12E+5n/an/an/an/a5.537



University of Dundee



Assay Description
Enzyme inhibition assay using chitinase A1 from aspergillus fumigatus.


Chem Biol 17: 1275-81 (2010)


Article DOI: 10.1016/j.chembiol.2010.07.018
BindingDB Entry DOI: 10.7270/Q2JD4V85
More data for this
Ligand-Target Pair
Chitinase (chiA1)


(Neosartorya fumigata (Aspergillus fumigatus))
BDBM81506
PNG
(Allosamidin)
Show SMILES CN(C)C1=NC2C(O)C(OC3OC(CO)C(OC4OC(CO)C(O)C(O)C4NC(C)=O)C(O)C3CC(C)=O)C(CO)C2O1
Show InChI InChI=1S/C26H43N3O14/c1-9(33)5-11-17(35)23(42-25-16(27-10(2)34)19(37)18(36)13(7-31)39-25)14(8-32)40-24(11)41-22-12(6-30)21-15(20(22)38)28-26(43-21)29(3)4/h11-25,30-32,35-38H,5-8H2,1-4H3,(H,27,34)
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n/an/a 1.27E+5n/an/an/an/a5.537



University of Dundee



Assay Description
Enzyme inhibition assay using chitinase A1 from aspergillus fumigatus.


Chem Biol 17: 1275-81 (2010)


Article DOI: 10.1016/j.chembiol.2010.07.018
BindingDB Entry DOI: 10.7270/Q2JD4V85
More data for this
Ligand-Target Pair
Chitinase (chiA1)


(Neosartorya fumigata (Aspergillus fumigatus))
BDBM50331851
PNG
(Allosamidin | CHEMBL1230997)
Show SMILES CN(C)C1=N[C@@H]2[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H]3NC(C)=O)[C@@H](CO)[C@@H]2O1
Show InChI InChI=1S/C25H42N4O14/c1-8(33)26-14-17(36)16(35)11(6-31)39-23(14)42-22-12(7-32)40-24(15(19(22)38)27-9(2)34)41-21-10(5-30)20-13(18(21)37)28-25(43-20)29(3)4/h10-24,30-32,35-38H,5-7H2,1-4H3,(H,26,33)(H,27,34)/t10-,11+,12+,13+,14+,15+,16+,17-,18+,19-,20-,21+,22+,23-,24-/m0/s1
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n/an/a 1.27E+5n/an/an/an/an/an/a



University of Dundee

Curated by ChEMBL


Assay Description
Inhibition of Aspergillus fumigatus ChiA1 expressed in Pichia pastoris after 70 mins


Bioorg Med Chem 18: 8334-40 (2010)


Article DOI: 10.1016/j.bmc.2010.09.062
BindingDB Entry DOI: 10.7270/Q2NZ87WR
More data for this
Ligand-Target Pair
Chitinase (chiA1)


(Neosartorya fumigata (Aspergillus fumigatus))
BDBM50331839
PNG
(CHEMBL1288882 | N-(5-(trifluoromethyl)-1,3,4-thiad...)
Show SMILES CC(=O)Nc1nnc(s1)C(F)(F)F
Show InChI InChI=1S/C5H4F3N3OS/c1-2(12)9-4-11-10-3(13-4)5(6,7)8/h1H3,(H,9,11,12)
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n/an/a 1.41E+5n/an/an/an/an/an/a



University of Dundee

Curated by ChEMBL


Assay Description
Inhibition of Aspergillus fumigatus ChiA1 expressed in Pichia pastoris after 70 mins


Bioorg Med Chem 18: 8334-40 (2010)


Article DOI: 10.1016/j.bmc.2010.09.062
BindingDB Entry DOI: 10.7270/Q2NZ87WR
More data for this
Ligand-Target Pair
Chitinase (chiA1)


(Neosartorya fumigata (Aspergillus fumigatus))
BDBM10880
PNG
(AZA | AZA2 | AZM acetazolamide | Acerazolamide, AA...)
Show SMILES CC(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9)
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n/an/a 1.64E+5n/an/an/an/an/an/a



University of Dundee

Curated by ChEMBL


Assay Description
Inhibition of Aspergillus fumigatus ChiA1 expressed in Pichia pastoris after 70 mins


Bioorg Med Chem 18: 8334-40 (2010)


Article DOI: 10.1016/j.bmc.2010.09.062
BindingDB Entry DOI: 10.7270/Q2NZ87WR
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Chitinase (chiA1)


(Neosartorya fumigata (Aspergillus fumigatus))
BDBM50331840
PNG
(CHEMBL1288883 | N-(5-bromo-1,3,4-thiadiazol-2-yl)a...)
Show SMILES CC(=O)Nc1nnc(Br)s1
Show InChI InChI=1S/C4H4BrN3OS/c1-2(9)6-4-8-7-3(5)10-4/h1H3,(H,6,8,9)
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n/an/a 2.43E+5n/an/an/an/an/an/a



University of Dundee

Curated by ChEMBL


Assay Description
Inhibition of Aspergillus fumigatus ChiA1 expressed in Pichia pastoris after 70 mins


Bioorg Med Chem 18: 8334-40 (2010)


Article DOI: 10.1016/j.bmc.2010.09.062
BindingDB Entry DOI: 10.7270/Q2NZ87WR
More data for this
Ligand-Target Pair
Chitinase (chiA1)


(Neosartorya fumigata (Aspergillus fumigatus))
BDBM81505
PNG
(Argifin-Derived Fragments, 7)
Show SMILES CNC(=O)NC(N)=NCc1ccccc1
Show InChI InChI=1S/C10H14N4O/c1-12-10(15)14-9(11)13-7-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H4,11,12,13,14,15)
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PubMed
n/an/a 2.99E+5n/an/an/an/a5.537



University of Dundee



Assay Description
Enzyme inhibition assay using chitinase A1 from aspergillus fumigatus.


Chem Biol 17: 1275-81 (2010)


Article DOI: 10.1016/j.chembiol.2010.07.018
BindingDB Entry DOI: 10.7270/Q2JD4V85
More data for this
Ligand-Target Pair
Chitinase (chiA1)


(Neosartorya fumigata (Aspergillus fumigatus))
BDBM81500
PNG
(Argifin-Derived Fragments, 2)
Show SMILES CCN=C(N)NC(=O)NC
Show InChI InChI=1S/C5H12N4O/c1-3-8-4(6)9-5(10)7-2/h3H2,1-2H3,(H4,6,7,8,9,10)
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n/an/a 3.10E+5n/an/an/an/a5.537



University of Dundee



Assay Description
Enzyme inhibition assay using chitinase A1 from aspergillus fumigatus.


Chem Biol 17: 1275-81 (2010)


Article DOI: 10.1016/j.chembiol.2010.07.018
BindingDB Entry DOI: 10.7270/Q2JD4V85
More data for this
Ligand-Target Pair
Chitinase (chiA1)


(Neosartorya fumigata (Aspergillus fumigatus))
BDBM50331833
PNG
(5-propylamido-2-sulfamoyl-1,3,4-thiadiazole | CHEM...)
Show SMILES CCC(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C5H8N4O3S2/c1-2-3(10)7-4-8-9-5(13-4)14(6,11)12/h2H2,1H3,(H2,6,11,12)(H,7,8,10)
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n/an/a 3.15E+5n/an/an/an/an/an/a



University of Dundee

Curated by ChEMBL


Assay Description
Inhibition of Aspergillus fumigatus ChiA1 expressed in Pichia pastoris after 70 mins


Bioorg Med Chem 18: 8334-40 (2010)


Article DOI: 10.1016/j.bmc.2010.09.062
BindingDB Entry DOI: 10.7270/Q2NZ87WR
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Chitinase (chiA1)


(Neosartorya fumigata (Aspergillus fumigatus))
BDBM50331843
PNG
(2,2,2-trifluoro-N-(5-phenyl-1,3,4-thiadiazol-2-yl)...)
Show SMILES FC(F)(F)C(=O)Nc1nnc(s1)-c1ccccc1
Show InChI InChI=1S/C10H6F3N3OS/c11-10(12,13)8(17)14-9-16-15-7(18-9)6-4-2-1-3-5-6/h1-5H,(H,14,16,17)
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PubMed
n/an/a 3.20E+5n/an/an/an/an/an/a



University of Dundee

Curated by ChEMBL


Assay Description
Inhibition of Aspergillus fumigatus ChiA1 expressed in Pichia pastoris after 70 mins


Bioorg Med Chem 18: 8334-40 (2010)


Article DOI: 10.1016/j.bmc.2010.09.062
BindingDB Entry DOI: 10.7270/Q2NZ87WR
More data for this
Ligand-Target Pair
Chitinase (chiA1)


(Neosartorya fumigata (Aspergillus fumigatus))
BDBM50331852
PNG
(8-CHLORO-1,3-DIMETHYL-3,7-DIHYDRO-1H-PURINE-2,6-DI...)
Show SMILES Cn1c2nc(Cl)[nH]c2c(=O)n(C)c1=O
Show InChI InChI=1S/C7H7ClN4O2/c1-11-4-3(9-6(8)10-4)5(13)12(2)7(11)14/h1-2H3,(H,9,10)
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n/an/a 4.10E+5n/an/an/an/an/an/a



University of Dundee

Curated by ChEMBL


Assay Description
Inhibition of Aspergillus fumigatus ChiA1 expressed in Pichia pastoris after 70 mins


Bioorg Med Chem 18: 8334-40 (2010)


Article DOI: 10.1016/j.bmc.2010.09.062
BindingDB Entry DOI: 10.7270/Q2NZ87WR
More data for this
Ligand-Target Pair
Chitinase


(Aspergillus fumigatus)
BDBM10849
PNG
(1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-d...)
Show SMILES Cn1cnc2n(C)c(=O)n(C)c(=O)c12
Show InChI InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3
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Article
PubMed
n/an/a 4.69E+5n/an/an/an/a5.537



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: 973-80 (2005)


Article DOI: 10.1016/j.chembiol.2005.07.009
BindingDB Entry DOI: 10.7270/Q2765CJG
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Chitinase (chiA1)


(Neosartorya fumigata (Aspergillus fumigatus))
BDBM50331838
PNG
(CHEMBL1288881 | N-(5-phenyl-1,3,4-thiadiazol-2-yl)...)
Show SMILES CC(=O)Nc1nnc(s1)-c1ccccc1
Show InChI InChI=1S/C10H9N3OS/c1-7(14)11-10-13-12-9(15-10)8-5-3-2-4-6-8/h2-6H,1H3,(H,11,13,14)
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n/an/a 4.79E+5n/an/an/an/an/an/a



University of Dundee

Curated by ChEMBL


Assay Description
Inhibition of Aspergillus fumigatus ChiA1 expressed in Pichia pastoris after 70 mins


Bioorg Med Chem 18: 8334-40 (2010)


Article DOI: 10.1016/j.bmc.2010.09.062
BindingDB Entry DOI: 10.7270/Q2NZ87WR
More data for this
Ligand-Target Pair
Chitinase


(Aspergillus fumigatus)
BDBM81344
PNG
(Argifin-Derived Fragments, 1 | Dimethylguanylurea)
Show SMILES CNC(=O)NC(N)=NC
Show InChI InChI=1S/C4H10N4O/c1-6-3(5)8-4(9)7-2/h1-2H3,(H4,5,6,7,8,9)
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n/an/a 5.00E+5n/an/an/an/a5.5n/a



University of Dundee



Assay Description
Inhibition of argifin and other peptide derivatives against AfchiB1 and hCHT.


Chem Biol 15: 295-301 (2008)


Article DOI: 10.1016/j.chembiol.2008.02.015
BindingDB Entry DOI: 10.7270/Q2JH3JN1
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Chitinase (chiA1)


(Neosartorya fumigata (Aspergillus fumigatus))
BDBM50165745
PNG
(CHEMBL382111 | N-(5-Mercapto-[1,3,4]thiadiazol-2-y...)
Show SMILES CC(=O)Nc1nnc(S)s1
Show InChI InChI=1S/C4H5N3OS2/c1-2(8)5-3-6-7-4(9)10-3/h1H3,(H,7,9)(H,5,6,8)
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n/an/a 7.30E+5n/an/an/an/an/an/a



University of Dundee

Curated by ChEMBL


Assay Description
Inhibition of Aspergillus fumigatus ChiA1 expressed in Pichia pastoris after 70 mins


Bioorg Med Chem 18: 8334-40 (2010)


Article DOI: 10.1016/j.bmc.2010.09.062
BindingDB Entry DOI: 10.7270/Q2NZ87WR
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Chitinase (chiA1)


(Neosartorya fumigata (Aspergillus fumigatus))
BDBM50388143
PNG
(CHEMBL2058174)
Show SMILES Cn1cnc2n(C)c(=O)n(CCCCCn3c(=O)n(C)c4ncn(C)c4c3=O)c(=O)c12
Show InChI InChI=1S/C19H24N8O4/c1-22-10-20-14-12(22)16(28)26(18(30)24(14)3)8-6-5-7-9-27-17(29)13-15(21-11-23(13)2)25(4)19(27)31/h10-11H,5-9H2,1-4H3
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n/an/a 8.20E+5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Aspergillus fumigatus chitinaseA1 using 4-methyumbelliferyl-beta-B-N,N'-triacetylchitotriose as substrate after 10 mins


ACS Med Chem Lett 2: 428-432 (2011)


Article DOI: 10.1021/ml200008b
BindingDB Entry DOI: 10.7270/Q2RJ4KH7
More data for this
Ligand-Target Pair
Chitinase (chiA1)


(Neosartorya fumigata (Aspergillus fumigatus))
BDBM16669
PNG
(CHEMBL281376 | N-(5-sulfamoyl-1,3,4-thiadiazol-2-y...)
Show SMILES NS(=O)(=O)c1nnc(NC(=O)c2ccccc2)s1
Show InChI InChI=1S/C9H8N4O3S2/c10-18(15,16)9-13-12-8(17-9)11-7(14)6-4-2-1-3-5-6/h1-5H,(H2,10,15,16)(H,11,12,14)
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n/an/a 8.50E+5n/an/an/an/an/an/a



University of Dundee

Curated by ChEMBL


Assay Description
Inhibition of Aspergillus fumigatus ChiA1 expressed in Pichia pastoris after 70 mins


Bioorg Med Chem 18: 8334-40 (2010)


Article DOI: 10.1016/j.bmc.2010.09.062
BindingDB Entry DOI: 10.7270/Q2NZ87WR
More data for this
Ligand-Target Pair
Chitinase (chiA1)


(Neosartorya fumigata (Aspergillus fumigatus))
BDBM50331837
PNG
(CHEMBL1288809 | N-(5-methyl-1,3,4-thiadiazol-2-yl)...)
Show SMILES CC(=O)Nc1nnc(C)s1
Show InChI InChI=1S/C5H7N3OS/c1-3(9)6-5-8-7-4(2)10-5/h1-2H3,(H,6,8,9)
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n/an/a>1.00E+6n/an/an/an/an/an/a



University of Dundee

Curated by ChEMBL


Assay Description
Inhibition of Aspergillus fumigatus ChiA1 expressed in Pichia pastoris after 70 mins


Bioorg Med Chem 18: 8334-40 (2010)


Article DOI: 10.1016/j.bmc.2010.09.062
BindingDB Entry DOI: 10.7270/Q2NZ87WR
More data for this
Ligand-Target Pair
Chitinase (chiA1)


(Neosartorya fumigata (Aspergillus fumigatus))
BDBM50331841
PNG
(CHEMBL1288884 | N-(5-(4-methylbenzoyl)-1,3,4-thiad...)
Show SMILES CC(=O)Nc1nnc(s1)C(=O)c1ccc(C)cc1
Show InChI InChI=1S/C12H11N3O2S/c1-7-3-5-9(6-4-7)10(17)11-14-15-12(18-11)13-8(2)16/h3-6H,1-2H3,(H,13,15,16)
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n/an/a>1.00E+6n/an/an/an/an/an/a



University of Dundee

Curated by ChEMBL


Assay Description
Inhibition of Aspergillus fumigatus ChiA1 expressed in Pichia pastoris after 70 mins


Bioorg Med Chem 18: 8334-40 (2010)


Article DOI: 10.1016/j.bmc.2010.09.062
BindingDB Entry DOI: 10.7270/Q2NZ87WR
More data for this
Ligand-Target Pair
Chitinase (chiA1)


(Neosartorya fumigata (Aspergillus fumigatus))
BDBM50331842
PNG
(CHEMBL173915 | N-(5-(3-methoxybenzylthio)-1,3,4-th...)
Show SMILES COc1cccc(CSc2nnc(NC(C)=O)s2)c1
Show InChI InChI=1S/C12H13N3O2S2/c1-8(16)13-11-14-15-12(19-11)18-7-9-4-3-5-10(6-9)17-2/h3-6H,7H2,1-2H3,(H,13,14,16)
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n/an/a>1.00E+6n/an/an/an/an/an/a



University of Dundee

Curated by ChEMBL


Assay Description
Inhibition of Aspergillus fumigatus ChiA1 expressed in Pichia pastoris after 70 mins


Bioorg Med Chem 18: 8334-40 (2010)


Article DOI: 10.1016/j.bmc.2010.09.062
BindingDB Entry DOI: 10.7270/Q2NZ87WR
More data for this
Ligand-Target Pair
Chitinase (chiA1)


(Neosartorya fumigata (Aspergillus fumigatus))
BDBM50331835
PNG
(5-(2-methyl-propylamido)-2-sulfamoyl-1,3,4-thiadia...)
Show SMILES CC(C)C(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C6H10N4O3S2/c1-3(2)4(11)8-5-9-10-6(14-5)15(7,12)13/h3H,1-2H3,(H2,7,12,13)(H,8,9,11)
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n/an/a>1.00E+6n/an/an/an/an/an/a



University of Dundee

Curated by ChEMBL


Assay Description
Inhibition of Aspergillus fumigatus ChiA1 expressed in Pichia pastoris after 70 mins


Bioorg Med Chem 18: 8334-40 (2010)


Article DOI: 10.1016/j.bmc.2010.09.062
BindingDB Entry DOI: 10.7270/Q2NZ87WR
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Chitinase (chiA1)


(Neosartorya fumigata (Aspergillus fumigatus))
BDBM50331844
PNG
(2,2,2-trifluoro-N-(5-morpholino-1,3,4-thiadiazol-2...)
Show SMILES FC(F)(F)C(=O)Nc1nnc(s1)N1CCOCC1
Show InChI InChI=1S/C8H9F3N4O2S/c9-8(10,11)5(16)12-6-13-14-7(18-6)15-1-3-17-4-2-15/h1-4H2,(H,12,13,16)
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University of Dundee

Curated by ChEMBL


Assay Description
Inhibition of Aspergillus fumigatus ChiA1 expressed in Pichia pastoris after 70 mins


Bioorg Med Chem 18: 8334-40 (2010)


Article DOI: 10.1016/j.bmc.2010.09.062
BindingDB Entry DOI: 10.7270/Q2NZ87WR
More data for this
Ligand-Target Pair
Chitinase (chiA1)


(Neosartorya fumigata (Aspergillus fumigatus))
BDBM50331845
PNG
(CHEMBL1289669 | N-(5-(4-(3-chlorophenyl)piperazin-...)
Show SMILES FC(F)(F)C(=O)Nc1nnc(s1)N1CCN(CC1)c1cccc(Cl)c1
Show InChI InChI=1S/C14H13ClF3N5OS/c15-9-2-1-3-10(8-9)22-4-6-23(7-5-22)13-21-20-12(25-13)19-11(24)14(16,17)18/h1-3,8H,4-7H2,(H,19,20,24)
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University of Dundee

Curated by ChEMBL


Assay Description
Inhibition of Aspergillus fumigatus ChiA1 expressed in Pichia pastoris after 70 mins


Bioorg Med Chem 18: 8334-40 (2010)


Article DOI: 10.1016/j.bmc.2010.09.062
BindingDB Entry DOI: 10.7270/Q2NZ87WR
More data for this
Ligand-Target Pair
Chitinase (chiA1)


(Neosartorya fumigata (Aspergillus fumigatus))
BDBM50331846
PNG
(CHEMBL583391 | N-(5-Ethyl-1,3,4-thiadiazol-2-yl)pr...)
Show SMILES CCC(=O)Nc1nnc(CC)s1
Show InChI InChI=1S/C7H11N3OS/c1-3-5(11)8-7-10-9-6(4-2)12-7/h3-4H2,1-2H3,(H,8,10,11)
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University of Dundee

Curated by ChEMBL


Assay Description
Inhibition of Aspergillus fumigatus ChiA1 expressed in Pichia pastoris after 70 mins


Bioorg Med Chem 18: 8334-40 (2010)


Article DOI: 10.1016/j.bmc.2010.09.062
BindingDB Entry DOI: 10.7270/Q2NZ87WR
More data for this
Ligand-Target Pair
Chitinase (chiA1)


(Neosartorya fumigata (Aspergillus fumigatus))
BDBM50331847
PNG
(5-Amino-2-methyl-1,3,4-thiadiazole | CHEMBL1288960)
Show SMILES Cc1nnc(N)s1
Show InChI InChI=1S/C3H5N3S/c1-2-5-6-3(4)7-2/h1H3,(H2,4,6)
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University of Dundee

Curated by ChEMBL


Assay Description
Inhibition of Aspergillus fumigatus ChiA1 expressed in Pichia pastoris after 70 mins


Bioorg Med Chem 18: 8334-40 (2010)


Article DOI: 10.1016/j.bmc.2010.09.062
BindingDB Entry DOI: 10.7270/Q2NZ87WR
More data for this
Ligand-Target Pair
Chitinase (chiA1)


(Neosartorya fumigata (Aspergillus fumigatus))
BDBM50331848
PNG
(2-chloro-N-(5-isobutyl-1,3,4-thiadiazol-2-yl)aceta...)
Show SMILES CC(C)Cc1nnc(NC(=O)CCl)s1
Show InChI InChI=1S/C8H12ClN3OS/c1-5(2)3-7-11-12-8(14-7)10-6(13)4-9/h5H,3-4H2,1-2H3,(H,10,12,13)
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University of Dundee

Curated by ChEMBL


Assay Description
Inhibition of Aspergillus fumigatus ChiA1 expressed in Pichia pastoris after 70 mins


Bioorg Med Chem 18: 8334-40 (2010)


Article DOI: 10.1016/j.bmc.2010.09.062
BindingDB Entry DOI: 10.7270/Q2NZ87WR
More data for this
Ligand-Target Pair
Chitinase (chiA1)


(Neosartorya fumigata (Aspergillus fumigatus))
BDBM50331849
PNG
(2-chloro-N-(5-(trifluoromethyl)-1,3,4-thiadiazol-2...)
Show SMILES FC(F)(F)c1nnc(NC(=O)CCl)s1
Show InChI InChI=1S/C5H3ClF3N3OS/c6-1-2(13)10-4-12-11-3(14-4)5(7,8)9/h1H2,(H,10,12,13)
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University of Dundee

Curated by ChEMBL


Assay Description
Inhibition of Aspergillus fumigatus ChiA1 expressed in Pichia pastoris after 70 mins


Bioorg Med Chem 18: 8334-40 (2010)


Article DOI: 10.1016/j.bmc.2010.09.062
BindingDB Entry DOI: 10.7270/Q2NZ87WR
More data for this
Ligand-Target Pair
Chitinase (chiA1)


(Neosartorya fumigata (Aspergillus fumigatus))
BDBM50331850
PNG
(4-oxo-4-(5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl...)
Show SMILES OC(=O)CCC(=O)c1nnc(s1)C(F)(F)F
Show InChI InChI=1S/C7H5F3N2O3S/c8-7(9,10)6-12-11-5(16-6)3(13)1-2-4(14)15/h1-2H2,(H,14,15)
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University of Dundee

Curated by ChEMBL


Assay Description
Inhibition of Aspergillus fumigatus ChiA1 expressed in Pichia pastoris after 70 mins


Bioorg Med Chem 18: 8334-40 (2010)


Article DOI: 10.1016/j.bmc.2010.09.062
BindingDB Entry DOI: 10.7270/Q2NZ87WR
More data for this
Ligand-Target Pair
Chitinase (chiA1)


(Neosartorya fumigata (Aspergillus fumigatus))
BDBM50331834
PNG
(5-butyramido-2-sulfamoyl-1,3,4-thiadiazole | CHEMB...)
Show SMILES CCCC(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C6H10N4O3S2/c1-2-3-4(11)8-5-9-10-6(14-5)15(7,12)13/h2-3H2,1H3,(H2,7,12,13)(H,8,9,11)
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University of Dundee

Curated by ChEMBL


Assay Description
Inhibition of Aspergillus fumigatus ChiA1 expressed in Pichia pastoris after 70 mins


Bioorg Med Chem 18: 8334-40 (2010)


Article DOI: 10.1016/j.bmc.2010.09.062
BindingDB Entry DOI: 10.7270/Q2NZ87WR
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Chitinase (chiA1)


(Neosartorya fumigata (Aspergillus fumigatus))
BDBM50331836
PNG
(5-acetamido-1,3,4-thiadiazole | CHEMBL1288808)
Show SMILES CC(=O)Nc1nncs1
Show InChI InChI=1S/C4H5N3OS/c1-3(8)6-4-7-5-2-9-4/h2H,1H3,(H,6,7,8)
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University of Dundee

Curated by ChEMBL


Assay Description
Inhibition of Aspergillus fumigatus ChiA1 expressed in Pichia pastoris after 70 mins


Bioorg Med Chem 18: 8334-40 (2010)


Article DOI: 10.1016/j.bmc.2010.09.062
BindingDB Entry DOI: 10.7270/Q2NZ87WR
More data for this
Ligand-Target Pair
Chitinase (chiA1)


(Neosartorya fumigata (Aspergillus fumigatus))
BDBM10868
PNG
(1,3,4-Thiadiazole-2-sulfonamide, 6 | 1,3,4-thiadia...)
Show SMILES Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C2H4N4O2S2/c3-1-5-6-2(9-1)10(4,7)8/h(H2,3,5)(H2,4,7,8)
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University of Dundee

Curated by ChEMBL


Assay Description
Inhibition of Aspergillus fumigatus ChiA1 expressed in Pichia pastoris after 70 mins


Bioorg Med Chem 18: 8334-40 (2010)


Article DOI: 10.1016/j.bmc.2010.09.062
BindingDB Entry DOI: 10.7270/Q2NZ87WR
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Chitinase (chiA1)


(Neosartorya fumigata (Aspergillus fumigatus))
BDBM81508
PNG
(Bisdionin C)
Show SMILES Cn1cnc2n(C)c(=O)n(CCCn3c(=O)n(C)c4ncn(C)c4c3=O)c(=O)c12
Show InChI InChI=1S/C17H20N8O4/c1-20-8-18-12-10(20)14(26)24(16(28)22(12)3)6-5-7-25-15(27)11-13(19-9-21(11)2)23(4)17(25)29/h8-9H,5-7H2,1-4H3
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TBA

Curated by ChEMBL


Assay Description
Inhibition of Aspergillus fumigatus chitinaseA1 using 4-methyumbelliferyl-beta-B-N,N'-triacetylchitotriose as substrate after 10 mins


ACS Med Chem Lett 2: 428-432 (2011)


Article DOI: 10.1021/ml200008b
BindingDB Entry DOI: 10.7270/Q2RJ4KH7
More data for this
Ligand-Target Pair
Chitinase (chiA1)


(Neosartorya fumigata (Aspergillus fumigatus))
BDBM50388142
PNG
(CHEMBL2058173)
Show SMILES Cn1cnc2n(C)c(=O)n(CCCCn3c(=O)n(C)c4ncn(C)c4c3=O)c(=O)c12
Show InChI InChI=1S/C18H22N8O4/c1-21-9-19-13-11(21)15(27)25(17(29)23(13)3)7-5-6-8-26-16(28)12-14(20-10-22(12)2)24(4)18(26)30/h9-10H,5-8H2,1-4H3
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TBA

Curated by ChEMBL


Assay Description
Inhibition of Aspergillus fumigatus chitinaseA1 using 4-methyumbelliferyl-beta-B-N,N'-triacetylchitotriose as substrate after 10 mins


ACS Med Chem Lett 2: 428-432 (2011)


Article DOI: 10.1021/ml200008b
BindingDB Entry DOI: 10.7270/Q2RJ4KH7
More data for this
Ligand-Target Pair
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