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Compile Data Set for Download or QSAR

Found 193 hits Enz. Inhib. hit(s) with Target = 'Chitinase'   
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


(Homo sapiens (human))
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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Article
PubMed
n/an/a 8.30E+3n/an/an/an/a5.237



University of Edinburgh



Assay Description
Chitnase inhibition by bisdionin compounds.


Chem Biol 18: 569-79 (2011)


Article DOI: 10.1016/j.chembiol.2011.02.017
BindingDB Entry DOI: 10.7270/Q28W3BSN
More data for this
Ligand-Target Pair
Chitinase


(Homo sapiens (human))
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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PubMed
n/an/a 4.50E+3n/an/an/an/a5.237



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


(Homo sapiens (human))
BDBM81509
PNG
(Bisdionin F)
Show SMILES Cn1cnc2n(C)c(=O)n(CCCn3c(=O)n(C)c4nc[nH]c4c3=O)c(=O)c12
Show InChI InChI=1S/C16H18N8O4/c1-20-8-19-12-10(20)14(26)24(16(28)22(12)3)6-4-5-23-13(25)9-11(18-7-17-9)21(2)15(23)27/h7-8H,4-6H2,1-3H3,(H,17,18)
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PubMed
n/an/a 1.70E+4n/an/an/an/a5.237



University of Edinburgh



Assay Description
Chitnase inhibition by bisdionin compounds.


Chem Biol 18: 569-79 (2011)


Article DOI: 10.1016/j.chembiol.2011.02.017
BindingDB Entry DOI: 10.7270/Q28W3BSN
More data for this
Ligand-Target Pair
Chitinase


(Homo sapiens (human))
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 13n/an/an/an/a5.237



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


(Serratia marcescens)
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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20 -45.7n/an/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


(Serratia marcescens)
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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3.30E+4 -26.6n/an/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)
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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PubMed
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)
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)
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)
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


(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


(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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PubMed
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


(Homo sapiens (human))
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 4.50E+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
Chitinase


(Homo sapiens (human))
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 2.80E+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
Chitinase


(Homo sapiens (human))
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 6.80E+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
Chitinase


(Homo sapiens (human))
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 1.90E+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
Chitinase


(Homo sapiens (human))
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 1.00E+6n/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


(Homo sapiens (human))
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 5.80E+6n/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 (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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PubMed
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 (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))
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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PubMed
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))
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))
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))
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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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))
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))
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>3.80E+6n/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


(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)
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


(Homo sapiens (human))
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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PubMed
n/an/a 9.80E+4n/an/an/an/a5.530



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
Chitinase


(Homo sapiens (human))
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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n/an/a 2.57E+5n/an/an/an/a5.530



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
Chitinase


(Homo sapiens (human))
BDBM10847
PNG
(1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dion...)
Show SMILES Cn1c2nc[nH]c2c(=O)n(C)c1=O
Show InChI InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)
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n/an/a>5.00E+5n/an/an/an/a5.530



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
Chitinase


(Aspergillus fumigatus)
BDBM10847
PNG
(1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dion...)
Show SMILES Cn1c2nc[nH]c2c(=O)n(C)c1=O
Show InChI InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)
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n/an/a 1.50E+6n/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)
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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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


(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


(Onchocerca volvulus)
BDBM50022832
PNG
(RAFOXANIDE | Rafoxanide)
Show SMILES Oc1c(I)cc(I)cc1C(=O)Nc1ccc(Oc2ccc(Cl)cc2)c(Cl)c1
Show InChI InChI=1S/C19H11Cl2I2NO3/c20-10-1-4-13(5-2-10)27-17-6-3-12(9-15(17)21)24-19(26)14-7-11(22)8-16(23)18(14)25/h1-9,25H,(H,24,26)
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130n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Competitive inhibition of Onchocerca volvulus L3 larvae chitinase using 20 uM 4-methylumbelliferyl-N,N',N''-beta-chitotrioside as substrate after 10 ...


J Med Chem 57: 5792-9 (2014)


Article DOI: 10.1021/jm5006435
BindingDB Entry DOI: 10.7270/Q23B61Q3
More data for this
Ligand-Target Pair
Chitinase


(Onchocerca volvulus)
BDBM50063753
PNG
(CHEMBL12131 | Closantel | N-(5-chloro-4-((4-chloro...)
Show SMILES Cc1cc(C(C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)c1cc(I)cc(I)c1O
Show InChI InChI=1S/C22H14Cl2I2N2O2/c1-11-6-15(17(10-27)12-2-4-13(23)5-3-12)18(24)9-20(11)28-22(30)16-7-14(25)8-19(26)21(16)29/h2-9,17,29H,1H3,(H,28,30)
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468n/an/an/an/an/an/an/an/a



The Skaggs Institute for Chemical Biology

Curated by ChEMBL


Assay Description
Inhibition of Onchocerca volvulus L3 larvae chitinase using 4-methylumbelliferyl-N,N',N''-beta-chitotrioside as a profluorescent substrate after 10 m...


J Med Chem 54: 3963-72 (2011)


Article DOI: 10.1021/jm200364n
BindingDB Entry DOI: 10.7270/Q21V5FB9
More data for this
Ligand-Target Pair
Chitinase


(Onchocerca volvulus)
BDBM50063753
PNG
(CHEMBL12131 | Closantel | N-(5-chloro-4-((4-chloro...)
Show SMILES Cc1cc(C(C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)c1cc(I)cc(I)c1O
Show InChI InChI=1S/C22H14Cl2I2N2O2/c1-11-6-15(17(10-27)12-2-4-13(23)5-3-12)18(24)9-20(11)28-22(30)16-7-14(25)8-19(26)21(16)29/h2-9,17,29H,1H3,(H,28,30)
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470n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Competitive inhibition of Onchocerca volvulus L3 larvae chitinase using 20 uM 4-methylumbelliferyl-N,N',N''-beta-chitotrioside as substrate after 10 ...


J Med Chem 57: 5792-9 (2014)


Article DOI: 10.1021/jm5006435
BindingDB Entry DOI: 10.7270/Q23B61Q3
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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n/an/an/a 4.30E+4n/an/an/an/an/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: 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 Mutant (A217G)


(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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n/an/an/a 7.70E+4n/an/an/an/an/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: 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 Mutant (D175A)


(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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n/an/an/a 1.00E+5n/an/an/an/an/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: 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 Mutant (D246A)


(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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n/an/an/a 6.20E+4n/an/an/an/an/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: 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 Mutant (E322A)


(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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n/an/an/a 4.50E+4n/an/an/an/an/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: 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 Mutant (M243A)


(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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n/an/an/a 1.80E+4n/an/an/an/an/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: 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 Mutant (E177A)


(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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n/an/an/a 3.60E+4n/an/an/an/an/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: 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 Mutant (R301K)


(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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n/an/an/a 1.70E+4n/an/an/an/an/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: 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 Mutant (T138A)


(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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n/an/an/a 6.50E+4n/an/an/an/an/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: 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 Mutant (Y245F)


(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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n/an/an/a 6.40E+4n/an/an/an/an/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: 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/an/a 460n/an/an/an/an/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
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