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Compile Data Set for Download or QSAR

Found 256 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
Endochitinase B1


(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 |r,w:7.7|
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
More data for this
Ligand-Target Pair
Chitinase B


(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 |r|
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
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
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
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
More data for this
Ligand-Target Pair
Chitinase B


(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 |r|
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
More data for this
Ligand-Target Pair
Endochitinase B1


(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
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Chitinase


(Homo sapiens (Human))
BDBM50214361
PNG
(CHEMBL415389)
Show SMILES [H][C@]12CSC(CCCCC(=O)NCCCCCC(=O)N\N=C\C(CO)OC(OC3C(CO)OC(OC4C(O)C5N=C(OC5C4CO)N(C)C)C(NC(C)=O)C3O)C(NC(C)=O)\C=N\NC(=O)CCCCCNC(=O)CCCCC3SC[C@]4([H])NC(=O)N[C@]34[H])[C@@]1([H])NC(=O)N2 |c:39|
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n/an/a 0.0100n/an/an/an/an/an/a



University of Tokyo

Curated by ChEMBL




Bioorg Med Chem Lett 8: 2987-90 (1998)

More data for this
Ligand-Target Pair
Chitinase


(Homo sapiens (Human))
BDBM50214358
PNG
(CHEMBL318258)
Show SMILES CN(C)C1=NC2C(O)C(OC3OC(CO)C(OC4OC(CO)C(O)C(O)C4NC(C)=O)C(O)C3NC(C)=O)C(CO)C2O1 |t:3|
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n/an/a 0.0100n/an/an/an/an/an/a



University of Tokyo

Curated by ChEMBL




Bioorg Med Chem Lett 8: 2987-90 (1998)

More data for this
Ligand-Target Pair
Chitinase


(Homo sapiens (Human))
BDBM50214357
PNG
(CHEMBL319102)
Show SMILES [H][C@@]12CSC(CCCCC(=O)NCCCCCC(=O)N\N=C\C(NC(C)=O)C(OC(CO)CO)OC3C(CO)OC(OC4C(O)C5N=C(OC5C4CO)N(C)C)C(NC(C)=O)C3O)[C@]1([H])NC(=O)N2 |c:46|
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n/an/a 0.0400n/an/an/an/an/an/a



University of Tokyo

Curated by ChEMBL




Bioorg Med Chem Lett 8: 2987-90 (1998)

More data for this
Ligand-Target Pair
Chitinase


(Homo sapiens (Human))
BDBM50214360
PNG
(CHEMBL327266)
Show SMILES [H][C@@]12CSC(CCCCC(=O)NCCCCCC(=O)N\N=C\C(NC(C)=O)C(OC(CO)C=O)OC3C(CO)OC(OC4C(O)C5N=C(OC5C4CO)N(C)C)C(NC(C)=O)C3O)[C@]1([H])NC(=O)N2 |c:46|
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n/an/a 0.0400n/an/an/an/an/an/a



University of Tokyo

Curated by ChEMBL




Bioorg Med Chem Lett 8: 2987-90 (1998)

More data for this
Ligand-Target Pair
Chitinase


(Homo sapiens (Human))
BDBM50214359
PNG
(CHEMBL103401)
Show SMILES CN(C)C1=NC2C(O)C(OC3OC(CO)C(OC(OC(CO)CO)C(CO)NC(C)=O)C(O)C3NC(C)=O)C(CO)C2O1 |t:3|
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n/an/a 0.0500n/an/an/an/an/an/a



University of Tokyo

Curated by ChEMBL




Bioorg Med Chem Lett 8: 2987-90 (1998)

More data for this
Ligand-Target Pair
Chitinase B


(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 |r|
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 3.40n/an/an/an/an/an/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
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 |r|
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
More data for this
Ligand-Target Pair
Chitinase A


(Serratia marcescens)
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 |r,w:7.7|
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 25n/an/an/an/an/an/a



Kitasato University

Curated by ChEMBL


Assay Description
Displacement of 4-methylumbelliferydiacetyl-chitobiose from Serratia marcescens ChiA


Bioorg Med Chem 17: 2751-8 (2009)


Article DOI: 10.1016/j.bmc.2009.02.047
More data for this
Ligand-Target Pair
Chitinase A


(Serratia marcescens)
BDBM50257241
PNG
(CHEMBL506684 | N-Ac-D-Ala-Arg{N-omega-(N-methylcar...)
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)OCC=C)C(O)=O |r,w:7.7|
Show InChI InChI=1S/C30H44N8O9/c1-6-15-47-24(40)17-22(28(44)45)36-26(42)23(16-20-11-8-7-9-12-20)38(5)27(43)21(35-25(41)18(2)34-19(3)39)13-10-14-33-29(31)37-30(46)32-4/h6-9,11-12,18,21-23H,1,10,13-17H2,2-5H3,(H,34,39)(H,35,41)(H,36,42)(H,44,45)(H4,31,32,33,37,46)/t18-,21+,22+,23+/m1/s1
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n/an/a 25n/an/an/an/an/an/a



Kitasato University

Curated by ChEMBL


Assay Description
Displacement of 4-methylumbelliferydiacetyl-chitobiose from Serratia marcescens ChiA


Bioorg Med Chem 17: 2751-8 (2009)


Article DOI: 10.1016/j.bmc.2009.02.047
More data for this
Ligand-Target Pair
Endochitinase B1


(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 |r|
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
More data for this
Ligand-Target Pair
Chitinase B


(Serratia marcescens)
BDBM50089857
PNG
(ARGADIN | Argadin)
Show SMILES [H][C@@]12C[C@@H](O)N([C@@H](Cc3c[nH]cn3)C(=O)N[C@@H](CCCC(O)=O)C(=O)N[C@@H](CCCNC(=N)NC(C)=O)C(=O)N3CCC[C@]3([H])C(=O)N1)C2=O |r|
Show InChI InChI=1/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+/s2
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n/an/a 33n/an/an/an/an/an/a



Kitasato University

Curated by ChEMBL


Assay Description
Inhibition of Serratia marcescens chitinase ChiB


J Med Chem 58: 4984-97 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00175
More data for this
Ligand-Target Pair
Chitinase B


(Serratia marcescens)
BDBM50089847
PNG
(CHEMBL3577620)
Show SMILES [H][C@@]12OC(C)(C)O[C@]([H])([C@H]1C)C(C)(C)[C@@H](CC)OC(=O)[C@H](C)[C@@H](OC(=O)NCCCNC(=N)NC(=O)NC)[C@H](C)[C@@H](OCC#C)[C@](C)(O)C[C@H]2C |r,@@:11|
Show InChI InChI=1/C35H61N5O9/c1-13-18-45-28-22(5)26(47-32(43)39-17-15-16-38-30(36)40-31(42)37-12)23(6)29(41)46-24(14-2)33(7,8)27-21(4)25(48-34(9,10)49-27)20(3)19-35(28,11)44/h1,20-28,44H,14-19H2,2-12H3,(H,39,43)(H4,36,37,38,40,42)/t20-,21+,22+,23-,24-,25+,26+,27-,28-,35-/s2
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n/an/a 36n/an/an/an/an/an/a



Kitasato University

Curated by ChEMBL


Assay Description
Inhibition of Serratia marcescens chitinase ChiB assessed as reduction in chitinolytic activity using 4MU-(GlcNAc)2 substrate by fluorescence based a...


J Med Chem 58: 4984-97 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00175
More data for this
Ligand-Target Pair
Chitinase B


(Serratia marcescens)
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 |r,t:3|
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 90n/an/an/an/an/an/a



Kitasato University

Curated by ChEMBL


Assay Description
Inhibition of Serratia marcescens chitinase ChiB assessed as reduction in chitinolytic activity using 4MU-(GlcNAc)2 substrate by fluorescence based a...


J Med Chem 58: 4984-97 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00175
More data for this
Ligand-Target Pair
Chitinase A


(Serratia marcescens)
BDBM50257244
PNG
(CHEMBL522670 | N-Ac-D-Ala-Arg{N-omega-(N-methylcar...)
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)=O |r,w:7.7|
Show InChI InChI=1S/C23H35N7O6/c1-14(27-15(2)31)19(32)28-17(11-8-12-26-22(24)29-23(36)25-3)20(33)30(4)18(21(34)35)13-16-9-6-5-7-10-16/h5-7,9-10,14,17-18H,8,11-13H2,1-4H3,(H,27,31)(H,28,32)(H,34,35)(H4,24,25,26,29,36)/t14-,17+,18+/m1/s1
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n/an/a 90n/an/an/an/an/an/a



Kitasato University

Curated by ChEMBL


Assay Description
Displacement of 4-methylumbelliferydiacetyl-chitobiose from Serratia marcescens ChiA


Bioorg Med Chem 17: 2751-8 (2009)


Article DOI: 10.1016/j.bmc.2009.02.047
More data for this
Ligand-Target Pair
Chitinase B


(Serratia marcescens)
BDBM50257241
PNG
(CHEMBL506684 | N-Ac-D-Ala-Arg{N-omega-(N-methylcar...)
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)OCC=C)C(O)=O |r,w:7.7|
Show InChI InChI=1S/C30H44N8O9/c1-6-15-47-24(40)17-22(28(44)45)36-26(42)23(16-20-11-8-7-9-12-20)38(5)27(43)21(35-25(41)18(2)34-19(3)39)13-10-14-33-29(31)37-30(46)32-4/h6-9,11-12,18,21-23H,1,10,13-17H2,2-5H3,(H,34,39)(H,35,41)(H,36,42)(H,44,45)(H4,31,32,33,37,46)/t18-,21+,22+,23+/m1/s1
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n/an/a 91n/an/an/an/an/an/a



Kitasato University

Curated by ChEMBL


Assay Description
Displacement of 4-methylumbelliferydiacetyl-chitobiose from Serratia marcescens ChiB


Bioorg Med Chem 17: 2751-8 (2009)


Article DOI: 10.1016/j.bmc.2009.02.047
More data for this
Ligand-Target Pair
Chitinase 1


(Homo sapiens (Human))
US10208020, Example 1
PNG
((S)-5-(4-(3-(4- chlorobenzyl)morpholino) piperidin...)
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J Med Chem 49: 1562-75 (2006)


Article DOI: 10.1021/jm050736c
More data for this
Ligand-Target Pair
Chitinase 1


(Homo sapiens (Human))
US10208020, Example 3
PNG
(Synthesis of (S)-5-(4-(3-(4-bromobenzyl)morpholino...)
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J Med Chem 49: 1562-75 (2006)


Article DOI: 10.1021/jm050736c
More data for this
Ligand-Target Pair
Chitinase 1


(Homo sapiens (Human))
US10208020, Example 4
PNG
(Synthesis of 5-(4-((2S,5S)-5-(4-chlorobenzyl)-2-me...)
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J Med Chem 49: 1562-75 (2006)


Article DOI: 10.1021/jm050736c
More data for this
Ligand-Target Pair
Chitinase 1


(Homo sapiens (Human))
US10208020, Example 5
PNG
(Synthesis of 5-(4-((2S,5S)-5-(4-chlorobenzyl)-2-et...)
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J Med Chem 49: 1562-75 (2006)


Article DOI: 10.1021/jm050736c
More data for this
Ligand-Target Pair
Chitinase 1


(Homo sapiens (Human))
US10208020, Example 6
PNG
(Synthesis of 5-(4-((2S,5S)-5-(4-chlorobenzyl)-2-is...)
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J Med Chem 49: 1562-75 (2006)


Article DOI: 10.1021/jm050736c
More data for this
Ligand-Target Pair
Chitinase 1


(Homo sapiens (Human))
US10208020, Example 7
PNG
(Synthesis of 5-(4-((2S,5S)-5-(4-chlorobenzyl)-2-is...)
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J Med Chem 49: 1562-75 (2006)


Article DOI: 10.1021/jm050736c
More data for this
Ligand-Target Pair
Chitinase 1


(Homo sapiens (Human))
US10208020, Example 9
PNG
((2R,5S)-4-(1-(5-amino-4H-1,2,4-triazol-3-yl)piperi...)
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J Med Chem 49: 1562-75 (2006)


Article DOI: 10.1021/jm050736c
More data for this
Ligand-Target Pair
Chitinase 1


(Homo sapiens (Human))
US10208020, Example 10
PNG
(5-(4-((2R,5S)-5-(4-chlorobenzyl)-2-(methoxymethyl)...)
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J Med Chem 49: 1562-75 (2006)


Article DOI: 10.1021/jm050736c
More data for this
Ligand-Target Pair
Chitinase 1


(Homo sapiens (Human))
US10208020, Example 11
PNG
(5-(4-((2R,5S)-5-(4-chlorobenzyl)-2-(ethoxymethyl)m...)
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J Med Chem 49: 1562-75 (2006)


Article DOI: 10.1021/jm050736c
More data for this
Ligand-Target Pair
Chitinase 1


(Homo sapiens (Human))
US10208020, Example 12
PNG
((2R,5S)-4-(1-(5-amino-4H-1,2,4-triazol-3-yl)piperi...)
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J Med Chem 49: 1562-75 (2006)


Article DOI: 10.1021/jm050736c
More data for this
Ligand-Target Pair
Chitinase 1


(Homo sapiens (Human))
US10208020, Example 13
PNG
(2-((2R,5S)-4-(1-(5-amino-4H-1,2,4-triazol-3-yl)pip...)
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J Med Chem 49: 1562-75 (2006)


Article DOI: 10.1021/jm050736c
More data for this
Ligand-Target Pair
Chitinase 1


(Homo sapiens (Human))
US10208020, Example 14
PNG
(5-(4-((2R,5S)-5-(4-chlorobenzyl)-2-(2-methoxypropa...)
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J Med Chem 49: 1562-75 (2006)


Article DOI: 10.1021/jm050736c
More data for this
Ligand-Target Pair
Chitinase 1


(Homo sapiens (Human))
US10208020, Example 15
PNG
((R)-5-(2-(4-chlorobenzyl)-[1,4′-bipiperidin]...)
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J Med Chem 49: 1562-75 (2006)


Article DOI: 10.1021/jm050736c
More data for this
Ligand-Target Pair
Chitinase 1


(Homo sapiens (Human))
US10208020, Example 16
PNG
(ethyl (6R)-1′-(5-amino-4H-1,2,4-triazol-3-yl...)
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J Med Chem 49: 1562-75 (2006)


Article DOI: 10.1021/jm050736c
More data for this
Ligand-Target Pair
Chitinase 1


(Homo sapiens (Human))
US10208020, Example 24
PNG
((R)-5-(4-(2-(4-chlorobenzyl)pyrrolidin-1-yl)piperi...)
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J Med Chem 49: 1562-75 (2006)


Article DOI: 10.1021/jm050736c
More data for this
Ligand-Target Pair
Chitinase 1


(Homo sapiens (Human))
US10208020, Example 46
PNG
(5-(4-((2S,4S)-2-(4-chlorobenzyl)-4-methoxypyrrolid...)
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J Med Chem 49: 1562-75 (2006)


Article DOI: 10.1021/jm050736c
More data for this
Ligand-Target Pair
Chitinase 1


(Homo sapiens (Human))
US10208020, Example 47
PNG
((3S,5S)-1-(1-(5-amino-4H-1,2,4-triazol-3-yl)piperi...)
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J Med Chem 49: 1562-75 (2006)


Article DOI: 10.1021/jm050736c
More data for this
Ligand-Target Pair
Chitinase 1


(Homo sapiens (Human))
US10208020, Example 50
PNG
((3R,5S)-1-(1-(5-amino-1H-1,2,4-triazol-3-yl)piperi...)
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J Med Chem 49: 1562-75 (2006)


Article DOI: 10.1021/jm050736c
More data for this
Ligand-Target Pair
Chitinase 1


(Homo sapiens (Human))
US10208020, Example 51
PNG
(3-(4-((2S,4R)-2-(4-chlorobenzyl)-4-methoxypyrrolid...)
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J Med Chem 49: 1562-75 (2006)


Article DOI: 10.1021/jm050736c
More data for this
Ligand-Target Pair
Chitinase B


(Serratia marcescens)
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 |r,w:7.7|
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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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
More data for this
Ligand-Target Pair
Chitinase B


(Serratia marcescens)
BDBM50257240
PNG
(CHEMBL450552 | N-Ac-Arg{N-omega-(N-methylcarbanoyl...)
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)OCC=C)C(O)=O |r,w:7.7|
Show InChI InChI=1S/C27H39N7O8/c1-5-14-42-22(36)16-20(25(39)40)32-23(37)21(15-18-10-7-6-8-11-18)34(4)24(38)19(31-17(2)35)12-9-13-30-26(28)33-27(41)29-3/h5-8,10-11,19-21H,1,9,12-16H2,2-4H3,(H,31,35)(H,32,37)(H,39,40)(H4,28,29,30,33,41)/t19-,20-,21-/m0/s1
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Kitasato University

Curated by ChEMBL


Assay Description
Displacement of 4-methylumbelliferydiacetyl-chitobiose from Serratia marcescens ChiB


Bioorg Med Chem 17: 2751-8 (2009)


Article DOI: 10.1016/j.bmc.2009.02.047
More data for this
Ligand-Target Pair
Chitinase A


(Serratia marcescens)
BDBM50257240
PNG
(CHEMBL450552 | N-Ac-Arg{N-omega-(N-methylcarbanoyl...)
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)OCC=C)C(O)=O |r,w:7.7|
Show InChI InChI=1S/C27H39N7O8/c1-5-14-42-22(36)16-20(25(39)40)32-23(37)21(15-18-10-7-6-8-11-18)34(4)24(38)19(31-17(2)35)12-9-13-30-26(28)33-27(41)29-3/h5-8,10-11,19-21H,1,9,12-16H2,2-4H3,(H,31,35)(H,32,37)(H,39,40)(H4,28,29,30,33,41)/t19-,20-,21-/m0/s1
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Kitasato University

Curated by ChEMBL


Assay Description
Displacement of 4-methylumbelliferydiacetyl-chitobiose from Serratia marcescens ChiA


Bioorg Med Chem 17: 2751-8 (2009)


Article DOI: 10.1016/j.bmc.2009.02.047
More data for this
Ligand-Target Pair
Endochitinase B1


(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 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
More data for this
Ligand-Target Pair
Chitinase B


(Serratia marcescens)
BDBM50089854
PNG
(CHEMBL3577613)
Show SMILES [H][C@@]12OC(C)(C)O[C@]([H])([C@H]1C)C(C)(C)[C@@H](CC)OC(=O)[C@H](C)[C@@H](OC(=O)NCCCCNC(=N)NC(=O)NC)[C@H](C)[C@@H](OCC#C)[C@](C)(O)C[C@H]2C |r,@@:11|
Show InChI InChI=1/C36H63N5O9/c1-13-19-46-29-23(5)27(48-33(44)40-18-16-15-17-39-31(37)41-32(43)38-12)24(6)30(42)47-25(14-2)34(7,8)28-22(4)26(49-35(9,10)50-28)21(3)20-36(29,11)45/h1,21-29,45H,14-20H2,2-12H3,(H,40,44)(H4,37,38,39,41,43)/t21-,22+,23+,24-,25-,26+,27+,28-,29-,36-/s2
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Kitasato University

Curated by ChEMBL


Assay Description
Inhibition of Serratia marcescens chitinase ChiB assessed as reduction in chitinolytic activity using 4MU-(GlcNAc)2 substrate by fluorescence based a...


J Med Chem 58: 4984-97 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00175
More data for this
Ligand-Target Pair
Chitinase B


(Serratia marcescens)
BDBM50294763
PNG
((2R,5S,8S,11S,15S)-8-benzyl-15-(4-benzylpiperidine...)
Show SMILES CNC(=O)NC(N)=NCCC[C@@H]1NC(=O)[C@@H](CC(C)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)N1CCC(Cc2ccccc2)CC1 |r,w:7.7|
Show InChI InChI=1S/C44H62N10O9/c1-27(2)22-32-38(57)50-31(16-11-19-47-43(45)52-44(63)46-3)40(59)53(4)35(24-29-14-9-6-10-15-29)39(58)51-34(42(61)62)26-37(56)49-33(25-36(55)48-32)41(60)54-20-17-30(18-21-54)23-28-12-7-5-8-13-28/h5-10,12-15,27,30-35H,11,16-26H2,1-4H3,(H,48,55)(H,49,56)(H,50,57)(H,51,58)(H,61,62)(H4,45,46,47,52,63)/t31-,32+,33-,34-,35-/m0/s1
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n/an/a 230n/an/an/an/an/an/a



Kitasato University

Curated by ChEMBL


Assay Description
Inhibition of Serratia marcescens chitinase B


Bioorg Med Chem Lett 19: 2630-3 (2009)


Article DOI: 10.1016/j.bmcl.2009.04.013
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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n/an/a 340n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


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


J Med Chem 57: 5792-9 (2014)


Article DOI: 10.1021/jm5006435
More data for this
Ligand-Target Pair
Chitinase


(Onchocerca volvulus)
BDBM50022892
PNG
(CHEMBL3298112)
Show SMILES Oc1c(I)cc(I)cc1C(=O)Nc1ccc(cc1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C19H12ClI2NO2/c20-13-5-1-11(2-6-13)12-3-7-15(8-4-12)23-19(25)16-9-14(21)10-17(22)18(16)24/h1-10,24H,(H,23,25)
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n/an/a 370n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


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


J Med Chem 57: 5792-9 (2014)


Article DOI: 10.1021/jm5006435
More data for this
Ligand-Target Pair
Chitinase B


(Serratia marcescens)
BDBM50089846
PNG
(CHEMBL3577621)
Show SMILES [H][C@@]12OC(C)(C)O[C@]([H])([C@H]1C)C(C)(C)[C@@H](CC)OC(=O)[C@H](C)[C@@H](OC(=O)NCCCCCNC(=N)NC(=O)NC)[C@H](C)[C@@H](OCC#C)[C@](C)(O)C[C@H]2C |r,@@:11|
Show InChI InChI=1/C37H65N5O9/c1-13-20-47-30-24(5)28(49-34(45)41-19-17-15-16-18-40-32(38)42-33(44)39-12)25(6)31(43)48-26(14-2)35(7,8)29-23(4)27(50-36(9,10)51-29)22(3)21-37(30,11)46/h1,22-30,46H,14-21H2,2-12H3,(H,41,45)(H4,38,39,40,42,44)/t22-,23+,24+,25-,26-,27+,28+,29-,30-,37-/s2
PDB
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n/an/a 374n/an/an/an/an/an/a



Kitasato University

Curated by ChEMBL


Assay Description
Inhibition of Serratia marcescens chitinase ChiB assessed as reduction in chitinolytic activity using 4MU-(GlcNAc)2 substrate by fluorescence based a...


J Med Chem 58: 4984-97 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00175
More data for this
Ligand-Target Pair
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