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Compile Data Set for Download or QSAR

Found 18 hits Enz. Inhib. hit(s) with Target = 'Chitinase 1' AND taxid = 9606   
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))
BDBM50214361
PNG
(CHEMBL415389)
Show SMILES CN(C)C1=NC2C(O)C(OC3OC(CO)C(OC(OC(CO)\C=N\NC(=O)CCCCCNC(=O)CCCCC4SC[C@@H]5NC(=O)N[C@H]45)C(NC(C)=O)\C=N\NC(=O)CCCCCNC(=O)CCCCC4SC[C@@H]5NC(=O)N[C@H]45)C(O)C3NC(C)=O)C(CO)C2O1
Show InChI InChI=1S/C57H94N14O18S2/c1-30(75)62-34(24-61-70-43(80)20-8-6-14-22-59-41(78)18-12-10-16-39-45-36(29-91-39)65-56(84)67-45)53(85-32(25-72)23-60-69-42(79)19-7-5-13-21-58-40(77)17-11-9-15-38-44-35(28-90-38)64-55(83)66-44)88-52-37(27-74)86-54(47(49(52)82)63-31(2)76)87-51-33(26-73)50-46(48(51)81)68-57(89-50)71(3)4/h23-24,32-39,44-54,72-74,81-82H,5-22,25-29H2,1-4H3,(H,58,77)(H,59,78)(H,62,75)(H,63,76)(H,69,79)(H,70,80)(H2,64,66,83)(H2,65,67,84)/b60-23+,61-24+/t32?,33?,34?,35-,36-,37?,38?,39?,44-,45-,46?,47?,48?,49?,50?,51?,52?,53?,54?/m0/s1
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n/an/a 0.0100n/an/an/an/an/an/a



Department of Applied Biological Chemistry, University of Tokyo, Japan. asakuda@hongo.ecc.u-tokyo.ac.jp

Curated by ChEMBL


Assay Description
Compound was evaluated for inhibitory activity against Trichoderma Chitinase


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


Article DOI: 10.1016/s0960-894x(98)00542-3
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
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)
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n/an/a 0.0100n/an/an/an/an/an/a



Department of Applied Biological Chemistry, University of Tokyo, Japan. asakuda@hongo.ecc.u-tokyo.ac.jp

Curated by ChEMBL


Assay Description
Compound was evaluated for inhibitory activity against Trichoderma Chitinase


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


Article DOI: 10.1016/s0960-894x(98)00542-3
More data for this
Ligand-Target Pair
Chitinase


(Homo sapiens (human))
BDBM50214360
PNG
(CHEMBL327266)
Show SMILES CN(C)C1=NC2C(O)C(OC3OC(CO)C(OC(OC(CO)C=O)C(NC(C)=O)\C=N\NC(=O)CCCCCNC(=O)CCCCC4SC[C@H]5NC(=O)N[C@@H]45)C(O)C3NC(C)=O)C(CO)C2O1
Show InChI InChI=1S/C41H67N9O16S/c1-20(55)44-24(14-43-49-29(58)12-6-5-9-13-42-28(57)11-8-7-10-27-30-25(19-67-27)46-40(61)47-30)38(62-22(15-51)16-52)65-37-26(18-54)63-39(32(34(37)60)45-21(2)56)64-36-23(17-53)35-31(33(36)59)48-41(66-35)50(3)4/h14-15,22-27,30-39,52-54,59-60H,5-13,16-19H2,1-4H3,(H,42,57)(H,44,55)(H,45,56)(H,49,58)(H2,46,47,61)/b43-14+/t22?,23?,24?,25-,26?,27?,30-,31?,32?,33?,34?,35?,36?,37?,38?,39?/m1/s1
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n/an/a 0.0400n/an/an/an/an/an/a



Department of Applied Biological Chemistry, University of Tokyo, Japan. asakuda@hongo.ecc.u-tokyo.ac.jp

Curated by ChEMBL


Assay Description
Compound was evaluated for inhibitory activity against Trichoderma Chitinase


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


Article DOI: 10.1016/s0960-894x(98)00542-3
More data for this
Ligand-Target Pair
Chitinase


(Homo sapiens (human))
BDBM50214357
PNG
(CHEMBL319102)
Show SMILES CN(C)C1=NC2C(O)C(OC3OC(CO)C(OC(OC(CO)CO)C(NC(C)=O)\C=N\NC(=O)CCCCCNC(=O)CCCCC4SC[C@H]5NC(=O)N[C@@H]45)C(O)C3NC(C)=O)C(CO)C2O1
Show InChI InChI=1S/C41H69N9O16S/c1-20(55)44-24(14-43-49-29(58)12-6-5-9-13-42-28(57)11-8-7-10-27-30-25(19-67-27)46-40(61)47-30)38(62-22(15-51)16-52)65-37-26(18-54)63-39(32(34(37)60)45-21(2)56)64-36-23(17-53)35-31(33(36)59)48-41(66-35)50(3)4/h14,22-27,30-39,51-54,59-60H,5-13,15-19H2,1-4H3,(H,42,57)(H,44,55)(H,45,56)(H,49,58)(H2,46,47,61)/b43-14+/t23?,24?,25-,26?,27?,30-,31?,32?,33?,34?,35?,36?,37?,38?,39?/m1/s1
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Department of Applied Biological Chemistry, University of Tokyo, Japan. asakuda@hongo.ecc.u-tokyo.ac.jp

Curated by ChEMBL


Assay Description
Compound was evaluated for inhibitory activity against Trichoderma Chitinase


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


Article DOI: 10.1016/s0960-894x(98)00542-3
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
Show InChI InChI=1S/C25H44N4O14/c1-10(35)26-14(8-33)23(39-12(5-30)6-31)42-22-15(9-34)40-24(17(19(22)38)27-11(2)36)41-21-13(7-32)20-16(18(21)37)28-25(43-20)29(3)4/h12-24,30-34,37-38H,5-9H2,1-4H3,(H,26,35)(H,27,36)
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n/an/a 0.0500n/an/an/an/an/an/a



Department of Applied Biological Chemistry, University of Tokyo, Japan. asakuda@hongo.ecc.u-tokyo.ac.jp

Curated by ChEMBL


Assay Description
Compound was evaluated for inhibitory activity against Trichoderma Chitinase


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


Article DOI: 10.1016/s0960-894x(98)00542-3
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


(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/a5.237



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))
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))
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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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))
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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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))
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))
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/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))
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))
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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Article
PubMed
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


(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
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
MMDB
PC cid
PC sid
UniChem
Article
PubMed
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)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
MMDB
PC cid
PC sid
UniChem

Patents

Article
PubMed
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