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PubMed code 28610983

Compile data set for download or QSAR
Found 18 hits of Enzyme Inhibition Constant Data   
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


(Hypocrea rufa)		BDBM50254171
PNG
(CHEMBL4069120)
Show SMILES CNC(=O)NC(=N)NCCCCCCCCN1CCCCCCOc2ccccc2CNC(=N)NC1=O
Show InChI InChI=1S/C26H44N8O3/c1-29-25(35)32-23(27)30-16-10-4-2-3-5-11-17-34-18-12-6-7-13-19-37-22-15-9-8-14-21(22)20-31-24(28)33-26(34)36/h8-9,14-15H,2-7,10-13,16-20H2,1H3,(H3,28,31,33,36)(H4,27,29,30,32,35)
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 220n/an/an/an/an/an/an/an/a



Department of Biotechnology, Chemistry and Pharmacy, University of Siena, I-53100 Siena, Italy.

Curated by ChEMBL


Assay Description
Inhibition of Trichoderma viride chitinase incubated for 10 mins to 3 hrs using 4-nitrophenyl N-acetyl-beta-D-glucosaminide substrate by spectrophoto...

Bioorg Med Chem Lett 27: 3332-3336 (2017)


Article DOI: 10.1016/j.bmcl.2017.06.016
BindingDB Entry DOI: 10.7270/Q2HT2RSQ
More data for this
Ligand-Target Pair
Chitinase


(Hypocrea rufa)		BDBM50254176
PNG
(CHEMBL3040884)
Show SMILES C\C=C\CNC(=N)NCCCCCCCCN1CCCCCCOc2ccccc2CNC(=N)NC1=O
Show InChI InChI=1S/C28H47N7O2/c1-2-3-18-31-26(29)32-19-12-6-4-5-7-13-20-35-21-14-8-9-15-22-37-25-17-11-10-16-24(25)23-33-27(30)34-28(35)36/h2-3,10-11,16-17H,4-9,12-15,18-23H2,1H3,(H3,29,31,32)(H3,30,33,34,36)/b3-2+
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 1.41E+4n/an/an/an/an/an/an/an/a



Department of Biotechnology, Chemistry and Pharmacy, University of Siena, I-53100 Siena, Italy.

Curated by ChEMBL


Assay Description
Inhibition of Trichoderma viride chitinase incubated for 10 mins to 3 hrs using 4-nitrophenyl N-acetyl-beta-D-glucosaminide substrate by spectrophoto...

Bioorg Med Chem Lett 27: 3332-3336 (2017)


Article DOI: 10.1016/j.bmcl.2017.06.016
BindingDB Entry DOI: 10.7270/Q2HT2RSQ
More data for this
Ligand-Target Pair
Chitinase


(Hypocrea rufa)		BDBM50254177
PNG
(CHEMBL3040820)
Show SMILES C\C=C\CNC(=N)NCCCCCCCCN1CCCCCOc2ccccc2CNC(=N)NC1=O
Show InChI InChI=1S/C27H45N7O2/c1-2-3-17-30-25(28)31-18-11-6-4-5-7-12-19-34-20-13-8-14-21-36-24-16-10-9-15-23(24)22-32-26(29)33-27(34)35/h2-3,9-10,15-16H,4-8,11-14,17-22H2,1H3,(H3,28,30,31)(H3,29,32,33,35)/b3-2+
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 1.78E+4n/an/an/an/an/an/an/an/a



Department of Biotechnology, Chemistry and Pharmacy, University of Siena, I-53100 Siena, Italy.

Curated by ChEMBL


Assay Description
Inhibition of Trichoderma viride chitinase incubated for 10 mins to 3 hrs using 4-nitrophenyl N-acetyl-beta-D-glucosaminide substrate by spectrophoto...

Bioorg Med Chem Lett 27: 3332-3336 (2017)


Article DOI: 10.1016/j.bmcl.2017.06.016
BindingDB Entry DOI: 10.7270/Q2HT2RSQ
More data for this
Ligand-Target Pair
Chitinase


(Hypocrea rufa)		BDBM50254178
PNG
(CHEMBL3558827)
Show SMILES N=C(NCCCCCCN1CCCCCCCCNC(=N)NC1=O)NCC#C
Show InChI InChI=1S/C20H37N7O/c1-2-13-23-18(21)24-14-10-6-8-12-17-27-16-11-7-4-3-5-9-15-25-19(22)26-20(27)28/h1H,3-17H2,(H3,21,23,24)(H3,22,25,26,28)
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 3.13E+4n/an/an/an/an/an/an/an/a



Department of Biotechnology, Chemistry and Pharmacy, University of Siena, I-53100 Siena, Italy.

Curated by ChEMBL


Assay Description
Inhibition of Trichoderma viride chitinase incubated for 10 mins to 3 hrs using 4-nitrophenyl N-acetyl-beta-D-glucosaminide substrate by spectrophoto...

Bioorg Med Chem Lett 27: 3332-3336 (2017)


Article DOI: 10.1016/j.bmcl.2017.06.016
BindingDB Entry DOI: 10.7270/Q2HT2RSQ
More data for this
Ligand-Target Pair
Chitinase


(Hypocrea rufa)		BDBM50254180
PNG
(CHEMBL3558806)
Show SMILES CC(=C)CNC(=N)NCCCCCCN1CCCCCCCCNC(=N)NC1=O
Show InChI InChI=1S/C21H41N7O/c1-18(2)17-26-19(22)24-13-10-6-8-12-16-28-15-11-7-4-3-5-9-14-25-20(23)27-21(28)29/h1,3-17H2,2H3,(H3,22,24,26)(H3,23,25,27,29)
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 3.48E+4n/an/an/an/an/an/an/an/a



Department of Biotechnology, Chemistry and Pharmacy, University of Siena, I-53100 Siena, Italy.

Curated by ChEMBL


Assay Description
Inhibition of Trichoderma viride chitinase incubated for 10 mins to 3 hrs using 4-nitrophenyl N-acetyl-beta-D-glucosaminide substrate by spectrophoto...

Bioorg Med Chem Lett 27: 3332-3336 (2017)


Article DOI: 10.1016/j.bmcl.2017.06.016
BindingDB Entry DOI: 10.7270/Q2HT2RSQ
More data for this
Ligand-Target Pair
Chitinase


(Hypocrea rufa)		BDBM50254181
PNG
(CHEMBL3558803)
Show SMILES C\C=C\CNC(=N)NCCCCCCN1CCCCCCCCNC(=N)NC1=O
Show InChI InChI=1S/C21H41N7O/c1-2-3-14-24-19(22)25-15-11-7-9-13-18-28-17-12-8-5-4-6-10-16-26-20(23)27-21(28)29/h2-3H,4-18H2,1H3,(H3,22,24,25)(H3,23,26,27,29)/b3-2+
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 3.58E+4n/an/an/an/an/an/an/an/a



Department of Biotechnology, Chemistry and Pharmacy, University of Siena, I-53100 Siena, Italy.

Curated by ChEMBL


Assay Description
Inhibition of Trichoderma viride chitinase incubated for 10 mins to 3 hrs using 4-nitrophenyl N-acetyl-beta-D-glucosaminide substrate by spectrophoto...

Bioorg Med Chem Lett 27: 3332-3336 (2017)


Article DOI: 10.1016/j.bmcl.2017.06.016
BindingDB Entry DOI: 10.7270/Q2HT2RSQ
More data for this
Ligand-Target Pair
Chitinase


(Hypocrea rufa)		BDBM50254182
PNG
(CHEMBL3040830)
Show SMILES N=C(NCCCCCCCCN1CCCCCCCCNC(=N)NC1=O)NCC1CC1
Show InChI InChI=1S/C23H45N7O/c24-21(28-19-20-13-14-20)26-15-9-5-1-3-7-11-17-30-18-12-8-4-2-6-10-16-27-22(25)29-23(30)31/h20H,1-19H2,(H3,24,26,28)(H3,25,27,29,31)
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 4.20E+4n/an/an/an/an/an/an/an/a



Department of Biotechnology, Chemistry and Pharmacy, University of Siena, I-53100 Siena, Italy.

Curated by ChEMBL


Assay Description
Inhibition of Trichoderma viride chitinase incubated for 10 mins to 3 hrs using 4-nitrophenyl N-acetyl-beta-D-glucosaminide substrate by spectrophoto...

Bioorg Med Chem Lett 27: 3332-3336 (2017)


Article DOI: 10.1016/j.bmcl.2017.06.016
BindingDB Entry DOI: 10.7270/Q2HT2RSQ
More data for this
Ligand-Target Pair
Chitinase


(Hypocrea rufa)		BDBM50254179
PNG
(CHEMBL3558802)
Show SMILES CCNC(=N)NCCCCCCN1CCCCCCCCNC(=N)NC1=O
Show InChI InChI=1S/C19H39N7O/c1-2-22-17(20)23-13-10-6-8-12-16-26-15-11-7-4-3-5-9-14-24-18(21)25-19(26)27/h2-16H2,1H3,(H3,20,22,23)(H3,21,24,25,27)
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 4.53E+4n/an/an/an/an/an/an/an/a



Department of Biotechnology, Chemistry and Pharmacy, University of Siena, I-53100 Siena, Italy.

Curated by ChEMBL


Assay Description
Inhibition of Trichoderma viride chitinase incubated for 10 mins to 3 hrs using 4-nitrophenyl N-acetyl-beta-D-glucosaminide substrate by spectrophoto...

Bioorg Med Chem Lett 27: 3332-3336 (2017)


Article DOI: 10.1016/j.bmcl.2017.06.016
BindingDB Entry DOI: 10.7270/Q2HT2RSQ
More data for this
Ligand-Target Pair
Chitinase


(Hypocrea rufa)		BDBM50254183
PNG
(CHEMBL575667)
Show SMILES C\C=C\CNC(=N)NCCCCCCCCN1CCCCCCCCNC(=N)NC1=O
Show InChI InChI=1S/C23H45N7O/c1-2-3-16-26-21(24)27-17-12-8-4-6-10-14-19-30-20-15-11-7-5-9-13-18-28-22(25)29-23(30)31/h2-3H,4-20H2,1H3,(H3,24,26,27)(H3,25,28,29,31)/b3-2+
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PubMed
 5.08E+4n/an/an/an/an/an/an/an/a



Department of Biotechnology, Chemistry and Pharmacy, University of Siena, I-53100 Siena, Italy.

Curated by ChEMBL


Assay Description
Inhibition of Trichoderma viride chitinase incubated for 10 mins to 3 hrs using 4-nitrophenyl N-acetyl-beta-D-glucosaminide substrate by spectrophoto...

Bioorg Med Chem Lett 27: 3332-3336 (2017)


Article DOI: 10.1016/j.bmcl.2017.06.016
BindingDB Entry DOI: 10.7270/Q2HT2RSQ
More data for this
Ligand-Target Pair
Chitinase


(Hypocrea rufa)		BDBM50254171
PNG
(CHEMBL4069120)
Show SMILES CNC(=O)NC(=N)NCCCCCCCCN1CCCCCCOc2ccccc2CNC(=N)NC1=O
Show InChI InChI=1S/C26H44N8O3/c1-29-25(35)32-23(27)30-16-10-4-2-3-5-11-17-34-18-12-6-7-13-19-37-22-15-9-8-14-21(22)20-31-24(28)33-26(34)36/h8-9,14-15H,2-7,10-13,16-20H2,1H3,(H3,28,31,33,36)(H4,27,29,30,32,35)
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n/an/a 680n/an/an/an/an/an/a



Department of Biotechnology, Chemistry and Pharmacy, University of Siena, I-53100 Siena, Italy.

Curated by ChEMBL


Assay Description
Inhibition of Trichoderma viride chitinase incubated for 10 mins to 3 hrs using 4-nitrophenyl N-acetyl-beta-D-glucosaminide substrate by spectrophoto...

Bioorg Med Chem Lett 27: 3332-3336 (2017)


Article DOI: 10.1016/j.bmcl.2017.06.016
BindingDB Entry DOI: 10.7270/Q2HT2RSQ
More data for this
Ligand-Target Pair
Chitinase


(Hypocrea rufa)		BDBM50254176
PNG
(CHEMBL3040884)
Show SMILES C\C=C\CNC(=N)NCCCCCCCCN1CCCCCCOc2ccccc2CNC(=N)NC1=O
Show InChI InChI=1S/C28H47N7O2/c1-2-3-18-31-26(29)32-19-12-6-4-5-7-13-20-35-21-14-8-9-15-22-37-25-17-11-10-16-24(25)23-33-27(30)34-28(35)36/h2-3,10-11,16-17H,4-9,12-15,18-23H2,1H3,(H3,29,31,32)(H3,30,33,34,36)/b3-2+
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n/an/a 3.55E+4n/an/an/an/an/an/a



Department of Biotechnology, Chemistry and Pharmacy, University of Siena, I-53100 Siena, Italy.

Curated by ChEMBL


Assay Description
Inhibition of Trichoderma viride chitinase incubated for 10 mins to 3 hrs using 4-nitrophenyl N-acetyl-beta-D-glucosaminide substrate by spectrophoto...

Bioorg Med Chem Lett 27: 3332-3336 (2017)


Article DOI: 10.1016/j.bmcl.2017.06.016
BindingDB Entry DOI: 10.7270/Q2HT2RSQ
More data for this
Ligand-Target Pair
Chitinase


(Hypocrea rufa)		BDBM50254177
PNG
(CHEMBL3040820)
Show SMILES C\C=C\CNC(=N)NCCCCCCCCN1CCCCCOc2ccccc2CNC(=N)NC1=O
Show InChI InChI=1S/C27H45N7O2/c1-2-3-17-30-25(28)31-18-11-6-4-5-7-12-19-34-20-13-8-14-21-36-24-16-10-9-15-23(24)22-32-26(29)33-27(34)35/h2-3,9-10,15-16H,4-8,11-14,17-22H2,1H3,(H3,28,30,31)(H3,29,32,33,35)/b3-2+
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n/an/a 5.50E+4n/an/an/an/an/an/a



Department of Biotechnology, Chemistry and Pharmacy, University of Siena, I-53100 Siena, Italy.

Curated by ChEMBL


Assay Description
Inhibition of Trichoderma viride chitinase incubated for 10 mins to 3 hrs using 4-nitrophenyl N-acetyl-beta-D-glucosaminide substrate by spectrophoto...

Bioorg Med Chem Lett 27: 3332-3336 (2017)


Article DOI: 10.1016/j.bmcl.2017.06.016
BindingDB Entry DOI: 10.7270/Q2HT2RSQ
More data for this
Ligand-Target Pair
Chitinase


(Hypocrea rufa)		BDBM50254178
PNG
(CHEMBL3558827)
Show SMILES N=C(NCCCCCCN1CCCCCCCCNC(=N)NC1=O)NCC#C
Show InChI InChI=1S/C20H37N7O/c1-2-13-23-18(21)24-14-10-6-8-12-17-27-16-11-7-4-3-5-9-15-25-19(22)26-20(27)28/h1H,3-17H2,(H3,21,23,24)(H3,22,25,26,28)
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n/an/a 9.70E+4n/an/an/an/an/an/a



Department of Biotechnology, Chemistry and Pharmacy, University of Siena, I-53100 Siena, Italy.

Curated by ChEMBL


Assay Description
Inhibition of Trichoderma viride chitinase incubated for 10 mins to 3 hrs using 4-nitrophenyl N-acetyl-beta-D-glucosaminide substrate by spectrophoto...

Bioorg Med Chem Lett 27: 3332-3336 (2017)


Article DOI: 10.1016/j.bmcl.2017.06.016
BindingDB Entry DOI: 10.7270/Q2HT2RSQ
More data for this
Ligand-Target Pair
Chitinase


(Hypocrea rufa)		BDBM50254180
PNG
(CHEMBL3558806)
Show SMILES CC(=C)CNC(=N)NCCCCCCN1CCCCCCCCNC(=N)NC1=O
Show InChI InChI=1S/C21H41N7O/c1-18(2)17-26-19(22)24-13-10-6-8-12-16-28-15-11-7-4-3-5-9-14-25-20(23)27-21(28)29/h1,3-17H2,2H3,(H3,22,24,26)(H3,23,25,27,29)
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n/an/a 1.08E+5n/an/an/an/an/an/a



Department of Biotechnology, Chemistry and Pharmacy, University of Siena, I-53100 Siena, Italy.

Curated by ChEMBL


Assay Description
Inhibition of Trichoderma viride chitinase incubated for 10 mins to 3 hrs using 4-nitrophenyl N-acetyl-beta-D-glucosaminide substrate by spectrophoto...

Bioorg Med Chem Lett 27: 3332-3336 (2017)


Article DOI: 10.1016/j.bmcl.2017.06.016
BindingDB Entry DOI: 10.7270/Q2HT2RSQ
More data for this
Ligand-Target Pair
Chitinase


(Hypocrea rufa)		BDBM50254181
PNG
(CHEMBL3558803)
Show SMILES C\C=C\CNC(=N)NCCCCCCN1CCCCCCCCNC(=N)NC1=O
Show InChI InChI=1S/C21H41N7O/c1-2-3-14-24-19(22)25-15-11-7-9-13-18-28-17-12-8-5-4-6-10-16-26-20(23)27-21(28)29/h2-3H,4-18H2,1H3,(H3,22,24,25)(H3,23,26,27,29)/b3-2+
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n/an/a 1.11E+5n/an/an/an/an/an/a



Department of Biotechnology, Chemistry and Pharmacy, University of Siena, I-53100 Siena, Italy.

Curated by ChEMBL


Assay Description
Inhibition of Trichoderma viride chitinase incubated for 10 mins to 3 hrs using 4-nitrophenyl N-acetyl-beta-D-glucosaminide substrate by spectrophoto...

Bioorg Med Chem Lett 27: 3332-3336 (2017)


Article DOI: 10.1016/j.bmcl.2017.06.016
BindingDB Entry DOI: 10.7270/Q2HT2RSQ
More data for this
Ligand-Target Pair
Chitinase


(Hypocrea rufa)		BDBM50254182
PNG
(CHEMBL3040830)
Show SMILES N=C(NCCCCCCCCN1CCCCCCCCNC(=N)NC1=O)NCC1CC1
Show InChI InChI=1S/C23H45N7O/c24-21(28-19-20-13-14-20)26-15-9-5-1-3-7-11-17-30-18-12-8-4-2-6-10-16-27-22(25)29-23(30)31/h20H,1-19H2,(H3,24,26,28)(H3,25,27,29,31)
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n/an/a 1.30E+5n/an/an/an/an/an/a



Department of Biotechnology, Chemistry and Pharmacy, University of Siena, I-53100 Siena, Italy.

Curated by ChEMBL


Assay Description
Inhibition of Trichoderma viride chitinase incubated for 10 mins to 3 hrs using 4-nitrophenyl N-acetyl-beta-D-glucosaminide substrate by spectrophoto...

Bioorg Med Chem Lett 27: 3332-3336 (2017)


Article DOI: 10.1016/j.bmcl.2017.06.016
BindingDB Entry DOI: 10.7270/Q2HT2RSQ
More data for this
Ligand-Target Pair
Chitinase


(Hypocrea rufa)		BDBM50254179
PNG
(CHEMBL3558802)
Show SMILES CCNC(=N)NCCCCCCN1CCCCCCCCNC(=N)NC1=O
Show InChI InChI=1S/C19H39N7O/c1-2-22-17(20)23-13-10-6-8-12-16-26-15-11-7-4-3-5-9-14-24-18(21)25-19(26)27/h2-16H2,1H3,(H3,20,22,23)(H3,21,24,25,27)
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n/an/a 1.40E+5n/an/an/an/an/an/a



Department of Biotechnology, Chemistry and Pharmacy, University of Siena, I-53100 Siena, Italy.

Curated by ChEMBL


Assay Description
Inhibition of Trichoderma viride chitinase incubated for 10 mins to 3 hrs using 4-nitrophenyl N-acetyl-beta-D-glucosaminide substrate by spectrophoto...

Bioorg Med Chem Lett 27: 3332-3336 (2017)


Article DOI: 10.1016/j.bmcl.2017.06.016
BindingDB Entry DOI: 10.7270/Q2HT2RSQ
More data for this
Ligand-Target Pair
Chitinase


(Hypocrea rufa)		BDBM50254183
PNG
(CHEMBL575667)
Show SMILES C\C=C\CNC(=N)NCCCCCCCCN1CCCCCCCCNC(=N)NC1=O
Show InChI InChI=1S/C23H45N7O/c1-2-3-16-26-21(24)27-17-12-8-4-6-10-14-19-30-20-15-11-7-5-9-13-18-28-22(25)29-23(30)31/h2-3H,4-20H2,1H3,(H3,24,26,27)(H3,25,28,29,31)/b3-2+
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n/an/a 1.57E+5n/an/an/an/an/an/a



Department of Biotechnology, Chemistry and Pharmacy, University of Siena, I-53100 Siena, Italy.

Curated by ChEMBL


Assay Description
Inhibition of Trichoderma viride chitinase incubated for 10 mins to 3 hrs using 4-nitrophenyl N-acetyl-beta-D-glucosaminide substrate by spectrophoto...

Bioorg Med Chem Lett 27: 3332-3336 (2017)


Article DOI: 10.1016/j.bmcl.2017.06.016
BindingDB Entry DOI: 10.7270/Q2HT2RSQ
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%