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PubMed code 24900325

Compile data set for download or QSAR
Found 10 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
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
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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n/an/a 200n/an/an/an/an/an/a



TBA

Curated by ChEMBL


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


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


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


(Mus musculus)
BDBM81508
PNG
(Bisdionin C)
Show SMILES Cn1cnc2n(C)c(=O)n(CCCn3c(=O)n(C)c4ncn(C)c4c3=O)c(=O)c12
Show InChI InChI=1S/C17H20N8O4/c1-20-8-18-12-10(20)14(26)24(16(28)22(12)3)6-5-7-25-15(27)11-13(19-9-21(11)2)23(4)17(25)29/h8-9H,5-7H2,1-4H3
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n/an/a 3.40E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of AMCase in BALB/c mouse lung homogenate using 4-methyumbelliferyl-beta-B-N,N'-diacetylchitobiose after 10 mins


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


Article DOI: 10.1021/ml200008b
BindingDB Entry DOI: 10.7270/Q2RJ4KH7
More data for this
Ligand-Target Pair
Endochitinase B1


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



TBA

Curated by ChEMBL


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


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


Article DOI: 10.1021/ml200008b
BindingDB Entry DOI: 10.7270/Q2RJ4KH7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Endochitinase B1


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



TBA

Curated by ChEMBL


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


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


Article DOI: 10.1021/ml200008b
BindingDB Entry DOI: 10.7270/Q2RJ4KH7
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Endochitinase B1


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



TBA

Curated by ChEMBL


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


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


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


(Mus musculus)
BDBM50388141
PNG
(CHEMBL1232048)
Show SMILES Cn1cnc2n(C)c(=O)n(CCn3c(=O)n(C)c4ncn(C)c4c3=O)c(=O)c12
Show InChI InChI=1S/C16H18N8O4/c1-19-7-17-11-9(19)13(25)23(15(27)21(11)3)5-6-24-14(26)10-12(18-8-20(10)2)22(4)16(24)28/h7-8H,5-6H2,1-4H3
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n/an/a 9.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of AMCase in BALB/c mouse lung homogenate using 4-methyumbelliferyl-beta-B-N,N'-diacetylchitobiose after 10 mins


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


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


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



TBA

Curated by ChEMBL


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


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


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


(Neosartorya fumigata (Aspergillus fumigatus))
BDBM50388142
PNG
(CHEMBL2058173)
Show SMILES Cn1cnc2n(C)c(=O)n(CCCCn3c(=O)n(C)c4ncn(C)c4c3=O)c(=O)c12
Show InChI InChI=1S/C18H22N8O4/c1-21-9-19-13-11(21)15(27)25(17(29)23(13)3)7-5-6-8-26-16(28)12-14(20-10-22(12)2)24(4)18(26)30/h9-10H,5-8H2,1-4H3
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PubMed
n/an/a>1.00E+6n/an/an/an/an/an/a



TBA

Curated by ChEMBL


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


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


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


(Neosartorya fumigata (Aspergillus fumigatus))
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>1.00E+6n/an/an/an/an/an/a



TBA

Curated by ChEMBL


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


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


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


(Neosartorya fumigata (Aspergillus fumigatus))
BDBM50388141
PNG
(CHEMBL1232048)
Show SMILES Cn1cnc2n(C)c(=O)n(CCn3c(=O)n(C)c4ncn(C)c4c3=O)c(=O)c12
Show InChI InChI=1S/C16H18N8O4/c1-19-7-17-11-9(19)13(25)23(15(27)21(11)3)5-6-24-14(26)10-12(18-8-20(10)2)22(4)16(24)28/h7-8H,5-6H2,1-4H3
PDB
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CHEMBL
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Article
PubMed
n/an/a>1.00E+6n/an/an/an/an/an/a



TBA

Curated by ChEMBL


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


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


Article DOI: 10.1021/ml200008b
BindingDB Entry DOI: 10.7270/Q2RJ4KH7
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%