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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 400.3
BDBM81508
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Wt: 386.3
BDBM50388141
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 8 hits in this display   
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


(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 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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Article
PubMed
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
Chitinase


(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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Article
PubMed
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)
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
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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
Acidic mammalian chitinase (AMCase)


(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 2.00E+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
3D
3D Structure (crystal)
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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CHEMBL
MMDB
PC cid
PC sid
PDB
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Article
PubMed
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))
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
PDB
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MMDB
PC cid
PC sid
PDB
UniChem

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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
MMDB

UniProtKB/SwissProt

B.MOAD
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CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Similars

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