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Compile Data Set for Download or QSAR

Found 9 hits of ph data with Target = 'Chitinase (chiA1)'   
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 (chiA1)


(Neosartorya fumigata (Aspergillus fumigatus))
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

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
MMDB
PC cid
PC sid
UniChem

Patents

MMDB
Article
PubMed
n/an/a 7.90E+4n/an/an/an/a5.537



University of Dundee



Assay Description
Enzyme inhibition assay using chitinase A1 from aspergillus fumigatus.


Chem Biol 17: 1275-81 (2010)


Article DOI: 10.1016/j.chembiol.2010.07.018
BindingDB Entry DOI: 10.7270/Q2JD4V85
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Chitinase (chiA1)


(Neosartorya fumigata (Aspergillus fumigatus))
BDBM81500
PNG
(Argifin-Derived Fragments, 2)
Show SMILES CCN=C(N)NC(=O)NC
Show InChI InChI=1S/C5H12N4O/c1-3-8-4(6)9-5(10)7-2/h3H2,1-2H3,(H4,6,7,8,9,10)
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 3.10E+5n/an/an/an/a5.537



University of Dundee



Assay Description
Enzyme inhibition assay using chitinase A1 from aspergillus fumigatus.


Chem Biol 17: 1275-81 (2010)


Article DOI: 10.1016/j.chembiol.2010.07.018
BindingDB Entry DOI: 10.7270/Q2JD4V85
More data for this
Ligand-Target Pair
Chitinase (chiA1)


(Neosartorya fumigata (Aspergillus fumigatus))
BDBM81501
PNG
(Argifin-Derived Fragments, 3)
Show SMILES CCCN=C(N)NC(=O)NC
Show InChI InChI=1S/C6H14N4O/c1-3-4-9-5(7)10-6(11)8-2/h3-4H2,1-2H3,(H4,7,8,9,10,11)
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 6.20E+4n/an/an/an/a5.537



University of Dundee



Assay Description
Enzyme inhibition assay using chitinase A1 from aspergillus fumigatus.


Chem Biol 17: 1275-81 (2010)


Article DOI: 10.1016/j.chembiol.2010.07.018
BindingDB Entry DOI: 10.7270/Q2JD4V85
More data for this
Ligand-Target Pair
Chitinase (chiA1)


(Neosartorya fumigata (Aspergillus fumigatus))
BDBM81502
PNG
(Argifin-Derived Fragments, 4)
Show SMILES CCCCN=C(N)NC(=O)NC
Show InChI InChI=1S/C7H16N4O/c1-3-4-5-10-6(8)11-7(12)9-2/h3-5H2,1-2H3,(H4,8,9,10,11,12)
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 3.80E+4n/an/an/an/a5.537



University of Dundee



Assay Description
Enzyme inhibition assay using chitinase A1 from aspergillus fumigatus.


Chem Biol 17: 1275-81 (2010)


Article DOI: 10.1016/j.chembiol.2010.07.018
BindingDB Entry DOI: 10.7270/Q2JD4V85
More data for this
Ligand-Target Pair
Chitinase (chiA1)


(Neosartorya fumigata (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
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
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
MMDB
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>3.80E+6n/an/an/an/a5.537



University of Dundee



Assay Description
Enzyme inhibition assay using chitinase A1 from aspergillus fumigatus.


Chem Biol 17: 1275-81 (2010)


Article DOI: 10.1016/j.chembiol.2010.07.018
BindingDB Entry DOI: 10.7270/Q2JD4V85
More data for this
Ligand-Target Pair
Chitinase (chiA1)


(Neosartorya fumigata (Aspergillus fumigatus))
BDBM81504
PNG
(Argifin-Derived Fragments, 6)
Show SMILES CNC(=O)NC(N)=Nc1ccccc1
Show InChI InChI=1S/C9H12N4O/c1-11-9(14)13-8(10)12-7-5-3-2-4-6-7/h2-6H,1H3,(H4,10,11,12,13,14)
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
MMDB
PC cid
PC sid
UniChem
MMDB
Article
PubMed
n/an/a 1.12E+5n/an/an/an/a5.537



University of Dundee



Assay Description
Enzyme inhibition assay using chitinase A1 from aspergillus fumigatus.


Chem Biol 17: 1275-81 (2010)


Article DOI: 10.1016/j.chembiol.2010.07.018
BindingDB Entry DOI: 10.7270/Q2JD4V85
More data for this
Ligand-Target Pair
Chitinase (chiA1)


(Neosartorya fumigata (Aspergillus fumigatus))
BDBM81505
PNG
(Argifin-Derived Fragments, 7)
Show SMILES CNC(=O)NC(N)=NCc1ccccc1
Show InChI InChI=1S/C10H14N4O/c1-12-10(15)14-9(11)13-7-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H4,11,12,13,14,15)
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 2.99E+5n/an/an/an/a5.537



University of Dundee



Assay Description
Enzyme inhibition assay using chitinase A1 from aspergillus fumigatus.


Chem Biol 17: 1275-81 (2010)


Article DOI: 10.1016/j.chembiol.2010.07.018
BindingDB Entry DOI: 10.7270/Q2JD4V85
More data for this
Ligand-Target Pair
Chitinase (chiA1)


(Neosartorya fumigata (Aspergillus fumigatus))
BDBM81506
PNG
(Allosamidin)
Show SMILES CN(C)C1=NC2C(O)C(OC3OC(CO)C(OC4OC(CO)C(O)C(O)C4NC(C)=O)C(O)C3CC(C)=O)C(CO)C2O1
Show InChI InChI=1S/C26H43N3O14/c1-9(33)5-11-17(35)23(42-25-16(27-10(2)34)19(37)18(36)13(7-31)39-25)14(8-32)40-24(11)41-22-12(6-30)21-15(20(22)38)28-26(43-21)29(3)4/h11-25,30-32,35-38H,5-8H2,1-4H3,(H,27,34)
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.27E+5n/an/an/an/a5.537



University of Dundee



Assay Description
Enzyme inhibition assay using chitinase A1 from aspergillus fumigatus.


Chem Biol 17: 1275-81 (2010)


Article DOI: 10.1016/j.chembiol.2010.07.018
BindingDB Entry DOI: 10.7270/Q2JD4V85
More data for this
Ligand-Target Pair
Chitinase (chiA1)


(Neosartorya fumigata (Aspergillus fumigatus))
BDBM81503
PNG
(Argifin-Derived Fragments, 5)
Show SMILES CNC(=O)NC(N)=NC1CCCCC1
Show InChI InChI=1S/C9H18N4O/c1-11-9(14)13-8(10)12-7-5-3-2-4-6-7/h7H,2-6H2,1H3,(H4,10,11,12,13,14)
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 4.20E+4n/an/an/an/a5.537



University of Dundee



Assay Description
Enzyme inhibition assay using chitinase A1 from aspergillus fumigatus.


Chem Biol 17: 1275-81 (2010)


Article DOI: 10.1016/j.chembiol.2010.07.018
BindingDB Entry DOI: 10.7270/Q2JD4V85
More data for this
Ligand-Target Pair