Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'Chitinase Mutant (M243A)'   

Target/Host (Institution)	Ligand	Target/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	pH	Temp °C
Chitinase Mutant (M243A) (Aspergillus fumigatus)	BDBM10850 (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	PDB MMDB B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	n/a	n/a	n/a	1.80E+4	n/a	n/a	n/a	n/a	n/a
University of Dundee					Assay Description Fluorescence measurements were carried out with a Varian Cary Eclipse fluorescence spectrophotometer. Emission spectra were recorded from 330-360 nm ...				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				3D Structure (crystal)
Chitinase Mutant (M243A) (Aspergillus fumigatus)	BDBM10854 (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	PDB MMDB B.MOAD GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid UniChem	MMDB Article PubMed	n/a	n/a	n/a	9.39E+3	n/a	n/a	n/a	n/a	n/a
University of Dundee					Assay Description Fluorescence measurements were carried out with a Varian Cary Eclipse fluorescence spectrophotometer. Emission spectra were recorded from 330-360 nm ...				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 Mutant (M243A) (Aspergillus fumigatus)	BDBM10853 ((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 B.MOAD GoogleScholar AffyNet	MMDB PC cid PC sid UniChem Similars	MMDB Article PubMed	n/a	n/a	n/a	1.73E+3	n/a	n/a	n/a	n/a	n/a
University of Dundee					Assay Description Fluorescence measurements were carried out with a Varian Cary Eclipse fluorescence spectrophotometer. Emission spectra were recorded from 330-360 nm ...				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