Compile Data Set for Download or QSAR

Found 19 hits Enz. Inhib. hit(s) with all data for entry = 1321   

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
Endochitinase B1 (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 KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	3.70E+4	-26.3	1.26E+5	n/a	n/a	n/a	n/a	5.5	37
University of Dundee					Assay Description The IC50s of inhibitor against the human chitinase were determined using the fluorogenic substrate 4MU-NAG3. The fluorescence of the liberated 4MU wa...				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)
Chitotriosidase-1 (Homo sapiens (Human))	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 KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	9.80E+4	n/a	n/a	n/a	n/a	5.5	30
University of Dundee					Assay Description The IC50s of inhibitor against the human chitinase were determined using the fluorogenic substrate 4MU-NAG3. The fluorescence of the liberated 4MU wa...				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
cAMP-specific 3',5'-cyclic phosphodiesterase 4A (Homo sapiens (Human))	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 KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank PDB Article PubMed	n/a	n/a	1.68E+5	n/a	n/a	n/a	n/a	7.5	30
University of Dundee					Assay Description Phosphodiesterase 4A (PDE4A) was assayed using an Sf9-expressed GST-fusion, and activity was monitored by hydrolysis of [3H]cAMP to [3H]AMP using the...				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)
Chitotriosidase-1 (Homo sapiens (Human))	BDBM10849 (1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-d...) Show SMILES Cn1cnc2n(C)c(=O)n(C)c(=O)c12 Show InChI InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	2.57E+5	n/a	n/a	n/a	n/a	5.5	30
University of Dundee					Assay Description The IC50s of inhibitor against the human chitinase were determined using the fluorogenic substrate 4MU-NAG3. The fluorescence of the liberated 4MU wa...				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
cAMP-specific 3',5'-cyclic phosphodiesterase 4A (Homo sapiens (Human))	BDBM10847 (1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dion...) Show SMILES Cn1c2nc[nH]c2c(=O)n(C)c1=O Show InChI InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank Article PubMed	n/a	n/a	3.86E+5	n/a	n/a	n/a	n/a	7.5	30
University of Dundee					Assay Description Phosphodiesterase 4A (PDE4A) was assayed using an Sf9-expressed GST-fusion, and activity was monitored by hydrolysis of [3H]cAMP to [3H]AMP using the...				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 (docked)
Endochitinase B1 (Aspergillus fumigatus)	BDBM10849 (1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-d...) Show SMILES Cn1cnc2n(C)c(=O)n(C)c(=O)c12 Show InChI InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL DrugBank KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	4.69E+5	n/a	n/a	n/a	n/a	5.5	37
University of Dundee					Assay Description The IC50s of inhibitor against the human chitinase were determined using the fluorogenic substrate 4MU-NAG3. The fluorescence of the liberated 4MU wa...				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)
Chitotriosidase-1 (Homo sapiens (Human))	BDBM10847 (1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dion...) Show SMILES Cn1c2nc[nH]c2c(=O)n(C)c1=O Show InChI InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	>5.00E+5	n/a	n/a	n/a	n/a	5.5	30
University of Dundee					Assay Description The IC50s of inhibitor against the human chitinase were determined using the fluorogenic substrate 4MU-NAG3. The fluorescence of the liberated 4MU wa...				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
cAMP-specific 3',5'-cyclic phosphodiesterase 4A (Homo sapiens (Human))	BDBM10849 (1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-d...) Show SMILES Cn1cnc2n(C)c(=O)n(C)c(=O)c12 Show InChI InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank Article PubMed	n/a	n/a	7.47E+5	n/a	n/a	n/a	n/a	7.5	30
University of Dundee					Assay Description Phosphodiesterase 4A (PDE4A) was assayed using an Sf9-expressed GST-fusion, and activity was monitored by hydrolysis of [3H]cAMP to [3H]AMP using the...				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 (docked)
Endochitinase B1 (Aspergillus fumigatus)	BDBM10847 (1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dion...) Show SMILES Cn1c2nc[nH]c2c(=O)n(C)c1=O Show InChI InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	1.50E+6	n/a	n/a	n/a	n/a	5.5	37
University of Dundee					Assay Description The IC50s of inhibitor against the human chitinase were determined using the fluorogenic substrate 4MU-NAG3. The fluorescence of the liberated 4MU wa...				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)
Endochitinase B1 [T138A] (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 UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	n/a	n/a	n/a	6.50E+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)
Endochitinase B1 [R301K] (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 UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	n/a	n/a	n/a	1.70E+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)
Endochitinase B1 [E177A] (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 UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	n/a	n/a	n/a	3.60E+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)
Endochitinase B1 [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 UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE 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)
Endochitinase B1 [E322A] (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 UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	n/a	n/a	n/a	4.50E+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)
Endochitinase B1 [D246A] (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 UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	n/a	n/a	n/a	6.20E+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)
Endochitinase B1 [D175A] (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 UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	n/a	n/a	n/a	1.00E+5	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)
Endochitinase B1 [A217G] (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 UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	n/a	n/a	n/a	7.70E+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)
Endochitinase B1 [Y245F] (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 UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	n/a	n/a	n/a	6.40E+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)
Endochitinase B1 (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 KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	n/a	n/a	n/a	4.30E+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)