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Compile Data Set for Download or QSAR

Found 91 hits with Last Name = 'moody' and Initial = 'cj'   
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
Indoleamine 2,3-dioxygenase


(Homo sapiens (Human))
BDBM50428068
PNG
(CHEMBL2322655 | Cinnabarinic acid)
Show SMILES Nc1c(C(O)=O)c2nc3c(cccc3oc2cc1=O)C(O)=O
Show InChI InChI=1S/C14H8N2O6/c15-10-6(17)4-8-12(9(10)14(20)21)16-11-5(13(18)19)2-1-3-7(11)22-8/h1-4H,15H2,(H,18,19)(H,20,21)
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326n/an/an/an/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
Inhibition of human recombinant N-terminus 6X-histidine-tagged indoleamine 2,3-dioxygenase expressed in Escherichia coli assessed as inhibition of L-...


J Med Chem 56: 3310-7 (2013)


Article DOI: 10.1021/jm400049z
BindingDB Entry DOI: 10.7270/Q29C6ZRX
More data for this
Ligand-Target Pair
Heat Shock Protein 90 (Hsp90)


(Saccharomyces cerevisiae)
BDBM15361
PNG
((1aR,2Z,4E,14R,15aR)-8-chloro-9,11-dihydroxy-14-me...)
Show SMILES [H][C@@]12C[C@@H](C)OC(=O)c3c(O)cc(O)c(Cl)c3CC(=O)C=CC=C[C@@]1([H])O2 |r,w:22.22,20.20|
Show InChI InChI=1S/C18H17ClO6/c1-9-6-15-14(25-15)5-3-2-4-10(20)7-11-16(18(23)24-9)12(21)8-13(22)17(11)19/h2-5,8-9,14-15,21-22H,6-7H2,1H3/t9-,14-,15-/m1/s1
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n/an/a 30n/an/an/an/an/an/a



University of Nottingham



Assay Description
Binding competition assay with a fluorescent probe.


Chem Biol 13: 1203-15 (2006)


Article DOI: 10.1016/j.chembiol.2006.09.015
BindingDB Entry DOI: 10.7270/Q2930RMM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Heat Shock Protein 90 (Hsp90)


(Saccharomyces cerevisiae)
BDBM15361
PNG
((1aR,2Z,4E,14R,15aR)-8-chloro-9,11-dihydroxy-14-me...)
Show SMILES [H][C@@]12C[C@@H](C)OC(=O)c3c(O)cc(O)c(Cl)c3CC(=O)C=CC=C[C@@]1([H])O2 |r,w:22.22,20.20|
Show InChI InChI=1S/C18H17ClO6/c1-9-6-15-14(25-15)5-3-2-4-10(20)7-11-16(18(23)24-9)12(21)8-13(22)17(11)19/h2-5,8-9,14-15,21-22H,6-7H2,1H3/t9-,14-,15-/m1/s1
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n/an/a 47n/an/an/an/an/an/a



University of Nottingham



Assay Description
Binding competition assay with a fluorescent probe.


Chem Biol 13: 1203-15 (2006)


Article DOI: 10.1016/j.chembiol.2006.09.015
BindingDB Entry DOI: 10.7270/Q2930RMM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Heat Shock Protein 90 (Hsp90)


(Saccharomyces cerevisiae)
BDBM68248
PNG
(Microlactone, 15a)
Show SMILES Oc1cc(O)c2c(CC(=O)CCCC\C=C\CCOC2=O)c1Cl |t:14|
Show InChI InChI=1S/C17H19ClO5/c18-16-12-9-11(19)7-5-3-1-2-4-6-8-23-17(22)15(12)13(20)10-14(16)21/h2,4,10,20-21H,1,3,5-9H2/b4-2+
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n/an/a 100n/an/an/an/an/an/a



University of Nottingham



Assay Description
Binding competition assay with a fluorescent probe.


Chem Biol 13: 1203-15 (2006)


Article DOI: 10.1016/j.chembiol.2006.09.015
BindingDB Entry DOI: 10.7270/Q2930RMM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Heat Shock Protein 90 (Hsp90)


(Saccharomyces cerevisiae)
BDBM68256
PNG
(Microlactone, 15c)
Show SMILES C[C@@H]1C\C=C\CCCCC(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1 |r,t:3|
Show InChI InChI=1S/C18H21ClO5/c1-11-7-5-3-2-4-6-8-12(20)9-13-16(18(23)24-11)14(21)10-15(22)17(13)19/h3,5,10-11,21-22H,2,4,6-9H2,1H3/b5-3+/t11-/m1/s1
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n/an/a 100n/an/an/an/an/an/a



University of Nottingham



Assay Description
Binding competition assay with a fluorescent probe.


Chem Biol 13: 1203-15 (2006)


Article DOI: 10.1016/j.chembiol.2006.09.015
BindingDB Entry DOI: 10.7270/Q2930RMM
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Heat Shock Protein 90 (Hsp90)


(Saccharomyces cerevisiae)
BDBM68263
PNG
(Microlactone, 15h)
Show SMILES Oc1cc(O)c2c(CC(=O)CCCCCC=CCCOC2=O)c1Cl |w:17.16,15.14|
Show InChI InChI=1S/C18H21ClO5/c19-17-13-10-12(20)8-6-4-2-1-3-5-7-9-24-18(23)16(13)14(21)11-15(17)22/h3,5,11,21-22H,1-2,4,6-10H2
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n/an/a 100n/an/an/an/an/an/a



University of Nottingham



Assay Description
Binding competition assay with a fluorescent probe.


Chem Biol 13: 1203-15 (2006)


Article DOI: 10.1016/j.chembiol.2006.09.015
BindingDB Entry DOI: 10.7270/Q2930RMM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Heat Shock Protein 90 (Hsp90)


(Saccharomyces cerevisiae)
BDBM68248
PNG
(Microlactone, 15a)
Show SMILES Oc1cc(O)c2c(CC(=O)CCCC\C=C\CCOC2=O)c1Cl |t:14|
Show InChI InChI=1S/C17H19ClO5/c18-16-12-9-11(19)7-5-3-1-2-4-6-8-23-17(22)15(12)13(20)10-14(16)21/h2,4,10,20-21H,1,3,5-9H2/b4-2+
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n/an/a 120n/an/an/an/an/an/a



University of Nottingham



Assay Description
Binding competition assay with a fluorescent probe.


Chem Biol 13: 1203-15 (2006)


Article DOI: 10.1016/j.chembiol.2006.09.015
BindingDB Entry DOI: 10.7270/Q2930RMM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Heat Shock Protein 90 (Hsp90)


(Saccharomyces cerevisiae)
BDBM68264
PNG
(Microlactone, 15i)
Show SMILES C[C@@H]1CC=CCCCCCC(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1 |r,w:2.2,4.4|
Show InChI InChI=1S/C19H23ClO5/c1-12-8-6-4-2-3-5-7-9-13(21)10-14-17(19(24)25-12)15(22)11-16(23)18(14)20/h4,6,11-12,22-23H,2-3,5,7-10H2,1H3/t12-/m1/s1
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n/an/a 160n/an/an/an/an/an/a



University of Nottingham



Assay Description
Binding competition assay with a fluorescent probe.


Chem Biol 13: 1203-15 (2006)


Article DOI: 10.1016/j.chembiol.2006.09.015
BindingDB Entry DOI: 10.7270/Q2930RMM
More data for this
Ligand-Target Pair
Heat Shock Protein 90 (Hsp90)


(Saccharomyces cerevisiae)
BDBM68250
PNG
(Microlactone, 15b)
Show SMILES CC1C\C=C\CCCCC(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1 |t:3|
Show InChI InChI=1S/C18H21ClO5/c1-11-7-5-3-2-4-6-8-12(20)9-13-16(18(23)24-11)14(21)10-15(22)17(13)19/h3,5,10-11,21-22H,2,4,6-9H2,1H3/b5-3+
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n/an/a 160n/an/an/an/an/an/a



University of Nottingham



Assay Description
Binding competition assay with a fluorescent probe.


Chem Biol 13: 1203-15 (2006)


Article DOI: 10.1016/j.chembiol.2006.09.015
BindingDB Entry DOI: 10.7270/Q2930RMM
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Heat Shock Protein 90 (Hsp90)


(Saccharomyces cerevisiae)
BDBM68263
PNG
(Microlactone, 15h)
Show SMILES Oc1cc(O)c2c(CC(=O)CCCCCC=CCCOC2=O)c1Cl |w:17.16,15.14|
Show InChI InChI=1S/C18H21ClO5/c19-17-13-10-12(20)8-6-4-2-1-3-5-7-9-24-18(23)16(13)14(21)11-15(17)22/h3,5,11,21-22H,1-2,4,6-10H2
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n/an/a 160n/an/an/an/an/an/a



University of Nottingham



Assay Description
Binding competition assay with a fluorescent probe.


Chem Biol 13: 1203-15 (2006)


Article DOI: 10.1016/j.chembiol.2006.09.015
BindingDB Entry DOI: 10.7270/Q2930RMM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Heat Shock Protein 90 (Hsp90)


(Saccharomyces cerevisiae)
BDBM68249
PNG
(Microlactone, 16a)
Show SMILES Oc1cc(O)c2c(CC(=O)CCCC[C@H]3O[C@@H]3CCOC2=O)c1Cl |r|
Show InChI InChI=1S/C17H19ClO6/c18-16-10-7-9(19)3-1-2-4-13-14(24-13)5-6-23-17(22)15(10)11(20)8-12(16)21/h8,13-14,20-21H,1-7H2/t13-,14-/m1/s1
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n/an/a 190n/an/an/an/an/an/a



University of Nottingham



Assay Description
Binding competition assay with a fluorescent probe.


Chem Biol 13: 1203-15 (2006)


Article DOI: 10.1016/j.chembiol.2006.09.015
BindingDB Entry DOI: 10.7270/Q2930RMM
More data for this
Ligand-Target Pair
Heat Shock Protein 90 (Hsp90)


(Saccharomyces cerevisiae)
BDBM15361
PNG
((1aR,2Z,4E,14R,15aR)-8-chloro-9,11-dihydroxy-14-me...)
Show SMILES [H][C@@]12C[C@@H](C)OC(=O)c3c(O)cc(O)c(Cl)c3CC(=O)C=CC=C[C@@]1([H])O2 |r,w:22.22,20.20|
Show InChI InChI=1S/C18H17ClO6/c1-9-6-15-14(25-15)5-3-2-4-10(20)7-11-16(18(23)24-9)12(21)8-13(22)17(11)19/h2-5,8-9,14-15,21-22H,6-7H2,1H3/t9-,14-,15-/m1/s1
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n/an/a 200n/an/an/an/an/an/a



University of Nottingham



Assay Description
A colorimetric assay for the release of inorganic phosphate upon hydrolysis of ATP was used to determine the potency of Hsp 90 inhibitor against enzy...


Chem Biol 13: 1203-15 (2006)


Article DOI: 10.1016/j.chembiol.2006.09.015
BindingDB Entry DOI: 10.7270/Q2930RMM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Heat Shock Protein 90 (Hsp90)


(Saccharomyces cerevisiae)
BDBM68264
PNG
(Microlactone, 15i)
Show SMILES C[C@@H]1CC=CCCCCCC(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1 |r,w:2.2,4.4|
Show InChI InChI=1S/C19H23ClO5/c1-12-8-6-4-2-3-5-7-9-13(21)10-14-17(19(24)25-12)15(22)11-16(23)18(14)20/h4,6,11-12,22-23H,2-3,5,7-10H2,1H3/t12-/m1/s1
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n/an/a 220n/an/an/an/an/an/a



University of Nottingham



Assay Description
Binding competition assay with a fluorescent probe.


Chem Biol 13: 1203-15 (2006)


Article DOI: 10.1016/j.chembiol.2006.09.015
BindingDB Entry DOI: 10.7270/Q2930RMM
More data for this
Ligand-Target Pair
Heat Shock Protein 90 (Hsp90)


(Saccharomyces cerevisiae)
BDBM68266
PNG
(Microlactone, 15j)
Show SMILES Oc1cc(O)c2c(CC(=O)CCCCCCC=CCCOC2=O)c1Cl |w:18.17,16.15|
Show InChI InChI=1S/C19H23ClO5/c20-18-14-11-13(21)9-7-5-3-1-2-4-6-8-10-25-19(24)17(14)15(22)12-16(18)23/h4,6,12,22-23H,1-3,5,7-11H2
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n/an/a 240n/an/an/an/an/an/a



University of Nottingham



Assay Description
Binding competition assay with a fluorescent probe.


Chem Biol 13: 1203-15 (2006)


Article DOI: 10.1016/j.chembiol.2006.09.015
BindingDB Entry DOI: 10.7270/Q2930RMM
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Heat Shock Protein 90 (Hsp90)


(Saccharomyces cerevisiae)
BDBM68251
PNG
(Microlactone, 16b)
Show SMILES CC1C[C@H]2O[C@@H]2CCCCC(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1 |r,w:1.0|
Show InChI InChI=1S/C18H21ClO6/c1-9-6-15-14(25-15)5-3-2-4-10(20)7-11-16(18(23)24-9)12(21)8-13(22)17(11)19/h8-9,14-15,21-22H,2-7H2,1H3/t9?,14-,15-/m1/s1
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n/an/a 250n/an/an/an/an/an/a



University of Nottingham



Assay Description
Binding competition assay with a fluorescent probe.


Chem Biol 13: 1203-15 (2006)


Article DOI: 10.1016/j.chembiol.2006.09.015
BindingDB Entry DOI: 10.7270/Q2930RMM
More data for this
Ligand-Target Pair
Heat Shock Protein 90 (Hsp90)


(Saccharomyces cerevisiae)
BDBM68251
PNG
(Microlactone, 16b)
Show SMILES CC1C[C@H]2O[C@@H]2CCCCC(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1 |r,w:1.0|
Show InChI InChI=1S/C18H21ClO6/c1-9-6-15-14(25-15)5-3-2-4-10(20)7-11-16(18(23)24-9)12(21)8-13(22)17(11)19/h8-9,14-15,21-22H,2-7H2,1H3/t9?,14-,15-/m1/s1
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University of Nottingham



Assay Description
Binding competition assay with a fluorescent probe.


Chem Biol 13: 1203-15 (2006)


Article DOI: 10.1016/j.chembiol.2006.09.015
BindingDB Entry DOI: 10.7270/Q2930RMM
More data for this
Ligand-Target Pair
Heat Shock Protein 90 (Hsp90)


(Saccharomyces cerevisiae)
BDBM68250
PNG
(Microlactone, 15b)
Show SMILES CC1C\C=C\CCCCC(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1 |t:3|
Show InChI InChI=1S/C18H21ClO5/c1-11-7-5-3-2-4-6-8-12(20)9-13-16(18(23)24-11)14(21)10-15(22)17(13)19/h3,5,10-11,21-22H,2,4,6-9H2,1H3/b5-3+
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n/an/a 310n/an/an/an/an/an/a



University of Nottingham



Assay Description
Binding competition assay with a fluorescent probe.


Chem Biol 13: 1203-15 (2006)


Article DOI: 10.1016/j.chembiol.2006.09.015
BindingDB Entry DOI: 10.7270/Q2930RMM
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Heat Shock Protein 90 (Hsp90)


(Saccharomyces cerevisiae)
BDBM68249
PNG
(Microlactone, 16a)
Show SMILES Oc1cc(O)c2c(CC(=O)CCCC[C@H]3O[C@@H]3CCOC2=O)c1Cl |r|
Show InChI InChI=1S/C17H19ClO6/c18-16-10-7-9(19)3-1-2-4-13-14(24-13)5-6-23-17(22)15(10)11(20)8-12(16)21/h8,13-14,20-21H,1-7H2/t13-,14-/m1/s1
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University of Nottingham



Assay Description
Binding competition assay with a fluorescent probe.


Chem Biol 13: 1203-15 (2006)


Article DOI: 10.1016/j.chembiol.2006.09.015
BindingDB Entry DOI: 10.7270/Q2930RMM
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase


(Homo sapiens (Human))
BDBM50428068
PNG
(CHEMBL2322655 | Cinnabarinic acid)
Show SMILES Nc1c(C(O)=O)c2nc3c(cccc3oc2cc1=O)C(O)=O
Show InChI InChI=1S/C14H8N2O6/c15-10-6(17)4-8-12(9(10)14(20)21)16-11-5(13(18)19)2-1-3-7(11)22-8/h1-4H,15H2,(H,18,19)(H,20,21)
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n/an/a 460n/an/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
Inhibition of human recombinant N-terminus 6X-histidine-tagged indoleamine 2,3-dioxygenase expressed in Escherichia coli assessed as inhibition of L-...


J Med Chem 56: 3310-7 (2013)


Article DOI: 10.1021/jm400049z
BindingDB Entry DOI: 10.7270/Q29C6ZRX
More data for this
Ligand-Target Pair
Heat Shock Protein 90 (Hsp90)


(Saccharomyces cerevisiae)
BDBM68260
PNG
(Microlactone, 15f cis)
Show SMILES Oc1cc(O)c2c(CC(=O)CCC\C=C/CCOC2=O)c1Cl |c:13|
Show InChI InChI=1S/C16H17ClO5/c17-15-11-8-10(18)6-4-2-1-3-5-7-22-16(21)14(11)12(19)9-13(15)20/h1,3,9,19-20H,2,4-8H2/b3-1-
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n/an/a 500n/an/an/an/an/an/a



University of Nottingham



Assay Description
Binding competition assay with a fluorescent probe.


Chem Biol 13: 1203-15 (2006)


Article DOI: 10.1016/j.chembiol.2006.09.015
BindingDB Entry DOI: 10.7270/Q2930RMM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Heat Shock Protein 90 (Hsp90)


(Saccharomyces cerevisiae)
BDBM68255
PNG
(Microlactone, 14c)
Show SMILES C[C@@H]1C\C=C\CCCCC(=O)Cc2cc(O)cc(O)c2C(=O)O1 |r,t:3|
Show InChI InChI=1S/C18H22O5/c1-12-7-5-3-2-4-6-8-14(19)9-13-10-15(20)11-16(21)17(13)18(22)23-12/h3,5,10-12,20-21H,2,4,6-9H2,1H3/b5-3+/t12-/m1/s1
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n/an/a 500n/an/an/an/an/an/a



University of Nottingham



Assay Description
Binding competition assay with a fluorescent probe.


Chem Biol 13: 1203-15 (2006)


Article DOI: 10.1016/j.chembiol.2006.09.015
BindingDB Entry DOI: 10.7270/Q2930RMM
More data for this
Ligand-Target Pair
Heat Shock Protein 90 (Hsp90)


(Saccharomyces cerevisiae)
BDBM68255
PNG
(Microlactone, 14c)
Show SMILES C[C@@H]1C\C=C\CCCCC(=O)Cc2cc(O)cc(O)c2C(=O)O1 |r,t:3|
Show InChI InChI=1S/C18H22O5/c1-12-7-5-3-2-4-6-8-14(19)9-13-10-15(20)11-16(21)17(13)18(22)23-12/h3,5,10-12,20-21H,2,4,6-9H2,1H3/b5-3+/t12-/m1/s1
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n/an/a 540n/an/an/an/an/an/a



University of Nottingham



Assay Description
Binding competition assay with a fluorescent probe.


Chem Biol 13: 1203-15 (2006)


Article DOI: 10.1016/j.chembiol.2006.09.015
BindingDB Entry DOI: 10.7270/Q2930RMM
More data for this
Ligand-Target Pair
Heat Shock Protein 90 (Hsp90)


(Saccharomyces cerevisiae)
BDBM68261
PNG
(Microlactone, 15f trans)
Show SMILES Oc1cc(O)c2c(CC(=O)CCC\C=C\CCOC2=O)c1Cl |t:13|
Show InChI InChI=1S/C16H17ClO5/c17-15-11-8-10(18)6-4-2-1-3-5-7-22-16(21)14(11)12(19)9-13(15)20/h1,3,9,19-20H,2,4-8H2/b3-1+
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n/an/a 590n/an/an/an/an/an/a



University of Nottingham



Assay Description
Binding competition assay with a fluorescent probe.


Chem Biol 13: 1203-15 (2006)


Article DOI: 10.1016/j.chembiol.2006.09.015
BindingDB Entry DOI: 10.7270/Q2930RMM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Heat Shock Protein 90 (Hsp90)


(Saccharomyces cerevisiae)
BDBM68263
PNG
(Microlactone, 15h)
Show SMILES Oc1cc(O)c2c(CC(=O)CCCCCC=CCCOC2=O)c1Cl |w:17.16,15.14|
Show InChI InChI=1S/C18H21ClO5/c19-17-13-10-12(20)8-6-4-2-1-3-5-7-9-24-18(23)16(13)14(21)11-15(17)22/h3,5,11,21-22H,1-2,4,6-10H2
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n/an/a 760n/an/an/an/an/an/a



University of Nottingham



Assay Description
A colorimetric assay for the release of inorganic phosphate upon hydrolysis of ATP was used to determine the potency of Hsp 90 inhibitor against enzy...


Chem Biol 13: 1203-15 (2006)


Article DOI: 10.1016/j.chembiol.2006.09.015
BindingDB Entry DOI: 10.7270/Q2930RMM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Heat Shock Protein 90 (Hsp90)


(Saccharomyces cerevisiae)
BDBM68260
PNG
(Microlactone, 15f cis)
Show SMILES Oc1cc(O)c2c(CC(=O)CCC\C=C/CCOC2=O)c1Cl |c:13|
Show InChI InChI=1S/C16H17ClO5/c17-15-11-8-10(18)6-4-2-1-3-5-7-22-16(21)14(11)12(19)9-13(15)20/h1,3,9,19-20H,2,4-8H2/b3-1-
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n/an/a 850n/an/an/an/an/an/a



University of Nottingham



Assay Description
Binding competition assay with a fluorescent probe.


Chem Biol 13: 1203-15 (2006)


Article DOI: 10.1016/j.chembiol.2006.09.015
BindingDB Entry DOI: 10.7270/Q2930RMM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Heat Shock Protein 90 (Hsp90)


(Saccharomyces cerevisiae)
BDBM68266
PNG
(Microlactone, 15j)
Show SMILES Oc1cc(O)c2c(CC(=O)CCCCCCC=CCCOC2=O)c1Cl |w:18.17,16.15|
Show InChI InChI=1S/C19H23ClO5/c20-18-14-11-13(21)9-7-5-3-1-2-4-6-8-10-25-19(24)17(14)15(22)12-16(18)23/h4,6,12,22-23H,1-3,5,7-11H2
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n/an/a 870n/an/an/an/an/an/a



University of Nottingham



Assay Description
Binding competition assay with a fluorescent probe.


Chem Biol 13: 1203-15 (2006)


Article DOI: 10.1016/j.chembiol.2006.09.015
BindingDB Entry DOI: 10.7270/Q2930RMM
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Heat Shock Protein 90 (Hsp90)


(Saccharomyces cerevisiae)
BDBM68248
PNG
(Microlactone, 15a)
Show SMILES Oc1cc(O)c2c(CC(=O)CCCC\C=C\CCOC2=O)c1Cl |t:14|
Show InChI InChI=1S/C17H19ClO5/c18-16-12-9-11(19)7-5-3-1-2-4-6-8-23-17(22)15(12)13(20)10-14(16)21/h2,4,10,20-21H,1,3,5-9H2/b4-2+
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n/an/a<1.00E+3n/an/an/an/an/an/a



University of Nottingham



Assay Description
A colorimetric assay for the release of inorganic phosphate upon hydrolysis of ATP was used to determine the potency of Hsp 90 inhibitor against enzy...


Chem Biol 13: 1203-15 (2006)


Article DOI: 10.1016/j.chembiol.2006.09.015
BindingDB Entry DOI: 10.7270/Q2930RMM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Heat Shock Protein 90 (Hsp90)


(Saccharomyces cerevisiae)
BDBM68261
PNG
(Microlactone, 15f trans)
Show SMILES Oc1cc(O)c2c(CC(=O)CCC\C=C\CCOC2=O)c1Cl |t:13|
Show InChI InChI=1S/C16H17ClO5/c17-15-11-8-10(18)6-4-2-1-3-5-7-22-16(21)14(11)12(19)9-13(15)20/h1,3,9,19-20H,2,4-8H2/b3-1+
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n/an/a 1.00E+3n/an/an/an/an/an/a



University of Nottingham



Assay Description
Binding competition assay with a fluorescent probe.


Chem Biol 13: 1203-15 (2006)


Article DOI: 10.1016/j.chembiol.2006.09.015
BindingDB Entry DOI: 10.7270/Q2930RMM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Heat Shock Protein 90 (Hsp90)


(Saccharomyces cerevisiae)
BDBM68256
PNG
(Microlactone, 15c)
Show SMILES C[C@@H]1C\C=C\CCCCC(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1 |r,t:3|
Show InChI InChI=1S/C18H21ClO5/c1-11-7-5-3-2-4-6-8-12(20)9-13-16(18(23)24-11)14(21)10-15(22)17(13)19/h3,5,10-11,21-22H,2,4,6-9H2,1H3/b5-3+/t11-/m1/s1
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n/an/a<1.00E+3n/an/an/an/an/an/a



University of Nottingham



Assay Description
A colorimetric assay for the release of inorganic phosphate upon hydrolysis of ATP was used to determine the potency of Hsp 90 inhibitor against enzy...


Chem Biol 13: 1203-15 (2006)


Article DOI: 10.1016/j.chembiol.2006.09.015
BindingDB Entry DOI: 10.7270/Q2930RMM
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Heat Shock Protein 90 (Hsp90)


(Saccharomyces cerevisiae)
BDBM68256
PNG
(Microlactone, 15c)
Show SMILES C[C@@H]1C\C=C\CCCCC(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1 |r,t:3|
Show InChI InChI=1S/C18H21ClO5/c1-11-7-5-3-2-4-6-8-12(20)9-13-16(18(23)24-11)14(21)10-15(22)17(13)19/h3,5,10-11,21-22H,2,4,6-9H2,1H3/b5-3+/t11-/m1/s1
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n/an/a 1.00E+3n/an/an/an/an/an/a



University of Nottingham



Assay Description
A colorimetric assay for the release of inorganic phosphate upon hydrolysis of ATP was used to determine the potency of Hsp 90 inhibitor against enzy...


Chem Biol 13: 1203-15 (2006)


Article DOI: 10.1016/j.chembiol.2006.09.015
BindingDB Entry DOI: 10.7270/Q2930RMM
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Heat Shock Protein 90 (Hsp90)


(Saccharomyces cerevisiae)
BDBM68250
PNG
(Microlactone, 15b)
Show SMILES CC1C\C=C\CCCCC(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1 |t:3|
Show InChI InChI=1S/C18H21ClO5/c1-11-7-5-3-2-4-6-8-12(20)9-13-16(18(23)24-11)14(21)10-15(22)17(13)19/h3,5,10-11,21-22H,2,4,6-9H2,1H3/b5-3+
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n/an/a 1.00E+3n/an/an/an/an/an/a



University of Nottingham



Assay Description
A colorimetric assay for the release of inorganic phosphate upon hydrolysis of ATP was used to determine the potency of Hsp 90 inhibitor against enzy...


Chem Biol 13: 1203-15 (2006)


Article DOI: 10.1016/j.chembiol.2006.09.015
BindingDB Entry DOI: 10.7270/Q2930RMM
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Heat Shock Protein 90 (Hsp90)


(Saccharomyces cerevisiae)
BDBM68265
PNG
(Microlactone, 18)
Show SMILES Oc1c(Br)c(O)c2c(CC(=O)CCCCCC=CCCOC2=O)c1Br |w:18.17,16.15|
Show InChI InChI=1S/C18H20Br2O5/c19-14-12-10-11(21)8-6-4-2-1-3-5-7-9-25-18(24)13(12)16(22)15(20)17(14)23/h3,5,22-23H,1-2,4,6-10H2
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n/an/a 1.10E+3n/an/an/an/an/an/a



University of Nottingham



Assay Description
Binding competition assay with a fluorescent probe.


Chem Biol 13: 1203-15 (2006)


Article DOI: 10.1016/j.chembiol.2006.09.015
BindingDB Entry DOI: 10.7270/Q2930RMM
More data for this
Ligand-Target Pair
Heat Shock Protein 90 (Hsp90)


(Saccharomyces cerevisiae)
BDBM68252
PNG
(Microlactone, 17)
Show SMILES CC1CCCCCCCC(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1
Show InChI InChI=1S/C18H23ClO5/c1-11-7-5-3-2-4-6-8-12(20)9-13-16(18(23)24-11)14(21)10-15(22)17(13)19/h10-11,21-22H,2-9H2,1H3
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n/an/a 1.29E+3n/an/an/an/an/an/a



University of Nottingham



Assay Description
Binding competition assay with a fluorescent probe.


Chem Biol 13: 1203-15 (2006)


Article DOI: 10.1016/j.chembiol.2006.09.015
BindingDB Entry DOI: 10.7270/Q2930RMM
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Heat Shock Protein 90 (Hsp90)


(Saccharomyces cerevisiae)
BDBM68248
PNG
(Microlactone, 15a)
Show SMILES Oc1cc(O)c2c(CC(=O)CCCC\C=C\CCOC2=O)c1Cl |t:14|
Show InChI InChI=1S/C17H19ClO5/c18-16-12-9-11(19)7-5-3-1-2-4-6-8-23-17(22)15(12)13(20)10-14(16)21/h2,4,10,20-21H,1,3,5-9H2/b4-2+
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n/an/a 1.30E+3n/an/an/an/an/an/a



University of Nottingham



Assay Description
A colorimetric assay for the release of inorganic phosphate upon hydrolysis of ATP was used to determine the potency of Hsp 90 inhibitor against enzy...


Chem Biol 13: 1203-15 (2006)


Article DOI: 10.1016/j.chembiol.2006.09.015
BindingDB Entry DOI: 10.7270/Q2930RMM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Heat Shock Protein 90 (Hsp90)


(Saccharomyces cerevisiae)
BDBM68250
PNG
(Microlactone, 15b)
Show SMILES CC1C\C=C\CCCCC(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1 |t:3|
Show InChI InChI=1S/C18H21ClO5/c1-11-7-5-3-2-4-6-8-12(20)9-13-16(18(23)24-11)14(21)10-15(22)17(13)19/h3,5,10-11,21-22H,2,4,6-9H2,1H3/b5-3+
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n/an/a 1.50E+3n/an/an/an/an/an/a



University of Nottingham



Assay Description
A colorimetric assay for the release of inorganic phosphate upon hydrolysis of ATP was used to determine the potency of Hsp 90 inhibitor against enzy...


Chem Biol 13: 1203-15 (2006)


Article DOI: 10.1016/j.chembiol.2006.09.015
BindingDB Entry DOI: 10.7270/Q2930RMM
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Heat Shock Protein 90 (Hsp90)


(Saccharomyces cerevisiae)
BDBM68251
PNG
(Microlactone, 16b)
Show SMILES CC1C[C@H]2O[C@@H]2CCCCC(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1 |r,w:1.0|
Show InChI InChI=1S/C18H21ClO6/c1-9-6-15-14(25-15)5-3-2-4-10(20)7-11-16(18(23)24-9)12(21)8-13(22)17(11)19/h8-9,14-15,21-22H,2-7H2,1H3/t9?,14-,15-/m1/s1
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n/an/a 1.90E+3n/an/an/an/an/an/a



University of Nottingham



Assay Description
A colorimetric assay for the release of inorganic phosphate upon hydrolysis of ATP was used to determine the potency of Hsp 90 inhibitor against enzy...


Chem Biol 13: 1203-15 (2006)


Article DOI: 10.1016/j.chembiol.2006.09.015
BindingDB Entry DOI: 10.7270/Q2930RMM
More data for this
Ligand-Target Pair
Heat Shock Protein 90 (Hsp90)


(Saccharomyces cerevisiae)
BDBM68259
PNG
(Microlactone, 15e)
Show SMILES C[C@@H]1CCC=CCCCC(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1 |r,w:5.5,3.3|
Show InChI InChI=1S/C18H21ClO5/c1-11-7-5-3-2-4-6-8-12(20)9-13-16(18(23)24-11)14(21)10-15(22)17(13)19/h2-3,10-11,21-22H,4-9H2,1H3/t11-/m1/s1
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n/an/a 1.90E+3n/an/an/an/an/an/a



University of Nottingham



Assay Description
Binding competition assay with a fluorescent probe.


Chem Biol 13: 1203-15 (2006)


Article DOI: 10.1016/j.chembiol.2006.09.015
BindingDB Entry DOI: 10.7270/Q2930RMM
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Heat Shock Protein 90 (Hsp90)


(Saccharomyces cerevisiae)
BDBM68258
PNG
(Microlactone, 19)
Show SMILES C[C@H](CC=C)OC(=O)c1c(O)cc(O)c(Cl)c1CC(=O)CCCCC=C |r|
Show InChI InChI=1S/C20H25ClO5/c1-4-6-7-8-10-14(22)11-15-18(16(23)12-17(24)19(15)21)20(25)26-13(3)9-5-2/h4-5,12-13,23-24H,1-2,6-11H2,3H3/t13-/m1/s1
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n/an/a 2.10E+3n/an/an/an/an/an/a



University of Nottingham



Assay Description
Binding competition assay with a fluorescent probe.


Chem Biol 13: 1203-15 (2006)


Article DOI: 10.1016/j.chembiol.2006.09.015
BindingDB Entry DOI: 10.7270/Q2930RMM
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Heat Shock Protein 90 (Hsp90)


(Saccharomyces cerevisiae)
BDBM68249
PNG
(Microlactone, 16a)
Show SMILES Oc1cc(O)c2c(CC(=O)CCCC[C@H]3O[C@@H]3CCOC2=O)c1Cl |r|
Show InChI InChI=1S/C17H19ClO6/c18-16-10-7-9(19)3-1-2-4-13-14(24-13)5-6-23-17(22)15(10)11(20)8-12(16)21/h8,13-14,20-21H,1-7H2/t13-,14-/m1/s1
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n/an/a 2.10E+3n/an/an/an/an/an/a



University of Nottingham



Assay Description
A colorimetric assay for the release of inorganic phosphate upon hydrolysis of ATP was used to determine the potency of Hsp 90 inhibitor against enzy...


Chem Biol 13: 1203-15 (2006)


Article DOI: 10.1016/j.chembiol.2006.09.015
BindingDB Entry DOI: 10.7270/Q2930RMM
More data for this
Ligand-Target Pair
Heat Shock Protein 90 (Hsp90)


(Saccharomyces cerevisiae)
BDBM68260
PNG
(Microlactone, 15f cis)
Show SMILES Oc1cc(O)c2c(CC(=O)CCC\C=C/CCOC2=O)c1Cl |c:13|
Show InChI InChI=1S/C16H17ClO5/c17-15-11-8-10(18)6-4-2-1-3-5-7-22-16(21)14(11)12(19)9-13(15)20/h1,3,9,19-20H,2,4-8H2/b3-1-
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n/an/a 2.40E+3n/an/an/an/an/an/a



University of Nottingham



Assay Description
A colorimetric assay for the release of inorganic phosphate upon hydrolysis of ATP was used to determine the potency of Hsp 90 inhibitor against enzy...


Chem Biol 13: 1203-15 (2006)


Article DOI: 10.1016/j.chembiol.2006.09.015
BindingDB Entry DOI: 10.7270/Q2930RMM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Heat Shock Protein 90 (Hsp90)


(Saccharomyces cerevisiae)
BDBM68249
PNG
(Microlactone, 16a)
Show SMILES Oc1cc(O)c2c(CC(=O)CCCC[C@H]3O[C@@H]3CCOC2=O)c1Cl |r|
Show InChI InChI=1S/C17H19ClO6/c18-16-10-7-9(19)3-1-2-4-13-14(24-13)5-6-23-17(22)15(10)11(20)8-12(16)21/h8,13-14,20-21H,1-7H2/t13-,14-/m1/s1
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n/an/a 2.50E+3n/an/an/an/an/an/a



University of Nottingham



Assay Description
A colorimetric assay for the release of inorganic phosphate upon hydrolysis of ATP was used to determine the potency of Hsp 90 inhibitor against enzy...


Chem Biol 13: 1203-15 (2006)


Article DOI: 10.1016/j.chembiol.2006.09.015
BindingDB Entry DOI: 10.7270/Q2930RMM
More data for this
Ligand-Target Pair
Heat Shock Protein 90 (Hsp90)


(Saccharomyces cerevisiae)
BDBM68265
PNG
(Microlactone, 18)
Show SMILES Oc1c(Br)c(O)c2c(CC(=O)CCCCCC=CCCOC2=O)c1Br |w:18.17,16.15|
Show InChI InChI=1S/C18H20Br2O5/c19-14-12-10-11(21)8-6-4-2-1-3-5-7-9-25-18(24)13(12)16(22)15(20)17(14)23/h3,5,22-23H,1-2,4,6-10H2
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n/an/a 2.63E+3n/an/an/an/an/an/a



University of Nottingham



Assay Description
Binding competition assay with a fluorescent probe.


Chem Biol 13: 1203-15 (2006)


Article DOI: 10.1016/j.chembiol.2006.09.015
BindingDB Entry DOI: 10.7270/Q2930RMM
More data for this
Ligand-Target Pair
Heat Shock Protein 90 (Hsp90)


(Saccharomyces cerevisiae)
BDBM68258
PNG
(Microlactone, 19)
Show SMILES C[C@H](CC=C)OC(=O)c1c(O)cc(O)c(Cl)c1CC(=O)CCCCC=C |r|
Show InChI InChI=1S/C20H25ClO5/c1-4-6-7-8-10-14(22)11-15-18(16(23)12-17(24)19(15)21)20(25)26-13(3)9-5-2/h4-5,12-13,23-24H,1-2,6-11H2,3H3/t13-/m1/s1
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n/an/a 2.90E+3n/an/an/an/an/an/a



University of Nottingham



Assay Description
Binding competition assay with a fluorescent probe.


Chem Biol 13: 1203-15 (2006)


Article DOI: 10.1016/j.chembiol.2006.09.015
BindingDB Entry DOI: 10.7270/Q2930RMM
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Heat Shock Protein 90 (Hsp90)


(Saccharomyces cerevisiae)
BDBM68255
PNG
(Microlactone, 14c)
Show SMILES C[C@@H]1C\C=C\CCCCC(=O)Cc2cc(O)cc(O)c2C(=O)O1 |r,t:3|
Show InChI InChI=1S/C18H22O5/c1-12-7-5-3-2-4-6-8-14(19)9-13-10-15(20)11-16(21)17(13)18(22)23-12/h3,5,10-12,20-21H,2,4,6-9H2,1H3/b5-3+/t12-/m1/s1
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n/an/a 3.20E+3n/an/an/an/an/an/a



University of Nottingham



Assay Description
A colorimetric assay for the release of inorganic phosphate upon hydrolysis of ATP was used to determine the potency of Hsp 90 inhibitor against enzy...


Chem Biol 13: 1203-15 (2006)


Article DOI: 10.1016/j.chembiol.2006.09.015
BindingDB Entry DOI: 10.7270/Q2930RMM
More data for this
Ligand-Target Pair
Heat Shock Protein 90 (Hsp90)


(Saccharomyces cerevisiae)
BDBM68252
PNG
(Microlactone, 17)
Show SMILES CC1CCCCCCCC(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1
Show InChI InChI=1S/C18H23ClO5/c1-11-7-5-3-2-4-6-8-12(20)9-13-16(18(23)24-11)14(21)10-15(22)17(13)19/h10-11,21-22H,2-9H2,1H3
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n/an/a 3.23E+3n/an/an/an/an/an/a



University of Nottingham



Assay Description
Binding competition assay with a fluorescent probe.


Chem Biol 13: 1203-15 (2006)


Article DOI: 10.1016/j.chembiol.2006.09.015
BindingDB Entry DOI: 10.7270/Q2930RMM
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Heat Shock Protein 90 (Hsp90)


(Saccharomyces cerevisiae)
BDBM68257
PNG
(Microlactone, 15d)
Show SMILES C[C@H]1C\C=C\CCCCC(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1 |r,t:3|
Show InChI InChI=1S/C18H21ClO5/c1-11-7-5-3-2-4-6-8-12(20)9-13-16(18(23)24-11)14(21)10-15(22)17(13)19/h3,5,10-11,21-22H,2,4,6-9H2,1H3/b5-3+/t11-/m0/s1
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n/an/a 3.40E+3n/an/an/an/an/an/a



University of Nottingham



Assay Description
Binding competition assay with a fluorescent probe.


Chem Biol 13: 1203-15 (2006)


Article DOI: 10.1016/j.chembiol.2006.09.015
BindingDB Entry DOI: 10.7270/Q2930RMM
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Heat Shock Protein 90 (Hsp90)


(Saccharomyces cerevisiae)
BDBM68261
PNG
(Microlactone, 15f trans)
Show SMILES Oc1cc(O)c2c(CC(=O)CCC\C=C\CCOC2=O)c1Cl |t:13|
Show InChI InChI=1S/C16H17ClO5/c17-15-11-8-10(18)6-4-2-1-3-5-7-22-16(21)14(11)12(19)9-13(15)20/h1,3,9,19-20H,2,4-8H2/b3-1+
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n/an/a 3.50E+3n/an/an/an/an/an/a



University of Nottingham



Assay Description
A colorimetric assay for the release of inorganic phosphate upon hydrolysis of ATP was used to determine the potency of Hsp 90 inhibitor against enzy...


Chem Biol 13: 1203-15 (2006)


Article DOI: 10.1016/j.chembiol.2006.09.015
BindingDB Entry DOI: 10.7270/Q2930RMM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Heat Shock Protein 90 (Hsp90)


(Saccharomyces cerevisiae)
BDBM68262
PNG
(Microlactone, 15g)
Show SMILES Oc1cc(O)c2c(CC(=O)CC\C=C\CCOC2=O)c1Cl |w:14.13,11.11,t:12|
Show InChI InChI=1S/C15H15ClO5/c16-14-10-7-9(17)5-3-1-2-4-6-21-15(20)13(10)11(18)8-12(14)19/h1-2,8,18-19H,3-7H2/b2-1+
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n/an/a 3.80E+3n/an/an/an/an/an/a



University of Nottingham



Assay Description
Binding competition assay with a fluorescent probe.


Chem Biol 13: 1203-15 (2006)


Article DOI: 10.1016/j.chembiol.2006.09.015
BindingDB Entry DOI: 10.7270/Q2930RMM
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Heat Shock Protein 90 (Hsp90)


(Saccharomyces cerevisiae)
BDBM68255
PNG
(Microlactone, 14c)
Show SMILES C[C@@H]1C\C=C\CCCCC(=O)Cc2cc(O)cc(O)c2C(=O)O1 |r,t:3|
Show InChI InChI=1S/C18H22O5/c1-12-7-5-3-2-4-6-8-14(19)9-13-10-15(20)11-16(21)17(13)18(22)23-12/h3,5,10-12,20-21H,2,4,6-9H2,1H3/b5-3+/t12-/m1/s1
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n/an/a 4.00E+3n/an/an/an/an/an/a



University of Nottingham



Assay Description
A colorimetric assay for the release of inorganic phosphate upon hydrolysis of ATP was used to determine the potency of Hsp 90 inhibitor against enzy...


Chem Biol 13: 1203-15 (2006)


Article DOI: 10.1016/j.chembiol.2006.09.015
BindingDB Entry DOI: 10.7270/Q2930RMM
More data for this
Ligand-Target Pair
Heat Shock Protein 90 (Hsp90)


(Saccharomyces cerevisiae)
BDBM68262
PNG
(Microlactone, 15g)
Show SMILES Oc1cc(O)c2c(CC(=O)CC\C=C\CCOC2=O)c1Cl |w:14.13,11.11,t:12|
Show InChI InChI=1S/C15H15ClO5/c16-14-10-7-9(17)5-3-1-2-4-6-21-15(20)13(10)11(18)8-12(14)19/h1-2,8,18-19H,3-7H2/b2-1+
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n/an/a 4.18E+3n/an/an/an/an/an/a



University of Nottingham



Assay Description
Binding competition assay with a fluorescent probe.


Chem Biol 13: 1203-15 (2006)


Article DOI: 10.1016/j.chembiol.2006.09.015
BindingDB Entry DOI: 10.7270/Q2930RMM
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
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