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Compile Data Set for Download or QSAR

Found 87 hits with Last Name = 'fromont' and Initial = 'c'   
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
Heat shock protein HSP 90-beta


(Homo sapiens (Human))
BDBM33240
PNG
(thieno[2,3-d]pyrimidine, 34g)
Show SMILES CCNC(=O)c1cc2c(nc(N)nc2s1)-c1cc(OCC(N)=O)c(Cl)cc1Cl
Show InChI InChI=1S/C17H15Cl2N5O3S/c1-2-22-15(26)12-4-8-14(23-17(21)24-16(8)28-12)7-3-11(27-6-13(20)25)10(19)5-9(7)18/h3-5H,2,6H2,1H3,(H2,20,25)(H,22,26)(H2,21,23,24)
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n/an/a 29n/an/an/an/a7.423



Vernalis (R&D) Ltd



Assay Description
The assay is based upon displacement of a fluorescently labeled molecule, which binds specifically to the ATP-binding site of full-length human Hsp90...


J Med Chem 52: 4794-809 (2009)


Article DOI: 10.1021/jm900357y
BindingDB Entry DOI: 10.7270/Q2445JVZ
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))
BDBM33236
PNG
(thieno[2,3-d]pyrimidine, 34c)
Show SMILES CCN(CC)CCOc1cc(c(Cl)cc1Cl)-c1nc(N)nc2sc(cc12)C(=O)NCC(F)(F)F
Show InChI InChI=1S/C21H22Cl2F3N5O2S/c1-3-31(4-2)5-6-33-15-7-11(13(22)9-14(15)23)17-12-8-16(18(32)28-10-21(24,25)26)34-19(12)30-20(27)29-17/h7-9H,3-6,10H2,1-2H3,(H,28,32)(H2,27,29,30)
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n/an/a 47n/an/an/an/a7.423



Vernalis (R&D) Ltd



Assay Description
The assay is based upon displacement of a fluorescently labeled molecule, which binds specifically to the ATP-binding site of full-length human Hsp90...


J Med Chem 52: 4794-809 (2009)


Article DOI: 10.1021/jm900357y
BindingDB Entry DOI: 10.7270/Q2445JVZ
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))
BDBM33234
PNG
(thieno[2,3-d]pyrimidine, 34a)
Show SMILES CCNC(=O)c1cc2c(nc(N)nc2s1)-c1cc(OCCN(CC)CC)c(Cl)cc1Cl
Show InChI InChI=1S/C21H25Cl2N5O2S/c1-4-25-19(29)17-10-13-18(26-21(24)27-20(13)31-17)12-9-16(15(23)11-14(12)22)30-8-7-28(5-2)6-3/h9-11H,4-8H2,1-3H3,(H,25,29)(H2,24,26,27)
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n/an/a 56n/an/an/an/a7.423



Vernalis (R&D) Ltd



Assay Description
The assay is based upon displacement of a fluorescently labeled molecule, which binds specifically to the ATP-binding site of full-length human Hsp90...


J Med Chem 52: 4794-809 (2009)


Article DOI: 10.1021/jm900357y
BindingDB Entry DOI: 10.7270/Q2445JVZ
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))
BDBM33237
PNG
(thieno[2,3-d]pyrimidine, 34d)
Show SMILES CCNC(=O)c1cc2c(nc(N)nc2s1)-c1cc(OCCN2CCCC2)c(Cl)cc1Cl
Show InChI InChI=1S/C21H23Cl2N5O2S/c1-2-25-19(29)17-10-13-18(26-21(24)27-20(13)31-17)12-9-16(15(23)11-14(12)22)30-8-7-28-5-3-4-6-28/h9-11H,2-8H2,1H3,(H,25,29)(H2,24,26,27)
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n/an/a 58n/an/an/an/a7.423



Vernalis (R&D) Ltd



Assay Description
The assay is based upon displacement of a fluorescently labeled molecule, which binds specifically to the ATP-binding site of full-length human Hsp90...


J Med Chem 52: 4794-809 (2009)


Article DOI: 10.1021/jm900357y
BindingDB Entry DOI: 10.7270/Q2445JVZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Heat shock protein HSP 90-beta


(Homo sapiens (Human))
BDBM33246
PNG
(thieno[2,3-d]pyrimidine, 34m)
Show SMILES CCNC(=O)c1cc2c(nc(N)nc2s1)-c1cc(OCCN2CCC(F)(F)CC2)c(Cl)cc1Cl
Show InChI InChI=1S/C22H23Cl2F2N5O2S/c1-2-28-19(32)17-10-13-18(29-21(27)30-20(13)34-17)12-9-16(15(24)11-14(12)23)33-8-7-31-5-3-22(25,26)4-6-31/h9-11H,2-8H2,1H3,(H,28,32)(H2,27,29,30)
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n/an/a 58n/an/an/an/a7.423



Vernalis (R&D) Ltd



Assay Description
The assay is based upon displacement of a fluorescently labeled molecule, which binds specifically to the ATP-binding site of full-length human Hsp90...


J Med Chem 52: 4794-809 (2009)


Article DOI: 10.1021/jm900357y
BindingDB Entry DOI: 10.7270/Q2445JVZ
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))
BDBM33235
PNG
(thieno[2,3-d]pyrimidine, 34b)
Show SMILES CCN(CC)CCOc1cc(c(Cl)cc1Cl)-c1nc(N)nc2sc(cc12)C(=O)NC1CC1
Show InChI InChI=1S/C22H25Cl2N5O2S/c1-3-29(4-2)7-8-31-17-9-13(15(23)11-16(17)24)19-14-10-18(20(30)26-12-5-6-12)32-21(14)28-22(25)27-19/h9-12H,3-8H2,1-2H3,(H,26,30)(H2,25,27,28)
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n/an/a 64n/an/an/an/a7.423



Vernalis (R&D) Ltd



Assay Description
The assay is based upon displacement of a fluorescently labeled molecule, which binds specifically to the ATP-binding site of full-length human Hsp90...


J Med Chem 52: 4794-809 (2009)


Article DOI: 10.1021/jm900357y
BindingDB Entry DOI: 10.7270/Q2445JVZ
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))
BDBM33239
PNG
(thieno[2,3-d]pyrimidine, 34f)
Show SMILES CCNC(=O)c1cc2c(nc(N)nc2s1)-c1cc(OCCCN(C)C)c(Cl)cc1Cl
Show InChI InChI=1S/C20H23Cl2N5O2S/c1-4-24-18(28)16-9-12-17(25-20(23)26-19(12)30-16)11-8-15(14(22)10-13(11)21)29-7-5-6-27(2)3/h8-10H,4-7H2,1-3H3,(H,24,28)(H2,23,25,26)
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n/an/a 80n/an/an/an/a7.423



Vernalis (R&D) Ltd



Assay Description
The assay is based upon displacement of a fluorescently labeled molecule, which binds specifically to the ATP-binding site of full-length human Hsp90...


J Med Chem 52: 4794-809 (2009)


Article DOI: 10.1021/jm900357y
BindingDB Entry DOI: 10.7270/Q2445JVZ
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))
BDBM33241
PNG
(thieno[2,3-d]pyrimidine, 34h)
Show SMILES CCNC(=O)c1cc2c(nc(N)nc2s1)-c1cc(OCC#N)c(Cl)cc1Cl
Show InChI InChI=1S/C17H13Cl2N5O2S/c1-2-22-15(25)13-6-9-14(23-17(21)24-16(9)27-13)8-5-12(26-4-3-20)11(19)7-10(8)18/h5-7H,2,4H2,1H3,(H,22,25)(H2,21,23,24)
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n/an/a 80n/an/an/an/a7.423



Vernalis (R&D) Ltd



Assay Description
The assay is based upon displacement of a fluorescently labeled molecule, which binds specifically to the ATP-binding site of full-length human Hsp90...


J Med Chem 52: 4794-809 (2009)


Article DOI: 10.1021/jm900357y
BindingDB Entry DOI: 10.7270/Q2445JVZ
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))
BDBM33245
PNG
(thieno[2,3-d]pyrimidine, 34l)
Show SMILES CCNC(=O)c1cc2c(nc(N)nc2s1)-c1cc(OCCNCCOC)c(Cl)cc1Cl
Show InChI InChI=1S/C20H23Cl2N5O3S/c1-3-25-18(28)16-9-12-17(26-20(23)27-19(12)31-16)11-8-15(14(22)10-13(11)21)30-7-5-24-4-6-29-2/h8-10,24H,3-7H2,1-2H3,(H,25,28)(H2,23,26,27)
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n/an/a 84n/an/an/an/a7.423



Vernalis (R&D) Ltd



Assay Description
The assay is based upon displacement of a fluorescently labeled molecule, which binds specifically to the ATP-binding site of full-length human Hsp90...


J Med Chem 52: 4794-809 (2009)


Article DOI: 10.1021/jm900357y
BindingDB Entry DOI: 10.7270/Q2445JVZ
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))
BDBM33243
PNG
(thieno[2,3-d]pyrimidine, 34j)
Show SMILES CCNC(=O)c1cc2c(nc(N)nc2s1)-c1cc(OCCNC2CCCCC2)c(Cl)cc1Cl
Show InChI InChI=1S/C23H27Cl2N5O2S/c1-2-27-21(31)19-11-15-20(29-23(26)30-22(15)33-19)14-10-18(17(25)12-16(14)24)32-9-8-28-13-6-4-3-5-7-13/h10-13,28H,2-9H2,1H3,(H,27,31)(H2,26,29,30)
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n/an/a 87n/an/an/an/a7.423



Vernalis (R&D) Ltd



Assay Description
The assay is based upon displacement of a fluorescently labeled molecule, which binds specifically to the ATP-binding site of full-length human Hsp90...


J Med Chem 52: 4794-809 (2009)


Article DOI: 10.1021/jm900357y
BindingDB Entry DOI: 10.7270/Q2445JVZ
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))
BDBM33244
PNG
(thieno[2,3-d]pyrimidine, 34k)
Show SMILES CCNC(=O)c1cc2c(nc(N)nc2s1)-c1cc(OCCN2CCN(C)CC2)c(Cl)cc1Cl
Show InChI InChI=1S/C22H26Cl2N6O2S/c1-3-26-20(31)18-11-14-19(27-22(25)28-21(14)33-18)13-10-17(16(24)12-15(13)23)32-9-8-30-6-4-29(2)5-7-30/h10-12H,3-9H2,1-2H3,(H,26,31)(H2,25,27,28)
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n/an/a 102n/an/an/an/a7.423



Vernalis (R&D) Ltd



Assay Description
The assay is based upon displacement of a fluorescently labeled molecule, which binds specifically to the ATP-binding site of full-length human Hsp90...


J Med Chem 52: 4794-809 (2009)


Article DOI: 10.1021/jm900357y
BindingDB Entry DOI: 10.7270/Q2445JVZ
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))
BDBM33238
PNG
(thieno[2,3-d]pyrimidine, 34e)
Show SMILES CCNC(=O)c1cc2c(nc(N)nc2s1)-c1cc(OCCN(C)C)c(Cl)cc1Cl
Show InChI InChI=1S/C19H21Cl2N5O2S/c1-4-23-17(27)15-8-11-16(24-19(22)25-18(11)29-15)10-7-14(13(21)9-12(10)20)28-6-5-26(2)3/h7-9H,4-6H2,1-3H3,(H,23,27)(H2,22,24,25)
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n/an/a 127n/an/an/an/a7.423



Vernalis (R&D) Ltd



Assay Description
The assay is based upon displacement of a fluorescently labeled molecule, which binds specifically to the ATP-binding site of full-length human Hsp90...


J Med Chem 52: 4794-809 (2009)


Article DOI: 10.1021/jm900357y
BindingDB Entry DOI: 10.7270/Q2445JVZ
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))
BDBM33242
PNG
(thieno[2,3-d]pyrimidine, 34i)
Show SMILES CCNC(=O)c1cc2c(nc(N)nc2s1)-c1cc(OC2CCN(CC)C2)c(Cl)cc1Cl
Show InChI InChI=1S/C21H23Cl2N5O2S/c1-3-25-19(29)17-8-13-18(26-21(24)27-20(13)31-17)12-7-16(15(23)9-14(12)22)30-11-5-6-28(4-2)10-11/h7-9,11H,3-6,10H2,1-2H3,(H,25,29)(H2,24,26,27)
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n/an/a 176n/an/an/an/a7.423



Vernalis (R&D) Ltd



Assay Description
The assay is based upon displacement of a fluorescently labeled molecule, which binds specifically to the ATP-binding site of full-length human Hsp90...


J Med Chem 52: 4794-809 (2009)


Article DOI: 10.1021/jm900357y
BindingDB Entry DOI: 10.7270/Q2445JVZ
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 C[C@@H]1C[C@H]2O[C@@H]2C=CC=CC(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1
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/a7.437



Vernalis (R&D) Ltd



Assay Description
The HSP90 ATPase activity was determined by following the procedure of malachite green assay. The assay is based on quantitation of the green complex...


Chem Biol 11: 775-85 (2004)


Article DOI: 10.1016/j.chembiol.2004.03.033
BindingDB Entry DOI: 10.7270/Q2RX99BC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Heat Shock Protein 90 (Hsp90)


(Homo sapiens (Human))
BDBM227589
PNG
(Radicicol)
Show SMILES C[C@@H]1C[C@H]2O[C@@H]2\C=C/C=C/C(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1
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/b4-2+,5-3-/t9-,14-,15-/m1/s1
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n/an/a<200n/an/an/an/an/an/a



RiboTargets Ltd

Curated by ChEMBL


Assay Description
Inhibition of ATP-ase activity in human colon tumor cell line (HCT116)


Bioorg Med Chem Lett 14: 325-8 (2003)


Article DOI: 10.1016/j.bmcl.2003.11.011
BindingDB Entry DOI: 10.7270/Q2P55MX0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Heat shock protein HSP 90-beta


(Homo sapiens (Human))
BDBM33233
PNG
(thieno[2,3-d]pyrimidine, 21e)
Show SMILES CCNC(=O)c1cc2c(nc(N)nc2s1)-c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C15H12Cl2N4OS/c1-2-19-13(22)11-6-9-12(20-15(18)21-14(9)23-11)8-4-3-7(16)5-10(8)17/h3-6H,2H2,1H3,(H,19,22)(H2,18,20,21)
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n/an/a 230n/an/an/an/a7.423



Vernalis (R&D) Ltd



Assay Description
The assay is based upon displacement of a fluorescently labeled molecule, which binds specifically to the ATP-binding site of full-length human Hsp90...


J Med Chem 52: 4794-809 (2009)


Article DOI: 10.1021/jm900357y
BindingDB Entry DOI: 10.7270/Q2445JVZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Heat shock protein HSP 90-beta


(Homo sapiens (Human))
BDBM33232
PNG
(thieno[2,3-d]pyrimidine, 21d)
Show SMILES CCNC(=O)c1cc2c(nc(N)nc2s1)-c1ccc(cc1C)C#N
Show InChI InChI=1S/C17H15N5OS/c1-3-20-15(23)13-7-12-14(21-17(19)22-16(12)24-13)11-5-4-10(8-18)6-9(11)2/h4-7H,3H2,1-2H3,(H,20,23)(H2,19,21,22)
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n/an/a 300n/an/an/an/a7.423



Vernalis (R&D) Ltd



Assay Description
The assay is based upon displacement of a fluorescently labeled molecule, which binds specifically to the ATP-binding site of full-length human Hsp90...


J Med Chem 52: 4794-809 (2009)


Article DOI: 10.1021/jm900357y
BindingDB Entry DOI: 10.7270/Q2445JVZ
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1


(Homo sapiens (Human))
BDBM50329853
PNG
(2-(3-fluorophenyl)-1H-imidazole-4,5-dicarboxylic a...)
Show SMILES OC(=O)c1nc([nH]c1C(O)=O)-c1cccc(F)c1
Show InChI InChI=1S/C11H7FN2O4/c12-6-3-1-2-5(4-6)9-13-7(10(15)16)8(14-9)11(17)18/h1-4H,(H,13,14)(H,15,16)(H,17,18)
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n/an/a 320n/an/an/an/an/an/a



Vernalis (R&D) Ltd

Curated by ChEMBL


Assay Description
Inhibition of Pin1 by PIn1 PPIase assay


Bioorg Med Chem Lett 20: 6483-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.063
BindingDB Entry DOI: 10.7270/Q2SB4606
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))
BDBM33231
PNG
(thieno[2,3-d]pyrimidine, 21c)
Show SMILES CCNC(=O)c1cc2c(nc(N)nc2s1)-c1ccc(C)cc1C
Show InChI InChI=1S/C17H18N4OS/c1-4-19-15(22)13-8-12-14(20-17(18)21-16(12)23-13)11-6-5-9(2)7-10(11)3/h5-8H,4H2,1-3H3,(H,19,22)(H2,18,20,21)
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n/an/a 340n/an/an/an/a7.423



Vernalis (R&D) Ltd



Assay Description
The assay is based upon displacement of a fluorescently labeled molecule, which binds specifically to the ATP-binding site of full-length human Hsp90...


J Med Chem 52: 4794-809 (2009)


Article DOI: 10.1021/jm900357y
BindingDB Entry DOI: 10.7270/Q2445JVZ
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1


(Homo sapiens (Human))
BDBM50329873
PNG
(4-((2-amino-2-oxoethyl)(benzo[d]thiazol-2-ylmethyl...)
Show SMILES NC(=O)CN(Cc1nc2ccccc2s1)C(=O)c1[nH]c(nc1C(O)=O)-c1ccccc1
Show InChI InChI=1S/C21H17N5O4S/c22-15(27)10-26(11-16-23-13-8-4-5-9-14(13)31-16)20(28)17-18(21(29)30)25-19(24-17)12-6-2-1-3-7-12/h1-9H,10-11H2,(H2,22,27)(H,24,25)(H,29,30)
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n/an/a 520n/an/an/an/an/an/a



Vernalis (R&D) Ltd

Curated by ChEMBL


Assay Description
Inhibition of Pin1 by PIn1 PPIase assay


Bioorg Med Chem Lett 20: 6483-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.063
BindingDB Entry DOI: 10.7270/Q2SB4606
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))
BDBM33230
PNG
(thieno[2,3-d]pyrimidine, 21b)
Show SMILES CCNC(=O)c1cc2c(nc(N)nc2s1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C15H13ClN4OS/c1-2-18-13(21)11-7-10-12(8-3-5-9(16)6-4-8)19-15(17)20-14(10)22-11/h3-7H,2H2,1H3,(H,18,21)(H2,17,19,20)
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n/an/a 720n/an/an/an/a7.423



Vernalis (R&D) Ltd



Assay Description
The assay is based upon displacement of a fluorescently labeled molecule, which binds specifically to the ATP-binding site of full-length human Hsp90...


J Med Chem 52: 4794-809 (2009)


Article DOI: 10.1021/jm900357y
BindingDB Entry DOI: 10.7270/Q2445JVZ
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1


(Homo sapiens (Human))
BDBM50329854
PNG
(4-(benzyl(phenethyl)carbamoyl)-2-phenyl-1H-imidazo...)
Show SMILES OC(=O)c1nc([nH]c1C(=O)N(CCc1ccccc1)Cc1ccccc1)-c1ccccc1
Show InChI InChI=1S/C26H23N3O3/c30-25(22-23(26(31)32)28-24(27-22)21-14-8-3-9-15-21)29(18-20-12-6-2-7-13-20)17-16-19-10-4-1-5-11-19/h1-15H,16-18H2,(H,27,28)(H,31,32)
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n/an/a 830n/an/an/an/an/an/a



Vernalis (R&D) Ltd

Curated by ChEMBL


Assay Description
Inhibition of Pin1 by PIn1 PPIase assay


Bioorg Med Chem Lett 20: 6483-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.063
BindingDB Entry DOI: 10.7270/Q2SB4606
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))
BDBM33225
PNG
(thienopyridine, 13)
Show SMILES CCOc1ccc(cc1)-c1c(C#N)c(N)nc2sc(C(N)=O)c(N)c12
Show InChI InChI=1S/C17H15N5O2S/c1-2-24-9-5-3-8(4-6-9)11-10(7-18)15(20)22-17-12(11)13(19)14(25-17)16(21)23/h3-6H,2,19H2,1H3,(H2,20,22)(H2,21,23)
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n/an/a 900n/an/an/an/a7.423



Vernalis (R&D) Ltd



Assay Description
The assay is based upon displacement of a fluorescently labeled molecule, which binds specifically to the ATP-binding site of full-length human Hsp90...


J Med Chem 52: 4794-809 (2009)


Article DOI: 10.1021/jm900357y
BindingDB Entry DOI: 10.7270/Q2445JVZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1


(Homo sapiens (Human))
BDBM50329855
PNG
(2-(3-chlorophenyl)-4-(dibenzylcarbamoyl)-1H-imidaz...)
Show SMILES OC(=O)c1nc([nH]c1C(=O)N(Cc1ccccc1)Cc1ccccc1)-c1cccc(Cl)c1
Show InChI InChI=1S/C25H20ClN3O3/c26-20-13-7-12-19(14-20)23-27-21(22(28-23)25(31)32)24(30)29(15-17-8-3-1-4-9-17)16-18-10-5-2-6-11-18/h1-14H,15-16H2,(H,27,28)(H,31,32)
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n/an/a 1.40E+3n/an/an/an/an/an/a



Vernalis (R&D) Ltd

Curated by ChEMBL


Assay Description
Inhibition of Pin1 by PIn1 PPIase assay


Bioorg Med Chem Lett 20: 6483-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.063
BindingDB Entry DOI: 10.7270/Q2SB4606
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1


(Homo sapiens (Human))
BDBM50329852
PNG
(2-phenyl-1H-imidazole-4,5-dicarboxylic acid | CHEM...)
Show SMILES OC(=O)c1nc([nH]c1C(O)=O)-c1ccccc1
Show InChI InChI=1S/C11H8N2O4/c14-10(15)7-8(11(16)17)13-9(12-7)6-4-2-1-3-5-6/h1-5H,(H,12,13)(H,14,15)(H,16,17)
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n/an/a 1.46E+3n/an/an/an/an/an/a



Vernalis (R&D) Ltd

Curated by ChEMBL


Assay Description
Inhibition of Pin1 by PIn1 PPIase assay


Bioorg Med Chem Lett 20: 6483-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.063
BindingDB Entry DOI: 10.7270/Q2SB4606
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Heat shock protein HSP 90-beta


(Homo sapiens (Human))
BDBM33224
PNG
(pyrimidin-2-amine, 12)
Show SMILES Nc1ncc(\N=N\c2ccccc2)c(n1)-c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C16H11Cl2N5/c17-10-6-7-12(13(18)8-10)15-14(9-20-16(19)21-15)23-22-11-4-2-1-3-5-11/h1-9H,(H2,19,20,21)/b23-22+
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n/an/a 1.56E+3n/an/an/an/a7.423



Vernalis (R&D) Ltd



Assay Description
The assay is based upon displacement of a fluorescently labeled molecule, which binds specifically to the ATP-binding site of full-length human Hsp90...


J Med Chem 52: 4794-809 (2009)


Article DOI: 10.1021/jm900357y
BindingDB Entry DOI: 10.7270/Q2445JVZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1


(Homo sapiens (Human))
BDBM50329874
PNG
(4-(benzyl(methyl)carbamoyl)-2-(3-chlorophenyl)-1H-...)
Show SMILES CN(Cc1ccccc1)C(=O)c1[nH]c(nc1C(O)=O)-c1cccc(Cl)c1
Show InChI InChI=1S/C19H16ClN3O3/c1-23(11-12-6-3-2-4-7-12)18(24)15-16(19(25)26)22-17(21-15)13-8-5-9-14(20)10-13/h2-10H,11H2,1H3,(H,21,22)(H,25,26)
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n/an/a 2.00E+3n/an/an/an/an/an/a



Vernalis (R&D) Ltd

Curated by ChEMBL


Assay Description
Inhibition of Pin1 by PIn1 PPIase assay


Bioorg Med Chem Lett 20: 6483-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.063
BindingDB Entry DOI: 10.7270/Q2SB4606
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1


(Homo sapiens (Human))
BDBM50329870
PNG
(4-(dibenzylcarbamoyl)-2-phenyl-1H-imidazole-5-carb...)
Show SMILES OC(=O)c1nc([nH]c1C(=O)N(Cc1ccccc1)Cc1ccccc1)-c1ccccc1
Show InChI InChI=1S/C25H21N3O3/c29-24(21-22(25(30)31)27-23(26-21)20-14-8-3-9-15-20)28(16-18-10-4-1-5-11-18)17-19-12-6-2-7-13-19/h1-15H,16-17H2,(H,26,27)(H,30,31)
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n/an/a 4.00E+3n/an/an/an/an/an/a



Vernalis (R&D) Ltd

Curated by ChEMBL


Assay Description
Inhibition of Pin1 by PIn1 PPIase assay


Bioorg Med Chem Lett 20: 6483-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.063
BindingDB Entry DOI: 10.7270/Q2SB4606
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1


(Homo sapiens (Human))
BDBM50329872
PNG
(4-((2-amino-2-oxoethyl)(methyl)carbamoyl)-2-phenyl...)
Show SMILES CN(CC(N)=O)C(=O)c1nc([nH]c1C(O)=O)-c1ccccc1
Show InChI InChI=1S/C14H14N4O4/c1-18(7-9(15)19)13(20)10-11(14(21)22)17-12(16-10)8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H2,15,19)(H,16,17)(H,21,22)
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n/an/a 4.10E+3n/an/an/an/an/an/a



Vernalis (R&D) Ltd

Curated by ChEMBL


Assay Description
Inhibition of Pin1 by PIn1 PPIase assay


Bioorg Med Chem Lett 20: 6483-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.063
BindingDB Entry DOI: 10.7270/Q2SB4606
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Heat Shock Protein 90 (Hsp90)


(Saccharomyces cerevisiae)
BDBM15384
PNG
(8-(2,5-dimethoxybenzyl)-2-fluoro-9-pent-4-ynyl-9H-...)
Show SMILES COc1ccc(OC)c(Cc2nc3c(N)nc(F)nc3n2CCCC#C)c1
Show InChI InChI=1S/C19H20FN5O2/c1-4-5-6-9-25-15(22-16-17(21)23-19(20)24-18(16)25)11-12-10-13(26-2)7-8-14(12)27-3/h1,7-8,10H,5-6,9,11H2,2-3H3,(H2,21,23,24)
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n/an/a 4.10E+3n/an/an/an/a7.437



Vernalis (R&D) Ltd



Assay Description
The HSP90 ATPase activity was determined by following the procedure of malachite green assay. The assay is based on quantitation of the green complex...


Chem Biol 11: 775-85 (2004)


Article DOI: 10.1016/j.chembiol.2004.03.033
BindingDB Entry DOI: 10.7270/Q2RX99BC
More data for this
Ligand-Target Pair
Heat Shock Protein 90 (Hsp90)


(Homo sapiens (Human))
BDBM15384
PNG
(8-(2,5-dimethoxybenzyl)-2-fluoro-9-pent-4-ynyl-9H-...)
Show SMILES COc1ccc(OC)c(Cc2nc3c(N)nc(F)nc3n2CCCC#C)c1
Show InChI InChI=1S/C19H20FN5O2/c1-4-5-6-9-25-15(22-16-17(21)23-19(20)24-18(16)25)11-12-10-13(26-2)7-8-14(12)27-3/h1,7-8,10H,5-6,9,11H2,2-3H3,(H2,21,23,24)
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n/an/a 4.10E+3n/an/an/an/an/an/a



RiboTargets Ltd

Curated by ChEMBL


Assay Description
Inhibition of ATP-ase activity in human colon tumour cell line (HCT116)


Bioorg Med Chem Lett 14: 325-8 (2003)


Article DOI: 10.1016/j.bmcl.2003.11.011
BindingDB Entry DOI: 10.7270/Q2P55MX0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Heat shock protein HSP 90-beta


(Homo sapiens (Human))
BDBM33229
PNG
(thieno[2,3-d]pyrimidine, 21a)
Show SMILES CCNC(=O)c1cc2c(nc(N)nc2s1)-c1ccccc1
Show InChI InChI=1S/C15H14N4OS/c1-2-17-13(20)11-8-10-12(9-6-4-3-5-7-9)18-15(16)19-14(10)21-11/h3-8H,2H2,1H3,(H,17,20)(H2,16,18,19)
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n/an/a 5.70E+3n/an/an/an/a7.423



Vernalis (R&D) Ltd



Assay Description
The assay is based upon displacement of a fluorescently labeled molecule, which binds specifically to the ATP-binding site of full-length human Hsp90...


J Med Chem 52: 4794-809 (2009)


Article DOI: 10.1021/jm900357y
BindingDB Entry DOI: 10.7270/Q2445JVZ
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1


(Homo sapiens (Human))
BDBM50329869
PNG
(4-(benzyl(2-ethoxy-2-oxoethyl)carbamoyl)-2-phenyl-...)
Show SMILES CCOC(=O)CN(Cc1ccccc1)C(=O)c1[nH]c(nc1C(O)=O)-c1ccccc1
Show InChI InChI=1S/C22H21N3O5/c1-2-30-17(26)14-25(13-15-9-5-3-6-10-15)21(27)18-19(22(28)29)24-20(23-18)16-11-7-4-8-12-16/h3-12H,2,13-14H2,1H3,(H,23,24)(H,28,29)
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n/an/a 8.00E+3n/an/an/an/an/an/a



Vernalis (R&D) Ltd

Curated by ChEMBL


Assay Description
Inhibition of Pin1 by PIn1 PPIase assay


Bioorg Med Chem Lett 20: 6483-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.063
BindingDB Entry DOI: 10.7270/Q2SB4606
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1


(Homo sapiens (Human))
BDBM50329871
PNG
(4-((carboxymethyl)(methyl)carbamoyl)-2-phenyl-1H-i...)
Show SMILES CN(CC(O)=O)C(=O)c1nc([nH]c1C(O)=O)-c1ccccc1
Show InChI InChI=1S/C14H13N3O5/c1-17(7-9(18)19)13(20)10-11(14(21)22)16-12(15-10)8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,15,16)(H,18,19)(H,21,22)
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n/an/a 9.40E+3n/an/an/an/an/an/a



Vernalis (R&D) Ltd

Curated by ChEMBL


Assay Description
Inhibition of Pin1 by PIn1 PPIase assay


Bioorg Med Chem Lett 20: 6483-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.063
BindingDB Entry DOI: 10.7270/Q2SB4606
More data for this
Ligand-Target Pair
Heat Shock Protein 90 (Hsp90)


(Homo sapiens (Human))
BDBM15359
PNG
((4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13-hydroxy-8,14-...)
Show SMILES CO[C@H]1C[C@H](C)Cc2c(O)c(NC(=O)C(C)=CC=C[C@H](OC)[C@@H](OC(N)=O)\C(C)=C\[C@H](C)[C@H]1O)cc(O)c2N=CC=C
Show InChI InChI=1S/C31H43N3O8/c1-8-12-33-26-21-13-17(2)14-25(41-7)27(36)19(4)15-20(5)29(42-31(32)39)24(40-6)11-9-10-18(3)30(38)34-22(28(21)37)16-23(26)35/h8-12,15-17,19,24-25,27,29,35-37H,1,13-14H2,2-7H3,(H2,32,39)(H,34,38)/b11-9?,18-10?,20-15+,33-12?/t17-,19+,24+,25+,27-,29+/m1/s1
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n/an/a 1.34E+4n/an/an/an/an/an/a



RiboTargets Ltd

Curated by ChEMBL


Assay Description
Inhibition of ATP-ase activity in human colon tumour cell line (HCT116)


Bioorg Med Chem Lett 14: 325-8 (2003)


Article DOI: 10.1016/j.bmcl.2003.11.011
BindingDB Entry DOI: 10.7270/Q2P55MX0
More data for this
Ligand-Target Pair
Heat Shock Protein 90 (Hsp90)


(Saccharomyces cerevisiae)
BDBM15359
PNG
((4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13-hydroxy-8,14-...)
Show SMILES CO[C@H]1C[C@H](C)Cc2c(O)c(NC(=O)C(C)=CC=C[C@H](OC)[C@@H](OC(N)=O)\C(C)=C\[C@H](C)[C@H]1O)cc(O)c2N=CC=C
Show InChI InChI=1S/C31H43N3O8/c1-8-12-33-26-21-13-17(2)14-25(41-7)27(36)19(4)15-20(5)29(42-31(32)39)24(40-6)11-9-10-18(3)30(38)34-22(28(21)37)16-23(26)35/h8-12,15-17,19,24-25,27,29,35-37H,1,13-14H2,2-7H3,(H2,32,39)(H,34,38)/b11-9?,18-10?,20-15+,33-12?/t17-,19+,24+,25+,27-,29+/m1/s1
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n/an/a 1.34E+4n/an/an/an/a7.437



Vernalis (R&D) Ltd



Assay Description
The HSP90 ATPase activity was determined by following the procedure of malachite green assay. The assay is based on quantitation of the green complex...


Chem Biol 11: 775-85 (2004)


Article DOI: 10.1016/j.chembiol.2004.03.033
BindingDB Entry DOI: 10.7270/Q2RX99BC
More data for this
Ligand-Target Pair
Heat Shock Protein 90 (Hsp90)


(Saccharomyces cerevisiae)
BDBM15383
PNG
(9-butyl-8-(2,5-dimethoxybenzyl)-2-fluoro-9H-purin-...)
Show SMILES CCCCn1c(Cc2cc(OC)ccc2OC)nc2c(N)nc(F)nc12
Show InChI InChI=1S/C18H22FN5O2/c1-4-5-8-24-14(21-15-16(20)22-18(19)23-17(15)24)10-11-9-12(25-2)6-7-13(11)26-3/h6-7,9H,4-5,8,10H2,1-3H3,(H2,20,22,23)
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n/an/a 1.43E+4n/an/an/an/a7.437



Vernalis (R&D) Ltd



Assay Description
The HSP90 ATPase activity was determined by following the procedure of malachite green assay. The assay is based on quantitation of the green complex...


Chem Biol 11: 775-85 (2004)


Article DOI: 10.1016/j.chembiol.2004.03.033
BindingDB Entry DOI: 10.7270/Q2RX99BC
More data for this
Ligand-Target Pair
Heat Shock Protein 90 (Hsp90)


(Homo sapiens (Human))
BDBM15383
PNG
(9-butyl-8-(2,5-dimethoxybenzyl)-2-fluoro-9H-purin-...)
Show SMILES CCCCn1c(Cc2cc(OC)ccc2OC)nc2c(N)nc(F)nc12
Show InChI InChI=1S/C18H22FN5O2/c1-4-5-8-24-14(21-15-16(20)22-18(19)23-17(15)24)10-11-9-12(25-2)6-7-13(11)26-3/h6-7,9H,4-5,8,10H2,1-3H3,(H2,20,22,23)
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n/an/a 1.43E+4n/an/an/an/an/an/a



RiboTargets Ltd

Curated by ChEMBL


Assay Description
Inhibition of ATP-ase activity in human colon tumour cell line (HCT116)


Bioorg Med Chem Lett 14: 325-8 (2003)


Article DOI: 10.1016/j.bmcl.2003.11.011
BindingDB Entry DOI: 10.7270/Q2P55MX0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1


(Homo sapiens (Human))
BDBM50329867
PNG
(4-(MORPHOLIN-4-YLCARBONYL)-2-PHENYL-1H-IMIDAZOLE-5...)
Show SMILES OC(=O)c1[nH]c(nc1C(=O)N1CCOCC1)-c1ccccc1
Show InChI InChI=1S/C15H15N3O4/c19-14(18-6-8-22-9-7-18)11-12(15(20)21)17-13(16-11)10-4-2-1-3-5-10/h1-5H,6-9H2,(H,16,17)(H,20,21)
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n/an/a 1.50E+4n/an/an/an/an/an/a



Vernalis (R&D) Ltd

Curated by ChEMBL


Assay Description
Inhibition of Pin1 by PIn1 PPIase assay


Bioorg Med Chem Lett 20: 6483-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.063
BindingDB Entry DOI: 10.7270/Q2SB4606
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Heat Shock Protein 90 (Hsp90)


(Saccharomyces cerevisiae)
BDBM15377
PNG
(8-(1,3-benzodioxol-5-ylmethyl)-9-butyl-9H-purin-6-...)
Show SMILES CCCCn1c(Cc2ccc3OCOc3c2)nc2c(N)ncnc12
Show InChI InChI=1S/C17H19N5O2/c1-2-3-6-22-14(21-15-16(18)19-9-20-17(15)22)8-11-4-5-12-13(7-11)24-10-23-12/h4-5,7,9H,2-3,6,8,10H2,1H3,(H2,18,19,20)
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n/an/a 1.53E+4n/an/an/an/a7.437



Vernalis (R&D) Ltd



Assay Description
The HSP90 ATPase activity was determined by following the procedure of malachite green assay. The assay is based on quantitation of the green complex...


Chem Biol 11: 775-85 (2004)


Article DOI: 10.1016/j.chembiol.2004.03.033
BindingDB Entry DOI: 10.7270/Q2RX99BC
More data for this
Ligand-Target Pair
Heat Shock Protein 90 (Hsp90)


(Homo sapiens (Human))
BDBM15377
PNG
(8-(1,3-benzodioxol-5-ylmethyl)-9-butyl-9H-purin-6-...)
Show SMILES CCCCn1c(Cc2ccc3OCOc3c2)nc2c(N)ncnc12
Show InChI InChI=1S/C17H19N5O2/c1-2-3-6-22-14(21-15-16(18)19-9-20-17(15)22)8-11-4-5-12-13(7-11)24-10-23-12/h4-5,7,9H,2-3,6,8,10H2,1H3,(H2,18,19,20)
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n/an/a 1.53E+4n/an/an/an/an/an/a



RiboTargets Ltd

Curated by ChEMBL


Assay Description
Inhibition of ATP-ase activity in human colon tumour cell line (HCT116)


Bioorg Med Chem Lett 14: 325-8 (2003)


Article DOI: 10.1016/j.bmcl.2003.11.011
BindingDB Entry DOI: 10.7270/Q2P55MX0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Heat Shock Protein 90 (Hsp90)


(Homo sapiens (Human))
BDBM15385
PNG
(8-(1,3-benzodioxol-5-ylmethyl)-9-butyl-2-fluoro-9H...)
Show SMILES CCCCn1c(Cc2ccc3OCOc3c2)nc2c(N)nc(F)nc12
Show InChI InChI=1S/C17H18FN5O2/c1-2-3-6-23-13(20-14-15(19)21-17(18)22-16(14)23)8-10-4-5-11-12(7-10)25-9-24-11/h4-5,7H,2-3,6,8-9H2,1H3,(H2,19,21,22)
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n/an/a 1.71E+4n/an/an/an/an/an/a



RiboTargets Ltd

Curated by ChEMBL


Assay Description
Inhibition of ATP-ase activity in human colon tumour cell line (HCT116)


Bioorg Med Chem Lett 14: 325-8 (2003)


Article DOI: 10.1016/j.bmcl.2003.11.011
BindingDB Entry DOI: 10.7270/Q2P55MX0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Heat Shock Protein 90 (Hsp90)


(Saccharomyces cerevisiae)
BDBM15385
PNG
(8-(1,3-benzodioxol-5-ylmethyl)-9-butyl-2-fluoro-9H...)
Show SMILES CCCCn1c(Cc2ccc3OCOc3c2)nc2c(N)nc(F)nc12
Show InChI InChI=1S/C17H18FN5O2/c1-2-3-6-23-13(20-14-15(19)21-17(18)22-16(14)23)8-10-4-5-11-12(7-10)25-9-24-11/h4-5,7H,2-3,6,8-9H2,1H3,(H2,19,21,22)
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n/an/a 1.71E+4n/an/an/an/a7.437



Vernalis (R&D) Ltd



Assay Description
The HSP90 ATPase activity was determined by following the procedure of malachite green assay. The assay is based on quantitation of the green complex...


Chem Biol 11: 775-85 (2004)


Article DOI: 10.1016/j.chembiol.2004.03.033
BindingDB Entry DOI: 10.7270/Q2RX99BC
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1


(Homo sapiens (Human))
BDBM50329861
PNG
(2-(3-cyanophenyl)-5-methyl-1H-imidazole-4-carboxyl...)
Show SMILES Cc1nc([nH]c1C(O)=O)-c1cccc(c1)C#N
Show InChI InChI=1S/C12H9N3O2/c1-7-10(12(16)17)15-11(14-7)9-4-2-3-8(5-9)6-13/h2-5H,1H3,(H,14,15)(H,16,17)
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n/an/a 1.90E+4n/an/an/an/an/an/a



Vernalis (R&D) Ltd

Curated by ChEMBL


Assay Description
Inhibition of Pin1 by PIn1 PPIase assay


Bioorg Med Chem Lett 20: 6483-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.063
BindingDB Entry DOI: 10.7270/Q2SB4606
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1


(Homo sapiens (Human))
BDBM50329862
PNG
(2-(3-CHLORO-PHENYL)-5-METHYL-1H-IMIDAZOLE-4-CARBOX...)
Show SMILES Cc1nc([nH]c1C(O)=O)-c1cccc(Cl)c1
Show InChI InChI=1S/C11H9ClN2O2/c1-6-9(11(15)16)14-10(13-6)7-3-2-4-8(12)5-7/h2-5H,1H3,(H,13,14)(H,15,16)
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n/an/a 2.00E+4n/an/an/an/an/an/a



Vernalis (R&D) Ltd

Curated by ChEMBL


Assay Description
Inhibition of Pin1 by PIn1 PPIase assay


Bioorg Med Chem Lett 20: 6483-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.063
BindingDB Entry DOI: 10.7270/Q2SB4606
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))
BDBM33226
PNG
(1,3,5-triazin-2-amine, 14)
Show SMILES CSc1nc(N)nc(n1)-c1ccccc1
Show InChI InChI=1S/C10H10N4S/c1-15-10-13-8(12-9(11)14-10)7-5-3-2-4-6-7/h2-6H,1H3,(H2,11,12,13,14)
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n/an/a 2.00E+4n/an/an/an/a7.423



Vernalis (R&D) Ltd



Assay Description
The assay is based upon displacement of a fluorescently labeled molecule, which binds specifically to the ATP-binding site of full-length human Hsp90...


J Med Chem 52: 4794-809 (2009)


Article DOI: 10.1021/jm900357y
BindingDB Entry DOI: 10.7270/Q2445JVZ
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1


(Homo sapiens (Human))
BDBM50329875
PNG
(2-(3-chlorophenyl)-4-(morpholine-4-carbonyl)-1H-im...)
Show SMILES OC(=O)c1[nH]c(nc1C(=O)N1CCOCC1)-c1cccc(Cl)c1
Show InChI InChI=1S/C15H14ClN3O4/c16-10-3-1-2-9(8-10)13-17-11(12(18-13)15(21)22)14(20)19-4-6-23-7-5-19/h1-3,8H,4-7H2,(H,17,18)(H,21,22)
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n/an/a 2.10E+4n/an/an/an/an/an/a



Vernalis (R&D) Ltd

Curated by ChEMBL


Assay Description
Inhibition of Pin1 by PIn1 PPIase assay


Bioorg Med Chem Lett 20: 6483-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.063
BindingDB Entry DOI: 10.7270/Q2SB4606
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1


(Homo sapiens (Human))
BDBM50329859
PNG
(5-methyl-2-(3-(trifluoromethyl)phenyl)-1H-imidazol...)
Show SMILES Cc1nc([nH]c1C(O)=O)-c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C12H9F3N2O2/c1-6-9(11(18)19)17-10(16-6)7-3-2-4-8(5-7)12(13,14)15/h2-5H,1H3,(H,16,17)(H,18,19)
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n/an/a 2.30E+4n/an/an/an/an/an/a



Vernalis (R&D) Ltd

Curated by ChEMBL


Assay Description
Inhibition of Pin1 by PIn1 PPIase assay


Bioorg Med Chem Lett 20: 6483-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.063
BindingDB Entry DOI: 10.7270/Q2SB4606
More data for this
Ligand-Target Pair
Heat Shock Protein 90 (Hsp90)


(Homo sapiens (Human))
BDBM15381
PNG
(8-(2-chloro-3,4,5-trimethoxybenzyl)-2-fluoro-9-pen...)
Show SMILES COc1cc(Cc2nc3c(N)nc(F)nc3n2CCCC#C)c(Cl)c(OC)c1OC
Show InChI InChI=1S/C20H21ClFN5O3/c1-5-6-7-8-27-13(24-15-18(23)25-20(22)26-19(15)27)10-11-9-12(28-2)16(29-3)17(30-4)14(11)21/h1,9H,6-8,10H2,2-4H3,(H2,23,25,26)
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n/an/a 3.00E+4n/an/an/an/an/an/a



RiboTargets Ltd

Curated by ChEMBL


Assay Description
Inhibition of ATP-ase activity in human colon tumour cell line (HCT116)


Bioorg Med Chem Lett 14: 325-8 (2003)


Article DOI: 10.1016/j.bmcl.2003.11.011
BindingDB Entry DOI: 10.7270/Q2P55MX0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Heat Shock Protein 90 (Hsp90)


(Saccharomyces cerevisiae)
BDBM15381
PNG
(8-(2-chloro-3,4,5-trimethoxybenzyl)-2-fluoro-9-pen...)
Show SMILES COc1cc(Cc2nc3c(N)nc(F)nc3n2CCCC#C)c(Cl)c(OC)c1OC
Show InChI InChI=1S/C20H21ClFN5O3/c1-5-6-7-8-27-13(24-15-18(23)25-20(22)26-19(15)27)10-11-9-12(28-2)16(29-3)17(30-4)14(11)21/h1,9H,6-8,10H2,2-4H3,(H2,23,25,26)
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n/an/a 3.00E+4n/an/an/an/a7.437



Vernalis (R&D) Ltd



Assay Description
The HSP90 ATPase activity was determined by following the procedure of malachite green assay. The assay is based on quantitation of the green complex...


Chem Biol 11: 775-85 (2004)


Article DOI: 10.1016/j.chembiol.2004.03.033
BindingDB Entry DOI: 10.7270/Q2RX99BC
More data for this
Ligand-Target Pair
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