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Compile Data Set for Download or QSAR

Found 2008 hits Enz. Inhib. hit(s) with Target = 'Heat shock protein HSP 90-alpha'   
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-alpha


(Homo sapiens (Human))
BDBM50401333
PNG
(CHEMBL1230584)
Show SMILES COc1c(C)cnc(Cn2cc(C#CCC(C)(C)O)c3c(Cl)nc(N)nc23)c1C
Show InChI InChI=1S/C21H24ClN5O2/c1-12-9-24-15(13(2)17(12)29-5)11-27-10-14(7-6-8-21(3,4)28)16-18(22)25-20(23)26-19(16)27/h9-10,28H,8,11H2,1-5H3,(H2,23,25,26)
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0.200n/an/an/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Binding affinity at recombinant Hsp90alpha incubated for 16 hrs by fluorescence polarization competition assay


J Med Chem 55: 7786-95 (2012)


Article DOI: 10.1021/jm300810x
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM20800
PNG
(2-amino-6-halopurine analogue, 20 | 6-chloro-9-[(4...)
Show SMILES COc1c(C)cnc(Cn2cnc3c(Cl)nc(N)nc23)c1C
Show InChI InChI=1S/C14H15ClN6O/c1-7-4-17-9(8(2)11(7)22-3)5-21-6-18-10-12(15)19-14(16)20-13(10)21/h4,6H,5H2,1-3H3,(H2,16,19,20)
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1.70n/an/an/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Binding affinity at recombinant Hsp90alpha incubated for 16 hrs by fluorescence polarization competition assay


J Med Chem 55: 7786-95 (2012)


Article DOI: 10.1021/jm300810x
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM20800
PNG
(2-amino-6-halopurine analogue, 20 | 6-chloro-9-[(4...)
Show SMILES COc1c(C)cnc(Cn2cnc3c(Cl)nc(N)nc23)c1C
Show InChI InChI=1S/C14H15ClN6O/c1-7-4-17-9(8(2)11(7)22-3)5-21-6-18-10-12(15)19-14(16)20-13(10)21/h4,6H,5H2,1-3H3,(H2,16,19,20)
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1.70n/an/an/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Inhibition of HSP90alpha


J Med Chem 53: 3-17 (2010)


Article DOI: 10.1021/jm9004708
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50003870
PNG
(CHEMBL3235355)
Show SMILES Cc1cn(c2CC(C)(C)CC(=O)c12)-c1cc2CCNC(=O)c2c(c1)C1CCOCC1
Show InChI InChI=1S/C25H30N2O3/c1-15-14-27(20-12-25(2,3)13-21(28)22(15)20)18-10-17-4-7-26-24(29)23(17)19(11-18)16-5-8-30-9-6-16/h10-11,14,16H,4-9,12-13H2,1-3H3,(H,26,29)
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3n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals , 11010 Torreyana Road, San Diego, California 92121, United States.

Curated by ChEMBL


Assay Description
Displacement of FITC-geldanamycin from recombinant HSP90alpha (unknown origin) after 2 hrs by fluorescence polarization assay


J Med Chem 57: 3382-400 (2014)


Article DOI: 10.1021/jm500042s
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(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 |r,w:16.16,38.39,t:28|
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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4.60n/an/an/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Inhibition of HSP90alpha


J Med Chem 53: 3-17 (2010)


Article DOI: 10.1021/jm9004708
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50003868
PNG
(CHEMBL3235353)
Show SMILES Cc1cn(c2CC(C)(C)CC(=O)c12)-c1cc2CCNC(=O)c2c(c1)C1CCCC1
Show InChI InChI=1S/C25H30N2O2/c1-15-14-27(20-12-25(2,3)13-21(28)22(15)20)18-10-17-8-9-26-24(29)23(17)19(11-18)16-6-4-5-7-16/h10-11,14,16H,4-9,12-13H2,1-3H3,(H,26,29)
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5n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals , 11010 Torreyana Road, San Diego, California 92121, United States.

Curated by ChEMBL


Assay Description
Displacement of FITC-geldanamycin from recombinant HSP90alpha (unknown origin) after 2 hrs by fluorescence polarization assay


J Med Chem 57: 3382-400 (2014)


Article DOI: 10.1021/jm500042s
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50003869
PNG
(CHEMBL3235354)
Show SMILES Cc1cn(c2CC(C)(C)CC(=O)c12)-c1cc2CCNC(=O)c2c(c1)C1CCCCC1
Show InChI InChI=1S/C26H32N2O2/c1-16-15-28(21-13-26(2,3)14-22(29)23(16)21)19-11-18-9-10-27-25(30)24(18)20(12-19)17-7-5-4-6-8-17/h11-12,15,17H,4-10,13-14H2,1-3H3,(H,27,30)
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6n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals , 11010 Torreyana Road, San Diego, California 92121, United States.

Curated by ChEMBL


Assay Description
Displacement of FITC-geldanamycin from recombinant HSP90alpha (unknown origin) after 2 hrs by fluorescence polarization assay


J Med Chem 57: 3382-400 (2014)


Article DOI: 10.1021/jm500042s
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50343354
PNG
(2-Amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)ph...)
Show SMILES Nc1nc2CN(Cc2c(n1)-c1c(Cl)cc(Cl)cc1OCCn1cccn1)C(=O)NC12CC(C1)C2 |(18.48,-15.32,;19.81,-14.55,;19.82,-13.01,;21.14,-12.24,;21.46,-10.74,;22.98,-10.57,;23.61,-11.97,;22.48,-13,;22.48,-14.55,;21.15,-15.33,;23.81,-15.32,;23.81,-16.86,;22.48,-17.63,;25.14,-17.63,;26.48,-16.86,;27.81,-17.62,;26.47,-15.31,;25.14,-14.55,;25.13,-13.01,;26.46,-12.23,;27.8,-13,;29.13,-12.22,;30.53,-12.84,;31.56,-11.69,;30.78,-10.36,;29.28,-10.68,;23.75,-9.23,;22.97,-7.9,;25.29,-9.23,;26.05,-7.89,;27.53,-7.49,;27.13,-6,;25.64,-6.41,;26.11,-6.64,)|
Show InChI InChI=1S/C23H23Cl2N7O2/c24-14-6-16(25)19(18(7-14)34-5-4-32-3-1-2-27-32)20-15-11-31(12-17(15)28-21(26)29-20)22(33)30-23-8-13(9-23)10-23/h1-3,6-7,13H,4-5,8-12H2,(H,30,33)(H2,26,28,29)
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6n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-(R)-2-(5-chloro-2,4-dihydroxybenzoyl)-N-ethylisoindoline-1-carboxamide from human his(6)-tagged HSP90alpha after 30 mins by scin...


J Med Chem 54: 3368-85 (2011)


Article DOI: 10.1021/jm200128m
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50343370
PNG
(2-Amino-4-[2,4-dichloro-6-(4,4,4-trifluorobutoxy)p...)
Show SMILES Nc1nc2CN(Cc2c(n1)-c1c(Cl)cc(Cl)cc1OCCCC(F)(F)F)C(=O)NC1CCC1 |(-3.45,1.38,;-2.38,.77,;-1.03,1.55,;.3,.77,;1.76,1.24,;2.66,.02,;1.76,-1.24,;.3,-.77,;-1.03,-1.55,;-2.38,-.77,;-1.02,-3.09,;.32,-3.85,;1.38,-3.22,;.33,-5.39,;-.99,-6.17,;-.98,-7.41,;-2.34,-5.42,;-2.35,-3.88,;-3.69,-3.12,;-5.02,-3.91,;-6.36,-3.15,;-7.69,-3.94,;-9.03,-3.19,;-10.11,-2.58,;-10.09,-3.81,;-9.05,-1.95,;4.2,.04,;4.83,-1.02,;4.95,1.38,;6.49,1.4,;7.51,2.5,;8.61,1.43,;7.54,.33,)|
Show InChI InChI=1S/C21H22Cl2F3N5O2/c22-11-7-14(23)17(16(8-11)33-6-2-5-21(24,25)26)18-13-9-31(10-15(13)29-19(27)30-18)20(32)28-12-3-1-4-12/h7-8,12H,1-6,9-10H2,(H,28,32)(H2,27,29,30)
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7n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-(R)-2-(5-chloro-2,4-dihydroxybenzoyl)-N-ethylisoindoline-1-carboxamide from human his(6)-tagged HSP90alpha after 30 mins by scin...


J Med Chem 54: 3368-85 (2011)


Article DOI: 10.1021/jm200128m
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50343380
PNG
(2-Amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)ph...)
Show SMILES Nc1nc2CN(Cc2c(n1)-c1c(Cl)cc(Cl)cc1OCCn1cccn1)C(=O)NC1CCC1 |(-9.61,-3.87,;-8.28,-3.11,;-8.28,-1.56,;-6.95,-.79,;-6.64,.71,;-5.11,.88,;-4.48,-.52,;-5.62,-1.55,;-5.61,-3.11,;-6.95,-3.88,;-4.28,-3.87,;-4.28,-5.41,;-5.62,-6.18,;-2.95,-6.18,;-1.61,-5.41,;-.28,-6.18,;-1.62,-3.86,;-2.96,-3.1,;-2.96,-1.56,;-1.63,-.78,;-.3,-1.55,;1.04,-.77,;2.44,-1.39,;3.47,-.24,;2.69,1.09,;1.19,.76,;-4.34,2.22,;-5.12,3.55,;-2.8,2.22,;-2.04,3.56,;-.56,3.96,;-.97,5.45,;-2.45,5.04,)|
Show InChI InChI=1S/C22H23Cl2N7O2/c23-13-9-16(24)19(18(10-13)33-8-7-31-6-2-5-26-31)20-15-11-30(12-17(15)28-21(25)29-20)22(32)27-14-3-1-4-14/h2,5-6,9-10,14H,1,3-4,7-8,11-12H2,(H,27,32)(H2,25,28,29)
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7n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-(R)-2-(5-chloro-2,4-dihydroxybenzoyl)-N-ethylisoindoline-1-carboxamide from human his(6)-tagged HSP90alpha after 30 mins by scin...


J Med Chem 54: 3368-85 (2011)


Article DOI: 10.1021/jm200128m
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50343372
PNG
(Amino-4-(2,4-dichloro-6-phenethyloxyphenyl)-5,7-di...)
Show SMILES Nc1nc2CN(Cc2c(n1)-c1c(Cl)cc(Cl)cc1OCCc1ccccc1)C(=O)NC1CCC1 |(-9.98,-36.78,;-8.65,-36.01,;-8.65,-34.47,;-7.32,-33.7,;-7,-32.19,;-5.48,-32.03,;-4.84,-33.43,;-5.98,-34.46,;-5.98,-36.01,;-7.31,-36.79,;-4.65,-36.78,;-4.65,-38.32,;-5.98,-39.1,;-3.31,-39.09,;-1.98,-38.32,;-.64,-39.09,;-1.99,-36.77,;-3.32,-36.01,;-3.33,-34.47,;-2,-33.69,;-.66,-34.46,;.67,-33.68,;2,-34.45,;3.34,-33.68,;3.33,-32.13,;1.98,-31.37,;.66,-32.15,;-4.71,-30.69,;-5.49,-29.36,;-3.17,-30.68,;-2.4,-29.34,;-.92,-28.94,;-1.33,-27.45,;-2.82,-27.86,)|
Show InChI InChI=1S/C25H25Cl2N5O2/c26-16-11-19(27)22(21(12-16)34-10-9-15-5-2-1-3-6-15)23-18-13-32(14-20(18)30-24(28)31-23)25(33)29-17-7-4-8-17/h1-3,5-6,11-12,17H,4,7-10,13-14H2,(H,29,33)(H2,28,30,31)
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7n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-(R)-2-(5-chloro-2,4-dihydroxybenzoyl)-N-ethylisoindoline-1-carboxamide from human his(6)-tagged HSP90alpha after 30 mins by scin...


J Med Chem 54: 3368-85 (2011)


Article DOI: 10.1021/jm200128m
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50343355
PNG
(2-Amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)ph...)
Show SMILES Nc1nc2CN(Cc2c(n1)-c1c(Cl)cc(Cl)cc1OCCn1cccn1)C(=O)NCC(F)(F)F |(-10.3,-27.03,;-8.97,-26.26,;-8.97,-24.72,;-7.64,-23.95,;-7.32,-22.45,;-5.8,-22.28,;-5.17,-23.68,;-6.3,-24.71,;-6.3,-26.26,;-7.64,-27.03,;-4.97,-27.03,;-4.97,-28.57,;-6.31,-29.34,;-3.64,-29.34,;-2.3,-28.57,;-.97,-29.33,;-2.31,-27.02,;-3.65,-26.26,;-3.65,-24.72,;-2.32,-23.94,;-.99,-24.71,;.34,-23.93,;1.75,-24.55,;2.78,-23.4,;2,-22.07,;.5,-22.39,;-5.03,-20.94,;-5.81,-19.61,;-3.49,-20.94,;-2.73,-19.6,;-1.19,-19.59,;-.43,-18.26,;-.41,-20.92,;.29,-19.19,)|
Show InChI InChI=1S/C20H18Cl2F3N7O2/c21-11-6-13(22)16(15(7-11)34-5-4-32-3-1-2-28-32)17-12-8-31(9-14(12)29-18(26)30-17)19(33)27-10-20(23,24)25/h1-3,6-7H,4-5,8-10H2,(H,27,33)(H2,26,29,30)
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7n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-(R)-2-(5-chloro-2,4-dihydroxybenzoyl)-N-ethylisoindoline-1-carboxamide from human his(6)-tagged HSP90alpha after 30 mins by scin...


J Med Chem 54: 3368-85 (2011)


Article DOI: 10.1021/jm200128m
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM20926
PNG
(5-[2,4-dihydroxy-5-(propan-2-yl)phenyl]-N-ethyl-4-...)
Show SMILES CCNC(=O)c1noc(c1-c1ccc(CN2CCOCC2)cc1)-c1cc(C(C)C)c(O)cc1O
Show InChI InChI=1S/C26H31N3O5/c1-4-27-26(32)24-23(18-7-5-17(6-8-18)15-29-9-11-33-12-10-29)25(34-28-24)20-13-19(16(2)3)21(30)14-22(20)31/h5-8,13-14,16,30-31H,4,9-12,15H2,1-3H3,(H,27,32)
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9n/an/an/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Inhibition of HSP90alpha


J Med Chem 53: 3-17 (2010)


Article DOI: 10.1021/jm9004708
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50343386
PNG
(2-Amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)ph...)
Show SMILES Nc1nc2CN(Cc2c(n1)-c1c(Cl)cc(Cl)cc1OCCn1cccn1)C(=O)NCC(F)F |(34.26,-15.88,;35.59,-15.11,;35.59,-13.56,;36.92,-12.79,;37.23,-11.29,;38.76,-11.12,;39.39,-12.52,;38.25,-13.55,;38.26,-15.11,;36.92,-15.88,;39.59,-15.87,;39.59,-17.41,;38.25,-18.19,;40.92,-18.18,;42.26,-17.41,;43.59,-18.18,;42.25,-15.86,;40.91,-15.1,;40.91,-13.56,;42.24,-12.79,;43.57,-13.55,;44.9,-12.77,;46.31,-13.39,;47.34,-12.24,;46.56,-10.91,;45.06,-11.24,;39.53,-9.78,;38.75,-8.45,;41.07,-9.78,;41.83,-8.44,;43.37,-8.43,;44.13,-7.1,;44.15,-9.77,)|
Show InChI InChI=1S/C20H19Cl2F2N7O2/c21-11-6-13(22)17(15(7-11)33-5-4-31-3-1-2-27-31)18-12-9-30(20(32)26-8-16(23)24)10-14(12)28-19(25)29-18/h1-3,6-7,16H,4-5,8-10H2,(H,26,32)(H2,25,28,29)
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9n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-(R)-2-(5-chloro-2,4-dihydroxybenzoyl)-N-ethylisoindoline-1-carboxamide from human his(6)-tagged HSP90alpha after 30 mins by scin...


J Med Chem 54: 3368-85 (2011)


Article DOI: 10.1021/jm200128m
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50343385
PNG
(2-Amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)ph...)
Show SMILES Nc1nc2CN(Cc2c(n1)-c1c(Cl)cc(Cl)cc1OCCn1cccn1)C(=O)NC1CC(F)(F)C1 |(4.78,-16.81,;6.11,-16.04,;6.11,-14.5,;7.44,-13.73,;7.76,-12.23,;9.28,-12.06,;9.91,-13.46,;8.78,-14.49,;8.78,-16.04,;7.45,-16.82,;10.11,-16.81,;10.11,-18.35,;8.78,-19.12,;11.44,-19.12,;12.78,-18.35,;14.11,-19.11,;12.77,-16.8,;11.44,-16.04,;11.43,-14.5,;12.76,-13.72,;14.1,-14.49,;15.43,-13.71,;16.83,-14.33,;17.86,-13.18,;17.08,-11.85,;15.58,-12.17,;10.05,-10.72,;9.27,-9.39,;11.59,-10.72,;12.35,-9.38,;13.83,-8.98,;13.43,-7.49,;13.03,-6,;14.91,-7.09,;11.94,-7.9,)|
Show InChI InChI=1S/C22H21Cl2F2N7O2/c23-12-6-15(24)18(17(7-12)35-5-4-33-3-1-2-28-33)19-14-10-32(11-16(14)30-20(27)31-19)21(34)29-13-8-22(25,26)9-13/h1-3,6-7,13H,4-5,8-11H2,(H,29,34)(H2,27,30,31)
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9n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-(R)-2-(5-chloro-2,4-dihydroxybenzoyl)-N-ethylisoindoline-1-carboxamide from human his(6)-tagged HSP90alpha after 30 mins by scin...


J Med Chem 54: 3368-85 (2011)


Article DOI: 10.1021/jm200128m
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50003877
PNG
(CHEMBL3235361)
Show SMILES Cc1cn(c2CC(C)(C)CC(=O)c12)-c1cc2CCNC(=O)c2c(c1)-c1ccc(F)cc1
Show InChI InChI=1S/C26H25FN2O2/c1-15-14-29(21-12-26(2,3)13-22(30)23(15)21)19-10-17-8-9-28-25(31)24(17)20(11-19)16-4-6-18(27)7-5-16/h4-7,10-11,14H,8-9,12-13H2,1-3H3,(H,28,31)
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10n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals , 11010 Torreyana Road, San Diego, California 92121, United States.

Curated by ChEMBL


Assay Description
Displacement of FITC-geldanamycin from recombinant HSP90alpha (unknown origin) after 2 hrs by fluorescence polarization assay


J Med Chem 57: 3382-400 (2014)


Article DOI: 10.1021/jm500042s
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50343356
PNG
(2-Amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)ph...)
Show SMILES CC(F)(F)CNC(=O)N1Cc2nc(N)nc(c2C1)-c1c(Cl)cc(Cl)cc1OCCn1cccn1 |(6.7,-3.68,;7.3,-2.61,;7.93,-3.67,;8.54,-2.59,;6.52,-1.28,;4.98,-1.29,;4.2,.03,;4.8,1.11,;2.66,.02,;1.76,-1.24,;.3,-.77,;-1.03,-1.55,;-2.38,-.77,;-3.45,-1.38,;-2.38,.77,;-1.03,1.55,;.3,.77,;1.76,1.24,;-1.02,3.09,;-2.36,3.86,;-3.43,3.24,;-2.37,5.4,;-1.04,6.17,;-1.04,7.41,;.3,5.41,;.31,3.87,;1.64,3.11,;2.97,3.88,;4.31,3.12,;5.64,3.9,;5.77,5.42,;7.28,5.75,;8.06,4.42,;7.04,3.27,)|
Show InChI InChI=1S/C21H21Cl2F2N7O2/c1-21(24,25)11-27-20(33)31-9-13-15(10-31)29-19(26)30-18(13)17-14(23)7-12(22)8-16(17)34-6-5-32-4-2-3-28-32/h2-4,7-8H,5-6,9-11H2,1H3,(H,27,33)(H2,26,29,30)
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11n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-(R)-2-(5-chloro-2,4-dihydroxybenzoyl)-N-ethylisoindoline-1-carboxamide from human his(6)-tagged HSP90alpha after 30 mins by scin...


J Med Chem 54: 3368-85 (2011)


Article DOI: 10.1021/jm200128m
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50343384
PNG
(4-(2-(2-(1H-pyrazol-1-yl)ethoxy)-4,6-dichloropheny...)
Show SMILES Nc1nc2CN(Cc2c(n1)-c1c(Cl)cc(Cl)cc1OCCn1cccn1)C(=O)NC1CC1 |(-9,-15.24,;-7.66,-14.47,;-7.66,-12.92,;-6.33,-12.15,;-6.02,-10.65,;-4.49,-10.48,;-3.86,-11.88,;-5,-12.92,;-4.99,-14.47,;-6.33,-15.24,;-3.66,-15.23,;-3.66,-16.78,;-5,-17.55,;-2.33,-17.54,;-1,-16.77,;.34,-17.54,;-1,-15.22,;-2.34,-14.46,;-2.35,-12.92,;-1.01,-12.15,;.32,-12.91,;1.65,-12.13,;3.06,-12.75,;4.09,-11.6,;3.31,-10.27,;1.8,-10.6,;-3.73,-9.14,;-4.5,-7.81,;-2.19,-9.14,;-1.42,-7.8,;-.09,-7.02,;-1.43,-6.25,)|
Show InChI InChI=1S/C21H21Cl2N7O2/c22-12-8-15(23)18(17(9-12)32-7-6-30-5-1-4-25-30)19-14-10-29(21(31)26-13-2-3-13)11-16(14)27-20(24)28-19/h1,4-5,8-9,13H,2-3,6-7,10-11H2,(H,26,31)(H2,24,27,28)
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12n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-(R)-2-(5-chloro-2,4-dihydroxybenzoyl)-N-ethylisoindoline-1-carboxamide from human his(6)-tagged HSP90alpha after 30 mins by scin...


J Med Chem 54: 3368-85 (2011)


Article DOI: 10.1021/jm200128m
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50343383
PNG
(2-Amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)ph...)
Show SMILES CCNC(=O)N1Cc2nc(N)nc(c2C1)-c1c(Cl)cc(Cl)cc1OCCn1cccn1 |(44.4,3.73,;42.86,3.73,;42.1,2.39,;40.56,2.38,;39.78,3.71,;39.79,1.05,;38.27,.88,;37.95,-.62,;36.62,-1.39,;36.62,-2.94,;35.29,-3.71,;37.96,-3.71,;39.29,-2.94,;39.29,-1.39,;40.42,-.35,;40.62,-3.7,;40.62,-5.25,;39.29,-6.02,;41.95,-6.01,;43.29,-5.24,;44.62,-6.01,;43.28,-3.69,;41.94,-2.93,;41.94,-1.39,;43.27,-.62,;44.61,-1.38,;45.94,-.61,;47.34,-1.22,;48.37,-.07,;47.59,1.26,;46.09,.93,)|
Show InChI InChI=1S/C20H21Cl2N7O2/c1-2-24-20(30)28-10-13-15(11-28)26-19(23)27-18(13)17-14(22)8-12(21)9-16(17)31-7-6-29-5-3-4-25-29/h3-5,8-9H,2,6-7,10-11H2,1H3,(H,24,30)(H2,23,26,27)
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13n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-(R)-2-(5-chloro-2,4-dihydroxybenzoyl)-N-ethylisoindoline-1-carboxamide from human his(6)-tagged HSP90alpha after 30 mins by scin...


J Med Chem 54: 3368-85 (2011)


Article DOI: 10.1021/jm200128m
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50003876
PNG
(CHEMBL3235360)
Show SMILES Cc1cn(c2CC(C)(C)CC(=O)c12)-c1cc2CCNC(=O)c2c(c1)-c1ccccc1
Show InChI InChI=1S/C26H26N2O2/c1-16-15-28(21-13-26(2,3)14-22(29)23(16)21)19-11-18-9-10-27-25(30)24(18)20(12-19)17-7-5-4-6-8-17/h4-8,11-12,15H,9-10,13-14H2,1-3H3,(H,27,30)
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14n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals , 11010 Torreyana Road, San Diego, California 92121, United States.

Curated by ChEMBL


Assay Description
Displacement of FITC-geldanamycin from recombinant HSP90alpha (unknown origin) after 2 hrs by fluorescence polarization assay


J Med Chem 57: 3382-400 (2014)


Article DOI: 10.1021/jm500042s
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50003884
PNG
(CHEMBL3235335)
Show SMILES CN1CCc2c(C1)n(c1CC(C)(C)CC(=O)c21)-c1ccc(C(N)=O)c(NC2CCCC2)c1
Show InChI InChI=1S/C26H34N4O2/c1-26(2)13-21-24(23(31)14-26)19-10-11-29(3)15-22(19)30(21)17-8-9-18(25(27)32)20(12-17)28-16-6-4-5-7-16/h8-9,12,16,28H,4-7,10-11,13-15H2,1-3H3,(H2,27,32)
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14n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals , 11010 Torreyana Road, San Diego, California 92121, United States.

Curated by ChEMBL


Assay Description
Displacement of FITC-geldanamycin from recombinant HSP90alpha (unknown origin) after 2 hrs by fluorescence polarization assay


J Med Chem 57: 3382-400 (2014)


Article DOI: 10.1021/jm500042s
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50343378
PNG
(2-Amino-4-{2,4-dichloro-6-[2-(3,3-difluoro-azetidi...)
Show SMILES Nc1nc2CN(Cc2c(n1)-c1c(Cl)cc(Cl)cc1OCCN1CC(F)(F)C1)C(=O)NC1CCC1 |(18.89,-49.72,;20.22,-48.95,;20.22,-47.41,;21.55,-46.64,;21.86,-45.13,;23.39,-44.97,;24.02,-46.37,;22.88,-47.4,;22.89,-48.95,;21.55,-49.72,;24.22,-49.72,;24.22,-51.26,;22.88,-52.03,;25.55,-52.03,;26.88,-51.25,;28.22,-52.02,;26.88,-49.71,;25.54,-48.95,;25.54,-47.41,;26.87,-46.63,;28.2,-47.39,;29.53,-46.62,;31.02,-47.01,;31.41,-45.52,;32.17,-44.18,;32.89,-45.91,;29.92,-45.13,;24.15,-43.63,;23.38,-42.3,;25.69,-43.62,;26.46,-42.29,;27.94,-41.89,;27.53,-40.4,;26.05,-40.8,)|
Show InChI InChI=1S/C22H24Cl2F2N6O2/c23-12-6-15(24)18(17(7-12)34-5-4-31-10-22(25,26)11-31)19-14-8-32(9-16(14)29-20(27)30-19)21(33)28-13-2-1-3-13/h6-7,13H,1-5,8-11H2,(H,28,33)(H2,27,29,30)
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16n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-(R)-2-(5-chloro-2,4-dihydroxybenzoyl)-N-ethylisoindoline-1-carboxamide from human his(6)-tagged HSP90alpha after 30 mins by scin...


J Med Chem 54: 3368-85 (2011)


Article DOI: 10.1021/jm200128m
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50003885
PNG
(CHEMBL3235336)
Show SMILES CN1CCc2c(C1)n(c1CC(C)(C)CC(=O)c21)-c1ccc(C(N)=O)c(NCC2CC2)c1
Show InChI InChI=1S/C25H32N4O2/c1-25(2)11-20-23(22(30)12-25)18-8-9-28(3)14-21(18)29(20)16-6-7-17(24(26)31)19(10-16)27-13-15-4-5-15/h6-7,10,15,27H,4-5,8-9,11-14H2,1-3H3,(H2,26,31)
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17n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals , 11010 Torreyana Road, San Diego, California 92121, United States.

Curated by ChEMBL


Assay Description
Displacement of FITC-geldanamycin from recombinant HSP90alpha (unknown origin) after 2 hrs by fluorescence polarization assay


J Med Chem 57: 3382-400 (2014)


Article DOI: 10.1021/jm500042s
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50343369
PNG
(2-Amino-4-[2,4-dichloro-6-(4,4,4-trifluorobutoxy)p...)
Show SMILES Nc1nc2CN(Cc2c(n1)-c1c(Cl)cc(Cl)cc1OCCCC(F)(F)F)C(=O)NC1CC1 |(5.03,-23.43,;6.37,-22.66,;6.37,-21.12,;7.7,-20.35,;8.01,-18.85,;9.54,-18.68,;10.17,-20.08,;9.03,-21.11,;9.04,-22.66,;7.7,-23.43,;10.36,-23.43,;10.36,-24.97,;9.03,-25.74,;11.7,-25.74,;13.03,-24.97,;14.37,-25.73,;13.02,-23.42,;11.69,-22.66,;11.68,-21.12,;13.01,-20.34,;14.35,-21.11,;15.68,-20.33,;17.02,-21.1,;18.35,-20.32,;17.03,-22.64,;18.34,-21.86,;10.3,-17.34,;9.53,-16.01,;11.84,-17.33,;12.62,-18.67,;12.63,-20.2,;13.96,-19.42,)|
Show InChI InChI=1S/C20H20Cl2F3N5O2/c21-10-6-13(22)16(15(7-10)32-5-1-4-20(23,24)25)17-12-8-30(19(31)27-11-2-3-11)9-14(12)28-18(26)29-17/h6-7,11H,1-5,8-9H2,(H,27,31)(H2,26,28,29)
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18n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-(R)-2-(5-chloro-2,4-dihydroxybenzoyl)-N-ethylisoindoline-1-carboxamide from human his(6)-tagged HSP90alpha after 30 mins by scin...


J Med Chem 54: 3368-85 (2011)


Article DOI: 10.1021/jm200128m
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50003865
PNG
(CHEMBL3235352)
Show SMILES CC(C)Cc1cc(cc2CCNC(=O)c12)-n1cc(C)c2c1CC(C)(C)CC2=O
Show InChI InChI=1S/C24H30N2O2/c1-14(2)8-17-10-18(9-16-6-7-25-23(28)22(16)17)26-13-15(3)21-19(26)11-24(4,5)12-20(21)27/h9-10,13-14H,6-8,11-12H2,1-5H3,(H,25,28)
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20n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals , 11010 Torreyana Road, San Diego, California 92121, United States.

Curated by ChEMBL


Assay Description
Displacement of FITC-geldanamycin from recombinant HSP90alpha (unknown origin) after 2 hrs by fluorescence polarization assay


J Med Chem 57: 3382-400 (2014)


Article DOI: 10.1021/jm500042s
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50343382
PNG
(2-Amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)ph...)
Show SMILES CNC(=O)N1Cc2nc(N)nc(c2C1)-c1c(Cl)cc(Cl)cc1OCCn1cccn1 |(28.13,1.82,;27.35,3.15,;25.81,3.15,;25.03,4.48,;25.05,1.81,;23.52,1.64,;23.21,.14,;21.88,-.63,;21.88,-2.18,;20.54,-2.95,;23.21,-2.95,;24.55,-2.18,;24.54,-.62,;25.68,.41,;25.87,-2.94,;25.87,-4.48,;24.54,-5.25,;27.21,-5.25,;28.54,-4.48,;29.88,-5.25,;28.53,-2.93,;27.2,-2.17,;27.19,-.63,;28.52,.15,;29.86,-.62,;31.19,.16,;32.6,-.46,;33.62,.69,;32.85,2.02,;31.34,1.69,)|
Show InChI InChI=1S/C19H19Cl2N7O2/c1-23-19(29)27-9-12-14(10-27)25-18(22)26-17(12)16-13(21)7-11(20)8-15(16)30-6-5-28-4-2-3-24-28/h2-4,7-8H,5-6,9-10H2,1H3,(H,23,29)(H2,22,25,26)
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20n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-(R)-2-(5-chloro-2,4-dihydroxybenzoyl)-N-ethylisoindoline-1-carboxamide from human his(6)-tagged HSP90alpha after 30 mins by scin...


J Med Chem 54: 3368-85 (2011)


Article DOI: 10.1021/jm200128m
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50003878
PNG
(CHEMBL3235362)
Show SMILES Cc1cn(c2CC(C)(C)CC(=O)c12)-c1cc2CCNC(=O)c2c(c1)-c1cccc(F)c1
Show InChI InChI=1S/C26H25FN2O2/c1-15-14-29(21-12-26(2,3)13-22(30)23(15)21)19-10-17-7-8-28-25(31)24(17)20(11-19)16-5-4-6-18(27)9-16/h4-6,9-11,14H,7-8,12-13H2,1-3H3,(H,28,31)
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20n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals , 11010 Torreyana Road, San Diego, California 92121, United States.

Curated by ChEMBL


Assay Description
Displacement of FITC-geldanamycin from recombinant HSP90alpha (unknown origin) after 2 hrs by fluorescence polarization assay


J Med Chem 57: 3382-400 (2014)


Article DOI: 10.1021/jm500042s
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50343368
PNG
(2-Amino-4-[2,4-dichloro-6-(4,4,4-trifluorobutoxy)p...)
Show SMILES CC(C)NC(=O)N1Cc2nc(N)nc(c2C1)-c1c(Cl)cc(Cl)cc1OCCCC(F)(F)F |(-1.25,-15.77,;-2.79,-15.78,;-3.57,-14.45,;-3.56,-17.11,;-5.1,-17.12,;-5.87,-15.79,;-5.86,-18.46,;-7.39,-18.63,;-7.7,-20.13,;-9.03,-20.9,;-9.03,-22.44,;-10.37,-23.21,;-7.7,-23.21,;-6.36,-22.44,;-6.37,-20.89,;-5.23,-19.86,;-5.04,-23.21,;-5.04,-24.75,;-6.37,-25.52,;-3.7,-25.52,;-2.37,-24.75,;-1.03,-25.51,;-2.38,-23.2,;-3.71,-22.44,;-3.72,-20.9,;-2.39,-20.12,;-1.05,-20.89,;.28,-20.11,;1.62,-20.87,;2.95,-20.1,;1.62,-22.41,;2.94,-21.64,)|
Show InChI InChI=1S/C20H22Cl2F3N5O2/c1-10(2)27-19(31)30-8-12-14(9-30)28-18(26)29-17(12)16-13(22)6-11(21)7-15(16)32-5-3-4-20(23,24)25/h6-7,10H,3-5,8-9H2,1-2H3,(H,27,31)(H2,26,28,29)
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21n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-(R)-2-(5-chloro-2,4-dihydroxybenzoyl)-N-ethylisoindoline-1-carboxamide from human his(6)-tagged HSP90alpha after 30 mins by scin...


J Med Chem 54: 3368-85 (2011)


Article DOI: 10.1021/jm200128m
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50003893
PNG
(CHEMBL3235344)
Show SMILES CN1CCc2c(C1)n(c1CC(C)(C)CC(=O)c21)-c1ccc(C(N)=O)c(NCC(C)(C)C)c1
Show InChI InChI=1S/C26H36N4O2/c1-25(2,3)15-28-19-11-16(7-8-17(19)24(27)32)30-20-12-26(4,5)13-22(31)23(20)18-9-10-29(6)14-21(18)30/h7-8,11,28H,9-10,12-15H2,1-6H3,(H2,27,32)
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22n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals , 11010 Torreyana Road, San Diego, California 92121, United States.

Curated by ChEMBL


Assay Description
Displacement of FITC-geldanamycin from recombinant HSP90alpha (unknown origin) after 2 hrs by fluorescence polarization assay


J Med Chem 57: 3382-400 (2014)


Article DOI: 10.1021/jm500042s
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50003888
PNG
(CHEMBL3235339)
Show SMILES CCCNc1cc(ccc1C(N)=O)-n1c2CN(C)CCc2c2c1CC(C)(C)CC2=O
Show InChI InChI=1S/C24H32N4O2/c1-5-9-26-18-11-15(6-7-16(18)23(25)30)28-19-12-24(2,3)13-21(29)22(19)17-8-10-27(4)14-20(17)28/h6-7,11,26H,5,8-10,12-14H2,1-4H3,(H2,25,30)
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22n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals , 11010 Torreyana Road, San Diego, California 92121, United States.

Curated by ChEMBL


Assay Description
Displacement of FITC-geldanamycin from recombinant HSP90alpha (unknown origin) after 2 hrs by fluorescence polarization assay


J Med Chem 57: 3382-400 (2014)


Article DOI: 10.1021/jm500042s
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50003892
PNG
(CHEMBL3235343)
Show SMILES CC(C)Nc1cc(ccc1C(N)=O)-n1c2CN(C)CCc2c2c1CC(C)(C)CC2=O
Show InChI InChI=1S/C24H32N4O2/c1-14(2)26-18-10-15(6-7-16(18)23(25)30)28-19-11-24(3,4)12-21(29)22(19)17-8-9-27(5)13-20(17)28/h6-7,10,14,26H,8-9,11-13H2,1-5H3,(H2,25,30)
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25n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals , 11010 Torreyana Road, San Diego, California 92121, United States.

Curated by ChEMBL


Assay Description
Displacement of FITC-geldanamycin from recombinant HSP90alpha (unknown origin) after 2 hrs by fluorescence polarization assay


J Med Chem 57: 3382-400 (2014)


Article DOI: 10.1021/jm500042s
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50343366
PNG
(2-Amino-4-[2,4-dichloro-6-(4,4,4-trifluorobutoxy)p...)
Show SMILES CCNC(=O)N1Cc2nc(N)nc(c2C1)-c1c(Cl)cc(Cl)cc1OCCCC(F)(F)F |(33.65,-4.97,;32.11,-4.98,;31.34,-3.65,;29.8,-3.65,;29.02,-2.32,;29.03,-4.99,;27.51,-5.16,;27.19,-6.66,;25.87,-7.43,;25.86,-8.98,;24.53,-9.74,;27.2,-9.75,;28.53,-8.97,;28.53,-7.42,;29.66,-6.39,;29.86,-9.74,;29.86,-11.28,;28.53,-12.05,;31.19,-12.05,;32.53,-11.28,;33.86,-12.05,;32.52,-9.73,;31.19,-8.97,;31.18,-7.43,;32.51,-6.65,;33.85,-7.42,;35.18,-6.64,;36.51,-7.41,;37.85,-6.63,;36.52,-8.95,;37.84,-8.17,)|
Show InChI InChI=1S/C19H20Cl2F3N5O2/c1-2-26-18(30)29-8-11-13(9-29)27-17(25)28-16(11)15-12(21)6-10(20)7-14(15)31-5-3-4-19(22,23)24/h6-7H,2-5,8-9H2,1H3,(H,26,30)(H2,25,27,28)
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26n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-(R)-2-(5-chloro-2,4-dihydroxybenzoyl)-N-ethylisoindoline-1-carboxamide from human his(6)-tagged HSP90alpha after 30 mins by scin...


J Med Chem 54: 3368-85 (2011)


Article DOI: 10.1021/jm200128m
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50343373
PNG
(2-Amino-4-[2,4-dichloro-6-(2-pyridin-2-ylethoxy)ph...)
Show SMILES Nc1nc2CN(Cc2c(n1)-c1c(Cl)cc(Cl)cc1OCCc1ccccn1)C(=O)NC1CCC1 |(4.17,-36.7,;5.5,-35.93,;5.5,-34.39,;6.83,-33.62,;7.15,-32.11,;8.67,-31.94,;9.3,-33.35,;8.17,-34.38,;8.17,-35.93,;6.84,-36.7,;9.5,-36.7,;9.5,-38.24,;8.17,-39.01,;10.83,-39.01,;12.17,-38.23,;13.5,-39,;12.16,-36.69,;10.83,-35.93,;10.82,-34.39,;12.15,-33.61,;13.49,-34.37,;14.82,-33.6,;14.8,-32.07,;16.13,-31.29,;17.47,-32.05,;17.48,-33.59,;16.15,-34.37,;9.44,-30.61,;8.66,-29.28,;10.98,-30.6,;11.74,-29.26,;13.22,-28.86,;12.82,-27.38,;11.33,-27.78,)|
Show InChI InChI=1S/C24H24Cl2N6O2/c25-14-10-18(26)21(20(11-14)34-9-7-15-4-1-2-8-28-15)22-17-12-32(13-19(17)30-23(27)31-22)24(33)29-16-5-3-6-16/h1-2,4,8,10-11,16H,3,5-7,9,12-13H2,(H,29,33)(H2,27,30,31)
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27n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-(R)-2-(5-chloro-2,4-dihydroxybenzoyl)-N-ethylisoindoline-1-carboxamide from human his(6)-tagged HSP90alpha after 30 mins by scin...


J Med Chem 54: 3368-85 (2011)


Article DOI: 10.1021/jm200128m
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50003890
PNG
(CHEMBL3235341)
Show SMILES CN1CCc2c(C1)n(c1CC(C)(C)CC(=O)c21)-c1ccc(C(N)=O)c(NCC(F)F)c1
Show InChI InChI=1S/C23H28F2N4O2/c1-23(2)9-17-21(19(30)10-23)15-6-7-28(3)12-18(15)29(17)13-4-5-14(22(26)31)16(8-13)27-11-20(24)25/h4-5,8,20,27H,6-7,9-12H2,1-3H3,(H2,26,31)
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28n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals , 11010 Torreyana Road, San Diego, California 92121, United States.

Curated by ChEMBL


Assay Description
Displacement of FITC-geldanamycin from recombinant HSP90alpha (unknown origin) after 2 hrs by fluorescence polarization assay


J Med Chem 57: 3382-400 (2014)


Article DOI: 10.1021/jm500042s
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50003891
PNG
(CHEMBL3235342)
Show SMILES CN1CCc2c(C1)n(c1CC(C)(C)CC(=O)c21)-c1ccc(C(N)=O)c(NCC2(C)COC2)c1
Show InChI InChI=1S/C26H34N4O3/c1-25(2)10-20-23(22(31)11-25)18-7-8-29(4)12-21(18)30(20)16-5-6-17(24(27)32)19(9-16)28-13-26(3)14-33-15-26/h5-6,9,28H,7-8,10-15H2,1-4H3,(H2,27,32)
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28n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals , 11010 Torreyana Road, San Diego, California 92121, United States.

Curated by ChEMBL


Assay Description
Displacement of FITC-geldanamycin from recombinant HSP90alpha (unknown origin) after 2 hrs by fluorescence polarization assay


J Med Chem 57: 3382-400 (2014)


Article DOI: 10.1021/jm500042s
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50003887
PNG
(CHEMBL3235338)
Show SMILES CN1CCc2c(C1)n(c1CC(C)(C)CC(=O)c21)-c1ccc(C(N)=O)c(NC2CCSCC2)c1
Show InChI InChI=1S/C26H34N4O2S/c1-26(2)13-21-24(23(31)14-26)19-6-9-29(3)15-22(19)30(21)17-4-5-18(25(27)32)20(12-17)28-16-7-10-33-11-8-16/h4-5,12,16,28H,6-11,13-15H2,1-3H3,(H2,27,32)
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28n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals , 11010 Torreyana Road, San Diego, California 92121, United States.

Curated by ChEMBL


Assay Description
Displacement of FITC-geldanamycin from recombinant HSP90alpha (unknown origin) after 2 hrs by fluorescence polarization assay


J Med Chem 57: 3382-400 (2014)


Article DOI: 10.1021/jm500042s
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50008057
PNG
(BMS-722782 | CHEBI:64153 | TANESPIMYCIN)
Show SMILES CO[C@H]1C[C@H](C)CC2=C(NCC=C)C(=O)C=C(NC(=O)\C(C)=C\C=C/[C@H](OC)[C@@H](OC(N)=O)\C(C)=C\[C@H](C)[C@H]1O)C2=O |r,c:7,23,t:15,21,34|
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/h8-11,15-17,19,24-25,27,29,33,36H,1,12-14H2,2-7H3,(H2,32,39)(H,34,38)/b11-9-,18-10+,20-15+/t17-,19+,24+,25+,27-,29+/m1/s1
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29n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of FITC-GA binding to Hsp90alpha (unknown origin) ATPase site after 2 hrs by fluorescence polarization assay


Bioorg Med Chem Lett 25: 1338-42 (2015)


Article DOI: 10.1016/j.bmcl.2015.01.023
More data for this
Ligand-Target Pair
Heat shock protein HSP90


(Homo sapiens (Human))
BDBM265209
PNG
(US9718793, 41j)
Show SMILES CCNC(=O)c1noc(c1-c1ccc(CN2CCOCC2)cc1C)-c1cc(Cl)c(O)cc1O |(3.1,-6.74,;2.33,-5.41,;3.1,-4.07,;2.33,-2.74,;3.1,-1.41,;.79,-2.74,;-.12,-3.99,;-1.58,-3.51,;-1.58,-1.97,;-.12,-1.49,;.28,-.01,;-.81,1.08,;-.41,2.57,;1.08,2.97,;1.48,4.46,;2.96,4.85,;4.05,3.77,;5.54,4.16,;5.94,5.65,;4.85,6.74,;3.36,6.34,;2.17,1.88,;1.77,.39,;2.86,-.7,;-2.67,-.88,;-2.27,.61,;-3.36,1.7,;-2.96,3.18,;-4.85,1.3,;-5.94,2.39,;-5.25,-.19,;-4.16,-1.28,;-4.56,-2.77,)|
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32n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd.

Curated by ChEMBL




J Med Chem 60: 2271-2286 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01478
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50003881
PNG
(CHEMBL3235333)
Show SMILES CN1CCc2c(C1)n(c1CC(C)(C)CC(=O)c21)-c1cc(F)c(C(N)=O)c(N[C@H]2CCOC2)c1 |r|
Show InChI InChI=1S/C25H31FN4O3/c1-25(2)10-19-22(21(31)11-25)16-4-6-29(3)12-20(16)30(19)15-8-17(26)23(24(27)32)18(9-15)28-14-5-7-33-13-14/h8-9,14,28H,4-7,10-13H2,1-3H3,(H2,27,32)/t14-/m0/s1
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32n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals , 11010 Torreyana Road, San Diego, California 92121, United States.

Curated by ChEMBL


Assay Description
Displacement of FITC-geldanamycin from recombinant HSP90alpha (unknown origin) after 2 hrs by fluorescence polarization assay


J Med Chem 57: 3382-400 (2014)


Article DOI: 10.1021/jm500042s
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50064400
PNG
(CHEMBL3401151)
Show SMILES CC(C)CN1CCc2c(C)c3c(CC(C)(C)CC3=O)n2-c2cc(Cl)c(cc12)C(N)=O
Show InChI InChI=1S/C24H30ClN3O2/c1-13(2)12-27-7-6-17-14(3)22-20(10-24(4,5)11-21(22)29)28(17)19-9-16(25)15(23(26)30)8-18(19)27/h8-9,13H,6-7,10-12H2,1-5H3,(H2,26,30)
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33n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of FITC-GA binding to Hsp90alpha (unknown origin) ATPase site after 2 hrs by fluorescence polarization assay


Bioorg Med Chem Lett 25: 1338-42 (2015)


Article DOI: 10.1016/j.bmcl.2015.01.023
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50003871
PNG
(CHEMBL3235356)
Show SMILES Cc1cn(c2CC(C)(C)CC(=O)c12)-c1cc2CCNC(=O)c2c(c1)C1CCC1
Show InChI InChI=1S/C24H28N2O2/c1-14-13-26(19-11-24(2,3)12-20(27)21(14)19)17-9-16-7-8-25-23(28)22(16)18(10-17)15-5-4-6-15/h9-10,13,15H,4-8,11-12H2,1-3H3,(H,25,28)
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34n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals , 11010 Torreyana Road, San Diego, California 92121, United States.

Curated by ChEMBL


Assay Description
Displacement of FITC-geldanamycin from recombinant HSP90alpha (unknown origin) after 2 hrs by fluorescence polarization assay


J Med Chem 57: 3382-400 (2014)


Article DOI: 10.1021/jm500042s
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50343381
PNG
(2-Amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)ph...)
Show SMILES NC(=O)N1Cc2nc(N)nc(c2C1)-c1c(Cl)cc(Cl)cc1OCCn1cccn1 |(12.06,3.36,;10.52,3.36,;9.74,4.69,;9.75,2.02,;8.23,1.85,;7.91,.35,;6.59,-.42,;6.58,-1.97,;5.25,-2.73,;7.92,-2.74,;9.25,-1.96,;9.25,-.41,;10.39,.62,;10.58,-2.73,;10.58,-4.27,;9.25,-5.04,;11.91,-5.04,;13.25,-4.27,;14.58,-5.03,;13.24,-2.72,;11.91,-1.96,;11.9,-.42,;13.23,.36,;14.57,-.41,;15.9,.37,;17.3,-.25,;18.33,.9,;17.55,2.23,;16.05,1.9,)|
Show InChI InChI=1S/C18H17Cl2N7O2/c19-10-6-12(20)15(14(7-10)29-5-4-27-3-1-2-23-27)16-11-8-26(18(22)28)9-13(11)24-17(21)25-16/h1-3,6-7H,4-5,8-9H2,(H2,22,28)(H2,21,24,25)
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35n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-(R)-2-(5-chloro-2,4-dihydroxybenzoyl)-N-ethylisoindoline-1-carboxamide from human his(6)-tagged HSP90alpha after 30 mins by scin...


J Med Chem 54: 3368-85 (2011)


Article DOI: 10.1021/jm200128m
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50003901
PNG
(CHEMBL3235351)
Show SMILES CC1(C)Cc2c(c3CCCCc3n2-c2ccc(C(N)=O)c(N[C@H]3CCOC3)c2)C(=O)C1 |r|
Show InChI InChI=1S/C25H31N3O3/c1-25(2)12-21-23(22(29)13-25)18-5-3-4-6-20(18)28(21)16-7-8-17(24(26)30)19(11-16)27-15-9-10-31-14-15/h7-8,11,15,27H,3-6,9-10,12-14H2,1-2H3,(H2,26,30)/t15-/m0/s1
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36n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals , 11010 Torreyana Road, San Diego, California 92121, United States.

Curated by ChEMBL


Assay Description
Displacement of FITC-geldanamycin from recombinant HSP90alpha (unknown origin) after 2 hrs by fluorescence polarization assay


J Med Chem 57: 3382-400 (2014)


Article DOI: 10.1021/jm500042s
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50003894
PNG
(CHEMBL3235345)
Show SMILES CC(C)Nc1cc(cc2CCNC(=O)c12)-n1c2CN(C)CCc2c2c1CC(C)(C)CC2=O
Show InChI InChI=1S/C26H34N4O2/c1-15(2)28-19-11-17(10-16-6-8-27-25(32)23(16)19)30-20-12-26(3,4)13-22(31)24(20)18-7-9-29(5)14-21(18)30/h10-11,15,28H,6-9,12-14H2,1-5H3,(H,27,32)
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37n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals , 11010 Torreyana Road, San Diego, California 92121, United States.

Curated by ChEMBL


Assay Description
Displacement of FITC-geldanamycin from recombinant HSP90alpha (unknown origin) after 2 hrs by fluorescence polarization assay


J Med Chem 57: 3382-400 (2014)


Article DOI: 10.1021/jm500042s
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50343367
PNG
(2-Amino-4-[2,4-dichloro-6-(4,4,4-trifluorobutoxy)p...)
Show SMILES Nc1nc2CN(Cc2c(n1)-c1c(Cl)cc(Cl)cc1OCCCC(F)(F)F)C(=O)NCCC#N |(39.47,-8.84,;40.81,-8.07,;40.81,-6.52,;42.14,-5.75,;42.45,-4.25,;43.98,-4.08,;44.61,-5.48,;43.47,-6.52,;43.48,-8.07,;42.14,-8.84,;44.8,-8.83,;44.8,-10.38,;43.47,-11.15,;46.14,-11.14,;47.47,-10.37,;48.81,-11.14,;47.46,-8.82,;46.13,-8.06,;46.12,-6.52,;47.45,-5.75,;48.79,-6.51,;50.12,-5.73,;51.46,-6.5,;52.79,-5.72,;51.47,-8.04,;52.78,-7.26,;44.74,-2.75,;43.97,-1.41,;46.28,-2.74,;47.06,-4.07,;48.6,-4.06,;49.36,-2.73,;50.13,-1.39,)|
Show InChI InChI=1S/C20H19Cl2F3N6O2/c21-11-7-13(22)16(15(8-11)33-6-1-3-20(23,24)25)17-12-9-31(19(32)28-5-2-4-26)10-14(12)29-18(27)30-17/h7-8H,1-3,5-6,9-10H2,(H,28,32)(H2,27,29,30)
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38n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-(R)-2-(5-chloro-2,4-dihydroxybenzoyl)-N-ethylisoindoline-1-carboxamide from human his(6)-tagged HSP90alpha after 30 mins by scin...


J Med Chem 54: 3368-85 (2011)


Article DOI: 10.1021/jm200128m
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50343374
PNG
(2-amino-N-cyclobutyl-4-(2,4-dichloro-6-(3-cyanopro...)
Show SMILES Nc1nc2CN(Cc2c(n1)-c1c(Cl)cc(Cl)cc1OCCCC#N)C(=O)NC1CCC1 |(18.65,-36.81,;19.98,-36.04,;19.98,-34.5,;21.31,-33.73,;21.62,-32.23,;23.15,-32.06,;23.78,-33.46,;22.64,-34.49,;22.65,-36.04,;21.31,-36.81,;23.98,-36.81,;23.98,-38.35,;22.64,-39.12,;25.31,-39.12,;26.64,-38.35,;27.98,-39.11,;26.64,-36.8,;25.3,-36.04,;25.3,-34.5,;26.63,-33.72,;27.96,-34.49,;29.29,-33.71,;30.63,-34.47,;31.97,-35.23,;23.92,-30.72,;23.14,-29.39,;25.46,-30.71,;26.22,-29.38,;27.7,-28.98,;27.29,-27.49,;25.81,-27.9,)|
Show InChI InChI=1S/C21H22Cl2N6O2/c22-12-8-15(23)18(17(9-12)31-7-2-1-6-24)19-14-10-29(11-16(14)27-20(25)28-19)21(30)26-13-4-3-5-13/h8-9,13H,1-5,7,10-11H2,(H,26,30)(H2,25,27,28)
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40n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-(R)-2-(5-chloro-2,4-dihydroxybenzoyl)-N-ethylisoindoline-1-carboxamide from human his(6)-tagged HSP90alpha after 30 mins by scin...


J Med Chem 54: 3368-85 (2011)


Article DOI: 10.1021/jm200128m
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50003880
PNG
(CHEMBL3235363)
Show SMILES COc1ccc(cc1)-c1cc(cc2CCNC(=O)c12)-n1cc(C)c2c1CC(C)(C)CC2=O
Show InChI InChI=1S/C27H28N2O3/c1-16-15-29(22-13-27(2,3)14-23(30)24(16)22)19-11-18-9-10-28-26(31)25(18)21(12-19)17-5-7-20(32-4)8-6-17/h5-8,11-12,15H,9-10,13-14H2,1-4H3,(H,28,31)
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40n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals , 11010 Torreyana Road, San Diego, California 92121, United States.

Curated by ChEMBL


Assay Description
Displacement of FITC-geldanamycin from recombinant HSP90alpha (unknown origin) after 2 hrs by fluorescence polarization assay


J Med Chem 57: 3382-400 (2014)


Article DOI: 10.1021/jm500042s
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50064396
PNG
(CHEMBL3401155)
Show SMILES Cc1c2CCN(Cc3ccoc3)c3cc(C(N)=O)c(Cl)cc3-n2c2CC(C)(C)CC(=O)c12
Show InChI InChI=1S/C25H26ClN3O3/c1-14-18-4-6-28(12-15-5-7-32-13-15)19-8-16(24(27)31)17(26)9-20(19)29(18)21-10-25(2,3)11-22(30)23(14)21/h5,7-9,13H,4,6,10-12H2,1-3H3,(H2,27,31)
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41n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of FITC-GA binding to Hsp90alpha (unknown origin) ATPase site after 2 hrs by fluorescence polarization assay


Bioorg Med Chem Lett 25: 1338-42 (2015)


Article DOI: 10.1016/j.bmcl.2015.01.023
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50003900
PNG
(CHEMBL3235350)
Show SMILES CC(C)Cc1cc(cc2CCNC(=O)c12)-n1c2CN(C)CCc2c2c1CC(C)(C)CC2=O
Show InChI InChI=1S/C27H35N3O2/c1-16(2)10-18-12-19(11-17-6-8-28-26(32)24(17)18)30-21-13-27(3,4)14-23(31)25(21)20-7-9-29(5)15-22(20)30/h11-12,16H,6-10,13-15H2,1-5H3,(H,28,32)
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42n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals , 11010 Torreyana Road, San Diego, California 92121, United States.

Curated by ChEMBL


Assay Description
Displacement of FITC-geldanamycin from recombinant HSP90alpha (unknown origin) after 2 hrs by fluorescence polarization assay


J Med Chem 57: 3382-400 (2014)


Article DOI: 10.1021/jm500042s
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50003883
PNG
(CHEMBL3235334)
Show SMILES CN1CCc2c(C1)n(c1CC(C)(C)CC(=O)c21)-c1ccc(C(N)=O)c(N[C@H]2CCOC2)c1 |r|
Show InChI InChI=1S/C25H32N4O3/c1-25(2)11-20-23(22(30)12-25)18-6-8-28(3)13-21(18)29(20)16-4-5-17(24(26)31)19(10-16)27-15-7-9-32-14-15/h4-5,10,15,27H,6-9,11-14H2,1-3H3,(H2,26,31)/t15-/m0/s1
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42n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals , 11010 Torreyana Road, San Diego, California 92121, United States.

Curated by ChEMBL


Assay Description
Displacement of FITC-geldanamycin from recombinant HSP90alpha (unknown origin) after 2 hrs by fluorescence polarization assay


J Med Chem 57: 3382-400 (2014)


Article DOI: 10.1021/jm500042s
More data for this
Ligand-Target Pair
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