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PubMed code 21972823

Compile data set for download or QSAR
Found 10 hits of Enzyme Inhibition Constant Data   
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))
BDBM50357454
PNG
(CHEMBL1917878)
Show SMILES O=C(N[C@@H]1c2ccccc2-c2c1cccc2-c1nc2ccncc2[nH]1)c1ccnc2[nH]ccc12 |r|
Show InChI InChI=1S/C27H18N6O/c34-27(18-9-13-30-25-17(18)8-12-29-25)33-24-16-5-2-1-4-15(16)23-19(24)6-3-7-20(23)26-31-21-10-11-28-14-22(21)32-26/h1-14,24H,(H,29,30)(H,31,32)(H,33,34)/t24-/m1/s1
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PubMed
n/an/a 30n/an/an/an/an/an/a



Sanofi-Aventis Research and Development

Curated by ChEMBL


Assay Description
Inhibition of HSP90beta in human SKBR3 cells assessed as down regulation of HER2 expression levels after 24 hrs by FACS analysis


J Med Chem 54: 7206-19 (2011)


Article DOI: 10.1021/jm200784m
BindingDB Entry DOI: 10.7270/Q2QR4XH4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Heat shock protein HSP 90-beta


(Homo sapiens (Human))
BDBM50357460
PNG
(CHEMBL1917729)
Show SMILES Nc1cc(ccn1)C(=O)NC1c2ccccc2-c2c1cccc2-c1nc2ccncc2[nH]1
Show InChI InChI=1S/C25H18N6O/c26-21-12-14(8-11-28-21)25(32)31-23-16-5-2-1-4-15(16)22-17(23)6-3-7-18(22)24-29-19-9-10-27-13-20(19)30-24/h1-13,23H,(H2,26,28)(H,29,30)(H,31,32)
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n/an/a 900n/an/an/an/an/an/a



Sanofi-Aventis Research and Development

Curated by ChEMBL


Assay Description
Inhibition of HSP90beta in human SKBR3 cells assessed as down regulation of HER2 expression levels after 24 hrs by FACS analysis


J Med Chem 54: 7206-19 (2011)


Article DOI: 10.1021/jm200784m
BindingDB Entry DOI: 10.7270/Q2QR4XH4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Heat shock protein HSP 90-beta


(Homo sapiens (Human))
BDBM50357458
PNG
(CHEMBL1917727)
Show SMILES O=C(NC1c2ccccc2-c2c1cccc2-c1nc2ccncc2[nH]1)c1ccncc1
Show InChI InChI=1S/C25H17N5O/c31-25(15-8-11-26-12-9-15)30-23-17-5-2-1-4-16(17)22-18(23)6-3-7-19(22)24-28-20-10-13-27-14-21(20)29-24/h1-14,23H,(H,28,29)(H,30,31)
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n/an/a 1.30E+3n/an/an/an/an/an/a



Sanofi-Aventis Research and Development

Curated by ChEMBL


Assay Description
Inhibition of HSP90beta in human SKBR3 cells assessed as down regulation of HER2 expression levels after 24 hrs by FACS analysis


J Med Chem 54: 7206-19 (2011)


Article DOI: 10.1021/jm200784m
BindingDB Entry DOI: 10.7270/Q2QR4XH4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Heat shock protein HSP 90-beta


(Homo sapiens (Human))
BDBM50357459
PNG
(CHEMBL1917728)
Show SMILES O=C(NC1c2ccccc2-c2c1cccc2-c1nc2ccccc2[nH]1)c1cccc2ncccc12
Show InChI InChI=1S/C30H20N4O/c35-30(21-10-6-16-24-18(21)13-7-17-31-24)34-28-20-9-2-1-8-19(20)27-22(28)11-5-12-23(27)29-32-25-14-3-4-15-26(25)33-29/h1-17,28H,(H,32,33)(H,34,35)
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n/an/a 1.30E+3n/an/an/an/an/an/a



Sanofi-Aventis Research and Development

Curated by ChEMBL


Assay Description
Inhibition of HSP90beta in human SKBR3 cells assessed as down regulation of HER2 expression levels after 24 hrs by FACS analysis


J Med Chem 54: 7206-19 (2011)


Article DOI: 10.1021/jm200784m
BindingDB Entry DOI: 10.7270/Q2QR4XH4
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))
BDBM50357461
PNG
(CHEMBL1917723)
Show SMILES Cc1onc(c1-c1ccccc1)-c1ccc(O)cc1O
Show InChI InChI=1S/C16H13NO3/c1-10-15(11-5-3-2-4-6-11)16(17-20-10)13-8-7-12(18)9-14(13)19/h2-9,18-19H,1H3
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n/an/a 7.60E+3n/an/an/an/an/an/a



Sanofi-Aventis Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human Hsp90beta after overnight incubation by fluorescence polarization assay


J Med Chem 54: 7206-19 (2011)


Article DOI: 10.1021/jm200784m
BindingDB Entry DOI: 10.7270/Q2QR4XH4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Heat shock protein HSP 90-beta


(Homo sapiens (Human))
BDBM50357457
PNG
(CHEMBL1917726)
Show SMILES NC(=O)CCC(=O)NC1c2ccccc2-c2c1cccc2-c1nc2ccncc2[nH]1
Show InChI InChI=1S/C23H19N5O2/c24-19(29)8-9-20(30)28-22-14-5-2-1-4-13(14)21-15(22)6-3-7-16(21)23-26-17-10-11-25-12-18(17)27-23/h1-7,10-12,22H,8-9H2,(H2,24,29)(H,26,27)(H,28,30)
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n/an/a 5.00E+4n/an/an/an/an/an/a



Sanofi-Aventis Research and Development

Curated by ChEMBL


Assay Description
Inhibition of HSP90beta in human SKBR3 cells assessed as down regulation of HER2 expression levels after 24 hrs by FACS analysis


J Med Chem 54: 7206-19 (2011)


Article DOI: 10.1021/jm200784m
BindingDB Entry DOI: 10.7270/Q2QR4XH4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Heat shock protein HSP 90-beta


(Homo sapiens (Human))
BDBM50357456
PNG
(CHEMBL1917725)
Show SMILES O=C1c2ccccc2-c2c1cccc2-c1nc2ccncc2[nH]1
Show InChI InChI=1S/C19H11N3O/c23-18-12-5-2-1-4-11(12)17-13(18)6-3-7-14(17)19-21-15-8-9-20-10-16(15)22-19/h1-10H,(H,21,22)
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n/an/a>5.00E+4n/an/an/an/an/an/a



Sanofi-Aventis Research and Development

Curated by ChEMBL


Assay Description
Inhibition of HSP90beta in human SKBR3 cells assessed as down regulation of HER2 expression levels after 24 hrs by FACS analysis


J Med Chem 54: 7206-19 (2011)


Article DOI: 10.1021/jm200784m
BindingDB Entry DOI: 10.7270/Q2QR4XH4
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))
BDBM50357455
PNG
(CHEMBL1917724)
Show SMILES O=C1N2CCCC(=C2c2ccccc12)c1nc2ccncc2[nH]1 |c:6|
Show InChI InChI=1S/C18H14N4O/c23-18-12-5-2-1-4-11(12)16-13(6-3-9-22(16)18)17-20-14-7-8-19-10-15(14)21-17/h1-2,4-5,7-8,10H,3,6,9H2,(H,20,21)
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n/an/a>5.00E+4n/an/an/an/an/an/a



Sanofi-Aventis Research and Development

Curated by ChEMBL


Assay Description
Inhibition of HSP90beta in human SKBR3 cells assessed as down regulation of HER2 expression levels after 24 hrs by FACS analysis


J Med Chem 54: 7206-19 (2011)


Article DOI: 10.1021/jm200784m
BindingDB Entry DOI: 10.7270/Q2QR4XH4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Heat shock protein HSP 90-beta


(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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n/an/an/a 7.30n/an/an/an/an/a



Sanofi-Aventis Research and Development

Curated by ChEMBL


Assay Description
Binding affinity to human Hsp90beta after overnight incubation by fluorescence polarization assay


J Med Chem 54: 7206-19 (2011)


Article DOI: 10.1021/jm200784m
BindingDB Entry DOI: 10.7270/Q2QR4XH4
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))
BDBM50357454
PNG
(CHEMBL1917878)
Show SMILES O=C(N[C@@H]1c2ccccc2-c2c1cccc2-c1nc2ccncc2[nH]1)c1ccnc2[nH]ccc12 |r|
Show InChI InChI=1S/C27H18N6O/c34-27(18-9-13-30-25-17(18)8-12-29-25)33-24-16-5-2-1-4-15(16)23-19(24)6-3-7-20(23)26-31-21-10-11-28-14-22(21)32-26/h1-14,24H,(H,29,30)(H,31,32)(H,33,34)/t24-/m1/s1
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n/an/an/a 0.350n/an/an/an/an/a



Sanofi-Aventis Research and Development

Curated by ChEMBL


Assay Description
Binding affinity to human Hsp90beta after overnight incubation by fluorescence polarization assay


J Med Chem 54: 7206-19 (2011)


Article DOI: 10.1021/jm200784m
BindingDB Entry DOI: 10.7270/Q2QR4XH4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
* indicates data uncertainty>20%