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PDB code 2FWY

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 5 hits 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
HSP90 and hnRNPA2/B1

  (196/213 = 92%)
(Homo sapiens (Human))
BDBM50180306
PNG
(8-(6-BROMO-BENZO[1,3]DIOXOL-5-YLSULFANYL)-9-(3-ISO...)
Show SMILES CC(C)NCCCn1c(Sc2cc3OCOc3cc2Br)nc2c(N)ncnc12
Show InChI InChI=1S/C18H21BrN6O2S/c1-10(2)21-4-3-5-25-17-15(16(20)22-8-23-17)24-18(25)28-14-7-13-12(6-11(14)19)26-9-27-13/h6-8,10,21H,3-5,9H2,1-2H3,(H2,20,22,23)
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n/an/a 205n/an/an/an/an/an/a



Memorial Sloan-Kettering Cancer Center

Curated by ChEMBL


Assay Description
Inhibition of Her2 degradation in human breast cancer SKBr3 cell line


J Med Chem 49: 381-90 (2006)


Article DOI: 10.1021/jm0508078
BindingDB Entry DOI: 10.7270/Q2Q52P71
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HSP90 and hnRNPA2/B1

  (196/213 = 92%)
(Homo sapiens (Human))
BDBM50180306
PNG
(8-(6-BROMO-BENZO[1,3]DIOXOL-5-YLSULFANYL)-9-(3-ISO...)
Show SMILES CC(C)NCCCn1c(Sc2cc3OCOc3cc2Br)nc2c(N)ncnc12
Show InChI InChI=1S/C18H21BrN6O2S/c1-10(2)21-4-3-5-25-17-15(16(20)22-8-23-17)24-18(25)28-14-7-13-12(6-11(14)19)26-9-27-13/h6-8,10,21H,3-5,9H2,1-2H3,(H2,20,22,23)
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n/an/an/an/a 38.8n/an/an/an/a



Memorial Sloan-Kettering Cancer Center

Curated by ChEMBL


Assay Description
Inhibitory activity against Hsp90 in human breast cancer SKBr3 cell line


J Med Chem 49: 381-90 (2006)


Article DOI: 10.1021/jm0508078
BindingDB Entry DOI: 10.7270/Q2Q52P71
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HSP90 and hnRNPA2/B1

  (196/213 = 92%)
(Homo sapiens (Human))
BDBM50180306
PNG
(8-(6-BROMO-BENZO[1,3]DIOXOL-5-YLSULFANYL)-9-(3-ISO...)
Show SMILES CC(C)NCCCn1c(Sc2cc3OCOc3cc2Br)nc2c(N)ncnc12
Show InChI InChI=1S/C18H21BrN6O2S/c1-10(2)21-4-3-5-25-17-15(16(20)22-8-23-17)24-18(25)28-14-7-13-12(6-11(14)19)26-9-27-13/h6-8,10,21H,3-5,9H2,1-2H3,(H2,20,22,23)
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n/an/an/an/a 5.20E+3n/an/an/an/a



Memorial Sloan-Kettering Cancer Center

Curated by ChEMBL


Assay Description
Binding affinity to Hsp90 in lung tissue


J Med Chem 49: 381-90 (2006)


Article DOI: 10.1021/jm0508078
BindingDB Entry DOI: 10.7270/Q2Q52P71
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HSP90 and hnRNPA2/B1

  (196/213 = 92%)
(Homo sapiens (Human))
BDBM50180306
PNG
(8-(6-BROMO-BENZO[1,3]DIOXOL-5-YLSULFANYL)-9-(3-ISO...)
Show SMILES CC(C)NCCCn1c(Sc2cc3OCOc3cc2Br)nc2c(N)ncnc12
Show InChI InChI=1S/C18H21BrN6O2S/c1-10(2)21-4-3-5-25-17-15(16(20)22-8-23-17)24-18(25)28-14-7-13-12(6-11(14)19)26-9-27-13/h6-8,10,21H,3-5,9H2,1-2H3,(H2,20,22,23)
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n/an/an/an/a 1.33E+4n/an/an/an/a



Memorial Sloan-Kettering Cancer Center

Curated by ChEMBL


Assay Description
Binding affinity to Hsp90 in heart tissue


J Med Chem 49: 381-90 (2006)


Article DOI: 10.1021/jm0508078
BindingDB Entry DOI: 10.7270/Q2Q52P71
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HSP90 and hnRNPA2/B1

  (196/213 = 92%)
(Homo sapiens (Human))
BDBM50180306
PNG
(8-(6-BROMO-BENZO[1,3]DIOXOL-5-YLSULFANYL)-9-(3-ISO...)
Show SMILES CC(C)NCCCn1c(Sc2cc3OCOc3cc2Br)nc2c(N)ncnc12
Show InChI InChI=1S/C18H21BrN6O2S/c1-10(2)21-4-3-5-25-17-15(16(20)22-8-23-17)24-18(25)28-14-7-13-12(6-11(14)19)26-9-27-13/h6-8,10,21H,3-5,9H2,1-2H3,(H2,20,22,23)
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n/an/an/an/a 55.4n/an/an/an/a



Memorial Sloan-Kettering Cancer Center

Curated by ChEMBL


Assay Description
Inhibitory activity against Hsp90 in human breast cancer MDA-MB-468 cell line


J Med Chem 49: 381-90 (2006)


Article DOI: 10.1021/jm0508078
BindingDB Entry DOI: 10.7270/Q2Q52P71
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)

Search BindingMOAD for More Affinity Data:

* indicates data uncertainty>20%
* 0.9 Tanimoto similarity
Identities from BLAST output