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Compile Data Set for Download or QSAR

Found 36 hits with Last Name = 'snodgrass-belt' and Initial = 'p'   
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
BindingDB Entry DOI: 10.7270/Q2V125Z3
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
BindingDB Entry DOI: 10.7270/Q2V125Z3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Glucose regulated protein 94kDa (Grp94)


(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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61n/an/an/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Binding affinity at Grp94 incubated for 16 hrs by fluorescence polarization competition assay


J Med Chem 55: 7786-95 (2012)


Article DOI: 10.1021/jm300810x
BindingDB Entry DOI: 10.7270/Q2V125Z3
More data for this
Ligand-Target Pair
Heat shock protein 75 kDa, mitochondrial


(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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255n/an/an/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Binding affinity at TRAP1 incubated for 16 hrs by fluorescence polarization competition assay


J Med Chem 55: 7786-95 (2012)


Article DOI: 10.1021/jm300810x
BindingDB Entry DOI: 10.7270/Q2V125Z3
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50401335
PNG
(CHEMBL2205798)
Show SMILES COc1c(C)cnc(Cn2cc(C#CCO)c3c(Cl)nc(N)nc23)c1C
Show InChI InChI=1S/C18H18ClN5O2/c1-10-7-21-13(11(2)15(10)26-3)9-24-8-12(5-4-6-25)14-16(19)22-18(20)23-17(14)24/h7-8,25H,6,9H2,1-3H3,(H2,20,22,23)
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n/an/a 0.700n/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Inhibition of Hsp90alpha


J Med Chem 55: 7786-95 (2012)


Article DOI: 10.1021/jm300810x
BindingDB Entry DOI: 10.7270/Q2V125Z3
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50401336
PNG
(CHEMBL2205245)
Show SMILES COc1c(C)cnc(Cn2cc(C#C)c3c(Cl)nc(N)nc23)c1C
Show InChI InChI=1S/C17H16ClN5O/c1-5-11-7-23(16-13(11)15(18)21-17(19)22-16)8-12-10(3)14(24-4)9(2)6-20-12/h1,6-7H,8H2,2-4H3,(H2,19,21,22)
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n/an/a 1n/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Inhibition of Hsp90alpha


J Med Chem 55: 7786-95 (2012)


Article DOI: 10.1021/jm300810x
BindingDB Entry DOI: 10.7270/Q2V125Z3
More data for this
Ligand-Target Pair
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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n/an/a 1.10n/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Inhibition of Hsp90alpha


J Med Chem 55: 7786-95 (2012)


Article DOI: 10.1021/jm300810x
BindingDB Entry DOI: 10.7270/Q2V125Z3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50401334
PNG
(CHEMBL2205799)
Show SMILES COc1c(C)cnc(Cn2cc(C#CCCO)c3c(Cl)nc(N)nc23)c1C
Show InChI InChI=1S/C19H20ClN5O2/c1-11-8-22-14(12(2)16(11)27-3)10-25-9-13(6-4-5-7-26)15-17(20)23-19(21)24-18(15)25/h8-9,26H,5,7,10H2,1-3H3,(H2,21,23,24)
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n/an/a 2n/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Inhibition of Hsp90alpha


J Med Chem 55: 7786-95 (2012)


Article DOI: 10.1021/jm300810x
BindingDB Entry DOI: 10.7270/Q2V125Z3
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50378702
PNG
(CHEMBL560895 | SNX-2112)
Show InChI InChI=1S/C23H27F3N4O3/c1-22(2)10-17-19(18(32)11-22)20(23(24,25)26)29-30(17)13-5-8-15(21(27)33)16(9-13)28-12-3-6-14(31)7-4-12/h5,8-9,12,14,28,31H,3-4,6-7,10-11H2,1-2H3,(H2,27,33)/t12-,14-
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n/an/a 3n/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Inhibition of Hsp90alpha


J Med Chem 55: 7786-95 (2012)


Article DOI: 10.1021/jm300810x
BindingDB Entry DOI: 10.7270/Q2V125Z3
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50401332
PNG
(CHEMBL2205800)
Show SMILES COc1c(C)cnc(Cn2cc(CCCO)c3c(Cl)nc(N)nc23)c1C
Show InChI InChI=1S/C18H22ClN5O2/c1-10-7-21-13(11(2)15(10)26-3)9-24-8-12(5-4-6-25)14-16(19)22-18(20)23-17(14)24/h7-8,25H,4-6,9H2,1-3H3,(H2,20,22,23)
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n/an/a 3.90n/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Inhibition of Hsp90alpha


J Med Chem 55: 7786-95 (2012)


Article DOI: 10.1021/jm300810x
BindingDB Entry DOI: 10.7270/Q2V125Z3
More data for this
Ligand-Target Pair
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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n/an/a 5.10n/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Inhibition of Hsp90alpha


J Med Chem 55: 7786-95 (2012)


Article DOI: 10.1021/jm300810x
BindingDB Entry DOI: 10.7270/Q2V125Z3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50401337
PNG
(CHEMBL2205244)
Show SMILES COc1c(C)cnc(Cn2cc(-c3ccccc3)c3c(Cl)nc(N)nc23)c1C
Show InChI InChI=1S/C21H20ClN5O/c1-12-9-24-16(13(2)18(12)28-3)11-27-10-15(14-7-5-4-6-8-14)17-19(22)25-21(23)26-20(17)27/h4-10H,11H2,1-3H3,(H2,23,25,26)
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n/an/a 6n/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Inhibition of Hsp90alpha


J Med Chem 55: 7786-95 (2012)


Article DOI: 10.1021/jm300810x
BindingDB Entry DOI: 10.7270/Q2V125Z3
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50359617
PNG
(CHEMBL1928243)
Show SMILES CC(C)(C)CC(N1CCC(CC1)C(F)(F)F)c1ccc(CC(O)=O)cc1-c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C27H31F6NO2/c1-25(2,3)16-23(34-12-10-20(11-13-34)27(31,32)33)21-9-4-17(15-24(35)36)14-22(21)18-5-7-19(8-6-18)26(28,29)30/h4-9,14,20,23H,10-13,15-16H2,1-3H3,(H,35,36)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A2


Bioorg Med Chem Lett 21: 7277-80 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.047
BindingDB Entry DOI: 10.7270/Q2P55NZV
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50359617
PNG
(CHEMBL1928243)
Show SMILES CC(C)(C)CC(N1CCC(CC1)C(F)(F)F)c1ccc(CC(O)=O)cc1-c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C27H31F6NO2/c1-25(2,3)16-23(34-12-10-20(11-13-34)27(31,32)33)21-9-4-17(15-24(35)36)14-22(21)18-5-7-19(8-6-18)26(28,29)30/h4-9,14,20,23H,10-13,15-16H2,1-3H3,(H,35,36)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Inhibition of human CYP2D6


Bioorg Med Chem Lett 21: 7277-80 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.047
BindingDB Entry DOI: 10.7270/Q2P55NZV
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50359617
PNG
(CHEMBL1928243)
Show SMILES CC(C)(C)CC(N1CCC(CC1)C(F)(F)F)c1ccc(CC(O)=O)cc1-c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C27H31F6NO2/c1-25(2,3)16-23(34-12-10-20(11-13-34)27(31,32)33)21-9-4-17(15-24(35)36)14-22(21)18-5-7-19(8-6-18)26(28,29)30/h4-9,14,20,23H,10-13,15-16H2,1-3H3,(H,35,36)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C19


Bioorg Med Chem Lett 21: 7277-80 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.047
BindingDB Entry DOI: 10.7270/Q2P55NZV
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50359617
PNG
(CHEMBL1928243)
Show SMILES CC(C)(C)CC(N1CCC(CC1)C(F)(F)F)c1ccc(CC(O)=O)cc1-c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C27H31F6NO2/c1-25(2,3)16-23(34-12-10-20(11-13-34)27(31,32)33)21-9-4-17(15-24(35)36)14-22(21)18-5-7-19(8-6-18)26(28,29)30/h4-9,14,20,23H,10-13,15-16H2,1-3H3,(H,35,36)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Inhibition of human CYP3A4


Bioorg Med Chem Lett 21: 7277-80 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.047
BindingDB Entry DOI: 10.7270/Q2P55NZV
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50359617
PNG
(CHEMBL1928243)
Show SMILES CC(C)(C)CC(N1CCC(CC1)C(F)(F)F)c1ccc(CC(O)=O)cc1-c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C27H31F6NO2/c1-25(2,3)16-23(34-12-10-20(11-13-34)27(31,32)33)21-9-4-17(15-24(35)36)14-22(21)18-5-7-19(8-6-18)26(28,29)30/h4-9,14,20,23H,10-13,15-16H2,1-3H3,(H,35,36)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C9


Bioorg Med Chem Lett 21: 7277-80 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.047
BindingDB Entry DOI: 10.7270/Q2P55NZV
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM50391758
PNG
(CHEMBL2146750)
Show SMILES C[C@@H](C(O)=O)c1ccc([C@H](N2CCC(C)CC2)c2ccc(F)cc2)c(c1)-c1ccc(cc1)C(F)(F)F |r|
Show InChI InChI=1S/C29H29F4NO2/c1-18-13-15-34(16-14-18)27(21-5-10-24(30)11-6-21)25-12-7-22(19(2)28(35)36)17-26(25)20-3-8-23(9-4-20)29(31,32)33/h3-12,17-19,27H,13-16H2,1-2H3,(H,35,36)/t19-,27-/m1/s1
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n/an/a 2.70E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of COX2


ACS Med Chem Lett 2: 786-791 (2011)


Article DOI: 10.1021/ml200175q
BindingDB Entry DOI: 10.7270/Q2R78G9Q
More data for this
Ligand-Target Pair
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM50391758
PNG
(CHEMBL2146750)
Show SMILES C[C@@H](C(O)=O)c1ccc([C@H](N2CCC(C)CC2)c2ccc(F)cc2)c(c1)-c1ccc(cc1)C(F)(F)F |r|
Show InChI InChI=1S/C29H29F4NO2/c1-18-13-15-34(16-14-18)27(21-5-10-24(30)11-6-21)25-12-7-22(19(2)28(35)36)17-26(25)20-3-8-23(9-4-20)29(31,32)33/h3-12,17-19,27H,13-16H2,1-2H3,(H,35,36)/t19-,27-/m1/s1
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n/an/a 3.50E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of COX1


ACS Med Chem Lett 2: 786-791 (2011)


Article DOI: 10.1021/ml200175q
BindingDB Entry DOI: 10.7270/Q2R78G9Q
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50391758
PNG
(CHEMBL2146750)
Show SMILES C[C@@H](C(O)=O)c1ccc([C@H](N2CCC(C)CC2)c2ccc(F)cc2)c(c1)-c1ccc(cc1)C(F)(F)F |r|
Show InChI InChI=1S/C29H29F4NO2/c1-18-13-15-34(16-14-18)27(21-5-10-24(30)11-6-21)25-12-7-22(19(2)28(35)36)17-26(25)20-3-8-23(9-4-20)29(31,32)33/h3-12,17-19,27H,13-16H2,1-2H3,(H,35,36)/t19-,27-/m1/s1
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n/an/a>3.50E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human CYP3A4


ACS Med Chem Lett 2: 786-791 (2011)


Article DOI: 10.1021/ml200175q
BindingDB Entry DOI: 10.7270/Q2R78G9Q
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50391758
PNG
(CHEMBL2146750)
Show SMILES C[C@@H](C(O)=O)c1ccc([C@H](N2CCC(C)CC2)c2ccc(F)cc2)c(c1)-c1ccc(cc1)C(F)(F)F |r|
Show InChI InChI=1S/C29H29F4NO2/c1-18-13-15-34(16-14-18)27(21-5-10-24(30)11-6-21)25-12-7-22(19(2)28(35)36)17-26(25)20-3-8-23(9-4-20)29(31,32)33/h3-12,17-19,27H,13-16H2,1-2H3,(H,35,36)/t19-,27-/m1/s1
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n/an/a>3.50E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C9


ACS Med Chem Lett 2: 786-791 (2011)


Article DOI: 10.1021/ml200175q
BindingDB Entry DOI: 10.7270/Q2R78G9Q
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50391758
PNG
(CHEMBL2146750)
Show SMILES C[C@@H](C(O)=O)c1ccc([C@H](N2CCC(C)CC2)c2ccc(F)cc2)c(c1)-c1ccc(cc1)C(F)(F)F |r|
Show InChI InChI=1S/C29H29F4NO2/c1-18-13-15-34(16-14-18)27(21-5-10-24(30)11-6-21)25-12-7-22(19(2)28(35)36)17-26(25)20-3-8-23(9-4-20)29(31,32)33/h3-12,17-19,27H,13-16H2,1-2H3,(H,35,36)/t19-,27-/m1/s1
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n/an/a>3.50E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C19


ACS Med Chem Lett 2: 786-791 (2011)


Article DOI: 10.1021/ml200175q
BindingDB Entry DOI: 10.7270/Q2R78G9Q
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50391758
PNG
(CHEMBL2146750)
Show SMILES C[C@@H](C(O)=O)c1ccc([C@H](N2CCC(C)CC2)c2ccc(F)cc2)c(c1)-c1ccc(cc1)C(F)(F)F |r|
Show InChI InChI=1S/C29H29F4NO2/c1-18-13-15-34(16-14-18)27(21-5-10-24(30)11-6-21)25-12-7-22(19(2)28(35)36)17-26(25)20-3-8-23(9-4-20)29(31,32)33/h3-12,17-19,27H,13-16H2,1-2H3,(H,35,36)/t19-,27-/m1/s1
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n/an/a>3.50E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human CYP2D6


ACS Med Chem Lett 2: 786-791 (2011)


Article DOI: 10.1021/ml200175q
BindingDB Entry DOI: 10.7270/Q2R78G9Q
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50391758
PNG
(CHEMBL2146750)
Show SMILES C[C@@H](C(O)=O)c1ccc([C@H](N2CCC(C)CC2)c2ccc(F)cc2)c(c1)-c1ccc(cc1)C(F)(F)F |r|
Show InChI InChI=1S/C29H29F4NO2/c1-18-13-15-34(16-14-18)27(21-5-10-24(30)11-6-21)25-12-7-22(19(2)28(35)36)17-26(25)20-3-8-23(9-4-20)29(31,32)33/h3-12,17-19,27H,13-16H2,1-2H3,(H,35,36)/t19-,27-/m1/s1
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n/an/a>3.50E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A2


ACS Med Chem Lett 2: 786-791 (2011)


Article DOI: 10.1021/ml200175q
BindingDB Entry DOI: 10.7270/Q2R78G9Q
More data for this
Ligand-Target Pair
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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n/an/an/an/a 14n/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Inhibition of HSP90alpha in human MCF7 cells assessed as degradation of Her-2


J Med Chem 55: 7786-95 (2012)


Article DOI: 10.1021/jm300810x
BindingDB Entry DOI: 10.7270/Q2V125Z3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50401332
PNG
(CHEMBL2205800)
Show SMILES COc1c(C)cnc(Cn2cc(CCCO)c3c(Cl)nc(N)nc23)c1C
Show InChI InChI=1S/C18H22ClN5O2/c1-10-7-21-13(11(2)15(10)26-3)9-24-8-12(5-4-6-25)14-16(19)22-18(20)23-17(14)24/h7-8,25H,4-6,9H2,1-3H3,(H2,20,22,23)
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n/an/an/an/a 32n/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Inhibition of HSP90alpha in human MCF7 cells assessed as degradation of Her-2


J Med Chem 55: 7786-95 (2012)


Article DOI: 10.1021/jm300810x
BindingDB Entry DOI: 10.7270/Q2V125Z3
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50391759
PNG
(CHEMBL2146751)
Show SMILES C[C@H](C(O)=O)c1ccc([C@@H](N2CCC(C)CC2)c2ccc(F)cc2)c(c1)-c1ccc(cc1)C(F)(F)F |r|
Show InChI InChI=1S/C29H29F4NO2/c1-18-13-15-34(16-14-18)27(21-5-10-24(30)11-6-21)25-12-7-22(19(2)28(35)36)17-26(25)20-3-8-23(9-4-20)29(31,32)33/h3-12,17-19,27H,13-16H2,1-2H3,(H,35,36)/t19-,27-/m0/s1
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n/an/an/an/a 4.60E+3n/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human ERG by patch clamp assay


ACS Med Chem Lett 2: 786-791 (2011)


Article DOI: 10.1021/ml200175q
BindingDB Entry DOI: 10.7270/Q2R78G9Q
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50391758
PNG
(CHEMBL2146750)
Show SMILES C[C@@H](C(O)=O)c1ccc([C@H](N2CCC(C)CC2)c2ccc(F)cc2)c(c1)-c1ccc(cc1)C(F)(F)F |r|
Show InChI InChI=1S/C29H29F4NO2/c1-18-13-15-34(16-14-18)27(21-5-10-24(30)11-6-21)25-12-7-22(19(2)28(35)36)17-26(25)20-3-8-23(9-4-20)29(31,32)33/h3-12,17-19,27H,13-16H2,1-2H3,(H,35,36)/t19-,27-/m1/s1
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n/an/an/an/a 1.50E+4n/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human ERG by patch clamp assay


ACS Med Chem Lett 2: 786-791 (2011)


Article DOI: 10.1021/ml200175q
BindingDB Entry DOI: 10.7270/Q2R78G9Q
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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n/an/an/an/a 7n/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Inhibition of HSP90alpha in human MCF7 cells assessed as degradation of Her-2


J Med Chem 55: 7786-95 (2012)


Article DOI: 10.1021/jm300810x
BindingDB Entry DOI: 10.7270/Q2V125Z3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50378702
PNG
(CHEMBL560895 | SNX-2112)
Show InChI InChI=1S/C23H27F3N4O3/c1-22(2)10-17-19(18(32)11-22)20(23(24,25)26)29-30(17)13-5-8-15(21(27)33)16(9-13)28-12-3-6-14(31)7-4-12/h5,8-9,12,14,28,31H,3-4,6-7,10-11H2,1-2H3,(H2,27,33)/t12-,14-
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n/an/an/an/a 19n/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Inhibition of HSP90alpha in human MCF7 cells assessed as degradation of Her-2


J Med Chem 55: 7786-95 (2012)


Article DOI: 10.1021/jm300810x
BindingDB Entry DOI: 10.7270/Q2V125Z3
More data for this
Ligand-Target Pair
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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n/an/an/an/a 38n/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Inhibition of HSP90alpha in human MCF7 cells assessed as degradation of Her-2


J Med Chem 55: 7786-95 (2012)


Article DOI: 10.1021/jm300810x
BindingDB Entry DOI: 10.7270/Q2V125Z3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50401338
PNG
(CHEMBL2205243)
Show SMILES COc1c(C)cnc(Cn2ccc3c(Cl)nc(N)nc23)c1C
Show InChI InChI=1S/C15H16ClN5O/c1-8-6-18-11(9(2)12(8)22-3)7-21-5-4-10-13(16)19-15(17)20-14(10)21/h4-6H,7H2,1-3H3,(H2,17,19,20)
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n/an/an/an/a 98n/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Inhibition of HSP90alpha in human MCF7 cells assessed as degradation of Her-2


J Med Chem 55: 7786-95 (2012)


Article DOI: 10.1021/jm300810x
BindingDB Entry DOI: 10.7270/Q2V125Z3
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50401337
PNG
(CHEMBL2205244)
Show SMILES COc1c(C)cnc(Cn2cc(-c3ccccc3)c3c(Cl)nc(N)nc23)c1C
Show InChI InChI=1S/C21H20ClN5O/c1-12-9-24-16(13(2)18(12)28-3)11-27-10-15(14-7-5-4-6-8-14)17-19(22)25-21(23)26-20(17)27/h4-10H,11H2,1-3H3,(H2,23,25,26)
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n/an/an/an/a 250n/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Inhibition of HSP90alpha in human MCF7 cells assessed as degradation of Her-2


J Med Chem 55: 7786-95 (2012)


Article DOI: 10.1021/jm300810x
BindingDB Entry DOI: 10.7270/Q2V125Z3
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50401334
PNG
(CHEMBL2205799)
Show SMILES COc1c(C)cnc(Cn2cc(C#CCCO)c3c(Cl)nc(N)nc23)c1C
Show InChI InChI=1S/C19H20ClN5O2/c1-11-8-22-14(12(2)16(11)27-3)10-25-9-13(6-4-5-7-26)15-17(20)23-19(21)24-18(15)25/h8-9,26H,5,7,10H2,1-3H3,(H2,21,23,24)
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n/an/an/an/a 9n/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Inhibition of HSP90alpha in human MCF7 cells assessed as degradation of Her-2


J Med Chem 55: 7786-95 (2012)


Article DOI: 10.1021/jm300810x
BindingDB Entry DOI: 10.7270/Q2V125Z3
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50401335
PNG
(CHEMBL2205798)
Show SMILES COc1c(C)cnc(Cn2cc(C#CCO)c3c(Cl)nc(N)nc23)c1C
Show InChI InChI=1S/C18H18ClN5O2/c1-10-7-21-13(11(2)15(10)26-3)9-24-8-12(5-4-6-25)14-16(19)22-18(20)23-17(14)24/h7-8,25H,6,9H2,1-3H3,(H2,20,22,23)
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n/an/an/an/a 15n/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Inhibition of HSP90alpha in human MCF7 cells assessed as degradation of Her-2


J Med Chem 55: 7786-95 (2012)


Article DOI: 10.1021/jm300810x
BindingDB Entry DOI: 10.7270/Q2V125Z3
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50401336
PNG
(CHEMBL2205245)
Show SMILES COc1c(C)cnc(Cn2cc(C#C)c3c(Cl)nc(N)nc23)c1C
Show InChI InChI=1S/C17H16ClN5O/c1-5-11-7-23(16-13(11)15(18)21-17(19)22-16)8-12-10(3)14(24-4)9(2)6-20-12/h1,6-7H,8H2,2-4H3,(H2,19,21,22)
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n/an/an/an/a 26n/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Inhibition of HSP90alpha in human MCF7 cells assessed as degradation of Her-2


J Med Chem 55: 7786-95 (2012)


Article DOI: 10.1021/jm300810x
BindingDB Entry DOI: 10.7270/Q2V125Z3
More data for this
Ligand-Target Pair