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Compile Data Set for Download or QSAR

Found 170 hits with Last Name = 'rosen' and Initial = 'n'   
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
DNA-dependent protein kinase catalytic subunit


(Homo sapiens (Human))
BDBM50098121
PNG
(6-Methoxymethyl-3a,5b-dimethyl-3,8,11-trioxo-2,3,3...)
Show SMILES COC[C@H]1OC(=O)c2coc3c2[C@@]1(C)C1=C(C2CCC(=O)[C@@]2(C)C[C@H]1C(=O)OC)C3=O |t:16|
Show InChI InChI=1S/C23H24O8/c1-22-7-10(20(26)29-4)16-15(12(22)5-6-13(22)24)18(25)19-17-11(8-30-19)21(27)31-14(9-28-3)23(16,17)2/h8,10,12,14H,5-7,9H2,1-4H3/t10-,12?,14-,22+,23-/m1/s1
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n/an/a 20n/an/an/an/an/an/a



Department of Molecular Oncogenesis

Curated by ChEMBL


Assay Description
Inhibition of DNA dependent protein kinase activity without hsp90 alpha protein


Bioorg Med Chem Lett 11: 909-13 (2001)


BindingDB Entry DOI: 10.7270/Q2NV9HJX
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha/90-beta


(Homo sapiens (Human))
BDBM50008059
PNG
(CHEBI:5292 | GELDANAMYCIN)
Show SMILES CO[C@H]1C[C@H](C)CC2=C(OC)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:7,21,t:13,19,32|
Show InChI InChI=1S/C29H40N2O9/c1-15-11-19-25(34)20(14-21(32)27(19)39-7)31-28(35)16(2)9-8-10-22(37-5)26(40-29(30)36)18(4)13-17(3)24(33)23(12-15)38-6/h8-10,13-15,17,22-24,26,33H,11-12H2,1-7H3,(H2,30,36)(H,31,35)/b10-8-,16-9+,18-13+/t15-,17+,22+,23+,24-,26+/m1/s1
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n/an/a 200n/an/an/an/an/an/a



Sloan-Kettering Institute for Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of steady-state expression of Raf-1 in MCF-7 breast cancer cells


Bioorg Med Chem Lett 9: 1233-8 (1999)


BindingDB Entry DOI: 10.7270/Q29G5Q0T
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Heat shock protein HSP 90-alpha/90-beta


(Homo sapiens (Human))
BDBM50165272
PNG
(8-(6-Bromo-benzo[1,3]dioxol-5-ylsulfanyl)-9-pent-4...)
Show SMILES Nc1ncnc2n(CCCC#C)c(Sc3cc4OCOc4cc3Br)nc12
Show InChI InChI=1S/C17H14BrN5O2S/c1-2-3-4-5-23-16-14(15(19)20-8-21-16)22-17(23)26-13-7-12-11(6-10(13)18)24-9-25-12/h1,6-8H,3-5,9H2,(H2,19,20,21)
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n/an/a 300n/an/an/an/an/an/a



Memorial Sloan-Kettering Cancer Center

Curated by ChEMBL


Assay Description
Inhibition of Hsp90 protein as degradation of HER2 kinase in SKBr3 cells


J Med Chem 48: 2892-905 (2005)


Article DOI: 10.1021/jm049012b
BindingDB Entry DOI: 10.7270/Q2N29WF6
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha/90-beta


(Homo sapiens (Human))
BDBM20745
PNG
(8-Sulfanyladenine | 8-[(2-iodo-5-methoxyphenyl)sul...)
Show SMILES COc1ccc(I)c(Sc2nc3c(N)ncnc3n2CCCC#C)c1
Show InChI InChI=1S/C17H16IN5OS/c1-3-4-5-8-23-16-14(15(19)20-10-21-16)22-17(23)25-13-9-11(24-2)6-7-12(13)18/h1,6-7,9-10H,4-5,8H2,2H3,(H2,19,20,21)
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n/an/a 810n/an/an/an/an/an/a



Memorial Sloan-Kettering Cancer Center

Curated by ChEMBL


Assay Description
Inhibition of Hsp90 protein as degradation of HER2 kinase in SKBr3 cells


J Med Chem 48: 2892-905 (2005)


Article DOI: 10.1021/jm049012b
BindingDB Entry DOI: 10.7270/Q2N29WF6
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha/90-beta


(Homo sapiens (Human))
BDBM50165281
PNG
(8-(2-Chloro-3,4,5-trimethoxy-phenylsulfanyl)-2-flu...)
Show SMILES COc1cc(Sc2nc3c(N)nc(F)nc3n2CCCC#C)c(Cl)c(OC)c1OC
Show InChI InChI=1S/C19H19ClFN5O3S/c1-5-6-7-8-26-17-13(16(22)24-18(21)25-17)23-19(26)30-11-9-10(27-2)14(28-3)15(29-4)12(11)20/h1,9H,6-8H2,2-4H3,(H2,22,24,25)
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n/an/a 1.30E+3n/an/an/an/an/an/a



Memorial Sloan-Kettering Cancer Center

Curated by ChEMBL


Assay Description
Inhibition of Hsp90 protein as degradation of HER2 kinase in SKBr3 cells


J Med Chem 48: 2892-905 (2005)


Article DOI: 10.1021/jm049012b
BindingDB Entry DOI: 10.7270/Q2N29WF6
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha/90-beta


(Homo sapiens (Human))
BDBM50165274
PNG
(8-(2-Bromo-5-methoxy-phenylsulfanyl)-9-pent-4-ynyl...)
Show SMILES COc1ccc(Br)c(Sc2nc3c(N)ncnc3n2CCCC#C)c1
Show InChI InChI=1S/C17H16BrN5OS/c1-3-4-5-8-23-16-14(15(19)20-10-21-16)22-17(23)25-13-9-11(24-2)6-7-12(13)18/h1,6-7,9-10H,4-5,8H2,2H3,(H2,19,20,21)
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n/an/a 1.45E+3n/an/an/an/an/an/a



Memorial Sloan-Kettering Cancer Center

Curated by ChEMBL


Assay Description
Inhibition of Hsp90 protein as degradation of HER2 kinase in SKBr3 cells


J Med Chem 48: 2892-905 (2005)


Article DOI: 10.1021/jm049012b
BindingDB Entry DOI: 10.7270/Q2N29WF6
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha/90-beta


(Homo sapiens (Human))
BDBM50217542
PNG
(CHEMBL1627820)
Show SMILES [H][C@@]12C[C@@H](CC#CCNC3=C4C[C@H](C)C[C@@H](OC)[C@@H](O)[C@H](C)\C=C(C)\[C@@H](OC(N)=O)[C@H](OC)\C=C/C=C(C)/C(=O)NC(=CC3=O)C4=O)[C@H](O)[C@@]1(C)CC[C@]1([H])c3ccc(O)cc3CC[C@@]21[H] |c:9,22,33,35,t:41|
Show InChI InChI=1S/C50H65N3O10/c1-27-21-37-43(52-20-9-8-12-32-25-38-36-16-14-31-24-33(54)15-17-34(31)35(36)18-19-50(38,5)47(32)58)40(55)26-39(45(37)57)53-48(59)28(2)11-10-13-41(61-6)46(63-49(51)60)30(4)23-29(3)44(56)42(22-27)62-7/h10-11,13,15,17,23-24,26-27,29,32,35-36,38,41-42,44,46-47,52,54,56,58H,12,14,16,18-22,25H2,1-7H3,(H2,51,60)(H,53,59)/b13-10-,28-11+,30-23+/t27-,29+,32+,35+,36+,38-,41+,42+,44-,46+,47-,50-/m0/s1
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n/an/a 1.50E+3n/an/an/an/an/an/a



Sloan-Kettering Institute for Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of steady-state expression of Raf-1 in MCF-7 breast cancer cells


Bioorg Med Chem Lett 9: 1233-8 (1999)


BindingDB Entry DOI: 10.7270/Q29G5Q0T
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha/90-beta


(Homo sapiens (Human))
BDBM50217541
PNG
(CHEMBL1628157)
Show SMILES [H][C@@]12C[C@@H](C\C=C\CNC3=C4C[C@H](C)C[C@@H](OC)[C@@H](O)[C@H](C)\C=C(C)\[C@@H](OC(N)=O)[C@H](OC)\C=C/C=C(C)/C(=O)NC(=CC3=O)C4=O)[C@H](O)[C@@]1(C)CC[C@]1([H])c3ccc(O)cc3CC[C@@]21[H] |c:9,22,33,35,t:41|
Show InChI InChI=1S/C50H67N3O10/c1-27-21-37-43(52-20-9-8-12-32-25-38-36-16-14-31-24-33(54)15-17-34(31)35(36)18-19-50(38,5)47(32)58)40(55)26-39(45(37)57)53-48(59)28(2)11-10-13-41(61-6)46(63-49(51)60)30(4)23-29(3)44(56)42(22-27)62-7/h8-11,13,15,17,23-24,26-27,29,32,35-36,38,41-42,44,46-47,52,54,56,58H,12,14,16,18-22,25H2,1-7H3,(H2,51,60)(H,53,59)/b9-8+,13-10-,28-11+,30-23+/t27-,29+,32+,35+,36+,38-,41+,42+,44-,46+,47-,50-/m0/s1
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n/an/a 1.50E+3n/an/an/an/an/an/a



Sloan-Kettering Institute for Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of steady-state expression of Raf-1 in MCF-7 breast cancer cells


Bioorg Med Chem Lett 9: 1233-8 (1999)


BindingDB Entry DOI: 10.7270/Q29G5Q0T
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha/90-beta


(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 1.50E+3n/an/an/an/an/an/a



Memorial Sloan-Kettering Cancer Center

Curated by ChEMBL


Assay Description
Inhibition of Hsp90 protein as degradation of HER2 kinase in SKBr3 cells


J Med Chem 48: 2892-905 (2005)


Article DOI: 10.1021/jm049012b
BindingDB Entry DOI: 10.7270/Q2N29WF6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
DNA-dependent protein kinase catalytic subunit


(Homo sapiens (Human))
BDBM50098124
PNG
(CHEMBL173055 | Carbamic acid 13-hydroxy-8,14-dimet...)
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=CCCCCCCCOc1ccc2c(oc(cc2=O)N2CCOCC2)c1C |w:16.16,39.41,t:28|
Show InChI InChI=1S/C50H68N4O12/c1-30-25-36-44(52-19-12-10-8-9-11-13-22-64-40-18-17-35-38(55)29-43(65-48(35)34(40)5)54-20-23-63-24-21-54)39(56)28-37(46(36)58)53-49(59)31(2)15-14-16-41(61-6)47(66-50(51)60)33(4)27-32(3)45(57)42(26-30)62-7/h14-19,27-30,32,41-42,45,47,56-58H,8-13,20-26H2,1-7H3,(H2,51,60)(H,53,59)/b16-14?,31-15?,33-27+,52-19?/t30-,32+,41+,42+,45-,47+/m1/s1
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n/an/a 1.75E+3n/an/an/an/an/an/a



Department of Molecular Oncogenesis

Curated by ChEMBL


Assay Description
Inhibition of DNA dependent protein kinase activity without hsp90 alpha protein


Bioorg Med Chem Lett 11: 909-13 (2001)


BindingDB Entry DOI: 10.7270/Q2NV9HJX
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha/90-beta


(Homo sapiens (Human))
BDBM50165264
PNG
(8-(2-Chloro-3,4,5-trimethoxy-phenylsulfanyl)-2-flu...)
Show SMILES COc1cc(Sc2nc3c(N)nc(F)nc3n2CCOC(C)C)c(Cl)c(OC)c1OC
Show InChI InChI=1S/C19H23ClFN5O4S/c1-9(2)30-7-6-26-17-13(16(22)24-18(21)25-17)23-19(26)31-11-8-10(27-3)14(28-4)15(29-5)12(11)20/h8-9H,6-7H2,1-5H3,(H2,22,24,25)
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n/an/a 2.20E+3n/an/an/an/an/an/a



Memorial Sloan-Kettering Cancer Center

Curated by ChEMBL


Assay Description
Inhibition of Hsp90 protein as degradation of HER2 kinase in SKBr3 cells


J Med Chem 48: 2892-905 (2005)


Article DOI: 10.1021/jm049012b
BindingDB Entry DOI: 10.7270/Q2N29WF6
More data for this
Ligand-Target Pair
DNA-dependent protein kinase catalytic subunit


(Homo sapiens (Human))
BDBM50098117
PNG
(CHEMBL366754 | Carbamic acid 13-hydroxy-8,14-dimet...)
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#Cc1cccc2c1oc(cc2=O)N1CCOCC1 |w:39.41,16.16,t:28|
Show InChI InChI=1S/C44H52N4O11/c1-25-20-31-38(46-15-9-12-29-11-8-13-30-33(49)24-37(58-42(29)30)48-16-18-57-19-17-48)34(50)23-32(40(31)52)47-43(53)26(2)10-7-14-35(55-5)41(59-44(45)54)28(4)22-27(3)39(51)36(21-25)56-6/h7-8,10-11,13-15,22-25,27,35-36,39,41,50-52H,16-21H2,1-6H3,(H2,45,54)(H,47,53)/b14-7?,26-10?,28-22+,46-15?/t25-,27+,35+,36+,39-,41+/m1/s1
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n/an/a 3.00E+3n/an/an/an/an/an/a



Department of Molecular Oncogenesis

Curated by ChEMBL


Assay Description
Inhibition of DNA dependent protein kinase activity without hsp90 alpha protein


Bioorg Med Chem Lett 11: 909-13 (2001)


BindingDB Entry DOI: 10.7270/Q2NV9HJX
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha/90-beta


(Homo sapiens (Human))
BDBM50165279
PNG
(8-(2,5-Dimethoxy-phenylsulfanyl)-9-pent-4-ynyl-9H-...)
Show SMILES COc1ccc(OC)c(Sc2nc3c(N)ncnc3n2CCCC#C)c1
Show InChI InChI=1S/C18H19N5O2S/c1-4-5-6-9-23-17-15(16(19)20-11-21-17)22-18(23)26-14-10-12(24-2)7-8-13(14)25-3/h1,7-8,10-11H,5-6,9H2,2-3H3,(H2,19,20,21)
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n/an/a 3.20E+3n/an/an/an/an/an/a



Memorial Sloan-Kettering Cancer Center

Curated by ChEMBL


Assay Description
Inhibition of Hsp90 protein as degradation of HER2 kinase in SKBr3 cells


J Med Chem 48: 2892-905 (2005)


Article DOI: 10.1021/jm049012b
BindingDB Entry DOI: 10.7270/Q2N29WF6
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha/90-beta


(Homo sapiens (Human))
BDBM50165276
PNG
(8-(2-Chloro-5-methoxy-phenylsulfanyl)-9-pent-4-yny...)
Show SMILES COc1ccc(Cl)c(Sc2nc3c(N)ncnc3n2CCCC#C)c1
Show InChI InChI=1S/C17H16ClN5OS/c1-3-4-5-8-23-16-14(15(19)20-10-21-16)22-17(23)25-13-9-11(24-2)6-7-12(13)18/h1,6-7,9-10H,4-5,8H2,2H3,(H2,19,20,21)
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n/an/a 3.50E+3n/an/an/an/an/an/a



Memorial Sloan-Kettering Cancer Center

Curated by ChEMBL


Assay Description
Inhibition of Hsp90 protein as degradation of HER2 kinase in SKBr3 cells


J Med Chem 48: 2892-905 (2005)


Article DOI: 10.1021/jm049012b
BindingDB Entry DOI: 10.7270/Q2N29WF6
More data for this
Ligand-Target Pair
DNA-dependent protein kinase catalytic subunit


(Homo sapiens (Human))
BDBM50098120
PNG
(CHEMBL263287 | Carbamic acid 13-hydroxy-8,14-dimet...)
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=CCCCCCCOc1ccc2c(oc(cc2=O)N2CCOCC2)c1C |w:16.16,39.41,t:28|
Show InChI InChI=1S/C49H66N4O12/c1-29-24-35-43(51-18-11-9-8-10-12-21-63-39-17-16-34-37(54)28-42(64-47(34)33(39)5)53-19-22-62-23-20-53)38(55)27-36(45(35)57)52-48(58)30(2)14-13-15-40(60-6)46(65-49(50)59)32(4)26-31(3)44(56)41(25-29)61-7/h13-18,26-29,31,40-41,44,46,55-57H,8-12,19-25H2,1-7H3,(H2,50,59)(H,52,58)/b15-13?,30-14?,32-26+,51-18?/t29-,31+,40+,41+,44-,46+/m1/s1
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n/an/a 3.70E+3n/an/an/an/an/an/a



Department of Molecular Oncogenesis

Curated by ChEMBL


Assay Description
Inhibition of DNA dependent protein kinase activity without hsp90 alpha protein


Bioorg Med Chem Lett 11: 909-13 (2001)


BindingDB Entry DOI: 10.7270/Q2NV9HJX
More data for this
Ligand-Target Pair
DNA-dependent protein kinase catalytic subunit


(Homo sapiens (Human))
BDBM50098118
PNG
((2S,4R)-4-Mercapto-2-(2,4,5-trifluoro-benzyloxymet...)
Show SMILES O=c1cc(oc2ccccc12)N1CCOCC1
Show InChI InChI=1S/C13H13NO3/c15-11-9-13(14-5-7-16-8-6-14)17-12-4-2-1-3-10(11)12/h1-4,9H,5-8H2
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n/an/a 4.30E+3n/an/an/an/an/an/a



Department of Molecular Oncogenesis

Curated by ChEMBL


Assay Description
Inhibition of DNA dependent protein kinase activity without hsp90 alpha protein


Bioorg Med Chem Lett 11: 909-13 (2001)


BindingDB Entry DOI: 10.7270/Q2NV9HJX
More data for this
Ligand-Target Pair
DNA-dependent protein kinase catalytic subunit


(Homo sapiens (Human))
BDBM50098115
PNG
(CHEMBL262054 | Carbamic acid 13-hydroxy-8,14-dimet...)
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=CCCCCOc1ccc2c(c1)oc(cc2=O)N1CCOCC1 |w:16.16,39.41,t:28|
Show InChI InChI=1S/C46H60N4O12/c1-27-21-33-41(48-15-8-7-9-18-60-31-13-14-32-35(51)26-40(61-38(32)24-31)50-16-19-59-20-17-50)36(52)25-34(43(33)54)49-45(55)28(2)11-10-12-37(57-5)44(62-46(47)56)30(4)23-29(3)42(53)39(22-27)58-6/h10-15,23-27,29,37,39,42,44,52-54H,7-9,16-22H2,1-6H3,(H2,47,56)(H,49,55)/b12-10?,28-11?,30-23+,48-15?/t27-,29+,37+,39+,42-,44+/m1/s1
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n/an/a 5.00E+3n/an/an/an/an/an/a



Department of Molecular Oncogenesis

Curated by ChEMBL


Assay Description
Inhibition of DNA dependent protein kinase with hsp90 alpha protein


Bioorg Med Chem Lett 11: 909-13 (2001)


BindingDB Entry DOI: 10.7270/Q2NV9HJX
More data for this
Ligand-Target Pair
DNA-dependent protein kinase catalytic subunit


(Homo sapiens (Human))
BDBM50098125
PNG
(CHEMBL355195 | Carbamic acid 13-hydroxy-8,14-dimet...)
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=CCCCCCOc1ccc2c(c1)oc(cc2=O)N1CCOCC1 |w:16.16,39.41,t:28|
Show InChI InChI=1S/C47H62N4O12/c1-28-22-34-42(49-16-9-7-8-10-19-61-32-14-15-33-36(52)27-41(62-39(33)25-32)51-17-20-60-21-18-51)37(53)26-35(44(34)55)50-46(56)29(2)12-11-13-38(58-5)45(63-47(48)57)31(4)24-30(3)43(54)40(23-28)59-6/h11-16,24-28,30,38,40,43,45,53-55H,7-10,17-23H2,1-6H3,(H2,48,57)(H,50,56)/b13-11?,29-12?,31-24+,49-16?/t28-,30+,38+,40+,43-,45+/m1/s1
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n/an/a 6.10E+3n/an/an/an/an/an/a



Department of Molecular Oncogenesis

Curated by ChEMBL


Assay Description
Inhibition of DNA dependent protein kinase activity without hsp90 alpha protein


Bioorg Med Chem Lett 11: 909-13 (2001)


BindingDB Entry DOI: 10.7270/Q2NV9HJX
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha/90-beta


(Homo sapiens (Human))
BDBM50165293
PNG
(8-(2-Chloro-3,4,5-trimethoxy-phenylsulfanyl)-9-pen...)
Show SMILES COc1cc(Sc2nc3c(N)ncnc3n2CCCC#C)c(Cl)c(OC)c1OC
Show InChI InChI=1S/C19H20ClN5O3S/c1-5-6-7-8-25-18-14(17(21)22-10-23-18)24-19(25)29-12-9-11(26-2)15(27-3)16(28-4)13(12)20/h1,9-10H,6-8H2,2-4H3,(H2,21,22,23)
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n/an/a 9.10E+3n/an/an/an/an/an/a



Memorial Sloan-Kettering Cancer Center

Curated by ChEMBL


Assay Description
Inhibition of Hsp90 protein as degradation of HER2 kinase in SKBr3 cells


J Med Chem 48: 2892-905 (2005)


Article DOI: 10.1021/jm049012b
BindingDB Entry DOI: 10.7270/Q2N29WF6
More data for this
Ligand-Target Pair
DNA-dependent protein kinase catalytic subunit


(Homo sapiens (Human))
BDBM50098115
PNG
(CHEMBL262054 | Carbamic acid 13-hydroxy-8,14-dimet...)
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=CCCCCOc1ccc2c(c1)oc(cc2=O)N1CCOCC1 |w:16.16,39.41,t:28|
Show InChI InChI=1S/C46H60N4O12/c1-27-21-33-41(48-15-8-7-9-18-60-31-13-14-32-35(51)26-40(61-38(32)24-31)50-16-19-59-20-17-50)36(52)25-34(43(33)54)49-45(55)28(2)11-10-12-37(57-5)44(62-46(47)56)30(4)23-29(3)42(53)39(22-27)58-6/h10-15,23-27,29,37,39,42,44,52-54H,7-9,16-22H2,1-6H3,(H2,47,56)(H,49,55)/b12-10?,28-11?,30-23+,48-15?/t27-,29+,37+,39+,42-,44+/m1/s1
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n/an/a 1.00E+4n/an/an/an/an/an/a



Department of Molecular Oncogenesis

Curated by ChEMBL


Assay Description
Inhibition of DNA dependent protein kinase activity without hsp90 alpha protein


Bioorg Med Chem Lett 11: 909-13 (2001)


BindingDB Entry DOI: 10.7270/Q2NV9HJX
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha/90-beta


(Homo sapiens (Human))
BDBM50165270
PNG
(2-Fluoro-9-pent-4-ynyl-8-(3,4,5-trimethoxy-benzyl)...)
Show SMILES COc1cc(Cc2nc3c(N)nc(F)nc3n2CCCC#C)cc(OC)c1OC
Show InChI InChI=1S/C20H22FN5O3/c1-5-6-7-8-26-15(23-16-18(22)24-20(21)25-19(16)26)11-12-9-13(27-2)17(29-4)14(10-12)28-3/h1,9-10H,6-8,11H2,2-4H3,(H2,22,24,25)
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n/an/a 1.05E+4n/an/an/an/an/an/a



Memorial Sloan-Kettering Cancer Center

Curated by ChEMBL


Assay Description
Inhibition of Hsp90 protein as degradation of HER2 kinase in SKBr3 cells


J Med Chem 48: 2892-905 (2005)


Article DOI: 10.1021/jm049012b
BindingDB Entry DOI: 10.7270/Q2N29WF6
More data for this
Ligand-Target Pair
DNA-dependent protein kinase catalytic subunit


(Homo sapiens (Human))
BDBM50098119
PNG
(CHEMBL422731 | Carbamic acid 13-hydroxy-8,14-dimet...)
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=CCOCCOc1ccc2c(oc(cc2=O)N2CCOCC2)c1C |w:16.16,39.41,t:28|
Show InChI InChI=1S/C46H60N4O13/c1-26-21-32-40(48-13-16-59-19-20-61-36-12-11-31-34(51)25-39(62-44(31)30(36)5)50-14-17-60-18-15-50)35(52)24-33(42(32)54)49-45(55)27(2)9-8-10-37(57-6)43(63-46(47)56)29(4)23-28(3)41(53)38(22-26)58-7/h8-13,23-26,28,37-38,41,43,52-54H,14-22H2,1-7H3,(H2,47,56)(H,49,55)/b10-8?,27-9?,29-23+,48-13?/t26-,28+,37+,38+,41-,43+/m1/s1
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n/an/a 1.22E+4n/an/an/an/an/an/a



Department of Molecular Oncogenesis

Curated by ChEMBL


Assay Description
Inhibition of DNA dependent protein kinase activity without hsp90 alpha protein


Bioorg Med Chem Lett 11: 909-13 (2001)


BindingDB Entry DOI: 10.7270/Q2NV9HJX
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha/90-beta


(Homo sapiens (Human))
BDBM50165308
PNG
(9-Butyl-8-(2-chloro-3,4,5-trimethoxy-benzenesulfon...)
Show SMILES CCCCn1c(nc2c(N)ncnc12)S(=O)(=O)c1cc(OC)c(OC)c(OC)c1Cl
Show InChI InChI=1S/C18H22ClN5O5S/c1-5-6-7-24-17-13(16(20)21-9-22-17)23-18(24)30(25,26)11-8-10(27-2)14(28-3)15(29-4)12(11)19/h8-9H,5-7H2,1-4H3,(H2,20,21,22)
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n/an/a 1.24E+4n/an/an/an/an/an/a



Memorial Sloan-Kettering Cancer Center

Curated by ChEMBL


Assay Description
Inhibition of Hsp90 protein as degradation of HER2 kinase in SKBr3 cells


J Med Chem 48: 2892-905 (2005)


Article DOI: 10.1021/jm049012b
BindingDB Entry DOI: 10.7270/Q2N29WF6
More data for this
Ligand-Target Pair
DNA-dependent protein kinase catalytic subunit


(Homo sapiens (Human))
BDBM50098114
PNG
(CHEMBL366755 | Carbamic acid 13-hydroxy-8,14-dimet...)
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=CCCC#Cc1cccc2c1oc(cc2=O)N1CCOCC1 |w:16.16,39.41,t:28|
Show InChI InChI=1S/C46H56N4O11/c1-27-22-33-40(48-17-9-7-8-13-31-14-11-15-32-35(51)26-39(60-44(31)32)50-18-20-59-21-19-50)36(52)25-34(42(33)54)49-45(55)28(2)12-10-16-37(57-5)43(61-46(47)56)30(4)24-29(3)41(53)38(23-27)58-6/h10-12,14-17,24-27,29,37-38,41,43,52-54H,7,9,18-23H2,1-6H3,(H2,47,56)(H,49,55)/b16-10?,28-12?,30-24+,48-17?/t27-,29+,37+,38+,41-,43+/m1/s1
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n/an/a 1.34E+4n/an/an/an/an/an/a



Department of Molecular Oncogenesis

Curated by ChEMBL


Assay Description
Inhibition of DNA dependent protein kinase activity without hsp90 alpha protein


Bioorg Med Chem Lett 11: 909-13 (2001)


BindingDB Entry DOI: 10.7270/Q2NV9HJX
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha/90-beta


(Homo sapiens (Human))
BDBM50165267
PNG
(8-(2,6-Dichloro-3,4,5-trimethoxy-phenylsulfanyl)-9...)
Show SMILES COc1c(Cl)c(Sc2nc3c(N)ncnc3n2CCOC(C)C)c(Cl)c(OC)c1OC
Show InChI InChI=1S/C19H23Cl2N5O4S/c1-9(2)30-7-6-26-18-12(17(22)23-8-24-18)25-19(26)31-16-10(20)13(27-3)15(29-5)14(28-4)11(16)21/h8-9H,6-7H2,1-5H3,(H2,22,23,24)
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n/an/a 1.38E+4n/an/an/an/an/an/a



Memorial Sloan-Kettering Cancer Center

Curated by ChEMBL


Assay Description
Inhibition of Hsp90 protein as degradation of HER2 kinase in SKBr3 cells


J Med Chem 48: 2892-905 (2005)


Article DOI: 10.1021/jm049012b
BindingDB Entry DOI: 10.7270/Q2N29WF6
More data for this
Ligand-Target Pair
DNA-dependent protein kinase catalytic subunit


(Homo sapiens (Human))
BDBM50098123
PNG
(CHEMBL366637 | Carbamic acid 13-hydroxy-8,14-dimet...)
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=CCCCOc1ccc2c(c1)oc(cc2=O)N1CCOCC1 |w:16.16,39.41,t:28|
Show InChI InChI=1S/C45H58N4O12/c1-26-20-32-40(47-14-7-8-17-59-30-12-13-31-34(50)25-39(60-37(31)23-30)49-15-18-58-19-16-49)35(51)24-33(42(32)53)48-44(54)27(2)10-9-11-36(56-5)43(61-45(46)55)29(4)22-28(3)41(52)38(21-26)57-6/h9-14,22-26,28,36,38,41,43,51-53H,7-8,15-21H2,1-6H3,(H2,46,55)(H,48,54)/b11-9?,27-10?,29-22+,47-14?/t26-,28+,36+,38+,41-,43+/m1/s1
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n/an/a 1.39E+4n/an/an/an/an/an/a



Department of Molecular Oncogenesis

Curated by ChEMBL


Assay Description
Inhibition of DNA dependent protein kinase activity without hsp90 alpha protein


Bioorg Med Chem Lett 11: 909-13 (2001)


BindingDB Entry DOI: 10.7270/Q2NV9HJX
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha/90-beta


(Homo sapiens (Human))
BDBM50165297
PNG
(8-(3,4,5-trimethoxybenzyl)-9-(pent-4-ynyl)-9H-puri...)
Show SMILES COc1cc(Cc2nc3c(N)ncnc3n2CCCC#C)cc(OC)c1OC
Show InChI InChI=1S/C20H23N5O3/c1-5-6-7-8-25-16(24-17-19(21)22-12-23-20(17)25)11-13-9-14(26-2)18(28-4)15(10-13)27-3/h1,9-10,12H,6-8,11H2,2-4H3,(H2,21,22,23)
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n/an/a 1.47E+4n/an/an/an/an/an/a



Memorial Sloan-Kettering Cancer Center

Curated by ChEMBL


Assay Description
Inhibition of Hsp90 protein as degradation of HER2 kinase in SKBr3 cells


J Med Chem 48: 2892-905 (2005)


Article DOI: 10.1021/jm049012b
BindingDB Entry DOI: 10.7270/Q2N29WF6
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha/90-beta


(Homo sapiens (Human))
BDBM50165273
PNG
(2-Fluoro-9-pent-4-ynyl-8-(3,4,5-trimethoxy-phenyls...)
Show SMILES COc1cc(Sc2nc3c(N)nc(F)nc3n2CCCC#C)cc(OC)c1OC
Show InChI InChI=1S/C19H20FN5O3S/c1-5-6-7-8-25-17-14(16(21)23-18(20)24-17)22-19(25)29-11-9-12(26-2)15(28-4)13(10-11)27-3/h1,9-10H,6-8H2,2-4H3,(H2,21,23,24)
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n/an/a 2.09E+4n/an/an/an/an/an/a



Memorial Sloan-Kettering Cancer Center

Curated by ChEMBL


Assay Description
Inhibition of Hsp90 protein as degradation of HER2 kinase in SKBr3 cells


J Med Chem 48: 2892-905 (2005)


Article DOI: 10.1021/jm049012b
BindingDB Entry DOI: 10.7270/Q2N29WF6
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha/90-beta


(Homo sapiens (Human))
BDBM50165299
PNG
(9-Pent-4-ynyl-8-(3,4,5-trimethoxy-phenylsulfanyl)-...)
Show SMILES COc1cc(Sc2nc3c(N)ncnc3n2CCCC#C)cc(OC)c1OC
Show InChI InChI=1S/C19H21N5O3S/c1-5-6-7-8-24-18-15(17(20)21-11-22-18)23-19(24)28-12-9-13(25-2)16(27-4)14(10-12)26-3/h1,9-11H,6-8H2,2-4H3,(H2,20,21,22)
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n/an/a 2.23E+4n/an/an/an/an/an/a



Memorial Sloan-Kettering Cancer Center

Curated by ChEMBL


Assay Description
Inhibition of Hsp90 protein as degradation of HER2 kinase in SKBr3 cells


J Med Chem 48: 2892-905 (2005)


Article DOI: 10.1021/jm049012b
BindingDB Entry DOI: 10.7270/Q2N29WF6
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha/90-beta


(Homo sapiens (Human))
BDBM50165303
PNG
(9-Butyl-8-(2-chloro-3,4,5-trimethoxy-phenylsulfany...)
Show SMILES CCCCn1c(Sc2cc(OC)c(OC)c(OC)c2Cl)nc2c(N)ncnc12
Show InChI InChI=1S/C18H22ClN5O3S/c1-5-6-7-24-17-13(16(20)21-9-22-17)23-18(24)28-11-8-10(25-2)14(26-3)15(27-4)12(11)19/h8-9H,5-7H2,1-4H3,(H2,20,21,22)
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n/an/a 2.28E+4n/an/an/an/an/an/a



Memorial Sloan-Kettering Cancer Center

Curated by ChEMBL


Assay Description
Inhibition of Hsp90 protein as degradation of HER2 kinase in SKBr3 cells


J Med Chem 48: 2892-905 (2005)


Article DOI: 10.1021/jm049012b
BindingDB Entry DOI: 10.7270/Q2N29WF6
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha/90-beta


(Homo sapiens (Human))
BDBM50165288
PNG
(2-Fluoro-9-(2-isopropoxy-ethyl)-8-(3,4,5-trimethox...)
Show SMILES COc1cc(Sc2nc3c(N)nc(F)nc3n2CCOC(C)C)cc(OC)c1OC
Show InChI InChI=1S/C19H24FN5O4S/c1-10(2)29-7-6-25-17-14(16(21)23-18(20)24-17)22-19(25)30-11-8-12(26-3)15(28-5)13(9-11)27-4/h8-10H,6-7H2,1-5H3,(H2,21,23,24)
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n/an/a 2.35E+4n/an/an/an/an/an/a



Memorial Sloan-Kettering Cancer Center

Curated by ChEMBL


Assay Description
Inhibition of Hsp90 protein as degradation of HER2 kinase in SKBr3 cells


J Med Chem 48: 2892-905 (2005)


Article DOI: 10.1021/jm049012b
BindingDB Entry DOI: 10.7270/Q2N29WF6
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha/90-beta


(Homo sapiens (Human))
BDBM50165310
PNG
(9-Butyl-8-(2-chloro-3,4,5-trimethoxy-phenylsulfany...)
Show SMILES CCCCn1c(Sc2cc(OC)c(OC)c(OC)c2Cl)nc2c(N)nc(F)nc12
Show InChI InChI=1S/C18H21ClFN5O3S/c1-5-6-7-25-16-12(15(21)23-17(20)24-16)22-18(25)29-10-8-9(26-2)13(27-3)14(28-4)11(10)19/h8H,5-7H2,1-4H3,(H2,21,23,24)
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n/an/a 2.63E+4n/an/an/an/an/an/a



Memorial Sloan-Kettering Cancer Center

Curated by ChEMBL


Assay Description
Inhibition of Hsp90 protein as degradation of HER2 kinase in SKBr3 cells


J Med Chem 48: 2892-905 (2005)


Article DOI: 10.1021/jm049012b
BindingDB Entry DOI: 10.7270/Q2N29WF6
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha/90-beta


(Homo sapiens (Human))
BDBM50165282
PNG
(8-(2,5-Dichloro-phenylsulfanyl)-9-pent-4-ynyl-9H-p...)
Show SMILES Nc1ncnc2n(CCCC#C)c(Sc3cc(Cl)ccc3Cl)nc12
Show InChI InChI=1S/C16H13Cl2N5S/c1-2-3-4-7-23-15-13(14(19)20-9-21-15)22-16(23)24-12-8-10(17)5-6-11(12)18/h1,5-6,8-9H,3-4,7H2,(H2,19,20,21)
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n/an/a 2.65E+4n/an/an/an/an/an/a



Memorial Sloan-Kettering Cancer Center

Curated by ChEMBL


Assay Description
Inhibition of Hsp90 protein as degradation of HER2 kinase in SKBr3 cells


J Med Chem 48: 2892-905 (2005)


Article DOI: 10.1021/jm049012b
BindingDB Entry DOI: 10.7270/Q2N29WF6
More data for this
Ligand-Target Pair
DNA-dependent protein kinase catalytic subunit


(Homo sapiens (Human))
BDBM50098116
PNG
(CHEMBL173928 | Carbamic acid 13-hydroxy-8,14-dimet...)
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=CCCOc1ccc2c(c1)oc(cc2=O)N1CCOCC1 |w:16.16,39.41,t:28|
Show InChI InChI=1S/C44H56N4O12/c1-25-19-31-39(46-13-8-16-58-29-11-12-30-33(49)24-38(59-36(30)22-29)48-14-17-57-18-15-48)34(50)23-32(41(31)52)47-43(53)26(2)9-7-10-35(55-5)42(60-44(45)54)28(4)21-27(3)40(51)37(20-25)56-6/h7,9-13,21-25,27,35,37,40,42,50-52H,8,14-20H2,1-6H3,(H2,45,54)(H,47,53)/b10-7?,26-9?,28-21+,46-13?/t25-,27+,35+,37+,40-,42+/m1/s1
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n/an/a 2.80E+4n/an/an/an/an/an/a



Department of Molecular Oncogenesis

Curated by ChEMBL


Assay Description
Inhibition of DNA dependent protein kinase activity without hsp90 alpha protein


Bioorg Med Chem Lett 11: 909-13 (2001)


BindingDB Entry DOI: 10.7270/Q2NV9HJX
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha/90-beta


(Homo sapiens (Human))
BDBM50165291
PNG
(8-(3-Methoxy-phenylsulfanyl)-9-pent-4-ynyl-9H-puri...)
Show SMILES COc1cccc(Sc2nc3c(N)ncnc3n2CCCC#C)c1
Show InChI InChI=1S/C17H17N5OS/c1-3-4-5-9-22-16-14(15(18)19-11-20-16)21-17(22)24-13-8-6-7-12(10-13)23-2/h1,6-8,10-11H,4-5,9H2,2H3,(H2,18,19,20)
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n/an/a 2.83E+4n/an/an/an/an/an/a



Memorial Sloan-Kettering Cancer Center

Curated by ChEMBL


Assay Description
Inhibition of Hsp90 protein as degradation of HER2 kinase in SKBr3 cells


J Med Chem 48: 2892-905 (2005)


Article DOI: 10.1021/jm049012b
BindingDB Entry DOI: 10.7270/Q2N29WF6
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha/90-beta


(Homo sapiens (Human))
BDBM50165283
PNG
(9-(2-Isopropoxy-ethyl)-8-(3,4,5-trimethoxy-benzyl)...)
Show SMILES COc1cc(Cc2nc3c(N)ncnc3n2CCOC(C)C)cc(OC)c1OC
Show InChI InChI=1S/C20H27N5O4/c1-12(2)29-7-6-25-16(24-17-19(21)22-11-23-20(17)25)10-13-8-14(26-3)18(28-5)15(9-13)27-4/h8-9,11-12H,6-7,10H2,1-5H3,(H2,21,22,23)
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n/an/a 2.87E+4n/an/an/an/an/an/a



Memorial Sloan-Kettering Cancer Center

Curated by ChEMBL


Assay Description
Inhibition of Hsp90 protein as degradation of HER2 kinase in SKBr3 cells


J Med Chem 48: 2892-905 (2005)


Article DOI: 10.1021/jm049012b
BindingDB Entry DOI: 10.7270/Q2N29WF6
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha/90-beta


(Homo sapiens (Human))
BDBM50165306
PNG
(8-(3-Methoxy-benzenesulfinyl)-9-pent-4-ynyl-9H-pur...)
Show SMILES COc1cccc(c1)S(=O)c1nc2c(N)ncnc2n1CCCC#C
Show InChI InChI=1S/C17H17N5O2S/c1-3-4-5-9-22-16-14(15(18)19-11-20-16)21-17(22)25(23)13-8-6-7-12(10-13)24-2/h1,6-8,10-11H,4-5,9H2,2H3,(H2,18,19,20)
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n/an/a 3.18E+4n/an/an/an/an/an/a



Memorial Sloan-Kettering Cancer Center

Curated by ChEMBL


Assay Description
Inhibition of Hsp90 protein as degradation of HER2 kinase in SKBr3 cells


J Med Chem 48: 2892-905 (2005)


Article DOI: 10.1021/jm049012b
BindingDB Entry DOI: 10.7270/Q2N29WF6
More data for this
Ligand-Target Pair
DNA-dependent protein kinase catalytic subunit


(Homo sapiens (Human))
BDBM50098122
PNG
(CHEMBL424579 | Carbamic acid 13-hydroxy-8,14-dimet...)
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=CCOCCOc1ccc2c(c1)oc(cc2=O)N1CCOCC1 |w:16.16,39.41,t:28|
Show InChI InChI=1S/C45H58N4O13/c1-26-20-32-40(47-12-15-58-18-19-60-30-10-11-31-34(50)25-39(61-37(31)23-30)49-13-16-59-17-14-49)35(51)24-33(42(32)53)48-44(54)27(2)8-7-9-36(56-5)43(62-45(46)55)29(4)22-28(3)41(52)38(21-26)57-6/h7-12,22-26,28,36,38,41,43,51-53H,13-21H2,1-6H3,(H2,46,55)(H,48,54)/b9-7?,27-8?,29-22+,47-12?/t26-,28+,36+,38+,41-,43+/m1/s1
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n/an/a 3.30E+4n/an/an/an/an/an/a



Department of Molecular Oncogenesis

Curated by ChEMBL


Assay Description
Inhibition of DNA dependent protein kinase activity without hsp90 alpha protein


Bioorg Med Chem Lett 11: 909-13 (2001)


BindingDB Entry DOI: 10.7270/Q2NV9HJX
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha/90-beta


(Homo sapiens (Human))
BDBM50165265
PNG
(8-(2-Chloro-5-trifluoromethyl-phenylsulfanyl)-9-pe...)
Show SMILES Nc1ncnc2n(CCCC#C)c(Sc3cc(ccc3Cl)C(F)(F)F)nc12
Show InChI InChI=1S/C17H13ClF3N5S/c1-2-3-4-7-26-15-13(14(22)23-9-24-15)25-16(26)27-12-8-10(17(19,20)21)5-6-11(12)18/h1,5-6,8-9H,3-4,7H2,(H2,22,23,24)
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n/an/a 3.59E+4n/an/an/an/an/an/a



Memorial Sloan-Kettering Cancer Center

Curated by ChEMBL


Assay Description
Inhibition of Hsp90 protein as degradation of HER2 kinase in SKBr3 cells


J Med Chem 48: 2892-905 (2005)


Article DOI: 10.1021/jm049012b
BindingDB Entry DOI: 10.7270/Q2N29WF6
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha/90-beta


(Homo sapiens (Human))
BDBM50165286
PNG
(8-(2,4-Dimethyl-phenylsulfanyl)-9-pent-4-ynyl-9H-p...)
Show SMILES Cc1ccc(Sc2nc3c(N)ncnc3n2CCCC#C)c(C)c1
Show InChI InChI=1S/C18H19N5S/c1-4-5-6-9-23-17-15(16(19)20-11-21-17)22-18(23)24-14-8-7-12(2)10-13(14)3/h1,7-8,10-11H,5-6,9H2,2-3H3,(H2,19,20,21)
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n/an/a 3.92E+4n/an/an/an/an/an/a



Memorial Sloan-Kettering Cancer Center

Curated by ChEMBL


Assay Description
Inhibition of Hsp90 protein as degradation of HER2 kinase in SKBr3 cells


J Med Chem 48: 2892-905 (2005)


Article DOI: 10.1021/jm049012b
BindingDB Entry DOI: 10.7270/Q2N29WF6
More data for this
Ligand-Target Pair
DNA-dependent protein kinase catalytic subunit


(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/a>4.00E+4n/an/an/an/an/an/a



Department of Molecular Oncogenesis

Curated by ChEMBL


Assay Description
Inhibition of DNA dependent protein kinase activity without hsp90 alpha protein


Bioorg Med Chem Lett 11: 909-13 (2001)


BindingDB Entry DOI: 10.7270/Q2NV9HJX
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha/90-beta


(Homo sapiens (Human))
BDBM50165305
PNG
(9-(2-Isopropoxy-ethyl)-8-(3,4,5-trimethoxy-benzene...)
Show SMILES COc1cc(cc(OC)c1OC)S(=O)c1nc2c(N)ncnc2n1CCOC(C)C
Show InChI InChI=1S/C19H25N5O5S/c1-11(2)29-7-6-24-18-15(17(20)21-10-22-18)23-19(24)30(25)12-8-13(26-3)16(28-5)14(9-12)27-4/h8-11H,6-7H2,1-5H3,(H2,20,21,22)
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n/an/a 4.39E+4n/an/an/an/an/an/a



Memorial Sloan-Kettering Cancer Center

Curated by ChEMBL


Assay Description
Inhibition of Hsp90 protein as degradation of HER2 kinase in SKBr3 cells


J Med Chem 48: 2892-905 (2005)


Article DOI: 10.1021/jm049012b
BindingDB Entry DOI: 10.7270/Q2N29WF6
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha/90-beta


(Homo sapiens (Human))
BDBM50165298
PNG
(8-(4-Chloro-phenylsulfanyl)-9-pent-4-ynyl-9H-purin...)
Show SMILES Nc1ncnc2n(CCCC#C)c(Sc3ccc(Cl)cc3)nc12
Show InChI InChI=1S/C16H14ClN5S/c1-2-3-4-9-22-15-13(14(18)19-10-20-15)21-16(22)23-12-7-5-11(17)6-8-12/h1,5-8,10H,3-4,9H2,(H2,18,19,20)
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n/an/a 4.47E+4n/an/an/an/an/an/a



Memorial Sloan-Kettering Cancer Center

Curated by ChEMBL


Assay Description
Inhibition of Hsp90 protein as degradation of HER2 kinase in SKBr3 cells


J Med Chem 48: 2892-905 (2005)


Article DOI: 10.1021/jm049012b
BindingDB Entry DOI: 10.7270/Q2N29WF6
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha/90-beta


(Homo sapiens (Human))
BDBM50165312
PNG
(9-(2-Isopropoxy-ethyl)-8-(3-methoxy-phenylsulfanyl...)
Show SMILES COc1cccc(Sc2nc3c(N)ncnc3n2CCOC(C)C)c1
Show InChI InChI=1S/C17H21N5O2S/c1-11(2)24-8-7-22-16-14(15(18)19-10-20-16)21-17(22)25-13-6-4-5-12(9-13)23-3/h4-6,9-11H,7-8H2,1-3H3,(H2,18,19,20)
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n/an/a 4.76E+4n/an/an/an/an/an/a



Memorial Sloan-Kettering Cancer Center

Curated by ChEMBL


Assay Description
Inhibition of Hsp90 protein as degradation of HER2 kinase in SKBr3 cells


J Med Chem 48: 2892-905 (2005)


Article DOI: 10.1021/jm049012b
BindingDB Entry DOI: 10.7270/Q2N29WF6
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha/90-beta


(Homo sapiens (Human))
BDBM50165287
PNG
(8-(2,4,5-Trichloro-phenylsulfanyl)-9H-purin-6-ylam...)
Show SMILES Nc1ncnc2nc(Sc3cc(Cl)c(Cl)cc3Cl)[nH]c12
Show InChI InChI=1S/C11H6Cl3N5S/c12-4-1-6(14)7(2-5(4)13)20-11-18-8-9(15)16-3-17-10(8)19-11/h1-3H,(H3,15,16,17,18,19)
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n/an/a 4.78E+4n/an/an/an/an/an/a



Memorial Sloan-Kettering Cancer Center

Curated by ChEMBL


Assay Description
Inhibition of Hsp90 protein as degradation of HER2 kinase in SKBr3 cells


J Med Chem 48: 2892-905 (2005)


Article DOI: 10.1021/jm049012b
BindingDB Entry DOI: 10.7270/Q2N29WF6
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha/90-beta


(Homo sapiens (Human))
BDBM50165271
PNG
(9-Butyl-8-(3-methoxy-phenylsulfanyl)-9H-purin-6-yl...)
Show SMILES CCCCn1c(Sc2cccc(OC)c2)nc2c(N)ncnc12
Show InChI InChI=1S/C16H19N5OS/c1-3-4-8-21-15-13(14(17)18-10-19-15)20-16(21)23-12-7-5-6-11(9-12)22-2/h5-7,9-10H,3-4,8H2,1-2H3,(H2,17,18,19)
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n/an/a 5.37E+4n/an/an/an/an/an/a



Memorial Sloan-Kettering Cancer Center

Curated by ChEMBL


Assay Description
Inhibition of Hsp90 protein as degradation of HER2 kinase in SKBr3 cells


J Med Chem 48: 2892-905 (2005)


Article DOI: 10.1021/jm049012b
BindingDB Entry DOI: 10.7270/Q2N29WF6
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha/90-beta


(Homo sapiens (Human))
BDBM50165289
PNG
(9-Butyl-8-(3-methoxy-benzenesulfinyl)-9H-purin-6-y...)
Show SMILES CCCCn1c(nc2c(N)ncnc12)S(=O)c1cccc(OC)c1
Show InChI InChI=1S/C16H19N5O2S/c1-3-4-8-21-15-13(14(17)18-10-19-15)20-16(21)24(22)12-7-5-6-11(9-12)23-2/h5-7,9-10H,3-4,8H2,1-2H3,(H2,17,18,19)
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n/an/a 5.72E+4n/an/an/an/an/an/a



Memorial Sloan-Kettering Cancer Center

Curated by ChEMBL


Assay Description
Inhibition of Hsp90 protein as degradation of HER2 kinase in SKBr3 cells


J Med Chem 48: 2892-905 (2005)


Article DOI: 10.1021/jm049012b
BindingDB Entry DOI: 10.7270/Q2N29WF6
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha/90-beta


(Homo sapiens (Human))
BDBM50165315
PNG
(9-Pent-4-ynyl-8-(2,4,5-trichloro-phenylsulfanyl)-9...)
Show SMILES Nc1ncnc2n(CCCC#C)c(Sc3cc(Cl)c(Cl)cc3Cl)nc12
Show InChI InChI=1S/C16H12Cl3N5S/c1-2-3-4-5-24-15-13(14(20)21-8-22-15)23-16(24)25-12-7-10(18)9(17)6-11(12)19/h1,6-8H,3-5H2,(H2,20,21,22)
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n/an/a 5.80E+4n/an/an/an/an/an/a



Memorial Sloan-Kettering Cancer Center

Curated by ChEMBL


Assay Description
Inhibition of Hsp90 protein as degradation of HER2 kinase in SKBr3 cells


J Med Chem 48: 2892-905 (2005)


Article DOI: 10.1021/jm049012b
BindingDB Entry DOI: 10.7270/Q2N29WF6
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha/90-beta


(Homo sapiens (Human))
BDBM50165313
PNG
(8-(2,4-Dichloro-5-methoxy-phenylsulfanyl)-9-(2-iso...)
Show SMILES COc1cc(Sc2nc3c(N)ncnc3n2CCOC(C)C)c(Cl)cc1Cl
Show InChI InChI=1S/C17H19Cl2N5O2S/c1-9(2)26-5-4-24-16-14(15(20)21-8-22-16)23-17(24)27-13-7-12(25-3)10(18)6-11(13)19/h6-9H,4-5H2,1-3H3,(H2,20,21,22)
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n/an/a 5.83E+4n/an/an/an/an/an/a



Memorial Sloan-Kettering Cancer Center

Curated by ChEMBL


Assay Description
Inhibition of Hsp90 protein as degradation of HER2 kinase in SKBr3 cells


J Med Chem 48: 2892-905 (2005)


Article DOI: 10.1021/jm049012b
BindingDB Entry DOI: 10.7270/Q2N29WF6
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha/90-beta


(Homo sapiens (Human))
BDBM50165268
PNG
(8-(3,5-Dichloro-phenylsulfanyl)-9-pent-4-ynyl-9H-p...)
Show SMILES Nc1ncnc2n(CCCC#C)c(Sc3cc(Cl)cc(Cl)c3)nc12
Show InChI InChI=1S/C16H13Cl2N5S/c1-2-3-4-5-23-15-13(14(19)20-9-21-15)22-16(23)24-12-7-10(17)6-11(18)8-12/h1,6-9H,3-5H2,(H2,19,20,21)
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n/an/a 6.05E+4n/an/an/an/an/an/a



Memorial Sloan-Kettering Cancer Center

Curated by ChEMBL


Assay Description
Inhibition of Hsp90 protein as degradation of HER2 kinase in SKBr3 cells


J Med Chem 48: 2892-905 (2005)


Article DOI: 10.1021/jm049012b
BindingDB Entry DOI: 10.7270/Q2N29WF6
More data for this
Ligand-Target Pair
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