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PubMed code 16621545

Compile data set for download or QSAR
Found 6 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 90 (Hsp90)


(Homo sapiens (human))
BDBM20732
PNG
((4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13-hydroxy-8,14,...)
Show SMILES CO[C@H]1CC(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)c2OC
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/h8-11,13-14,17,22-24,26,32-34H,12H2,1-7H3,(H2,30,36)(H,31,35)/b10-8?,15-11?,16-9?,18-13+/t17-,22-,23-,24+,26-/m0/s1
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PubMed
n/an/an/an/a 35n/an/an/an/a



Memorial Sloan-Kettering Cancer Center

Curated by ChEMBL


Assay Description
Displacement of GM-BODIPY from Hsp90


Bioorg Med Chem Lett 16: 3529-32 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.092
BindingDB Entry DOI: 10.7270/Q2S1824R
More data for this
Ligand-Target Pair
Heat Shock Protein 90 (Hsp90)


(Homo sapiens (human))
BDBM50185533
PNG
(CHEMBL216657 | CHEMBL264777 | GM-4T-GM)
Show SMILES CO[C@H]1CC(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)c(NCC=CCNc1c(O)c(OC)c3C=C(C)C[C@H](OC)[C@H](O)[C@@H](C)\C=C(C)\[C@H](OC(N)=O)[C@@H](OC)C=CC=C(C)C(=O)Nc1c3O)c(O)c2OC
Show InChI InChI=1S/C62H86N6O18/c1-31-25-39-51(71)47(67-59(75)33(3)19-17-21-41(79-9)55(85-61(63)77)37(7)29-35(5)49(69)43(27-31)81-11)45(53(73)57(39)83-13)65-23-15-16-24-66-46-48-52(72)40(58(84-14)54(46)74)26-32(2)28-44(82-12)50(70)36(6)30-38(8)56(86-62(64)78)42(80-10)22-18-20-34(4)60(76)68-48/h15-22,25-26,29-30,35-36,41-44,49-50,55-56,65-66,69-74H,23-24,27-28H2,1-14H3,(H2,63,77)(H2,64,78)(H,67,75)(H,68,76)/b16-15?,21-17?,22-18?,31-25?,32-26?,33-19?,34-20?,37-29+,38-30+/t35-,36-,41-,42-,43-,44-,49+,50+,55-,56-/m0/s1
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n/an/an/an/a 345n/an/an/an/a



Memorial Sloan-Kettering Cancer Center

Curated by ChEMBL


Assay Description
Displacement of GM-BODIPY from Hsp90


Bioorg Med Chem Lett 16: 3529-32 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.092
BindingDB Entry DOI: 10.7270/Q2S1824R
More data for this
Ligand-Target Pair
Heat Shock Protein 90 (Hsp90)


(Homo sapiens (human))
BDBM50185536
PNG
(CHEMBL409571 | GM-9-GM)
Show SMILES CO[C@H]1CC(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)c(NCCCCCCCCCNc1c(O)c(OC)c3C=C(C)C[C@H](OC)[C@H](O)[C@@H](C)\C=C(C)\[C@H](OC(N)=O)[C@@H](OC)C=CC=C(C)C(=O)Nc1c3O)c(O)c2OC
Show InChI InChI=1S/C67H98N6O18/c1-36-30-44-56(76)52(72-64(80)38(3)24-22-26-46(84-9)60(90-66(68)82)42(7)34-40(5)54(74)48(32-36)86-11)50(58(78)62(44)88-13)70-28-20-18-16-15-17-19-21-29-71-51-53-57(77)45(63(89-14)59(51)79)31-37(2)33-49(87-12)55(75)41(6)35-43(8)61(91-67(69)83)47(85-10)27-23-25-39(4)65(81)73-53/h22-27,30-31,34-35,40-41,46-49,54-55,60-61,70-71,74-79H,15-21,28-29,32-33H2,1-14H3,(H2,68,82)(H2,69,83)(H,72,80)(H,73,81)/b26-22?,27-23?,36-30?,37-31?,38-24?,39-25?,42-34+,43-35+/t40-,41-,46-,47-,48-,49-,54+,55+,60-,61-/m0/s1
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n/an/an/an/a 465n/an/an/an/a



Memorial Sloan-Kettering Cancer Center

Curated by ChEMBL


Assay Description
Displacement of GM-BODIPY from Hsp90


Bioorg Med Chem Lett 16: 3529-32 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.092
BindingDB Entry DOI: 10.7270/Q2S1824R
More data for this
Ligand-Target Pair
Heat Shock Protein 90 (Hsp90)


(Homo sapiens (human))
BDBM50185535
PNG
(CHEMBL413689 | GM-4-GM)
Show SMILES CO[C@H]1CC(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)c(NCCCCNc1c(O)c(OC)c3C=C(C)C[C@H](OC)[C@H](O)[C@@H](C)\C=C(C)\[C@H](OC(N)=O)[C@@H](OC)C=CC=C(C)C(=O)Nc1c3O)c(O)c2OC
Show InChI InChI=1S/C62H88N6O18/c1-31-25-39-51(71)47(67-59(75)33(3)19-17-21-41(79-9)55(85-61(63)77)37(7)29-35(5)49(69)43(27-31)81-11)45(53(73)57(39)83-13)65-23-15-16-24-66-46-48-52(72)40(58(84-14)54(46)74)26-32(2)28-44(82-12)50(70)36(6)30-38(8)56(86-62(64)78)42(80-10)22-18-20-34(4)60(76)68-48/h17-22,25-26,29-30,35-36,41-44,49-50,55-56,65-66,69-74H,15-16,23-24,27-28H2,1-14H3,(H2,63,77)(H2,64,78)(H,67,75)(H,68,76)/b21-17?,22-18?,31-25?,32-26?,33-19?,34-20?,37-29+,38-30+/t35-,36-,41-,42-,43-,44-,49+,50+,55-,56-/m0/s1
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n/an/an/an/a 91n/an/an/an/a



Memorial Sloan-Kettering Cancer Center

Curated by ChEMBL


Assay Description
Displacement of GM-BODIPY from Hsp90


Bioorg Med Chem Lett 16: 3529-32 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.092
BindingDB Entry DOI: 10.7270/Q2S1824R
More data for this
Ligand-Target Pair
Heat Shock Protein 90 (Hsp90)


(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
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/an/a 45n/an/an/an/a



Memorial Sloan-Kettering Cancer Center

Curated by ChEMBL


Assay Description
Displacement of GM-BODIPY from Hsp90


Bioorg Med Chem Lett 16: 3529-32 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.092
BindingDB Entry DOI: 10.7270/Q2S1824R
More data for this
Ligand-Target Pair
Heat Shock Protein 90 (Hsp90)


(Homo sapiens (human))
BDBM50185533
PNG
(CHEMBL216657 | CHEMBL264777 | GM-4T-GM)
Show SMILES CO[C@H]1CC(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)c(NCC=CCNc1c(O)c(OC)c3C=C(C)C[C@H](OC)[C@H](O)[C@@H](C)\C=C(C)\[C@H](OC(N)=O)[C@@H](OC)C=CC=C(C)C(=O)Nc1c3O)c(O)c2OC
Show InChI InChI=1S/C62H86N6O18/c1-31-25-39-51(71)47(67-59(75)33(3)19-17-21-41(79-9)55(85-61(63)77)37(7)29-35(5)49(69)43(27-31)81-11)45(53(73)57(39)83-13)65-23-15-16-24-66-46-48-52(72)40(58(84-14)54(46)74)26-32(2)28-44(82-12)50(70)36(6)30-38(8)56(86-62(64)78)42(80-10)22-18-20-34(4)60(76)68-48/h15-22,25-26,29-30,35-36,41-44,49-50,55-56,65-66,69-74H,23-24,27-28H2,1-14H3,(H2,63,77)(H2,64,78)(H,67,75)(H,68,76)/b16-15?,21-17?,22-18?,31-25?,32-26?,33-19?,34-20?,37-29+,38-30+/t35-,36-,41-,42-,43-,44-,49+,50+,55-,56-/m0/s1
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n/an/an/an/a 45n/an/an/an/a



Memorial Sloan-Kettering Cancer Center

Curated by ChEMBL


Assay Description
Displacement of GM-BODIPY from Hsp90


Bioorg Med Chem Lett 16: 3529-32 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.092
BindingDB Entry DOI: 10.7270/Q2S1824R
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%