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Patent code US10676476

Compile Data Set for Download or QSAR
Found 30 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
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM50180301
PNG
(2-FLUORO-8-[(6-IODO-1,3-BENZODIOXOL-5-YL)METHYL]-9...)
Show SMILES CC(C)NCCCn1c(Cc2cc3OCOc3cc2I)nc2c(N)nc(F)nc12
Show InChI InChI=1S/C19H22FIN6O2/c1-10(2)23-4-3-5-27-15(24-16-17(22)25-19(20)26-18(16)27)7-11-6-13-14(8-12(11)21)29-9-28-13/h6,8,10,23H,3-5,7,9H2,1-2H3,(H2,22,25,26)
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US Patent
n/an/a 80n/an/an/an/an/an/a



Sloan-Kettering Institute for Cancer Research

US Patent


Assay Description
The biochemical assay tests competitive binding of compounds to recombinant Hsp90α protein and also Hsp90 found in cell specific complexes, and ...


US Patent US10676476 (2020)

More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM50180308
PNG
(2-fluoro-8-(6-iodo-benzo[1,3]dioxol-5-ylmethyl)-9-...)
Show SMILES Nc1nc(F)nc2n(CCCC#C)c(Cc3cc4OCOc4cc3I)nc12
Show InChI InChI=1S/C18H15FIN5O2/c1-2-3-4-5-25-14(22-15-16(21)23-18(19)24-17(15)25)7-10-6-12-13(8-11(10)20)27-9-26-12/h1,6,8H,3-5,7,9H2,(H2,21,23,24)
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n/an/a 90n/an/an/an/an/an/a



Sloan-Kettering Institute for Cancer Research

US Patent


Assay Description
The biochemical assay tests competitive binding of compounds to recombinant Hsp90α protein and also Hsp90 found in cell specific complexes, and ...


US Patent US10676476 (2020)

More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM50180302
PNG
(8-(6-iodo-benzo[1,3]dioxol-5-ylsulfanyl)-9-(3-isop...)
Show SMILES CC(C)NCCCn1c(Sc2cc3OCOc3cc2I)nc2c(N)ncnc12
Show InChI InChI=1S/C18H21IN6O2S/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 100n/an/an/an/an/an/a



Sloan-Kettering Institute for Cancer Research

US Patent


Assay Description
The biochemical assay tests competitive binding of compounds to recombinant Hsp90α protein and also Hsp90 found in cell specific complexes, and ...


US Patent US10676476 (2020)

More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(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



Sloan-Kettering Institute for Cancer Research

US Patent


Assay Description
The biochemical assay tests competitive binding of compounds to recombinant Hsp90α protein and also Hsp90 found in cell specific complexes, and ...


US Patent US10676476 (2020)

More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM50180310
PNG
(2-fluoro-8-(6-bromo-benzo[1,3]dioxol-5-ylmethyl)-9...)
Show SMILES Nc1nc(F)nc2n(CCCC#C)c(Cc3cc4OCOc4cc3Br)nc12
Show InChI InChI=1S/C18H15BrFN5O2/c1-2-3-4-5-25-14(22-15-16(21)23-18(20)24-17(15)25)7-10-6-12-13(8-11(10)19)27-9-26-12/h1,6,8H,3-5,7,9H2,(H2,21,23,24)
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n/an/a 210n/an/an/an/an/an/a



Sloan-Kettering Institute for Cancer Research

US Patent


Assay Description
The biochemical assay tests competitive binding of compounds to recombinant Hsp90α protein and also Hsp90 found in cell specific complexes, and ...


US Patent US10676476 (2020)

More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(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



Sloan-Kettering Institute for Cancer Research

US Patent


Assay Description
The biochemical assay tests competitive binding of compounds to recombinant Hsp90α protein and also Hsp90 found in cell specific complexes, and ...


US Patent US10676476 (2020)

More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM50180305
PNG
(2-fluoro-8-(6-chloro-benzo[1,3]dioxol-5-ylmethyl)-...)
Show SMILES Nc1nc(F)nc2n(CCCC#C)c(Cc3cc4OCOc4cc3Cl)nc12
Show InChI InChI=1S/C18H15ClFN5O2/c1-2-3-4-5-25-14(22-15-16(21)23-18(20)24-17(15)25)7-10-6-12-13(8-11(10)19)27-9-26-12/h1,6,8H,3-5,7,9H2,(H2,21,23,24)
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n/an/a 300n/an/an/an/an/an/a



Sloan-Kettering Institute for Cancer Research

US Patent


Assay Description
The biochemical assay tests competitive binding of compounds to recombinant Hsp90α protein and also Hsp90 found in cell specific complexes, and ...


US Patent US10676476 (2020)

More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(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 365n/an/an/an/an/an/a



Sloan-Kettering Institute for Cancer Research

US Patent


Assay Description
The biochemical assay tests competitive binding of compounds to recombinant Hsp90α protein and also Hsp90 found in cell specific complexes, and ...


US Patent US10676476 (2020)

More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(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



Sloan-Kettering Institute for Cancer Research

US Patent


Assay Description
The biochemical assay tests competitive binding of compounds to recombinant Hsp90α protein and also Hsp90 found in cell specific complexes, and ...


US Patent US10676476 (2020)

More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM50180309
PNG
(2-fluoro-8-(2-chloro-4,5-dimethoxy-benzyl)-9-(pent...)
Show SMILES COc1cc(Cl)c(Cc2nc3c(N)nc(F)nc3n2CCCC#C)cc1OC
Show InChI InChI=1S/C19H19ClFN5O2/c1-4-5-6-7-26-15(23-16-17(22)24-19(21)25-18(16)26)9-11-8-13(27-2)14(28-3)10-12(11)20/h1,8,10H,5-7,9H2,2-3H3,(H2,22,24,25)
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n/an/a 3.00E+4n/an/an/an/an/an/a



Sloan-Kettering Institute for Cancer Research

US Patent


Assay Description
The biochemical assay tests competitive binding of compounds to recombinant Hsp90α protein and also Hsp90 found in cell specific complexes, and ...


US Patent US10676476 (2020)

More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM450875
PNG
(US10676476, Example 4)
Show SMILES Nc1ncnc2[nH]c(Sc3cc(Cl)c(Cl)cc3Cl)nc12
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



Sloan-Kettering Institute for Cancer Research

US Patent


Assay Description
The biochemical assay tests competitive binding of compounds to recombinant Hsp90α protein and also Hsp90 found in cell specific complexes, and ...


US Patent US10676476 (2020)

More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM50180303
PNG
(2-fluoro-8-(2-iodo-4,5-dimethoxy-benzyl)-9-(pent-4...)
Show SMILES COc1cc(I)c(Cc2nc3c(N)nc(F)nc3n2CCCC#C)cc1OC
Show InChI InChI=1S/C19H19FIN5O2/c1-4-5-6-7-26-15(23-16-17(22)24-19(20)25-18(16)26)9-11-8-13(27-2)14(28-3)10-12(11)21/h1,8,10H,5-7,9H2,2-3H3,(H2,22,24,25)
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n/an/a>5.00E+4n/an/an/an/an/an/a



Sloan-Kettering Institute for Cancer Research

US Patent


Assay Description
The biochemical assay tests competitive binding of compounds to recombinant Hsp90α protein and also Hsp90 found in cell specific complexes, and ...


US Patent US10676476 (2020)

More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM50180304
PNG
(2-fluoro-8-(2-bromo-4,5-dimethoxy-benzyl)-9-(pent-...)
Show SMILES COc1cc(Br)c(Cc2nc3c(N)nc(F)nc3n2CCCC#C)cc1OC
Show InChI InChI=1S/C19H19BrFN5O2/c1-4-5-6-7-26-15(23-16-17(22)24-19(21)25-18(16)26)9-11-8-13(27-2)14(28-3)10-12(11)20/h1,8,10H,5-7,9H2,2-3H3,(H2,22,24,25)
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n/an/a>5.00E+4n/an/an/an/an/an/a



Sloan-Kettering Institute for Cancer Research

US Patent


Assay Description
The biochemical assay tests competitive binding of compounds to recombinant Hsp90α protein and also Hsp90 found in cell specific complexes, and ...


US Patent US10676476 (2020)

More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(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



Sloan-Kettering Institute for Cancer Research

US Patent


Assay Description
The biochemical assay tests competitive binding of compounds to recombinant Hsp90α protein and also Hsp90 found in cell specific complexes, and ...


US Patent US10676476 (2020)

More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(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



Sloan-Kettering Institute for Cancer Research

US Patent


Assay Description
The biochemical assay tests competitive binding of compounds to recombinant Hsp90α protein and also Hsp90 found in cell specific complexes, and ...


US Patent US10676476 (2020)

More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50180308
PNG
(2-fluoro-8-(6-iodo-benzo[1,3]dioxol-5-ylmethyl)-9-...)
Show SMILES Nc1nc(F)nc2n(CCCC#C)c(Cc3cc4OCOc4cc3I)nc12
Show InChI InChI=1S/C18H15FIN5O2/c1-2-3-4-5-25-14(22-15-16(21)23-18(19)24-17(15)25)7-10-6-12-13(8-11(10)20)27-9-26-12/h1,6,8H,3-5,7,9H2,(H2,21,23,24)
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n/an/an/an/a 22.3n/an/an/an/a



Sloan-Kettering Institute for Cancer Research

US Patent


Assay Description
The biochemical assay tests competitive binding of compounds to recombinant Hsp90α protein and also Hsp90 found in cell specific complexes, and ...


US Patent US10676476 (2020)

More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50180303
PNG
(2-fluoro-8-(2-iodo-4,5-dimethoxy-benzyl)-9-(pent-4...)
Show SMILES COc1cc(I)c(Cc2nc3c(N)nc(F)nc3n2CCCC#C)cc1OC
Show InChI InChI=1S/C19H19FIN5O2/c1-4-5-6-7-26-15(23-16-17(22)24-19(20)25-18(16)26)9-11-8-13(27-2)14(28-3)10-12(11)21/h1,8,10H,5-7,9H2,2-3H3,(H2,22,24,25)
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n/an/an/an/a>1.50E+4n/an/an/an/a



Sloan-Kettering Institute for Cancer Research

US Patent


Assay Description
The biochemical assay tests competitive binding of compounds to recombinant Hsp90α protein and also Hsp90 found in cell specific complexes, and ...


US Patent US10676476 (2020)

More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(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/an/an/a 30n/an/an/an/a



Sloan-Kettering Institute for Cancer Research

US Patent


Assay Description
The biochemical assay tests competitive binding of compounds to recombinant Hsp90α protein and also Hsp90 found in cell specific complexes, and ...


US Patent US10676476 (2020)

More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(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/an/an/a 5.00E+3n/an/an/an/a



Sloan-Kettering Institute for Cancer Research

US Patent


Assay Description
The biochemical assay tests competitive binding of compounds to recombinant Hsp90α protein and also Hsp90 found in cell specific complexes, and ...


US Patent US10676476 (2020)

More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(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



Sloan-Kettering Institute for Cancer Research

US Patent


Assay Description
The biochemical assay tests competitive binding of compounds to recombinant Hsp90α protein and also Hsp90 found in cell specific complexes, and ...


US Patent US10676476 (2020)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Heat shock protein HSP 90-alpha


(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/an/an/a 120n/an/an/an/a



Sloan-Kettering Institute for Cancer Research

US Patent


Assay Description
The biochemical assay tests competitive binding of compounds to recombinant Hsp90α protein and also Hsp90 found in cell specific complexes, and ...


US Patent US10676476 (2020)

More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50180302
PNG
(8-(6-iodo-benzo[1,3]dioxol-5-ylsulfanyl)-9-(3-isop...)
Show SMILES CC(C)NCCCn1c(Sc2cc3OCOc3cc2I)nc2c(N)ncnc12
Show InChI InChI=1S/C18H21IN6O2S/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 10n/an/an/an/a



Sloan-Kettering Institute for Cancer Research

US Patent


Assay Description
The biochemical assay tests competitive binding of compounds to recombinant Hsp90α protein and also Hsp90 found in cell specific complexes, and ...


US Patent US10676476 (2020)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50180305
PNG
(2-fluoro-8-(6-chloro-benzo[1,3]dioxol-5-ylmethyl)-...)
Show SMILES Nc1nc(F)nc2n(CCCC#C)c(Cc3cc4OCOc4cc3Cl)nc12
Show InChI InChI=1S/C18H15ClFN5O2/c1-2-3-4-5-25-14(22-15-16(21)23-18(20)24-17(15)25)7-10-6-12-13(8-11(10)19)27-9-26-12/h1,6,8H,3-5,7,9H2,(H2,21,23,24)
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n/an/an/an/a 77.2n/an/an/an/a



Sloan-Kettering Institute for Cancer Research

US Patent


Assay Description
The biochemical assay tests competitive binding of compounds to recombinant Hsp90α protein and also Hsp90 found in cell specific complexes, and ...


US Patent US10676476 (2020)

More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50180301
PNG
(2-FLUORO-8-[(6-IODO-1,3-BENZODIOXOL-5-YL)METHYL]-9...)
Show SMILES CC(C)NCCCn1c(Cc2cc3OCOc3cc2I)nc2c(N)nc(F)nc12
Show InChI InChI=1S/C19H22FIN6O2/c1-10(2)23-4-3-5-27-15(24-16-17(22)25-19(20)26-18(16)27)7-11-6-13-14(8-12(11)21)29-9-28-13/h6,8,10,23H,3-5,7,9H2,1-2H3,(H2,22,25,26)
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n/an/an/an/a 50.4n/an/an/an/a



Sloan-Kettering Institute for Cancer Research

US Patent


Assay Description
The biochemical assay tests competitive binding of compounds to recombinant Hsp90α protein and also Hsp90 found in cell specific complexes, and ...


US Patent US10676476 (2020)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50180310
PNG
(2-fluoro-8-(6-bromo-benzo[1,3]dioxol-5-ylmethyl)-9...)
Show SMILES Nc1nc(F)nc2n(CCCC#C)c(Cc3cc4OCOc4cc3Br)nc12
Show InChI InChI=1S/C18H15BrFN5O2/c1-2-3-4-5-25-14(22-15-16(21)23-18(20)24-17(15)25)7-10-6-12-13(8-11(10)19)27-9-26-12/h1,6,8H,3-5,7,9H2,(H2,21,23,24)
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n/an/an/an/a 56.5n/an/an/an/a



Sloan-Kettering Institute for Cancer Research

US Patent


Assay Description
The biochemical assay tests competitive binding of compounds to recombinant Hsp90α protein and also Hsp90 found in cell specific complexes, and ...


US Patent US10676476 (2020)

More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50180309
PNG
(2-fluoro-8-(2-chloro-4,5-dimethoxy-benzyl)-9-(pent...)
Show SMILES COc1cc(Cl)c(Cc2nc3c(N)nc(F)nc3n2CCCC#C)cc1OC
Show InChI InChI=1S/C19H19ClFN5O2/c1-4-5-6-7-26-15(23-16-17(22)24-19(21)25-18(16)26)9-11-8-13(27-2)14(28-3)10-12(11)20/h1,8,10H,5-7,9H2,2-3H3,(H2,22,24,25)
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n/an/an/an/a 4.60E+3n/an/an/an/a



Sloan-Kettering Institute for Cancer Research

US Patent


Assay Description
The biochemical assay tests competitive binding of compounds to recombinant Hsp90α protein and also Hsp90 found in cell specific complexes, and ...


US Patent US10676476 (2020)

More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50180304
PNG
(2-fluoro-8-(2-bromo-4,5-dimethoxy-benzyl)-9-(pent-...)
Show SMILES COc1cc(Br)c(Cc2nc3c(N)nc(F)nc3n2CCCC#C)cc1OC
Show InChI InChI=1S/C19H19BrFN5O2/c1-4-5-6-7-26-15(23-16-17(22)24-19(21)25-18(16)26)9-11-8-13(27-2)14(28-3)10-12(11)20/h1,8,10H,5-7,9H2,2-3H3,(H2,22,24,25)
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n/an/an/an/a>1.50E+4n/an/an/an/a



Sloan-Kettering Institute for Cancer Research

US Patent


Assay Description
The biochemical assay tests competitive binding of compounds to recombinant Hsp90α protein and also Hsp90 found in cell specific complexes, and ...


US Patent US10676476 (2020)

More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(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/an/an/a 8.50E+3n/an/an/an/a



Sloan-Kettering Institute for Cancer Research

US Patent


Assay Description
The biochemical assay tests competitive binding of compounds to recombinant Hsp90α protein and also Hsp90 found in cell specific complexes, and ...


US Patent US10676476 (2020)

More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM450875
PNG
(US10676476, Example 4)
Show SMILES Nc1ncnc2[nH]c(Sc3cc(Cl)c(Cl)cc3Cl)nc12
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/an/an/a 1.54E+4n/an/an/an/a



Sloan-Kettering Institute for Cancer Research

US Patent


Assay Description
The biochemical assay tests competitive binding of compounds to recombinant Hsp90α protein and also Hsp90 found in cell specific complexes, and ...


US Patent US10676476 (2020)

More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(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/an/an/a 50.8n/an/an/an/a



Sloan-Kettering Institute for Cancer Research

US Patent


Assay Description
The biochemical assay tests competitive binding of compounds to recombinant Hsp90α protein and also Hsp90 found in cell specific complexes, and ...


US Patent US10676476 (2020)

More data for this
Ligand-Target Pair
* indicates data uncertainty>20%