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Compile Data Set for Download or QSAR

Found 35 hits of ic50 data for polymerid = 50004457   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Heat shock protein 75 kDa, mitochondrial


(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/a 38n/an/an/an/an/an/a



Memorial Sloan-Kettering Cancer Center

Curated by ChEMBL


Assay Description
Displacement of 5-(3-(3-(6-amino-8-(6-iodobenzo[d][1,3]dioxol-5-ylthio)-9H-purin-9-yl)propyl)thioureido)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic a...


J Med Chem 56: 6803-18 (2013)


Article DOI: 10.1021/jm400619b
More data for this
Ligand-Target Pair
Heat shock protein 75 kDa, mitochondrial


(Homo sapiens (Human))
BDBM50439621
PNG
(GANETESPIB | STA-9090)
Show SMILES CC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc3n(C)ccc3c2)c(O)cc1O
Show InChI InChI=1S/C20H20N4O3/c1-11(2)14-9-15(18(26)10-17(14)25)19-21-22-20(27)24(19)13-4-5-16-12(8-13)6-7-23(16)3/h4-11,25-26H,1-3H3,(H,22,27)
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n/an/a 51n/an/an/an/an/an/a



Memorial Sloan-Kettering Cancer Center

Curated by ChEMBL


Assay Description
Displacement of 5-(3-(3-(6-amino-8-(6-iodobenzo[d][1,3]dioxol-5-ylthio)-9H-purin-9-yl)propyl)thioureido)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic a...


J Med Chem 56: 6803-18 (2013)


Article DOI: 10.1021/jm400619b
More data for this
Ligand-Target Pair
Heat shock protein 75 kDa, mitochondrial


(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 90n/an/an/an/an/an/a



Memorial Sloan-Kettering Cancer Center

Curated by ChEMBL


Assay Description
Displacement of 5-(3-(3-(6-amino-8-(6-iodobenzo[d][1,3]dioxol-5-ylthio)-9H-purin-9-yl)propyl)thioureido)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic a...


J Med Chem 56: 6803-18 (2013)


Article DOI: 10.1021/jm400619b
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Heat shock protein 75 kDa, mitochondrial


(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 205n/an/an/an/an/an/a



Sloan-Kettering

Curated by ChEMBL


Assay Description
Displacement of PU-FITC3 from recombinant TRAP-1 (unknown origin) after 24 hrs by fluorescence polarization assay


J Med Chem 58: 3922-43 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00197
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Heat shock protein 75 kDa, mitochondrial


(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 205n/an/an/an/an/an/a



Memorial Sloan-Kettering Cancer Center

Curated by ChEMBL


Assay Description
Displacement of 5-(3-(3-(6-amino-8-(6-iodobenzo[d][1,3]dioxol-5-ylthio)-9H-purin-9-yl)propyl)thioureido)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic a...


J Med Chem 56: 6803-18 (2013)


Article DOI: 10.1021/jm400619b
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Heat shock protein 75 kDa, mitochondrial


(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/a 535n/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Inhibition of TRAP1


J Med Chem 53: 3-17 (2010)


Article DOI: 10.1021/jm9004708
More data for this
Ligand-Target Pair
Heat shock protein 75 kDa, mitochondrial


(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 |r,w:16.16,6.6,t:28|
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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n/an/a 661n/an/an/an/an/an/a



Memorial Sloan-Kettering Cancer Center

Curated by ChEMBL


Assay Description
Displacement of 5-(3-(3-(6-amino-8-(6-iodobenzo[d][1,3]dioxol-5-ylthio)-9H-purin-9-yl)propyl)thioureido)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic a...


J Med Chem 56: 6803-18 (2013)


Article DOI: 10.1021/jm400619b
More data for this
Ligand-Target Pair
Heat shock protein 75 kDa, mitochondrial


(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 726n/an/an/an/an/an/a



Memorial Sloan-Kettering Cancer Center

Curated by ChEMBL


Assay Description
Displacement of 5-(3-(3-(6-amino-8-(6-iodobenzo[d][1,3]dioxol-5-ylthio)-9H-purin-9-yl)propyl)thioureido)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic a...


J Med Chem 56: 6803-18 (2013)


Article DOI: 10.1021/jm400619b
More data for this
Ligand-Target Pair
Heat shock protein 75 kDa, mitochondrial


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



Memorial Sloan-Kettering Cancer Center

Curated by ChEMBL


Assay Description
Displacement of 5-(3-(3-(6-amino-8-(6-iodobenzo[d][1,3]dioxol-5-ylthio)-9H-purin-9-yl)propyl)thioureido)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic a...


J Med Chem 56: 6803-18 (2013)


Article DOI: 10.1021/jm400619b
More data for this
Ligand-Target Pair
Heat shock protein 75 kDa, mitochondrial


(Homo sapiens (Human))
BDBM50439622
PNG
(CHEMBL2419346 | US10035797, Compound 111 | US96309...)
Show SMILES CN(C)c1cc2OCOc2cc1Sc1nc2c(N)nccc2n1CCNCC(C)(C)C
Show InChI InChI=1S/C22H30N6O2S/c1-22(2,3)12-24-8-9-28-14-6-7-25-20(23)19(14)26-21(28)31-18-11-17-16(29-13-30-17)10-15(18)27(4)5/h6-7,10-11,24H,8-9,12-13H2,1-5H3,(H2,23,25)
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n/an/a 1.59E+3n/an/an/an/an/an/a



Memorial Sloan-Kettering Cancer Center

Curated by ChEMBL


Assay Description
Displacement of 5-(3-(3-(6-amino-8-(6-iodobenzo[d][1,3]dioxol-5-ylthio)-9H-purin-9-yl)propyl)thioureido)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic a...


J Med Chem 56: 6803-18 (2013)


Article DOI: 10.1021/jm400619b
More data for this
Ligand-Target Pair
Heat shock protein 75 kDa, mitochondrial


(Homo sapiens (Human))
BDBM50087452
PNG
(CHEMBL3426739)
Show SMILES Nc1ncnc2n(CCCC#C)c(Sc3ccc(Cl)c(Cl)c3Cl)nc12
Show InChI InChI=1S/C16H12Cl3N5S/c1-2-3-4-7-24-15-13(14(20)21-8-22-15)23-16(24)25-10-6-5-9(17)11(18)12(10)19/h1,5-6,8H,3-4,7H2,(H2,20,21,22)
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n/an/a 3.60E+3n/an/an/an/an/an/a



Sloan-Kettering

Curated by ChEMBL


Assay Description
Displacement of PU-FITC3 from recombinant TRAP-1 (unknown origin) after 24 hrs by fluorescence polarization assay


J Med Chem 58: 3922-43 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00197
More data for this
Ligand-Target Pair
Heat shock protein 75 kDa, mitochondrial


(Homo sapiens (Human))
BDBM50087507
PNG
(CHEMBL3426748)
Show SMILES Nc1ncnc2n(CCCC#N)c(Sc3cc(Cl)cc(Cl)c3)nc12
Show InChI InChI=1S/C15H12Cl2N6S/c16-9-5-10(17)7-11(6-9)24-15-22-12-13(19)20-8-21-14(12)23(15)4-2-1-3-18/h5-8H,1-2,4H2,(H2,19,20,21)
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n/an/a 4.58E+3n/an/an/an/an/an/a



Sloan-Kettering

Curated by ChEMBL


Assay Description
Displacement of PU-FITC3 from recombinant TRAP-1 (unknown origin) after 24 hrs by fluorescence polarization assay


J Med Chem 58: 3922-43 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00197
More data for this
Ligand-Target Pair
Heat shock protein 75 kDa, mitochondrial


(Homo sapiens (Human))
BDBM50087575
PNG
(CHEMBL3426763)
Show SMILES Nc1ncnc2n(CCCC#C)c(nc12)C(=O)c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C17H13Cl2N5O/c1-2-3-4-7-24-16-13(15(20)21-9-22-16)23-17(24)14(25)11-6-5-10(18)8-12(11)19/h1,5-6,8-9H,3-4,7H2,(H2,20,21,22)
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n/an/a 4.98E+3n/an/an/an/an/an/a



Sloan-Kettering

Curated by ChEMBL


Assay Description
Displacement of PU-FITC3 from recombinant TRAP-1 (unknown origin) after 24 hrs by fluorescence polarization assay


J Med Chem 58: 3922-43 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00197
More data for this
Ligand-Target Pair
Heat shock protein 75 kDa, mitochondrial


(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 5.10E+3n/an/an/an/an/an/a



Sloan-Kettering

Curated by ChEMBL


Assay Description
Displacement of PU-FITC3 from recombinant TRAP-1 (unknown origin) after 24 hrs by fluorescence polarization assay


J Med Chem 58: 3922-43 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00197
More data for this
Ligand-Target Pair
Heat shock protein 75 kDa, mitochondrial


(Homo sapiens (Human))
BDBM50087724
PNG
(CHEMBL3426783)
Show SMILES CC(C)NCCCn1c(Sc2cc(Cl)cc(Cl)c2)nc2c(N)nccc12
Show InChI InChI=1S/C18H21Cl2N5S/c1-11(2)22-5-3-7-25-15-4-6-23-17(21)16(15)24-18(25)26-14-9-12(19)8-13(20)10-14/h4,6,8-11,22H,3,5,7H2,1-2H3,(H2,21,23)
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n/an/a 7.20E+3n/an/an/an/an/an/a



Sloan-Kettering

Curated by ChEMBL


Assay Description
Displacement of PU-FITC3 from recombinant TRAP-1 (unknown origin) after 24 hrs by fluorescence polarization assay


J Med Chem 58: 3922-43 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00197
More data for this
Ligand-Target Pair
Heat shock protein 75 kDa, mitochondrial


(Homo sapiens (Human))
BDBM50087524
PNG
(CHEMBL3426756)
Show SMILES Nc1ncnc2n(CCC#C)c(Sc3ccc(Cl)cc3Cl)nc12
Show InChI InChI=1S/C15H11Cl2N5S/c1-2-3-6-22-14-12(13(18)19-8-20-14)21-15(22)23-11-5-4-9(16)7-10(11)17/h1,4-5,7-8H,3,6H2,(H2,18,19,20)
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n/an/a 7.23E+3n/an/an/an/an/an/a



Sloan-Kettering

Curated by ChEMBL


Assay Description
Displacement of PU-FITC3 from recombinant TRAP-1 (unknown origin) after 24 hrs by fluorescence polarization assay


J Med Chem 58: 3922-43 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00197
More data for this
Ligand-Target Pair
Heat shock protein 75 kDa, mitochondrial


(Homo sapiens (Human))
BDBM50087721
PNG
(CHEMBL3426781)
Show SMILES CC(C)NCCCn1c(Sc2cc(Cl)cc(Cl)c2)nc2c(N)ncnc12
Show InChI InChI=1S/C17H20Cl2N6S/c1-10(2)21-4-3-5-25-16-14(15(20)22-9-23-16)24-17(25)26-13-7-11(18)6-12(19)8-13/h6-10,21H,3-5H2,1-2H3,(H2,20,22,23)
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n/an/a 7.30E+3n/an/an/an/an/an/a



Sloan-Kettering

Curated by ChEMBL


Assay Description
Displacement of PU-FITC3 from recombinant TRAP-1 (unknown origin) after 24 hrs by fluorescence polarization assay


J Med Chem 58: 3922-43 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00197
More data for this
Ligand-Target Pair
Heat shock protein 75 kDa, mitochondrial


(Homo sapiens (Human))
BDBM50087449
PNG
(CHEMBL3426736)
Show SMILES Nc1ncnc2n(CCCC#C)c(Sc3cc(Cl)nc(Cl)c3)nc12
Show InChI InChI=1S/C15H12Cl2N6S/c1-2-3-4-5-23-14-12(13(18)19-8-20-14)22-15(23)24-9-6-10(16)21-11(17)7-9/h1,6-8H,3-5H2,(H2,18,19,20)
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n/an/a 9.60E+3n/an/an/an/an/an/a



Sloan-Kettering

Curated by ChEMBL


Assay Description
Displacement of PU-FITC3 from recombinant TRAP-1 (unknown origin) after 24 hrs by fluorescence polarization assay


J Med Chem 58: 3922-43 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00197
More data for this
Ligand-Target Pair
Heat shock protein 75 kDa, mitochondrial


(Homo sapiens (Human))
BDBM50087649
PNG
(CHEMBL3426768)
Show SMILES Nc1ncn(CCCC#N)c2nc(Sc3ccc(Cl)cc3Cl)nc12
Show InChI InChI=1S/C15H12Cl2N6S/c16-9-3-4-11(10(17)7-9)24-15-21-12-13(19)20-8-23(14(12)22-15)6-2-1-5-18/h3-4,7-8H,1-2,6,19H2
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n/an/a 9.60E+3n/an/an/an/an/an/a



Sloan-Kettering

Curated by ChEMBL


Assay Description
Displacement of PU-FITC3 from recombinant TRAP-1 (unknown origin) after 24 hrs by fluorescence polarization assay


J Med Chem 58: 3922-43 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00197
More data for this
Ligand-Target Pair
Heat shock protein 75 kDa, mitochondrial


(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 1.38E+4n/an/an/an/an/an/a



Sloan-Kettering

Curated by ChEMBL


Assay Description
Displacement of PU-FITC3 from recombinant TRAP-1 (unknown origin) after 24 hrs by fluorescence polarization assay


J Med Chem 58: 3922-43 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00197
More data for this
Ligand-Target Pair
Heat shock protein 75 kDa, mitochondrial


(Homo sapiens (Human))
BDBM50087723
PNG
(CHEMBL3426782)
Show SMILES CC(C)NCCCn1c(Sc2ccc(Cl)cc2Cl)nc2c(N)nccc12
Show InChI InChI=1S/C18H21Cl2N5S/c1-11(2)22-7-3-9-25-14-6-8-23-17(21)16(14)24-18(25)26-15-5-4-12(19)10-13(15)20/h4-6,8,10-11,22H,3,7,9H2,1-2H3,(H2,21,23)
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n/an/a 1.41E+4n/an/an/an/an/an/a



Sloan-Kettering

Curated by ChEMBL


Assay Description
Displacement of PU-FITC3 from recombinant TRAP-1 (unknown origin) after 24 hrs by fluorescence polarization assay


J Med Chem 58: 3922-43 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00197
More data for this
Ligand-Target Pair
Heat shock protein 75 kDa, mitochondrial


(Homo sapiens (Human))
BDBM50087715
PNG
(CHEMBL3426776)
Show SMILES Nc1ncn(CCCC#N)c2nc(Sc3cc(Cl)c(Cl)cc3Cl)nc12
Show InChI InChI=1S/C15H11Cl3N6S/c16-8-5-10(18)11(6-9(8)17)25-15-22-12-13(20)21-7-24(14(12)23-15)4-2-1-3-19/h5-7H,1-2,4,20H2
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n/an/a 1.95E+4n/an/an/an/an/an/a



Sloan-Kettering

Curated by ChEMBL


Assay Description
Displacement of PU-FITC3 from recombinant TRAP-1 (unknown origin) after 24 hrs by fluorescence polarization assay


J Med Chem 58: 3922-43 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00197
More data for this
Ligand-Target Pair
Heat shock protein 75 kDa, mitochondrial


(Homo sapiens (Human))
BDBM50366480
PNG
(ADENOSINE TRIPHOSPHATE | ATP)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
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n/an/a 3.13E+4n/an/an/an/an/an/a



Memorial Sloan-Kettering Cancer Center

Curated by ChEMBL


Assay Description
Displacement of 5-(3-(3-(6-amino-8-(6-iodobenzo[d][1,3]dioxol-5-ylthio)-9H-purin-9-yl)propyl)thioureido)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic a...


J Med Chem 56: 6803-18 (2013)


Article DOI: 10.1021/jm400619b
More data for this
Ligand-Target Pair
Heat shock protein 75 kDa, mitochondrial


(Homo sapiens (Human))
BDBM50087526
PNG
(CHEMBL3426758)
Show SMILES CCC(CC#C)n1c(Sc2ccc(Cl)cc2Cl)nc2c(N)ncnc12
Show InChI InChI=1/C17H15Cl2N5S/c1-3-5-11(4-2)24-16-14(15(20)21-9-22-16)23-17(24)25-13-7-6-10(18)8-12(13)19/h1,6-9,11H,4-5H2,2H3,(H2,20,21,22)
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Sloan-Kettering

Curated by ChEMBL


Assay Description
Displacement of PU-FITC3 from recombinant TRAP-1 (unknown origin) after 24 hrs by fluorescence polarization assay


J Med Chem 58: 3922-43 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00197
More data for this
Ligand-Target Pair
Heat shock protein 75 kDa, mitochondrial


(Homo sapiens (Human))
BDBM50087523
PNG
(CHEMBL3426755)
Show SMILES CCCC(C)n1c(Sc2ccc(Cl)cc2Cl)nc2c(N)ncnc12
Show InChI InChI=1/C16H17Cl2N5S/c1-3-4-9(2)23-15-13(14(19)20-8-21-15)22-16(23)24-12-6-5-10(17)7-11(12)18/h5-9H,3-4H2,1-2H3,(H2,19,20,21)
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Sloan-Kettering

Curated by ChEMBL


Assay Description
Displacement of PU-FITC3 from recombinant TRAP-1 (unknown origin) after 24 hrs by fluorescence polarization assay


J Med Chem 58: 3922-43 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00197
More data for this
Ligand-Target Pair
Heat shock protein 75 kDa, mitochondrial


(Homo sapiens (Human))
BDBM50087650
PNG
(CHEMBL3426769)
Show SMILES Cc1ccc(Sc2nc3c(N)ncn(CCCC#N)c3n2)c(C)c1
Show InChI InChI=1S/C17H18N6S/c1-11-5-6-13(12(2)9-11)24-17-21-14-15(19)20-10-23(16(14)22-17)8-4-3-7-18/h5-6,9-10H,3-4,8,19H2,1-2H3
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n/an/a 5.41E+4n/an/an/an/an/an/a



Sloan-Kettering

Curated by ChEMBL


Assay Description
Displacement of PU-FITC3 from recombinant TRAP-1 (unknown origin) after 24 hrs by fluorescence polarization assay


J Med Chem 58: 3922-43 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00197
More data for this
Ligand-Target Pair
Heat shock protein 75 kDa, mitochondrial


(Homo sapiens (Human))
BDBM50368125
PNG
(ADENOSINE DIPHOSPHATE | ADP)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO[P@@](O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
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n/an/a 5.56E+4n/an/an/an/an/an/a



Memorial Sloan-Kettering Cancer Center

Curated by ChEMBL


Assay Description
Displacement of 5-(3-(3-(6-amino-8-(6-iodobenzo[d][1,3]dioxol-5-ylthio)-9H-purin-9-yl)propyl)thioureido)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic a...


J Med Chem 56: 6803-18 (2013)


Article DOI: 10.1021/jm400619b
More data for this
Ligand-Target Pair
Heat shock protein 75 kDa, mitochondrial


(Homo sapiens (Human))
BDBM50087453
PNG
(CHEMBL3426740)
Show SMILES Cc1cc(C)c(Sc2nc3c(N)ncnc3n2CCCC#C)c(C)c1
Show InChI InChI=1S/C19H21N5S/c1-5-6-7-8-24-18-15(17(20)21-11-22-18)23-19(24)25-16-13(3)9-12(2)10-14(16)4/h1,9-11H,6-8H2,2-4H3,(H2,20,21,22)
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n/an/a 6.55E+4n/an/an/an/an/an/a



Sloan-Kettering

Curated by ChEMBL


Assay Description
Displacement of PU-FITC3 from recombinant TRAP-1 (unknown origin) after 24 hrs by fluorescence polarization assay


J Med Chem 58: 3922-43 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00197
More data for this
Ligand-Target Pair
Heat shock protein 75 kDa, mitochondrial


(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 7.84E+4n/an/an/an/an/an/a



Sloan-Kettering

Curated by ChEMBL


Assay Description
Displacement of PU-FITC3 from recombinant TRAP-1 (unknown origin) after 24 hrs by fluorescence polarization assay


J Med Chem 58: 3922-43 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00197
More data for this
Ligand-Target Pair
Heat shock protein 75 kDa, mitochondrial


(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 8.36E+4n/an/an/an/an/an/a



Sloan-Kettering

Curated by ChEMBL


Assay Description
Displacement of PU-FITC3 from recombinant TRAP-1 (unknown origin) after 24 hrs by fluorescence polarization assay


J Med Chem 58: 3922-43 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00197
More data for this
Ligand-Target Pair
Heat shock protein 75 kDa, mitochondrial


(Homo sapiens (Human))
BDBM50087509
PNG
(CHEMBL3426750)
Show SMILES Nc1ncnc2n(CCc3ccccc3)c(Sc3cc(Cl)cc(Cl)c3)nc12
Show InChI InChI=1S/C19H15Cl2N5S/c20-13-8-14(21)10-15(9-13)27-19-25-16-17(22)23-11-24-18(16)26(19)7-6-12-4-2-1-3-5-12/h1-5,8-11H,6-7H2,(H2,22,23,24)
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Sloan-Kettering

Curated by ChEMBL


Assay Description
Displacement of PU-FITC3 from recombinant TRAP-1 (unknown origin) after 24 hrs by fluorescence polarization assay


J Med Chem 58: 3922-43 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00197
More data for this
Ligand-Target Pair
Heat shock protein 75 kDa, mitochondrial


(Homo sapiens (Human))
BDBM50087718
PNG
(CHEMBL3426779)
Show SMILES CC(C)NCCCn1cnc(N)c2nc(Sc3cc(Cl)cc(Cl)c3)nc12
Show InChI InChI=1S/C17H20Cl2N6S/c1-10(2)21-4-3-5-25-9-22-15(20)14-16(25)24-17(23-14)26-13-7-11(18)6-12(19)8-13/h6-10,21H,3-5,20H2,1-2H3
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Sloan-Kettering

Curated by ChEMBL


Assay Description
Displacement of PU-FITC3 from recombinant TRAP-1 (unknown origin) after 24 hrs by fluorescence polarization assay


J Med Chem 58: 3922-43 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00197
More data for this
Ligand-Target Pair
Heat shock protein 75 kDa, mitochondrial


(Homo sapiens (Human))
BDBM50165316
PNG
(8-(2,4-Dichloro-phenylsulfanyl)-9-pent-4-ynyl-9H-p...)
Show SMILES Nc1ncnc2n(CCCC#C)c(Sc3ccc(Cl)cc3Cl)nc12
Show InChI InChI=1S/C16H13Cl2N5S/c1-2-3-4-7-23-15-13(14(19)20-9-21-15)22-16(23)24-12-6-5-10(17)8-11(12)18/h1,5-6,8-9H,3-4,7H2,(H2,19,20,21)
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n/an/a 1.45E+5n/an/an/an/an/an/a



Sloan-Kettering

Curated by ChEMBL


Assay Description
Displacement of PU-FITC3 from recombinant TRAP-1 (unknown origin) after 24 hrs by fluorescence polarization assay


J Med Chem 58: 3922-43 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00197
More data for this
Ligand-Target Pair
Heat shock protein 75 kDa, mitochondrial


(Homo sapiens (Human))
BDBM50165319
PNG
(8-(3,5-Dimethyl-phenylsulfanyl)-9-pent-4-ynyl-9H-p...)
Show SMILES Cc1cc(C)cc(Sc2nc3c(N)ncnc3n2CCCC#C)c1
Show InChI InChI=1S/C18H19N5S/c1-4-5-6-7-23-17-15(16(19)20-11-21-17)22-18(23)24-14-9-12(2)8-13(3)10-14/h1,8-11H,5-7H2,2-3H3,(H2,19,20,21)
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n/an/a 1.58E+5n/an/an/an/an/an/a



Sloan-Kettering

Curated by ChEMBL


Assay Description
Displacement of PU-FITC3 from recombinant TRAP-1 (unknown origin) after 24 hrs by fluorescence polarization assay


J Med Chem 58: 3922-43 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00197
More data for this
Ligand-Target Pair
Heat shock protein 75 kDa, mitochondrial


(Homo sapiens (Human))
BDBM50165300
PNG
(8-(2,5-Dimethyl-phenylsulfanyl)-9-pent-4-ynyl-9H-p...)
Show SMILES Cc1ccc(C)c(Sc2nc3c(N)ncnc3n2CCCC#C)c1
Show InChI InChI=1S/C18H19N5S/c1-4-5-6-9-23-17-15(16(19)20-11-21-17)22-18(23)24-14-10-12(2)7-8-13(14)3/h1,7-8,10-11H,5-6,9H2,2-3H3,(H2,19,20,21)
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n/an/a 2.04E+5n/an/an/an/an/an/a



Sloan-Kettering

Curated by ChEMBL


Assay Description
Displacement of PU-FITC3 from recombinant TRAP-1 (unknown origin) after 24 hrs by fluorescence polarization assay


J Med Chem 58: 3922-43 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00197
More data for this
Ligand-Target Pair