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Compile Data Set for Download or QSAR

Found 240 hits of kd for UniProtKB: A0A024RD80   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Heat shock protein HSP 90-beta


(Homo sapiens (Human))
BDBM34671
PNG
(1,3,6-Trimethyl-1H-pyrimido[5,4-e][1,2,4]triazine-...)
Show SMILES Cc1nn(C)c2nc(=O)n(C)c(=O)c2n1
Show InChI InChI=1S/C8H9N5O2/c1-4-9-5-6(13(3)11-4)10-8(15)12(2)7(5)14/h1-3H3
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n/an/an/a 492n/an/an/an/an/a



Yale University



Assay Description
AlphaScreen technology based high-throughput (ALPHA) assay is used to identify inhibitors of Hsp90-TPR2A interaction.


ACS Chem Biol 3: 645-54 (2008)


Article DOI: 10.1021/cb800162x
BindingDB Entry DOI: 10.7270/Q22N50N6
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))
BDBM34905
PNG
(1,6-dimethyl-3-propyl-pyrimido[5,4-e][1,2,4]triazi...)
Show SMILES CCCc1nn(C)c2nc(=O)n(C)c(=O)c2n1
Show InChI InChI=1S/C10H13N5O2/c1-4-5-6-11-7-8(15(3)13-6)12-10(17)14(2)9(7)16/h4-5H2,1-3H3
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n/an/an/a 414n/an/an/an/an/a



Yale University



Assay Description
AlphaScreen technology based high-throughput (ALPHA) assay is used to identify inhibitors of Hsp90-TPR2A interaction.


ACS Chem Biol 3: 645-54 (2008)


Article DOI: 10.1021/cb800162x
BindingDB Entry DOI: 10.7270/Q22N50N6
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))
BDBM36527
PNG
(1,6-dimethyl-3-phenyl-1H,5H,6H,7H-pyrimido[5,4-e][...)
Show SMILES Cn1nc(nc2c1nc(=O)n(C)c2=O)-c1ccccc1
Show InChI InChI=1S/C13H11N5O2/c1-17-12(19)9-11(15-13(17)20)18(2)16-10(14-9)8-6-4-3-5-7-8/h3-7H,1-2H3
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n/an/an/a 585n/an/an/an/an/a



Yale University



Assay Description
AlphaScreen technology based high-throughput (ALPHA) assay is used to identify inhibitors of Hsp90-TPR2A interaction.


ACS Chem Biol 3: 645-54 (2008)


Article DOI: 10.1021/cb800162x
BindingDB Entry DOI: 10.7270/Q22N50N6
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))
BDBM31044
PNG
(1-Ethyl-6-methyl-3-thiophen-2-yl-1H-pyrimido[5,4-e...)
Show SMILES CCn1nc(nc2c1nc(=O)n(C)c2=O)-c1cccs1
Show InChI InChI=1S/C12H11N5O2S/c1-3-17-10-8(11(18)16(2)12(19)14-10)13-9(15-17)7-5-4-6-20-7/h4-6H,3H2,1-2H3
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n/an/an/a 365n/an/an/an/an/a



Yale University



Assay Description
AlphaScreen technology based high-throughput (ALPHA) assay is used to identify inhibitors of Hsp90-TPR2A interaction.


ACS Chem Biol 3: 645-54 (2008)


Article DOI: 10.1021/cb800162x
BindingDB Entry DOI: 10.7270/Q22N50N6
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))
BDBM31040
PNG
(1-Ethyl-6-methyl-3-phenyl-1H-pyrimido[5,4-e][1,2,4...)
Show SMILES CCn1nc(nc2c1nc(=O)n(C)c2=O)-c1ccccc1
Show InChI InChI=1S/C14H13N5O2/c1-3-19-12-10(13(20)18(2)14(21)16-12)15-11(17-19)9-7-5-4-6-8-9/h4-8H,3H2,1-2H3
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n/an/an/a 360n/an/an/an/an/a



Yale University



Assay Description
AlphaScreen technology based high-throughput (ALPHA) assay is used to identify inhibitors of Hsp90-TPR2A interaction.


ACS Chem Biol 3: 645-54 (2008)


Article DOI: 10.1021/cb800162x
BindingDB Entry DOI: 10.7270/Q22N50N6
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))
BDBM36528
PNG
(3-benzyl-1-ethyl-6-methyl-1H,5H,6H,7H-pyrimido[5,4...)
Show SMILES CCn1nc(Cc2ccccc2)nc2c1nc(=O)n(C)c2=O
Show InChI InChI=1S/C15H15N5O2/c1-3-20-13-12(14(21)19(2)15(22)17-13)16-11(18-20)9-10-7-5-4-6-8-10/h4-8H,3,9H2,1-2H3
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n/an/an/a 182n/an/an/an/an/a



Yale University



Assay Description
AlphaScreen technology based high-throughput (ALPHA) assay is used to identify inhibitors of Hsp90-TPR2A interaction.


ACS Chem Biol 3: 645-54 (2008)


Article DOI: 10.1021/cb800162x
BindingDB Entry DOI: 10.7270/Q22N50N6
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))
BDBM34671
PNG
(1,3,6-Trimethyl-1H-pyrimido[5,4-e][1,2,4]triazine-...)
Show SMILES Cc1nn(C)c2nc(=O)n(C)c(=O)c2n1
Show InChI InChI=1S/C8H9N5O2/c1-4-9-5-6(13(3)11-4)10-8(15)12(2)7(5)14/h1-3H3
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n/an/an/a 365n/an/an/a8.0n/a



Yale University



Assay Description
A fluorescence polarization (FP) assay monitor the fluorescein-labeled C-terminal Hsp90 peptide-TPRA interaction. FP assay will also confirm binding...


ACS Chem Biol 3: 645-54 (2008)


Article DOI: 10.1021/cb800162x
BindingDB Entry DOI: 10.7270/Q22N50N6
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))
BDBM34905
PNG
(1,6-dimethyl-3-propyl-pyrimido[5,4-e][1,2,4]triazi...)
Show SMILES CCCc1nn(C)c2nc(=O)n(C)c(=O)c2n1
Show InChI InChI=1S/C10H13N5O2/c1-4-5-6-11-7-8(15(3)13-6)12-10(17)14(2)9(7)16/h4-5H2,1-3H3
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n/an/an/a 202n/an/an/a8.0n/a



Yale University



Assay Description
A fluorescence polarization (FP) assay monitor the fluorescein-labeled C-terminal Hsp90 peptide-TPRA interaction. FP assay will also confirm binding...


ACS Chem Biol 3: 645-54 (2008)


Article DOI: 10.1021/cb800162x
BindingDB Entry DOI: 10.7270/Q22N50N6
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))
BDBM36527
PNG
(1,6-dimethyl-3-phenyl-1H,5H,6H,7H-pyrimido[5,4-e][...)
Show SMILES Cn1nc(nc2c1nc(=O)n(C)c2=O)-c1ccccc1
Show InChI InChI=1S/C13H11N5O2/c1-17-12(19)9-11(15-13(17)20)18(2)16-10(14-9)8-6-4-3-5-7-8/h3-7H,1-2H3
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n/an/an/a 1.00E+3n/an/an/a8.0n/a



Yale University



Assay Description
A fluorescence polarization (FP) assay monitor the fluorescein-labeled C-terminal Hsp90 peptide-TPRA interaction. FP assay will also confirm binding...


ACS Chem Biol 3: 645-54 (2008)


Article DOI: 10.1021/cb800162x
BindingDB Entry DOI: 10.7270/Q22N50N6
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))
BDBM31044
PNG
(1-Ethyl-6-methyl-3-thiophen-2-yl-1H-pyrimido[5,4-e...)
Show SMILES CCn1nc(nc2c1nc(=O)n(C)c2=O)-c1cccs1
Show InChI InChI=1S/C12H11N5O2S/c1-3-17-10-8(11(18)16(2)12(19)14-10)13-9(15-17)7-5-4-6-20-7/h4-6H,3H2,1-2H3
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n/an/an/a 308n/an/an/a8.0n/a



Yale University



Assay Description
A fluorescence polarization (FP) assay monitor the fluorescein-labeled C-terminal Hsp90 peptide-TPRA interaction. FP assay will also confirm binding...


ACS Chem Biol 3: 645-54 (2008)


Article DOI: 10.1021/cb800162x
BindingDB Entry DOI: 10.7270/Q22N50N6
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))
BDBM31040
PNG
(1-Ethyl-6-methyl-3-phenyl-1H-pyrimido[5,4-e][1,2,4...)
Show SMILES CCn1nc(nc2c1nc(=O)n(C)c2=O)-c1ccccc1
Show InChI InChI=1S/C14H13N5O2/c1-3-19-12-10(13(20)18(2)14(21)16-12)15-11(17-19)9-7-5-4-6-8-9/h4-8H,3H2,1-2H3
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n/an/an/a 928n/an/an/a8.0n/a



Yale University



Assay Description
A fluorescence polarization (FP) assay monitor the fluorescein-labeled C-terminal Hsp90 peptide-TPRA interaction. FP assay will also confirm binding...


ACS Chem Biol 3: 645-54 (2008)


Article DOI: 10.1021/cb800162x
BindingDB Entry DOI: 10.7270/Q22N50N6
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))
BDBM36528
PNG
(3-benzyl-1-ethyl-6-methyl-1H,5H,6H,7H-pyrimido[5,4...)
Show SMILES CCn1nc(Cc2ccccc2)nc2c1nc(=O)n(C)c2=O
Show InChI InChI=1S/C15H15N5O2/c1-3-20-13-12(14(21)19(2)15(22)17-13)16-11(18-20)9-10-7-5-4-6-8-10/h4-8H,3,9H2,1-2H3
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n/an/an/a 566n/an/an/a8.0n/a



Yale University



Assay Description
A fluorescence polarization (FP) assay monitor the fluorescein-labeled C-terminal Hsp90 peptide-TPRA interaction. FP assay will also confirm binding...


ACS Chem Biol 3: 645-54 (2008)


Article DOI: 10.1021/cb800162x
BindingDB Entry DOI: 10.7270/Q22N50N6
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))
BDBM225717
PNG
(hsp90_10)
Show SMILES Oc1ccccc1-c1cc(c(O)cc1O)-n1c2ccccc2[nH]c1=O
Show InChI InChI=1S/C19H14N2O4/c22-16-8-4-1-5-11(16)12-9-15(18(24)10-17(12)23)21-14-7-3-2-6-13(14)20-19(21)25/h1-10,22-24H,(H,20,25)
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D3R
n/an/an/a 4.58E+3n/an/an/an/an/a



D3R



Assay Description
Thermofluor Assay


D3R 408: (2016)


BindingDB Entry DOI: 10.7270/Q2VX0FC0
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))
BDBM225717
PNG
(hsp90_10)
Show SMILES Oc1ccccc1-c1cc(c(O)cc1O)-n1c2ccccc2[nH]c1=O
Show InChI InChI=1S/C19H14N2O4/c22-16-8-4-1-5-11(16)12-9-15(18(24)10-17(12)23)21-14-7-3-2-6-13(14)20-19(21)25/h1-10,22-24H,(H,20,25)
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D3R
n/an/an/a 6.58E+3n/an/an/an/an/a



D3R



Assay Description
ITC


D3R 408: (2016)


BindingDB Entry DOI: 10.7270/Q2VX0FC0
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))
BDBM225719
PNG
(hsp90_12)
Show SMILES CCCc1cc(c(O)cc1O)-n1c2ccccc2[nH]c1=O
Show InChI InChI=1S/C16H16N2O3/c1-2-5-10-8-13(15(20)9-14(10)19)18-12-7-4-3-6-11(12)17-16(18)21/h3-4,6-9,19-20H,2,5H2,1H3,(H,17,21)
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PDB
D3R
n/an/an/a 123n/an/an/an/an/a



D3R



Assay Description
Thermofluor Assay


D3R 408: (2016)


BindingDB Entry DOI: 10.7270/Q2VX0FC0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Heat shock protein HSP 90-beta


(Homo sapiens (Human))
BDBM225719
PNG
(hsp90_12)
Show SMILES CCCc1cc(c(O)cc1O)-n1c2ccccc2[nH]c1=O
Show InChI InChI=1S/C16H16N2O3/c1-2-5-10-8-13(15(20)9-14(10)19)18-12-7-4-3-6-11(12)17-16(18)21/h3-4,6-9,19-20H,2,5H2,1H3,(H,17,21)
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PDB
D3R
n/an/an/a 68.6n/an/an/an/an/a



D3R



Assay Description
ITC


D3R 408: (2016)


BindingDB Entry DOI: 10.7270/Q2VX0FC0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Heat shock protein HSP 90-beta


(Homo sapiens (Human))
BDBM225720
PNG
(hsp90_13)
Show SMILES COC(=O)c1cc(c(O)cc1OC)-n1c2c(Cl)cc(cc2[nH]c1=O)C(F)(F)F
Show InChI InChI=1S/C17H12ClF3N2O5/c1-27-13-6-12(24)11(5-8(13)15(25)28-2)23-14-9(18)3-7(17(19,20)21)4-10(14)22-16(23)26/h3-6,24H,1-2H3,(H,22,26)
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D3R
n/an/an/a>1.00E+5n/an/an/an/an/a



D3R



Assay Description
Thermofluor Assay


D3R 408: (2016)


BindingDB Entry DOI: 10.7270/Q2VX0FC0
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))
BDBM225730
PNG
(hsp90_23)
Show SMILES Oc1cc(O)c(cc1-c1ccnc2ccccc12)-n1c2ccccc2[nH]c1=O
Show InChI InChI=1S/C22H15N3O3/c26-20-12-21(27)19(25-18-8-4-3-7-17(18)24-22(25)28)11-15(20)13-9-10-23-16-6-2-1-5-14(13)16/h1-12,26-27H,(H,24,28)
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D3R
n/an/an/a 3.06E+3n/an/an/an/an/a



D3R



Assay Description
ITC


D3R 408: (2016)


BindingDB Entry DOI: 10.7270/Q2VX0FC0
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))
BDBM225731
PNG
(hsp90_24)
Show SMILES COc1cc(cc(OC)c1OC)-c1cc(c(O)cc1O)-n1c2ccccc2[nH]c1=O
Show InChI InChI=1S/C22H20N2O6/c1-28-19-8-12(9-20(29-2)21(19)30-3)13-10-16(18(26)11-17(13)25)24-15-7-5-4-6-14(15)23-22(24)27/h4-11,25-26H,1-3H3,(H,23,27)
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D3R
n/an/an/a 993n/an/an/an/an/a



D3R



Assay Description
Thermofluor Assay


D3R 408: (2016)


BindingDB Entry DOI: 10.7270/Q2VX0FC0
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))
BDBM225731
PNG
(hsp90_24)
Show SMILES COc1cc(cc(OC)c1OC)-c1cc(c(O)cc1O)-n1c2ccccc2[nH]c1=O
Show InChI InChI=1S/C22H20N2O6/c1-28-19-8-12(9-20(29-2)21(19)30-3)13-10-16(18(26)11-17(13)25)24-15-7-5-4-6-14(15)23-22(24)27/h4-11,25-26H,1-3H3,(H,23,27)
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D3R
n/an/an/a 1.03E+4n/an/an/an/an/a



D3R



Assay Description
ITC


D3R 408: (2016)


BindingDB Entry DOI: 10.7270/Q2VX0FC0
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))
BDBM225739
PNG
(hsp90_34)
Show SMILES Oc1cc(O)c(cc1-c1cccnc1O)-n1c2ccccc2[nH]c1=O
Show InChI InChI=1S/C18H13N3O4/c22-15-9-16(23)14(8-11(15)10-4-3-7-19-17(10)24)21-13-6-2-1-5-12(13)20-18(21)25/h1-9,22-23H,(H,19,24)(H,20,25)
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D3R
n/an/an/a 9.48E+4n/an/an/an/an/a



D3R



Assay Description
Thermofluor Assay


D3R 408: (2016)


BindingDB Entry DOI: 10.7270/Q2VX0FC0
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))
BDBM225739
PNG
(hsp90_34)
Show SMILES Oc1cc(O)c(cc1-c1cccnc1O)-n1c2ccccc2[nH]c1=O
Show InChI InChI=1S/C18H13N3O4/c22-15-9-16(23)14(8-11(15)10-4-3-7-19-17(10)24)21-13-6-2-1-5-12(13)20-18(21)25/h1-9,22-23H,(H,19,24)(H,20,25)
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D3R
n/an/an/a 5.40E+4n/an/an/an/an/a



D3R



Assay Description
ITC


D3R 408: (2016)


BindingDB Entry DOI: 10.7270/Q2VX0FC0
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))
BDBM225740
PNG
(hsp90_35)
Show SMILES CC1c2cc(c(O)cc2OC1(C)C)-n1c2ccccc2[nH]c1=O
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D3R
n/an/an/a>1.00E+5n/an/an/an/an/a



D3R



Assay Description
Thermofluor Assay


D3R 408: (2016)


BindingDB Entry DOI: 10.7270/Q2VX0FC0
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))
BDBM225743
PNG
(hsp90_38)
Show SMILES CC(C)c1ccc(cc1)S(=O)(=O)NCc1ccc2n(-c3cc(Cl)c(O)cc3O)c(=O)[nH]c2c1
Show InChI InChI=1S/C23H22ClN3O5S/c1-13(2)15-4-6-16(7-5-15)33(31,32)25-12-14-3-8-19-18(9-14)26-23(30)27(19)20-10-17(24)21(28)11-22(20)29/h3-11,13,25,28-29H,12H2,1-2H3,(H,26,30)
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D3R
n/an/an/a 225n/an/an/an/an/a



D3R



Assay Description
Thermofluor Assay


D3R 408: (2016)


BindingDB Entry DOI: 10.7270/Q2VX0FC0
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))
BDBM225743
PNG
(hsp90_38)
Show SMILES CC(C)c1ccc(cc1)S(=O)(=O)NCc1ccc2n(-c3cc(Cl)c(O)cc3O)c(=O)[nH]c2c1
Show InChI InChI=1S/C23H22ClN3O5S/c1-13(2)15-4-6-16(7-5-15)33(31,32)25-12-14-3-8-19-18(9-14)26-23(30)27(19)20-10-17(24)21(28)11-22(20)29/h3-11,13,25,28-29H,12H2,1-2H3,(H,26,30)
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D3R
n/an/an/a 115n/an/an/an/an/a



D3R



Assay Description
ITC


D3R 408: (2016)


BindingDB Entry DOI: 10.7270/Q2VX0FC0
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))
BDBM225744
PNG
(hsp90_40)
Show SMILES CCc1cc(c(O)cc1O)-n1c2ccccc2[nH]c1=O
Show InChI InChI=1S/C15H14N2O3/c1-2-9-7-12(14(19)8-13(9)18)17-11-6-4-3-5-10(11)16-15(17)20/h3-8,18-19H,2H2,1H3,(H,16,20)
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D3R
n/an/an/a 165n/an/an/an/an/a



D3R



Assay Description
Thermofluor Assay


D3R 408: (2016)


BindingDB Entry DOI: 10.7270/Q2VX0FC0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Heat shock protein HSP 90-beta


(Homo sapiens (Human))
BDBM225744
PNG
(hsp90_40)
Show SMILES CCc1cc(c(O)cc1O)-n1c2ccccc2[nH]c1=O
Show InChI InChI=1S/C15H14N2O3/c1-2-9-7-12(14(19)8-13(9)18)17-11-6-4-3-5-10(11)16-15(17)20/h3-8,18-19H,2H2,1H3,(H,16,20)
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D3R
n/an/an/a 69n/an/an/an/an/a



D3R



Assay Description
ITC


D3R 408: (2016)


BindingDB Entry DOI: 10.7270/Q2VX0FC0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Heat shock protein HSP 90-beta


(Homo sapiens (Human))
BDBM225746
PNG
(hsp90_43)
Show SMILES Oc1cc(O)c(cc1Cl)-n1c2ccc(CNS(=O)(=O)c3ccccc3O)cc2[nH]c1=O
Show InChI InChI=1S/C20H16ClN3O6S/c21-12-8-15(18(27)9-17(12)26)24-14-6-5-11(7-13(14)23-20(24)28)10-22-31(29,30)19-4-2-1-3-16(19)25/h1-9,22,25-27H,10H2,(H,23,28)
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D3R
n/an/an/a 172n/an/an/an/an/a



D3R



Assay Description
Thermofluor Assay


D3R 408: (2016)


BindingDB Entry DOI: 10.7270/Q2VX0FC0
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))
BDBM225746
PNG
(hsp90_43)
Show SMILES Oc1cc(O)c(cc1Cl)-n1c2ccc(CNS(=O)(=O)c3ccccc3O)cc2[nH]c1=O
Show InChI InChI=1S/C20H16ClN3O6S/c21-12-8-15(18(27)9-17(12)26)24-14-6-5-11(7-13(14)23-20(24)28)10-22-31(29,30)19-4-2-1-3-16(19)25/h1-9,22,25-27H,10H2,(H,23,28)
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D3R
n/an/an/a 10.7n/an/an/an/an/a



D3R



Assay Description
ITC


D3R 408: (2016)


BindingDB Entry DOI: 10.7270/Q2VX0FC0
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))
BDBM225747
PNG
(hsp90_44)
Show SMILES Oc1cc(O)c(cc1Cl)-n1c2ccc(CNS(=O)(=O)c3cccnc3)cc2[nH]c1=O
Show InChI InChI=1S/C19H15ClN4O5S/c20-13-7-16(18(26)8-17(13)25)24-15-4-3-11(6-14(15)23-19(24)27)9-22-30(28,29)12-2-1-5-21-10-12/h1-8,10,22,25-26H,9H2,(H,23,27)
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D3R
n/an/an/a 376n/an/an/an/an/a



D3R



Assay Description
Thermofluor Assay


D3R 408: (2016)


BindingDB Entry DOI: 10.7270/Q2VX0FC0
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))
BDBM225747
PNG
(hsp90_44)
Show SMILES Oc1cc(O)c(cc1Cl)-n1c2ccc(CNS(=O)(=O)c3cccnc3)cc2[nH]c1=O
Show InChI InChI=1S/C19H15ClN4O5S/c20-13-7-16(18(26)8-17(13)25)24-15-4-3-11(6-14(15)23-19(24)27)9-22-30(28,29)12-2-1-5-21-10-12/h1-8,10,22,25-26H,9H2,(H,23,27)
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D3R
n/an/an/a 26.8n/an/an/an/an/a



D3R



Assay Description
ITC


D3R 408: (2016)


BindingDB Entry DOI: 10.7270/Q2VX0FC0
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))
BDBM225779
PNG
(hsp90_70)
Show SMILES COc1cccc(OC)c1-c1cc(C)nc(N)n1
Show InChI InChI=1S/C13H15N3O2/c1-8-7-9(16-13(14)15-8)12-10(17-2)5-4-6-11(12)18-3/h4-7H,1-3H3,(H2,14,15,16)
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D3R
n/an/an/a 2.28E+3n/an/an/an/an/a



D3R



Assay Description
Thermofluor Assay


D3R 408: (2016)


BindingDB Entry DOI: 10.7270/Q2VX0FC0
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))
BDBM225779
PNG
(hsp90_70)
Show SMILES COc1cccc(OC)c1-c1cc(C)nc(N)n1
Show InChI InChI=1S/C13H15N3O2/c1-8-7-9(16-13(14)15-8)12-10(17-2)5-4-6-11(12)18-3/h4-7H,1-3H3,(H2,14,15,16)
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D3R
n/an/an/a 1.48E+3n/an/an/an/an/a



D3R



Assay Description
ITC


D3R 408: (2016)


BindingDB Entry DOI: 10.7270/Q2VX0FC0
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))
BDBM225782
PNG
(hsp90_73)
Show SMILES Cc1cc(nc(N)n1)-c1ccc(cc1Cl)N(=O)=O
Show InChI InChI=1S/C11H9ClN4O2/c1-6-4-10(15-11(13)14-6)8-3-2-7(16(17)18)5-9(8)12/h2-5H,1H3,(H2,13,14,15)
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D3R
n/an/an/a 4.53E+3n/an/an/an/an/a



D3R



Assay Description
Thermofluor Assay


D3R 408: (2016)


BindingDB Entry DOI: 10.7270/Q2VX0FC0
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))
BDBM225782
PNG
(hsp90_73)
Show SMILES Cc1cc(nc(N)n1)-c1ccc(cc1Cl)N(=O)=O
Show InChI InChI=1S/C11H9ClN4O2/c1-6-4-10(15-11(13)14-6)8-3-2-7(16(17)18)5-9(8)12/h2-5H,1H3,(H2,13,14,15)
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D3R
n/an/an/a 393n/an/an/an/an/a



D3R



Assay Description
ITC


D3R 408: (2016)


BindingDB Entry DOI: 10.7270/Q2VX0FC0
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))
BDBM225786
PNG
(hsp90_77)
Show SMILES Nc1nc(cc(n1)-c1ccc(cc1Cl)C(F)(F)F)-c1ccc(cc1Cl)C(F)(F)F
Show InChI InChI=1S/C18H9Cl2F6N3/c19-12-5-8(17(21,22)23)1-3-10(12)14-7-15(29-16(27)28-14)11-4-2-9(6-13(11)20)18(24,25)26/h1-7H,(H2,27,28,29)
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D3R
n/an/an/a>1.00E+5n/an/an/an/an/a



D3R



Assay Description
Thermofluor Assay


D3R 408: (2016)


BindingDB Entry DOI: 10.7270/Q2VX0FC0
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))
BDBM225793
PNG
(hsp90_84)
Show SMILES COc1ccc(c(OC)c1)-c1cc(nc(N)n1)-c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C18H15Cl2N3O2/c1-24-11-4-6-13(17(8-11)25-2)16-9-15(22-18(21)23-16)12-5-3-10(19)7-14(12)20/h3-9H,1-2H3,(H2,21,22,23)
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D3R
n/an/an/a 2.65E+5n/an/an/an/an/a



D3R



Assay Description
Thermofluor Assay


D3R 408: (2016)


BindingDB Entry DOI: 10.7270/Q2VX0FC0
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))
BDBM225796
PNG
(hsp90_87)
Show SMILES Nc1nc(Cl)c(\C=N\O)c(n1)-c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C11H7Cl3N4O/c12-5-1-2-6(8(13)3-5)9-7(4-16-19)10(14)18-11(15)17-9/h1-4,19H,(H2,15,17,18)/b16-4+
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D3R
n/an/an/a 2.25E+3n/an/an/an/an/a



D3R



Assay Description
Thermofluor Assay


D3R 408: (2016)


BindingDB Entry DOI: 10.7270/Q2VX0FC0
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))
BDBM225800
PNG
(hsp90_91)
Show SMILES CCOC(=O)CO\N=C\c1c(Cl)nc(N)nc1-c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C15H13Cl3N4O3/c1-2-24-12(23)7-25-20-6-10-13(21-15(19)22-14(10)18)9-4-3-8(16)5-11(9)17/h3-6H,2,7H2,1H3,(H2,19,21,22)/b20-6+
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D3R
n/an/an/a 1.12E+4n/an/an/an/an/a



D3R



Assay Description
Thermofluor Assay


D3R 408: (2016)


BindingDB Entry DOI: 10.7270/Q2VX0FC0
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))
BDBM225804
PNG
(hsp90_95)
Show SMILES Cc1cc(nn1-c1cc(C)nc(N)n1)C(=O)NCC1COC(C)(C)O1
Show InChI InChI=1S/C16H22N6O3/c1-9-5-13(20-15(17)19-9)22-10(2)6-12(21-22)14(23)18-7-11-8-24-16(3,4)25-11/h5-6,11H,7-8H2,1-4H3,(H,18,23)(H2,17,19,20)
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D3R
n/an/an/a 9.10E+4n/an/an/an/an/a



D3R



Assay Description
Thermofluor Assay


D3R 408: (2016)


BindingDB Entry DOI: 10.7270/Q2VX0FC0
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))
BDBM225804
PNG
(hsp90_95)
Show SMILES Cc1cc(nn1-c1cc(C)nc(N)n1)C(=O)NCC1COC(C)(C)O1
Show InChI InChI=1S/C16H22N6O3/c1-9-5-13(20-15(17)19-9)22-10(2)6-12(21-22)14(23)18-7-11-8-24-16(3,4)25-11/h5-6,11H,7-8H2,1-4H3,(H,18,23)(H2,17,19,20)
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D3R
n/an/an/a 6.40E+4n/an/an/an/an/a



D3R



Assay Description
ITC


D3R 408: (2016)


BindingDB Entry DOI: 10.7270/Q2VX0FC0
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))
BDBM225831
PNG
(hsp90_120)
Show SMILES Cc1cc(CNC(=O)N2CCN(C2=O)S(C)(=O)=O)nc(N)n1
Show InChI InChI=1S/C11H16N6O4S/c1-7-5-8(15-9(12)14-7)6-13-10(18)16-3-4-17(11(16)19)22(2,20)21/h5H,3-4,6H2,1-2H3,(H,13,18)(H2,12,14,15)
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D3R
n/an/an/a>1.00E+5n/an/an/an/an/a



D3R



Assay Description
Thermofluor Assay


D3R 408: (2016)


BindingDB Entry DOI: 10.7270/Q2VX0FC0
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))
BDBM225837
PNG
(hsp90_128)
Show SMILES Cn1c2c(C(=O)c3ccccc3C2=O)[n+](C)c1CCl
Show InChI InChI=1S/C14H12ClN2O2/c1-16-10(7-15)17(2)12-11(16)13(18)8-5-3-4-6-9(8)14(12)19/h3-6H,7H2,1-2H3/q+1
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D3R
n/an/an/a>1.00E+5n/an/an/an/an/a



D3R



Assay Description
Thermofluor Assay


D3R 408: (2016)


BindingDB Entry DOI: 10.7270/Q2VX0FC0
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))
BDBM225847
PNG
(Polyhydroxy benzophenone, 8 | hsp90_138)
Show SMILES Oc1ccc(C(=O)c2ccc(O)c(O)c2O)c(O)c1
Show InChI InChI=1S/C13H10O6/c14-6-1-2-7(10(16)5-6)11(17)8-3-4-9(15)13(19)12(8)18/h1-5,14-16,18-19H
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D3R
n/an/an/a>1.00E+5n/an/an/an/an/a



D3R



Assay Description
Thermofluor Assay


D3R 408: (2016)


BindingDB Entry DOI: 10.7270/Q2VX0FC0
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))
BDBM225859
PNG
(hsp90_151)
Show SMILES CCCC(=O)c1cc(O)c(O)c(O)c1
Show InChI InChI=1S/C10H12O4/c1-2-3-7(11)6-4-8(12)10(14)9(13)5-6/h4-5,12-14H,2-3H2,1H3
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D3R
n/an/an/a>1.00E+5n/an/an/an/an/a



D3R



Assay Description
Thermofluor Assay


D3R 408: (2016)


BindingDB Entry DOI: 10.7270/Q2VX0FC0
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))
BDBM225868
PNG
(hsp90_164)
Show SMILES Oc1ccc(cc1)C(=O)c1cc(Cl)ccc1O
Show InChI InChI=1S/C13H9ClO3/c14-9-3-6-12(16)11(7-9)13(17)8-1-4-10(15)5-2-8/h1-7,15-16H
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D3R
n/an/an/a 7.51E+3n/an/an/an/an/a



D3R



Assay Description
Thermofluor Assay


D3R 408: (2016)


BindingDB Entry DOI: 10.7270/Q2VX0FC0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Heat shock protein HSP 90-beta


(Homo sapiens (Human))
BDBM225868
PNG
(hsp90_164)
Show SMILES Oc1ccc(cc1)C(=O)c1cc(Cl)ccc1O
Show InChI InChI=1S/C13H9ClO3/c14-9-3-6-12(16)11(7-9)13(17)8-1-4-10(15)5-2-8/h1-7,15-16H
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D3R
n/an/an/a 8.33E+3n/an/an/an/an/a



D3R



Assay Description
ITC


D3R 408: (2016)


BindingDB Entry DOI: 10.7270/Q2VX0FC0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Heat shock protein HSP 90-beta


(Homo sapiens (Human))
BDBM225869
PNG
(hsp90_165)
Show SMILES CC(=O)Oc1ccc(c2ccccc12)N(=O)=O
Show InChI InChI=1S/C12H9NO4/c1-8(14)17-12-7-6-11(13(15)16)9-4-2-3-5-10(9)12/h2-7H,1H3
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D3R
n/an/an/a>1.00E+5n/an/an/an/an/a



D3R



Assay Description
Thermofluor Assay


D3R 408: (2016)


BindingDB Entry DOI: 10.7270/Q2VX0FC0
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))
BDBM225874
PNG
(hsp90_171)
Show SMILES OCCOc1ccc(C(=O)c2cc(Cl)c(O)c(CNC(=O)CCl)c2)c(Cl)c1Cl
Show InChI InChI=1S/C18H15Cl4NO5/c19-7-14(25)23-8-10-5-9(6-12(20)18(10)27)17(26)11-1-2-13(28-4-3-24)16(22)15(11)21/h1-2,5-6,24,27H,3-4,7-8H2,(H,23,25)
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D3R
n/an/an/a>1.00E+5n/an/an/an/an/a



D3R



Assay Description
Thermofluor Assay


D3R 408: (2016)


BindingDB Entry DOI: 10.7270/Q2VX0FC0
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))
BDBM225875
PNG
(hsp90_174)
Show SMILES CC(=O)Oc1ccc2c(oc(C)c(Cc3ccccc3)c2=O)c1OC(C)=O
Show InChI InChI=1S/C21H18O6/c1-12-17(11-15-7-5-4-6-8-15)19(24)16-9-10-18(26-13(2)22)21(20(16)25-12)27-14(3)23/h4-10H,11H2,1-3H3
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D3R
n/an/an/a>1.00E+5n/an/an/an/an/a



D3R



Assay Description
Thermofluor Assay


D3R 408: (2016)


BindingDB Entry DOI: 10.7270/Q2VX0FC0
More data for this
Ligand-Target Pair
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