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Compile Data Set for Download or QSAR

Found 114 hits of kd data for polymerid = 1645   
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
HSP90 and hnRNPA2/B1


(Homo sapiens (Human))
BDBM50357454
PNG
(CHEMBL1917878)
Show SMILES O=C(N[C@@H]1c2ccccc2-c2c1cccc2-c1nc2ccncc2[nH]1)c1ccnc2[nH]ccc12
Show InChI InChI=1S/C27H18N6O/c34-27(18-9-13-30-25-17(18)8-12-29-25)33-24-16-5-2-1-4-15(16)23-19(24)6-3-7-20(23)26-31-21-10-11-28-14-22(21)32-26/h1-14,24H,(H,29,30)(H,31,32)(H,33,34)/t24-/m1/s1
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n/an/an/a 0.350n/an/an/an/an/a



Sanofi-Aventis Research and Development

Curated by ChEMBL


Assay Description
Binding affinity to human Hsp90beta after overnight incubation by fluorescence polarization assay


J Med Chem 54: 7206-19 (2011)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HSP90 and hnRNPA2/B1


(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/an/a 1.70n/an/an/an/an/a



Vernalis R&D Ltd.

Curated by ChEMBL


Assay Description
Binding affinity to Hsp90 nucleotide binding domain


J Med Chem 53: 7280-6 (2010)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HSP90 and hnRNPA2/B1


(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/an/a 1.70n/an/an/an/an/a



Vernalis R&D Ltd.

Curated by ChEMBL


Assay Description
Binding affinity to Hsp90 nucleotide binding domain


J Med Chem 53: 7280-6 (2010)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HSP90 and hnRNPA2/B1


(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/a 7.30n/an/an/an/an/a



Sanofi-Aventis Research and Development

Curated by ChEMBL


Assay Description
Binding affinity to human Hsp90beta after overnight incubation by fluorescence polarization assay


J Med Chem 54: 7206-19 (2011)

More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(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


Citation and Details
More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(Homo sapiens (Human))
BDBM50233854
PNG
(CHEMBL267159 | Carbamic acid (4E,10E)-(8S,9S,12S,1...)
Show SMILES CO[C@H]1CC\C=C\C(=O)Nc2cc(O)cc(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)\C=C(C)\[C@@H]1OC(N)=O)c2
Show InChI InChI=1S/C27H40N2O7/c1-16-10-19-13-20(15-21(30)14-19)29-24(31)9-7-6-8-22(34-4)26(36-27(28)33)18(3)12-17(2)25(32)23(11-16)35-5/h7,9,12-17,22-23,25-26,30,32H,6,8,10-11H2,1-5H3,(H2,28,33)(H,29,31)/b9-7+,18-12+/t16-,17+,22+,23+,25-,26+/m1/s1
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n/an/an/a 16n/an/an/an/an/a



Memorial Sloan-Kettering Cancer Center

Curated by ChEMBL


Assay Description
Binding affinity to Hsp90 in human SKBR3 cells


Bioorg Med Chem 17: 2225-35 (2009)

More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(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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n/an/an/a 26.8n/an/an/an/an/a



D3R



Assay Description
ITC


Citation and Details
More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(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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n/an/an/a 68.6n/an/an/an/an/a



D3R



Assay Description
ITC


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HSP90 and hnRNPA2/B1


(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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n/an/an/a 69n/an/an/an/an/a



D3R



Assay Description
ITC


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HSP90 and hnRNPA2/B1


(Homo sapiens (Human))
BDBM50030868
PNG
((8S,9S,12S,13R,14S,16R)-19-amino-13-hydroxy-8,14-d...)
Show SMILES CO[C@H]1CC(C)=Cc2c(N)c(O)cc(NC(=O)C(C)=CC=C[C@H](OC)[C@@H](OC(N)=O)\C(C)=C\[C@H](C)[C@H]1O)c2O
Show InChI InChI=1S/C28H39N3O8/c1-14-10-18-23(29)20(32)13-19(25(18)34)31-27(35)15(2)8-7-9-21(37-5)26(39-28(30)36)17(4)12-16(3)24(33)22(11-14)38-6/h7-10,12-13,16,21-22,24,26,32-34H,11,29H2,1-6H3,(H2,30,36)(H,31,35)/b9-7?,14-10?,15-8?,17-12+/t16-,21-,22-,24+,26-/m0/s1
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n/an/an/a 100n/an/an/an/an/a



Kosan Biosciences, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant HSP90


J Med Chem 52: 3265-73 (2009)

More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(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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n/an/an/a 115n/an/an/an/an/a



D3R



Assay Description
ITC


Citation and Details
More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(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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n/an/an/a 123n/an/an/an/an/a



D3R



Assay Description
Thermofluor Assay


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HSP90 and hnRNPA2/B1


(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
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/an/a 152n/an/an/an/an/a



University of Geneva

Curated by ChEMBL


Assay Description
Binding affinity to N-terminal FLAG-tagged human recombinant HSP90beta expressed in Escherichia coli BL21(DE3) by microscale thermophoresis assay


J Med Chem 57: 2524-35 (2014)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HSP90 and hnRNPA2/B1


(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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n/an/an/a 165n/an/an/an/an/a



D3R



Assay Description
Thermofluor Assay


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HSP90 and hnRNPA2/B1


(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


Citation and Details
More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(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)

More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(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)

More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(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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n/an/an/a 225n/an/an/an/an/a



D3R



Assay Description
Thermofluor Assay


Citation and Details
More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(Homo sapiens (Human))
BDBM50161651
PNG
(4-(1H-IMIDAZOL-4-YL)-3-(5-ETHYL-2,4-DIHYDROXY-PHEN...)
Show SMILES CCc1cc(-c2n[nH]cc2-c2c[nH]cn2)c(O)cc1O
Show InChI InChI=1S/C14H14N4O2/c1-2-8-3-9(13(20)4-12(8)19)14-10(5-17-18-14)11-6-15-7-16-11/h3-7,19-20H,2H2,1H3,(H,15,16)(H,17,18)
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n/an/an/a 280n/an/an/an/an/a



Memorial Sloan-Kettering Cancer Center

Curated by ChEMBL


Assay Description
Inhibition of Hsp90 by surface plasmon resonance assay


Bioorg Med Chem 17: 2225-35 (2009)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HSP90 and hnRNPA2/B1


(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)

More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(Homo sapiens (Human))
BDBM50249907
PNG
((4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-amino-8,13,14...)
Show SMILES CO[C@H]1CC(C)=Cc2c(N)c(O)cc(NC(=O)C(C)=CC=C[C@H](OC)[C@@H](OC(N)=O)\C(C)=C\[C@H](C)[C@H]1OC)c2O
Show InChI InChI=1S/C29H41N3O8/c1-15-11-19-24(30)21(33)14-20(25(19)34)32-28(35)16(2)9-8-10-22(37-5)27(40-29(31)36)18(4)13-17(3)26(39-7)23(12-15)38-6/h8-11,13-14,17,22-23,26-27,33-34H,12,30H2,1-7H3,(H2,31,36)(H,32,35)/b10-8?,15-11?,16-9?,18-13+/t17-,22-,23-,26+,27-/m0/s1
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n/an/an/a 320n/an/an/an/an/a



Kosan Biosciences, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant HSP90


J Med Chem 52: 3265-73 (2009)

More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(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)

More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(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)

More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(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)

More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(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


Citation and Details
More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(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


Citation and Details
More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(Homo sapiens (Human))
BDBM50249913
PNG
((8S,9S,12S,13R,14S,16R)-19-(2-(azetidin-1-yl)ethyl...)
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=CCN1CCC1
Show InChI InChI=1S/C33H48N4O8/c1-19-15-23-28(35-11-14-37-12-8-13-37)25(38)18-24(30(23)40)36-32(41)20(2)9-7-10-26(43-5)31(45-33(34)42)22(4)17-21(3)29(39)27(16-19)44-6/h7,9-11,17-19,21,26-27,29,31,38-40H,8,12-16H2,1-6H3,(H2,34,42)(H,36,41)/b10-7?,20-9?,22-17+,35-11?/t19-,21+,26+,27+,29-,31+/m1/s1
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n/an/an/a 400n/an/an/an/an/a



Kosan Biosciences, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant HSP90


J Med Chem 52: 3265-73 (2009)

More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(Homo sapiens (Human))
BDBM50249915
PNG
((8S,9S,12S,13R,14S,16R)-13-hydroxy-8,14-dimethoxy-...)
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=CCN1CCCC1
Show InChI InChI=1S/C34H50N4O8/c1-20-16-24-29(36-12-15-38-13-7-8-14-38)26(39)19-25(31(24)41)37-33(42)21(2)10-9-11-27(44-5)32(46-34(35)43)23(4)18-22(3)30(40)28(17-20)45-6/h9-12,18-20,22,27-28,30,32,39-41H,7-8,13-17H2,1-6H3,(H2,35,43)(H,37,42)/b11-9?,21-10?,23-18+,36-12?/t20-,22+,27+,28+,30-,32+/m1/s1
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n/an/an/a 400n/an/an/an/an/a



Kosan Biosciences, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant HSP90


J Med Chem 52: 3265-73 (2009)

More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(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)

More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(Homo sapiens (Human))
BDBM50249860
PNG
(11-O-methylgeldanamycin | CHEMBL492811)
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]1OC)cc(O)c2OC
Show InChI InChI=1S/C30H42N2O9/c1-16-12-20-25(34)21(15-22(33)28(20)40-8)32-29(35)17(2)10-9-11-23(37-5)27(41-30(31)36)19(4)14-18(3)26(39-7)24(13-16)38-6/h9-12,14-15,18,23-24,26-27,33-34H,13H2,1-8H3,(H2,31,36)(H,32,35)/b11-9?,16-12?,17-10?,19-14+/t18-,23-,24-,26+,27-/m0/s1
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n/an/an/a 490n/an/an/an/an/a



Kosan Biosciences, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant HSP90


J Med Chem 52: 3265-73 (2009)

More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(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)

More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(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)

More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(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)

More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(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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n/an/an/a 670n/an/an/an/an/a



Kosan Biosciences, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant HSP90


J Med Chem 52: 3265-73 (2009)

More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(Homo sapiens (Human))
BDBM50161650
PNG
(4-(1,3-BENZODIOXOL-5-YL)-5-(5-ETHYL-2,4-DIHYDROXYP...)
Show SMILES CCc1cc(-c2n[nH]c(C(O)=O)c2-c2ccc3OCOc3c2)c(O)cc1O
Show InChI InChI=1S/C19H16N2O6/c1-2-9-5-11(13(23)7-12(9)22)17-16(18(19(24)25)21-20-17)10-3-4-14-15(6-10)27-8-26-14/h3-7,22-23H,2,8H2,1H3,(H,20,21)(H,24,25)
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n/an/an/a 680n/an/an/an/an/a



Memorial Sloan-Kettering Cancer Center

Curated by ChEMBL


Assay Description
Inhibition of Hsp90 by surface plasmon resonance assay


Bioorg Med Chem 17: 2225-35 (2009)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HSP90 and hnRNPA2/B1


(Homo sapiens (Human))
BDBM50249917
PNG
((8S,9S,12S,13R,14S,16R)-19-(2-(1H-imidazol-4-yl)et...)
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=CCc1cnc[nH]1
Show InChI InChI=1S/C33H45N5O8/c1-18-12-23-28(36-11-10-22-16-35-17-37-22)25(39)15-24(30(23)41)38-32(42)19(2)8-7-9-26(44-5)31(46-33(34)43)21(4)14-20(3)29(40)27(13-18)45-6/h7-9,11,14-18,20,26-27,29,31,39-41H,10,12-13H2,1-6H3,(H2,34,43)(H,35,37)(H,38,42)/b9-7?,19-8?,21-14+,36-11?/t18-,20+,26+,27+,29-,31+/m1/s1
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n/an/an/a 800n/an/an/an/an/a



Kosan Biosciences, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant HSP90


J Med Chem 52: 3265-73 (2009)

More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(Homo sapiens (Human))
BDBM50030841
PNG
((8S,9S,12S,13R,14S,16R)-19-(2-fluoroethylamino)-13...)
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=CCF
Show InChI InChI=1S/C30H42FN3O8/c1-16-12-20-25(33-11-10-31)22(35)15-21(27(20)37)34-29(38)17(2)8-7-9-23(40-5)28(42-30(32)39)19(4)14-18(3)26(36)24(13-16)41-6/h7-9,11,14-16,18,23-24,26,28,35-37H,10,12-13H2,1-6H3,(H2,32,39)(H,34,38)/b9-7?,17-8?,19-14+,33-11?/t16-,18+,23+,24+,26-,28+/m1/s1
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n/an/an/a 800n/an/an/an/an/a



Kosan Biosciences, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant HSP90


J Med Chem 52: 3265-73 (2009)

More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(Homo sapiens (Human))
BDBM50249912
PNG
(11-O-Methyl-17-[2-(dimethylamino)ethyl]amino-17-de...)
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]1OC)cc(O)c2N=CCN(C)C
Show InChI InChI=1S/C33H50N4O8/c1-19-15-23-28(35-13-14-37(5)6)25(38)18-24(29(23)39)36-32(40)20(2)11-10-12-26(42-7)31(45-33(34)41)22(4)17-21(3)30(44-9)27(16-19)43-8/h10-13,17-19,21,26-27,30-31,38-39H,14-16H2,1-9H3,(H2,34,41)(H,36,40)/b12-10?,20-11?,22-17+,35-13?/t19-,21+,26+,27+,30-,31+/m1/s1
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n/an/an/a 800n/an/an/an/an/a



Kosan Biosciences, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant HSP90


J Med Chem 52: 3265-73 (2009)

More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(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)

More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(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


Citation and Details
More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(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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Article
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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)

More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(Homo sapiens (Human))
BDBM50249916
PNG
((8S,9S,12S,13R,14S,16R)-8,13,14-trimethoxy-4,10,12...)
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]1OC)cc(O)c2N=CCN1CCCC1
Show InChI InChI=1S/C35H52N4O8/c1-21-17-25-30(37-13-16-39-14-8-9-15-39)27(40)20-26(31(25)41)38-34(42)22(2)11-10-12-28(44-5)33(47-35(36)43)24(4)19-23(3)32(46-7)29(18-21)45-6/h10-13,19-21,23,28-29,32-33,40-41H,8-9,14-18H2,1-7H3,(H2,36,43)(H,38,42)/b12-10?,22-11?,24-19+,37-13?/t21-,23+,28+,29+,32-,33+/m1/s1
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n/an/an/a 1.00E+3n/an/an/an/an/a



Kosan Biosciences, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant HSP90


J Med Chem 52: 3265-73 (2009)

More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(Homo sapiens (Human))
BDBM50249914
PNG
((8S,9S,12S,13R,14S,16R)-19-(2-(azetidin-1-yl)ethyl...)
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]1OC)cc(O)c2N=CCN1CCC1
Show InChI InChI=1S/C34H50N4O8/c1-20-16-24-29(36-12-15-38-13-9-14-38)26(39)19-25(30(24)40)37-33(41)21(2)10-8-11-27(43-5)32(46-34(35)42)23(4)18-22(3)31(45-7)28(17-20)44-6/h8,10-12,18-20,22,27-28,31-32,39-40H,9,13-17H2,1-7H3,(H2,35,42)(H,37,41)/b11-8?,21-10?,23-18+,36-12?/t20-,22+,27+,28+,31-,32+/m1/s1
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n/an/an/a 1.00E+3n/an/an/an/an/a



Kosan Biosciences, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant HSP90


J Med Chem 52: 3265-73 (2009)

More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(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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n/an/an/a 1.00E+3n/an/an/an/an/a



San Diego State University

Curated by ChEMBL


Assay Description
Binding affinity to Hsp90 N-domain


Bioorg Med Chem Lett 21: 7068-71 (2011)

More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(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/a 1.30E+3n/an/an/an/an/a



Kosan Biosciences, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant HSP90


J Med Chem 52: 3265-73 (2009)

More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(Homo sapiens (Human))
BDBM50030864
PNG
((8S,9S,12S,13R,14S,16R)-19-(azetidin-1-yl)-13-hydr...)
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)c2N1CCC1
Show InChI InChI=1S/C31H43N3O8/c1-17-13-21-26(34-11-8-12-34)23(35)16-22(28(21)37)33-30(38)18(2)9-7-10-24(40-5)29(42-31(32)39)20(4)15-19(3)27(36)25(14-17)41-6/h7,9-10,13,15-16,19,24-25,27,29,35-37H,8,11-12,14H2,1-6H3,(H2,32,39)(H,33,38)/b10-7?,17-13?,18-9?,20-15+/t19-,24-,25-,27+,29-/m0/s1
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n/an/an/a 1.40E+3n/an/an/an/an/a



Kosan Biosciences, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant HSP90


J Med Chem 52: 3265-73 (2009)

More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(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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n/an/an/a 1.48E+3n/an/an/an/an/a



D3R



Assay Description
ITC


Citation and Details
More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(Homo sapiens (Human))
BDBM50249936
PNG
((8S,9S,12S,14S,16R)-19-(2-(dimethylamino)ethylamin...)
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)C1=O)cc(O)c2N=CCN(C)C
Show InChI InChI=1S/C32H46N4O8/c1-18-14-22-27(34-12-13-36(5)6)24(37)17-23(29(22)39)35-31(40)19(2)10-9-11-25(42-7)30(44-32(33)41)21(4)16-20(3)28(38)26(15-18)43-8/h9-12,16-18,20,25-26,30,37,39H,13-15H2,1-8H3,(H2,33,41)(H,35,40)/b11-9?,19-10?,21-16+,34-12?/t18-,20+,25+,26+,30+/m1/s1
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n/an/an/a 1.80E+3n/an/an/an/an/a



Kosan Biosciences, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant HSP90


J Med Chem 52: 3265-73 (2009)

More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(Homo sapiens (Human))
BDBM50249918
PNG
((8S,9S,12S,13R,14S,16R)-19-(2-(1H-imidazol-4-yl)et...)
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]1OC)cc(O)c2N=CCc1cnc[nH]1
Show InChI InChI=1S/C34H47N5O8/c1-19-13-24-29(37-12-11-23-17-36-18-38-23)26(40)16-25(30(24)41)39-33(42)20(2)9-8-10-27(44-5)32(47-34(35)43)22(4)15-21(3)31(46-7)28(14-19)45-6/h8-10,12,15-19,21,27-28,31-32,40-41H,11,13-14H2,1-7H3,(H2,35,43)(H,36,38)(H,39,42)/b10-8?,20-9?,22-15+,37-12?/t19-,21+,27+,28+,31-,32+/m1/s1
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n/an/an/a 2.00E+3n/an/an/an/an/a



Kosan Biosciences, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant HSP90


J Med Chem 52: 3265-73 (2009)

More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(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


Citation and Details
More data for this
Ligand-Target Pair
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