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32 similar compounds to monomer 50150161

Compile data set for download or QSAR
Wt: 560.6
BDBM20732
Wt: 585.6
BDBM50030864
Wt: 545.6
BDBM50030868
Wt: 583.6
BDBM50030912
Wt: 853.9
BDBM50150156
Wt: 761.9
BDBM50150157
Wt: 617.6
BDBM50150158
Wt: 645.7
BDBM50150160
Wt: 830.0
BDBM50150162
Wt: 655.7
BDBM50150164
Wt: 615.6
BDBM50150165
Wt: 679.7
BDBM50150166
Wt: 679.7
BDBM50150167
Wt: 628.7
BDBM50150169
Wt: 698.2
BDBM50150170
Displayed 1 to 15 (of 32 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 67 hits for monomerid = 20732,50030864,50030868,50030912,50150156,50150157,50150158,50150160,50150162,50150164,50150165,50150166,50150167,50150169,50150170   
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))
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=1/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-/s2
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3n/an/an/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Binding affinity to HSP90 under reducing conditions in presence of TECP


J Med Chem 53: 3-17 (2010)


Article DOI: 10.1021/jm9004708
BindingDB Entry DOI: 10.7270/Q2GM889J
More data for this
Ligand-Target Pair
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=1/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-/s2
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21n/an/an/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Binding affinity to HSP90 under non-reducing conditions in absence of TECP


J Med Chem 53: 3-17 (2010)


Article DOI: 10.1021/jm9004708
BindingDB Entry DOI: 10.7270/Q2GM889J
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(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=1/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-/s2
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n/an/a 20n/an/an/an/a7.322



Wyeth Research



Assay Description
Compounds were assayed over a threefold dilution series in a 96-well plate format to determine IC50 values. The reaction was allowed to proceed with ...


J Med Chem 51: 373-5 (2008)


Article DOI: 10.1021/jm701385c
BindingDB Entry DOI: 10.7270/Q2G44NKB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Heat Shock Protein 90 (Hsp90)


(Homo sapiens (Human))
BDBM50150156
PNG
(CHEMBL434826 | Carbamic acid (4E,6Z,10E)-(8S,9S,12...)
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)c2NC(=O)c1ccc(CN2CCN(CC2)c2ccc(OC)cc2)cc1
Show InChI InChI=1S/C47H59N5O10/c1-28-23-36-41(50-46(57)33-13-11-32(12-14-33)27-51-19-21-52(22-20-51)34-15-17-35(59-5)18-16-34)38(53)26-37(43(36)55)49-45(56)29(2)9-8-10-39(60-6)44(62-47(48)58)31(4)25-30(3)42(54)40(24-28)61-7/h8-18,23,25-26,30,39-40,42,44,53-55H,19-22,24,27H2,1-7H3,(H2,48,58)(H,49,56)(H,50,57)/b10-8-,28-23+,29-9+,31-25+/t30-,39-,40-,42+,44-/m0/s1
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n/an/a 220n/an/an/an/an/an/a



Conforma Therapeutics Corporation

Curated by ChEMBL


Assay Description
Inhibition of human epidermal growth factor 2 (Her-2) degredation in MCF-7 cells


J Med Chem 47: 3865-73 (2004)


Article DOI: 10.1021/jm0306125
BindingDB Entry DOI: 10.7270/Q2NC60N3
More data for this
Ligand-Target Pair
Heat Shock Protein 90 (Hsp90)


(Homo sapiens (Human))
BDBM50150157
PNG
(CHEMBL436002 | Carbamic acid (4E,6Z,10E)-(8S,9S,12...)
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)c2NC(=O)c1ccc(CN2CCN(C)CC2)cc1
Show InChI InChI=1S/C41H55N5O9/c1-24-19-30-35(44-40(51)29-13-11-28(12-14-29)23-46-17-15-45(5)16-18-46)32(47)22-31(37(30)49)43-39(50)25(2)9-8-10-33(53-6)38(55-41(42)52)27(4)21-26(3)36(48)34(20-24)54-7/h8-14,19,21-22,26,33-34,36,38,47-49H,15-18,20,23H2,1-7H3,(H2,42,52)(H,43,50)(H,44,51)/b10-8-,24-19+,25-9+,27-21+/t26-,33-,34-,36+,38-/m0/s1
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n/an/a 120n/an/an/an/an/an/a



Conforma Therapeutics Corporation

Curated by ChEMBL


Assay Description
Concentration of test compound required for half-maximal inhibition of binding of Heat shock 90 KD protein by MCF-7 cell lysate assay


J Med Chem 47: 3865-73 (2004)


Article DOI: 10.1021/jm0306125
BindingDB Entry DOI: 10.7270/Q2NC60N3
More data for this
Ligand-Target Pair
Heat Shock Protein 90 (Hsp90)


(Homo sapiens (Human))
BDBM50150158
PNG
(CHEMBL340876 | Carbamic acid (4E,6Z,10E)-(8S,9S,12...)
Show SMILES CCOC(=O)Nc1c(O)cc2NC(=O)C(C)=CC=C[C@H](OC)[C@@H](OC(N)=O)\C(C)=C\[C@H](C)[C@@H](O)[C@H](CC(C)=Cc1c2O)OC
Show InChI InChI=1S/C31H43N3O10/c1-8-43-31(40)34-25-20-12-16(2)13-24(42-7)26(36)18(4)14-19(5)28(44-30(32)39)23(41-6)11-9-10-17(3)29(38)33-21(27(20)37)15-22(25)35/h9-12,14-15,18,23-24,26,28,35-37H,8,13H2,1-7H3,(H2,32,39)(H,33,38)(H,34,40)/b11-9-,16-12+,17-10+,19-14+/t18-,23-,24-,26+,28-/m0/s1
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n/an/a 3.00E+3n/an/an/an/an/an/a



Conforma Therapeutics Corporation

Curated by ChEMBL


Assay Description
Concentration required to inhibit biotin-GM binding to recombinant heat shock protein 90(rHsp90)


J Med Chem 47: 3865-73 (2004)


Article DOI: 10.1021/jm0306125
BindingDB Entry DOI: 10.7270/Q2NC60N3
More data for this
Ligand-Target Pair
Heat Shock Protein 90 (Hsp90)


(Homo sapiens (Human))
BDBM50150160
PNG
(CHEMBL338481 | Carbamic acid (4E,6Z,10E)-(8S,9S,12...)
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)c2NC(=O)OCC(C)C
Show InChI InChI=1S/C33H47N3O10/c1-17(2)16-45-33(42)36-27-22-12-18(3)13-26(44-8)28(38)20(5)14-21(6)30(46-32(34)41)25(43-7)11-9-10-19(4)31(40)35-23(29(22)39)15-24(27)37/h9-12,14-15,17,20,25-26,28,30,37-39H,13,16H2,1-8H3,(H2,34,41)(H,35,40)(H,36,42)/b11-9-,18-12+,19-10+,21-14+/t20-,25-,26-,28+,30-/m0/s1
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n/an/a 3n/an/an/an/an/an/a



Conforma Therapeutics Corporation

Curated by ChEMBL


Assay Description
Concentration of test compound required for inhibition of binding of rHsp90 in MCF-7 cell lysate


J Med Chem 47: 3865-73 (2004)


Article DOI: 10.1021/jm0306125
BindingDB Entry DOI: 10.7270/Q2NC60N3
More data for this
Ligand-Target Pair
Heat Shock Protein 90 (Hsp90)


(Homo sapiens (Human))
BDBM50150164
PNG
(CHEMBL436584 | Carbamic acid (4E,6Z,10E)-(8S,9S,12...)
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)c2NC(=O)c1cccs1
Show InChI InChI=1S/C33H41N3O9S/c1-17-13-21-27(36-32(41)26-11-8-12-46-26)23(37)16-22(29(21)39)35-31(40)18(2)9-7-10-24(43-5)30(45-33(34)42)20(4)15-19(3)28(38)25(14-17)44-6/h7-13,15-16,19,24-25,28,30,37-39H,14H2,1-6H3,(H2,34,42)(H,35,40)(H,36,41)/b10-7-,17-13+,18-9+,20-15+/t19-,24-,25-,28+,30-/m0/s1
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n/an/a 400n/an/an/an/an/an/a



Conforma Therapeutics Corporation

Curated by ChEMBL


Assay Description
Inhibition of human epidermal growth factor 2 (Her-2) degredation in MCF-7 cells


J Med Chem 47: 3865-73 (2004)


Article DOI: 10.1021/jm0306125
BindingDB Entry DOI: 10.7270/Q2NC60N3
More data for this
Ligand-Target Pair
Heat Shock Protein 90 (Hsp90)


(Homo sapiens (Human))
BDBM50150156
PNG
(CHEMBL434826 | Carbamic acid (4E,6Z,10E)-(8S,9S,12...)
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)c2NC(=O)c1ccc(CN2CCN(CC2)c2ccc(OC)cc2)cc1
Show InChI InChI=1S/C47H59N5O10/c1-28-23-36-41(50-46(57)33-13-11-32(12-14-33)27-51-19-21-52(22-20-51)34-15-17-35(59-5)18-16-34)38(53)26-37(43(36)55)49-45(56)29(2)9-8-10-39(60-6)44(62-47(48)58)31(4)25-30(3)42(54)40(24-28)61-7/h8-18,23,25-26,30,39-40,42,44,53-55H,19-22,24,27H2,1-7H3,(H2,48,58)(H,49,56)(H,50,57)/b10-8-,28-23+,29-9+,31-25+/t30-,39-,40-,42+,44-/m0/s1
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n/an/a 1.50E+3n/an/an/an/an/an/a



Conforma Therapeutics Corporation

Curated by ChEMBL


Assay Description
Concentration required to inhbit Bis-ANS activity by recombinant heat shock protein 90 (rHSP90) conformational assay


J Med Chem 47: 3865-73 (2004)


Article DOI: 10.1021/jm0306125
BindingDB Entry DOI: 10.7270/Q2NC60N3
More data for this
Ligand-Target Pair
Heat Shock Protein 90 (Hsp90)


(Homo sapiens (Human))
BDBM50150162
PNG
(CHEMBL127088 | Carbamic acid (4E,6Z,10E)-(8S,9S,12...)
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)c2NC(=O)c1ccc(CN2CCN(CC2)C2CCCCC2)cc1
Show InChI InChI=1S/C46H63N5O9/c1-28-23-35-40(49-45(56)33-17-15-32(16-18-33)27-50-19-21-51(22-20-50)34-12-8-7-9-13-34)37(52)26-36(42(35)54)48-44(55)29(2)11-10-14-38(58-5)43(60-46(47)57)31(4)25-30(3)41(53)39(24-28)59-6/h10-11,14-18,23,25-26,30,34,38-39,41,43,52-54H,7-9,12-13,19-22,24,27H2,1-6H3,(H2,47,57)(H,48,55)(H,49,56)/b14-10-,28-23+,29-11+,31-25+/t30-,38-,39-,41+,43-/m0/s1
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n/an/a 5.80E+3n/an/an/an/an/an/a



Conforma Therapeutics Corporation

Curated by ChEMBL


Assay Description
Concentration required to inhbit Bis-ANS activity by recombinant heat shock protein 90 (rHSP90) conformational assay


J Med Chem 47: 3865-73 (2004)


Article DOI: 10.1021/jm0306125
BindingDB Entry DOI: 10.7270/Q2NC60N3
More data for this
Ligand-Target Pair
Heat Shock Protein 90 (Hsp90)


(Homo sapiens (Human))
BDBM50150158
PNG
(CHEMBL340876 | Carbamic acid (4E,6Z,10E)-(8S,9S,12...)
Show SMILES CCOC(=O)Nc1c(O)cc2NC(=O)C(C)=CC=C[C@H](OC)[C@@H](OC(N)=O)\C(C)=C\[C@H](C)[C@@H](O)[C@H](CC(C)=Cc1c2O)OC
Show InChI InChI=1S/C31H43N3O10/c1-8-43-31(40)34-25-20-12-16(2)13-24(42-7)26(36)18(4)14-19(5)28(44-30(32)39)23(41-6)11-9-10-17(3)29(38)33-21(27(20)37)15-22(25)35/h9-12,14-15,18,23-24,26,28,35-37H,8,13H2,1-7H3,(H2,32,39)(H,33,38)(H,34,40)/b11-9-,16-12+,17-10+,19-14+/t18-,23-,24-,26+,28-/m0/s1
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n/an/a 3.00E+3n/an/an/an/an/an/a



Conforma Therapeutics Corporation

Curated by ChEMBL


Assay Description
Concentration required to inhbit Bis-ANS activity by recombinant heat shock protein 90 (rHSP90) conformational assay


J Med Chem 47: 3865-73 (2004)


Article DOI: 10.1021/jm0306125
BindingDB Entry DOI: 10.7270/Q2NC60N3
More data for this
Ligand-Target Pair
Heat Shock Protein 90 (Hsp90)


(Homo sapiens (Human))
BDBM50150165
PNG
(CHEMBL126862 | Carbamic acid (4E,6Z,10E)-(8S,9S,12...)
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)c2NC(=O)C(C)=O
Show InChI InChI=1S/C31H41N3O10/c1-15-11-20-25(34-30(40)19(5)35)22(36)14-21(27(20)38)33-29(39)16(2)9-8-10-23(42-6)28(44-31(32)41)18(4)13-17(3)26(37)24(12-15)43-7/h8-11,13-14,17,23-24,26,28,36-38H,12H2,1-7H3,(H2,32,41)(H,33,39)(H,34,40)/b10-8-,15-11+,16-9+,18-13+/t17-,23-,24-,26+,28-/m0/s1
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n/an/a 2.00E+4n/an/an/an/an/an/a



Conforma Therapeutics Corporation

Curated by ChEMBL


Assay Description
Concentration required to inhbit Bis-ANS activity by recombinant heat shock protein 90 (rHSP90) conformational assay


J Med Chem 47: 3865-73 (2004)


Article DOI: 10.1021/jm0306125
BindingDB Entry DOI: 10.7270/Q2NC60N3
More data for this
Ligand-Target Pair
Heat Shock Protein 90 (Hsp90)


(Homo sapiens (Human))
BDBM50150166
PNG
(CHEMBL339562 | Carbamic acid (4E,6Z,10E)-(8S,9S,12...)
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)c2NC(=O)c1cccc(OC)c1
Show InChI InChI=1S/C36H45N3O10/c1-19-14-25-30(39-35(44)23-11-9-12-24(17-23)46-5)27(40)18-26(32(25)42)38-34(43)20(2)10-8-13-28(47-6)33(49-36(37)45)22(4)16-21(3)31(41)29(15-19)48-7/h8-14,16-18,21,28-29,31,33,40-42H,15H2,1-7H3,(H2,37,45)(H,38,43)(H,39,44)/b13-8-,19-14+,20-10+,22-16+/t21-,28-,29-,31+,33-/m0/s1
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n/an/a 180n/an/an/an/an/an/a



Conforma Therapeutics Corporation

Curated by ChEMBL


Assay Description
Inhibition of human epidermal growth factor 2 (Her-2) degredation in MCF-7 cells


J Med Chem 47: 3865-73 (2004)


Article DOI: 10.1021/jm0306125
BindingDB Entry DOI: 10.7270/Q2NC60N3
More data for this
Ligand-Target Pair
Heat Shock Protein 90 (Hsp90)


(Homo sapiens (Human))
BDBM50150162
PNG
(CHEMBL127088 | Carbamic acid (4E,6Z,10E)-(8S,9S,12...)
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)c2NC(=O)c1ccc(CN2CCN(CC2)C2CCCCC2)cc1
Show InChI InChI=1S/C46H63N5O9/c1-28-23-35-40(49-45(56)33-17-15-32(16-18-33)27-50-19-21-51(22-20-50)34-12-8-7-9-13-34)37(52)26-36(42(35)54)48-44(55)29(2)11-10-14-38(58-5)43(60-46(47)57)31(4)25-30(3)41(53)39(24-28)59-6/h10-11,14-18,23,25-26,30,34,38-39,41,43,52-54H,7-9,12-13,19-22,24,27H2,1-6H3,(H2,47,57)(H,48,55)(H,49,56)/b14-10-,28-23+,29-11+,31-25+/t30-,38-,39-,41+,43-/m0/s1
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n/an/a 5.50E+3n/an/an/an/an/an/a



Conforma Therapeutics Corporation

Curated by ChEMBL


Assay Description
Concentration required to inhibit biotin-GM binding to recombinant heat shock protein 90(rHsp90)


J Med Chem 47: 3865-73 (2004)


Article DOI: 10.1021/jm0306125
BindingDB Entry DOI: 10.7270/Q2NC60N3
More data for this
Ligand-Target Pair
Heat Shock Protein 90 (Hsp90)


(Homo sapiens (Human))
BDBM50150167
PNG
(CHEMBL129334 | Carbamic acid (4E,6Z,10E)-(8S,9S,12...)
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)c2NC(=O)c1ccccc1OC
Show InChI InChI=1S/C36H45N3O10/c1-19-15-24-30(39-35(44)23-12-8-9-13-27(23)46-5)26(40)18-25(32(24)42)38-34(43)20(2)11-10-14-28(47-6)33(49-36(37)45)22(4)17-21(3)31(41)29(16-19)48-7/h8-15,17-18,21,28-29,31,33,40-42H,16H2,1-7H3,(H2,37,45)(H,38,43)(H,39,44)/b14-10-,19-15+,20-11+,22-17+/t21-,28-,29-,31+,33-/m0/s1
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n/an/a 180n/an/an/an/an/an/a



Conforma Therapeutics Corporation

Curated by ChEMBL


Assay Description
Inhibition of human epidermal growth factor 2 (Her-2) degredation in MCF-7 cells


J Med Chem 47: 3865-73 (2004)


Article DOI: 10.1021/jm0306125
BindingDB Entry DOI: 10.7270/Q2NC60N3
More data for this
Ligand-Target Pair
Heat Shock Protein 90 (Hsp90)


(Homo sapiens (Human))
BDBM50150170
PNG
(CHEMBL340667 | Carbamic acid (4E,6Z,10E)-(8S,9S,12...)
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)c2NC(=O)c1cccc(CCl)c1
Show InChI InChI=1S/C36H44ClN3O9/c1-19-13-25-30(40-35(45)24-11-8-10-23(16-24)18-37)27(41)17-26(32(25)43)39-34(44)20(2)9-7-12-28(47-5)33(49-36(38)46)22(4)15-21(3)31(42)29(14-19)48-6/h7-13,15-17,21,28-29,31,33,41-43H,14,18H2,1-6H3,(H2,38,46)(H,39,44)(H,40,45)/b12-7-,19-13+,20-9+,22-15+/t21-,28-,29-,31+,33-/m0/s1
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n/an/a 1.00E+4n/an/an/an/an/an/a



Conforma Therapeutics Corporation

Curated by ChEMBL


Assay Description
Concentration required to inhbit Bis-ANS activity by recombinant heat shock protein 90 (rHSP90) conformational assay


J Med Chem 47: 3865-73 (2004)


Article DOI: 10.1021/jm0306125
BindingDB Entry DOI: 10.7270/Q2NC60N3
More data for this
Ligand-Target Pair
Heat Shock Protein 90 (Hsp90)


(Homo sapiens (Human))
BDBM50150169
PNG
(CHEMBL338255 | Carbamic acid (4E,6Z,10E)-(8S,9S,12...)
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)c2NC(=O)NCC=C
Show InChI InChI=1S/C32H44N4O9/c1-8-12-34-32(42)36-26-21-13-17(2)14-25(44-7)27(38)19(4)15-20(5)29(45-31(33)41)24(43-6)11-9-10-18(3)30(40)35-22(28(21)39)16-23(26)37/h8-11,13,15-16,19,24-25,27,29,37-39H,1,12,14H2,2-7H3,(H2,33,41)(H,35,40)(H2,34,36,42)/b11-9-,17-13+,18-10+,20-15+/t19-,24-,25-,27+,29-/m0/s1
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n/an/a 3.50E+4n/an/an/an/an/an/a



Conforma Therapeutics Corporation

Curated by ChEMBL


Assay Description
Concentration required to inhibit biotin-GM binding to recombinant heat shock protein 90(rHsp90)


J Med Chem 47: 3865-73 (2004)


Article DOI: 10.1021/jm0306125
BindingDB Entry DOI: 10.7270/Q2NC60N3
More data for this
Ligand-Target Pair
Heat Shock Protein 90 (Hsp90)


(Homo sapiens (Human))
BDBM50150157
PNG
(CHEMBL436002 | Carbamic acid (4E,6Z,10E)-(8S,9S,12...)
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)c2NC(=O)c1ccc(CN2CCN(C)CC2)cc1
Show InChI InChI=1S/C41H55N5O9/c1-24-19-30-35(44-40(51)29-13-11-28(12-14-29)23-46-17-15-45(5)16-18-46)32(47)22-31(37(30)49)43-39(50)25(2)9-8-10-33(53-6)38(55-41(42)52)27(4)21-26(3)36(48)34(20-24)54-7/h8-14,19,21-22,26,33-34,36,38,47-49H,15-18,20,23H2,1-7H3,(H2,42,52)(H,43,50)(H,44,51)/b10-8-,24-19+,25-9+,27-21+/t26-,33-,34-,36+,38-/m0/s1
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n/an/a 8.00E+3n/an/an/an/an/an/a



Conforma Therapeutics Corporation

Curated by ChEMBL


Assay Description
Concentration required to inhbit Bis-ANS activity by recombinant heat shock protein 90 (rHSP90) conformational assay


J Med Chem 47: 3865-73 (2004)


Article DOI: 10.1021/jm0306125
BindingDB Entry DOI: 10.7270/Q2NC60N3
More data for this
Ligand-Target Pair
Heat Shock Protein 90 (Hsp90)


(Homo sapiens (Human))
BDBM50150160
PNG
(CHEMBL338481 | Carbamic acid (4E,6Z,10E)-(8S,9S,12...)
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)c2NC(=O)OCC(C)C
Show InChI InChI=1S/C33H47N3O10/c1-17(2)16-45-33(42)36-27-22-12-18(3)13-26(44-8)28(38)20(5)14-21(6)30(46-32(34)41)25(43-7)11-9-10-19(4)31(40)35-23(29(22)39)15-24(27)37/h9-12,14-15,17,20,25-26,28,30,37-39H,13,16H2,1-8H3,(H2,34,41)(H,35,40)(H,36,42)/b11-9-,18-12+,19-10+,21-14+/t20-,25-,26-,28+,30-/m0/s1
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n/an/a 4.00E+3n/an/an/an/an/an/a



Conforma Therapeutics Corporation

Curated by ChEMBL


Assay Description
Concentration required to inhbit Bis-ANS activity by recombinant heat shock protein 90 (rHSP90) conformational assay


J Med Chem 47: 3865-73 (2004)


Article DOI: 10.1021/jm0306125
BindingDB Entry DOI: 10.7270/Q2NC60N3
More data for this
Ligand-Target Pair
Heat Shock Protein 90 (Hsp90)


(Homo sapiens (Human))
BDBM50150164
PNG
(CHEMBL436584 | Carbamic acid (4E,6Z,10E)-(8S,9S,12...)
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)c2NC(=O)c1cccs1
Show InChI InChI=1S/C33H41N3O9S/c1-17-13-21-27(36-32(41)26-11-8-12-46-26)23(37)16-22(29(21)39)35-31(40)18(2)9-7-10-24(43-5)30(45-33(34)42)20(4)15-19(3)28(38)25(14-17)44-6/h7-13,15-16,19,24-25,28,30,37-39H,14H2,1-6H3,(H2,34,42)(H,35,40)(H,36,41)/b10-7-,17-13+,18-9+,20-15+/t19-,24-,25-,28+,30-/m0/s1
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n/an/a 40n/an/an/an/an/an/a



Conforma Therapeutics Corporation

Curated by ChEMBL


Assay Description
Concentration of test compound required for half-maximal inhibition of binding of Heat shock 90 KD protein by MCF-7 cell lysate assay


J Med Chem 47: 3865-73 (2004)


Article DOI: 10.1021/jm0306125
BindingDB Entry DOI: 10.7270/Q2NC60N3
More data for this
Ligand-Target Pair
Heat Shock Protein 90 (Hsp90)


(Homo sapiens (Human))
BDBM50150158
PNG
(CHEMBL340876 | Carbamic acid (4E,6Z,10E)-(8S,9S,12...)
Show SMILES CCOC(=O)Nc1c(O)cc2NC(=O)C(C)=CC=C[C@H](OC)[C@@H](OC(N)=O)\C(C)=C\[C@H](C)[C@@H](O)[C@H](CC(C)=Cc1c2O)OC
Show InChI InChI=1S/C31H43N3O10/c1-8-43-31(40)34-25-20-12-16(2)13-24(42-7)26(36)18(4)14-19(5)28(44-30(32)39)23(41-6)11-9-10-17(3)29(38)33-21(27(20)37)15-22(25)35/h9-12,14-15,18,23-24,26,28,35-37H,8,13H2,1-7H3,(H2,32,39)(H,33,38)(H,34,40)/b11-9-,16-12+,17-10+,19-14+/t18-,23-,24-,26+,28-/m0/s1
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n/an/a 260n/an/an/an/an/an/a



Conforma Therapeutics Corporation

Curated by ChEMBL


Assay Description
Inhibition of human epidermal growth factor 2 (Her-2) degredation in MCF-7 cells


J Med Chem 47: 3865-73 (2004)


Article DOI: 10.1021/jm0306125
BindingDB Entry DOI: 10.7270/Q2NC60N3
More data for this
Ligand-Target Pair
Heat Shock Protein 90 (Hsp90)


(Homo sapiens (Human))
BDBM50150157
PNG
(CHEMBL436002 | Carbamic acid (4E,6Z,10E)-(8S,9S,12...)
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)c2NC(=O)c1ccc(CN2CCN(C)CC2)cc1
Show InChI InChI=1S/C41H55N5O9/c1-24-19-30-35(44-40(51)29-13-11-28(12-14-29)23-46-17-15-45(5)16-18-46)32(47)22-31(37(30)49)43-39(50)25(2)9-8-10-33(53-6)38(55-41(42)52)27(4)21-26(3)36(48)34(20-24)54-7/h8-14,19,21-22,26,33-34,36,38,47-49H,15-18,20,23H2,1-7H3,(H2,42,52)(H,43,50)(H,44,51)/b10-8-,24-19+,25-9+,27-21+/t26-,33-,34-,36+,38-/m0/s1
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n/an/a 5.00E+3n/an/an/an/an/an/a



Conforma Therapeutics Corporation

Curated by ChEMBL


Assay Description
Concentration required to inhibit biotin-GM binding to recombinant heat shock protein 90(rHsp90)


J Med Chem 47: 3865-73 (2004)


Article DOI: 10.1021/jm0306125
BindingDB Entry DOI: 10.7270/Q2NC60N3
More data for this
Ligand-Target Pair
Heat Shock Protein 90 (Hsp90)


(Homo sapiens (Human))
BDBM50150164
PNG
(CHEMBL436584 | Carbamic acid (4E,6Z,10E)-(8S,9S,12...)
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)c2NC(=O)c1cccs1
Show InChI InChI=1S/C33H41N3O9S/c1-17-13-21-27(36-32(41)26-11-8-12-46-26)23(37)16-22(29(21)39)35-31(40)18(2)9-7-10-24(43-5)30(45-33(34)42)20(4)15-19(3)28(38)25(14-17)44-6/h7-13,15-16,19,24-25,28,30,37-39H,14H2,1-6H3,(H2,34,42)(H,35,40)(H,36,41)/b10-7-,17-13+,18-9+,20-15+/t19-,24-,25-,28+,30-/m0/s1
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n/an/a 3.00E+3n/an/an/an/an/an/a



Conforma Therapeutics Corporation

Curated by ChEMBL


Assay Description
Concentration required to inhbit Bis-ANS activity by recombinant heat shock protein 90 (rHSP90) conformational assay


J Med Chem 47: 3865-73 (2004)


Article DOI: 10.1021/jm0306125
BindingDB Entry DOI: 10.7270/Q2NC60N3
More data for this
Ligand-Target Pair
Heat Shock Protein 90 (Hsp90)


(Homo sapiens (Human))
BDBM50150164
PNG
(CHEMBL436584 | Carbamic acid (4E,6Z,10E)-(8S,9S,12...)
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)c2NC(=O)c1cccs1
Show InChI InChI=1S/C33H41N3O9S/c1-17-13-21-27(36-32(41)26-11-8-12-46-26)23(37)16-22(29(21)39)35-31(40)18(2)9-7-10-24(43-5)30(45-33(34)42)20(4)15-19(3)28(38)25(14-17)44-6/h7-13,15-16,19,24-25,28,30,37-39H,14H2,1-6H3,(H2,34,42)(H,35,40)(H,36,41)/b10-7-,17-13+,18-9+,20-15+/t19-,24-,25-,28+,30-/m0/s1
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n/an/a 2.00E+3n/an/an/an/an/an/a



Conforma Therapeutics Corporation

Curated by ChEMBL


Assay Description
Concentration required to inhibit biotin-GM binding to recombinant heat shock protein 90(rHsp90)


J Med Chem 47: 3865-73 (2004)


Article DOI: 10.1021/jm0306125
BindingDB Entry DOI: 10.7270/Q2NC60N3
More data for this
Ligand-Target Pair
Heat Shock Protein 90 (Hsp90)


(Homo sapiens (Human))
BDBM50150166
PNG
(CHEMBL339562 | Carbamic acid (4E,6Z,10E)-(8S,9S,12...)
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)c2NC(=O)c1cccc(OC)c1
Show InChI InChI=1S/C36H45N3O10/c1-19-14-25-30(39-35(44)23-11-9-12-24(17-23)46-5)27(40)18-26(32(25)42)38-34(43)20(2)10-8-13-28(47-6)33(49-36(37)45)22(4)16-21(3)31(41)29(15-19)48-7/h8-14,16-18,21,28-29,31,33,40-42H,15H2,1-7H3,(H2,37,45)(H,38,43)(H,39,44)/b13-8-,19-14+,20-10+,22-16+/t21-,28-,29-,31+,33-/m0/s1
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n/an/a 1.30E+3n/an/an/an/an/an/a



Conforma Therapeutics Corporation

Curated by ChEMBL


Assay Description
Concentration required to inhibit biotin-GM binding to recombinant heat shock protein 90(rHsp90)


J Med Chem 47: 3865-73 (2004)


Article DOI: 10.1021/jm0306125
BindingDB Entry DOI: 10.7270/Q2NC60N3
More data for this
Ligand-Target Pair
Heat Shock Protein 90 (Hsp90)


(Homo sapiens (Human))
BDBM50150165
PNG
(CHEMBL126862 | Carbamic acid (4E,6Z,10E)-(8S,9S,12...)
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)c2NC(=O)C(C)=O
Show InChI InChI=1S/C31H41N3O10/c1-15-11-20-25(34-30(40)19(5)35)22(36)14-21(27(20)38)33-29(39)16(2)9-8-10-23(42-6)28(44-31(32)41)18(4)13-17(3)26(37)24(12-15)43-7/h8-11,13-14,17,23-24,26,28,36-38H,12H2,1-7H3,(H2,32,41)(H,33,39)(H,34,40)/b10-8-,15-11+,16-9+,18-13+/t17-,23-,24-,26+,28-/m0/s1
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n/an/a 1.50E+4n/an/an/an/an/an/a



Conforma Therapeutics Corporation

Curated by ChEMBL


Assay Description
Concentration required to inhibit biotin-GM binding to recombinant heat shock protein 90(rHsp90)


J Med Chem 47: 3865-73 (2004)


Article DOI: 10.1021/jm0306125
BindingDB Entry DOI: 10.7270/Q2NC60N3
More data for this
Ligand-Target Pair
Heat Shock Protein 90 (Hsp90)


(Homo sapiens (Human))
BDBM50150157
PNG
(CHEMBL436002 | Carbamic acid (4E,6Z,10E)-(8S,9S,12...)
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)c2NC(=O)c1ccc(CN2CCN(C)CC2)cc1
Show InChI InChI=1S/C41H55N5O9/c1-24-19-30-35(44-40(51)29-13-11-28(12-14-29)23-46-17-15-45(5)16-18-46)32(47)22-31(37(30)49)43-39(50)25(2)9-8-10-33(53-6)38(55-41(42)52)27(4)21-26(3)36(48)34(20-24)54-7/h8-14,19,21-22,26,33-34,36,38,47-49H,15-18,20,23H2,1-7H3,(H2,42,52)(H,43,50)(H,44,51)/b10-8-,24-19+,25-9+,27-21+/t26-,33-,34-,36+,38-/m0/s1
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n/an/a 800n/an/an/an/an/an/a



Conforma Therapeutics Corporation

Curated by ChEMBL


Assay Description
Inhibition of human epidermal growth factor 2 (Her-2) degredation in MCF-7 cells


J Med Chem 47: 3865-73 (2004)


Article DOI: 10.1021/jm0306125
BindingDB Entry DOI: 10.7270/Q2NC60N3
More data for this
Ligand-Target Pair
Heat Shock Protein 90 (Hsp90)


(Homo sapiens (Human))
BDBM50150169
PNG
(CHEMBL338255 | Carbamic acid (4E,6Z,10E)-(8S,9S,12...)
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)c2NC(=O)NCC=C
Show InChI InChI=1S/C32H44N4O9/c1-8-12-34-32(42)36-26-21-13-17(2)14-25(44-7)27(38)19(4)15-20(5)29(45-31(33)41)24(43-6)11-9-10-18(3)30(40)35-22(28(21)39)16-23(26)37/h8-11,13,15-16,19,24-25,27,29,37-39H,1,12,14H2,2-7H3,(H2,33,41)(H,35,40)(H2,34,36,42)/b11-9-,17-13+,18-10+,20-15+/t19-,24-,25-,27+,29-/m0/s1
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Conforma Therapeutics Corporation

Curated by ChEMBL


Assay Description
Inhibition of human epidermal growth factor 2 (Her-2) degredation in MCF-7 cells


J Med Chem 47: 3865-73 (2004)


Article DOI: 10.1021/jm0306125
BindingDB Entry DOI: 10.7270/Q2NC60N3
More data for this
Ligand-Target Pair
Heat Shock Protein 90 (Hsp90)


(Homo sapiens (Human))
BDBM50150170
PNG
(CHEMBL340667 | Carbamic acid (4E,6Z,10E)-(8S,9S,12...)
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)c2NC(=O)c1cccc(CCl)c1
Show InChI InChI=1S/C36H44ClN3O9/c1-19-13-25-30(40-35(45)24-11-8-10-23(16-24)18-37)27(41)17-26(32(25)43)39-34(44)20(2)9-7-12-28(47-5)33(49-36(38)46)22(4)15-21(3)31(42)29(14-19)48-6/h7-13,15-17,21,28-29,31,33,41-43H,14,18H2,1-6H3,(H2,38,46)(H,39,44)(H,40,45)/b12-7-,19-13+,20-9+,22-15+/t21-,28-,29-,31+,33-/m0/s1
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Conforma Therapeutics Corporation

Curated by ChEMBL


Assay Description
Inhibition of human epidermal growth factor 2 (Her-2) degredation in MCF-7 cells


J Med Chem 47: 3865-73 (2004)


Article DOI: 10.1021/jm0306125
BindingDB Entry DOI: 10.7270/Q2NC60N3
More data for this
Ligand-Target Pair
Heat Shock Protein 90 (Hsp90)


(Homo sapiens (Human))
BDBM50150167
PNG
(CHEMBL129334 | Carbamic acid (4E,6Z,10E)-(8S,9S,12...)
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)c2NC(=O)c1ccccc1OC
Show InChI InChI=1S/C36H45N3O10/c1-19-15-24-30(39-35(44)23-12-8-9-13-27(23)46-5)26(40)18-25(32(24)42)38-34(43)20(2)11-10-14-28(47-6)33(49-36(37)45)22(4)17-21(3)31(41)29(16-19)48-7/h8-15,17-18,21,28-29,31,33,40-42H,16H2,1-7H3,(H2,37,45)(H,38,43)(H,39,44)/b14-10-,19-15+,20-11+,22-17+/t21-,28-,29-,31+,33-/m0/s1
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Conforma Therapeutics Corporation

Curated by ChEMBL


Assay Description
Concentration required to inhbit Bis-ANS activity by recombinant heat shock protein 90 (rHSP90) conformational assay


J Med Chem 47: 3865-73 (2004)


Article DOI: 10.1021/jm0306125
BindingDB Entry DOI: 10.7270/Q2NC60N3
More data for this
Ligand-Target Pair
Heat Shock Protein 90 (Hsp90)


(Homo sapiens (Human))
BDBM50150156
PNG
(CHEMBL434826 | Carbamic acid (4E,6Z,10E)-(8S,9S,12...)
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)c2NC(=O)c1ccc(CN2CCN(CC2)c2ccc(OC)cc2)cc1
Show InChI InChI=1S/C47H59N5O10/c1-28-23-36-41(50-46(57)33-13-11-32(12-14-33)27-51-19-21-52(22-20-51)34-15-17-35(59-5)18-16-34)38(53)26-37(43(36)55)49-45(56)29(2)9-8-10-39(60-6)44(62-47(48)58)31(4)25-30(3)42(54)40(24-28)61-7/h8-18,23,25-26,30,39-40,42,44,53-55H,19-22,24,27H2,1-7H3,(H2,48,58)(H,49,56)(H,50,57)/b10-8-,28-23+,29-9+,31-25+/t30-,39-,40-,42+,44-/m0/s1
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n/an/a 3.00E+3n/an/an/an/an/an/a



Conforma Therapeutics Corporation

Curated by ChEMBL


Assay Description
Concentration required to inhibit biotin-GM binding to recombinant heat shock protein 90(rHsp90)


J Med Chem 47: 3865-73 (2004)


Article DOI: 10.1021/jm0306125
BindingDB Entry DOI: 10.7270/Q2NC60N3
More data for this
Ligand-Target Pair
Heat Shock Protein 90 (Hsp90)


(Homo sapiens (Human))
BDBM50150160
PNG
(CHEMBL338481 | Carbamic acid (4E,6Z,10E)-(8S,9S,12...)
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)c2NC(=O)OCC(C)C
Show InChI InChI=1S/C33H47N3O10/c1-17(2)16-45-33(42)36-27-22-12-18(3)13-26(44-8)28(38)20(5)14-21(6)30(46-32(34)41)25(43-7)11-9-10-19(4)31(40)35-23(29(22)39)15-24(27)37/h9-12,14-15,17,20,25-26,28,30,37-39H,13,16H2,1-8H3,(H2,34,41)(H,35,40)(H,36,42)/b11-9-,18-12+,19-10+,21-14+/t20-,25-,26-,28+,30-/m0/s1
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n/an/a 2.00E+3n/an/an/an/an/an/a



Conforma Therapeutics Corporation

Curated by ChEMBL


Assay Description
Concentration required to inhibit biotin-GM binding to recombinant heat shock protein 90(rHsp90)


J Med Chem 47: 3865-73 (2004)


Article DOI: 10.1021/jm0306125
BindingDB Entry DOI: 10.7270/Q2NC60N3
More data for this
Ligand-Target Pair
Heat Shock Protein 90 (Hsp90)


(Homo sapiens (Human))
BDBM50150162
PNG
(CHEMBL127088 | Carbamic acid (4E,6Z,10E)-(8S,9S,12...)
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)c2NC(=O)c1ccc(CN2CCN(CC2)C2CCCCC2)cc1
Show InChI InChI=1S/C46H63N5O9/c1-28-23-35-40(49-45(56)33-17-15-32(16-18-33)27-50-19-21-51(22-20-50)34-12-8-7-9-13-34)37(52)26-36(42(35)54)48-44(55)29(2)11-10-14-38(58-5)43(60-46(47)57)31(4)25-30(3)41(53)39(24-28)59-6/h10-11,14-18,23,25-26,30,34,38-39,41,43,52-54H,7-9,12-13,19-22,24,27H2,1-6H3,(H2,47,57)(H,48,55)(H,49,56)/b14-10-,28-23+,29-11+,31-25+/t30-,38-,39-,41+,43-/m0/s1
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Conforma Therapeutics Corporation

Curated by ChEMBL


Assay Description
Concentration of test compound required for inhibition of binding of rHsp90 in MCF-7 cell lysate


J Med Chem 47: 3865-73 (2004)


Article DOI: 10.1021/jm0306125
BindingDB Entry DOI: 10.7270/Q2NC60N3
More data for this
Ligand-Target Pair
Heat Shock Protein 90 (Hsp90)


(Homo sapiens (Human))
BDBM50150162
PNG
(CHEMBL127088 | Carbamic acid (4E,6Z,10E)-(8S,9S,12...)
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)c2NC(=O)c1ccc(CN2CCN(CC2)C2CCCCC2)cc1
Show InChI InChI=1S/C46H63N5O9/c1-28-23-35-40(49-45(56)33-17-15-32(16-18-33)27-50-19-21-51(22-20-50)34-12-8-7-9-13-34)37(52)26-36(42(35)54)48-44(55)29(2)11-10-14-38(58-5)43(60-46(47)57)31(4)25-30(3)41(53)39(24-28)59-6/h10-11,14-18,23,25-26,30,34,38-39,41,43,52-54H,7-9,12-13,19-22,24,27H2,1-6H3,(H2,47,57)(H,48,55)(H,49,56)/b14-10-,28-23+,29-11+,31-25+/t30-,38-,39-,41+,43-/m0/s1
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Conforma Therapeutics Corporation

Curated by ChEMBL


Assay Description
Inhibition of human epidermal growth factor 2 (Her-2) degredation in MCF-7 cells


J Med Chem 47: 3865-73 (2004)


Article DOI: 10.1021/jm0306125
BindingDB Entry DOI: 10.7270/Q2NC60N3
More data for this
Ligand-Target Pair
Heat Shock Protein 90 (Hsp90)


(Homo sapiens (Human))
BDBM50150167
PNG
(CHEMBL129334 | Carbamic acid (4E,6Z,10E)-(8S,9S,12...)
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)c2NC(=O)c1ccccc1OC
Show InChI InChI=1S/C36H45N3O10/c1-19-15-24-30(39-35(44)23-12-8-9-13-27(23)46-5)26(40)18-25(32(24)42)38-34(43)20(2)11-10-14-28(47-6)33(49-36(37)45)22(4)17-21(3)31(41)29(16-19)48-7/h8-15,17-18,21,28-29,31,33,40-42H,16H2,1-7H3,(H2,37,45)(H,38,43)(H,39,44)/b14-10-,19-15+,20-11+,22-17+/t21-,28-,29-,31+,33-/m0/s1
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Conforma Therapeutics Corporation

Curated by ChEMBL


Assay Description
Concentration required to inhibit biotin-GM binding to recombinant heat shock protein 90(rHsp90)


J Med Chem 47: 3865-73 (2004)


Article DOI: 10.1021/jm0306125
BindingDB Entry DOI: 10.7270/Q2NC60N3
More data for this
Ligand-Target Pair
Heat Shock Protein 90 (Hsp90)


(Homo sapiens (Human))
BDBM50150165
PNG
(CHEMBL126862 | Carbamic acid (4E,6Z,10E)-(8S,9S,12...)
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)c2NC(=O)C(C)=O
Show InChI InChI=1S/C31H41N3O10/c1-15-11-20-25(34-30(40)19(5)35)22(36)14-21(27(20)38)33-29(39)16(2)9-8-10-23(42-6)28(44-31(32)41)18(4)13-17(3)26(37)24(12-15)43-7/h8-11,13-14,17,23-24,26,28,36-38H,12H2,1-7H3,(H2,32,41)(H,33,39)(H,34,40)/b10-8-,15-11+,16-9+,18-13+/t17-,23-,24-,26+,28-/m0/s1
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n/an/a 1.70E+3n/an/an/an/an/an/a



Conforma Therapeutics Corporation

Curated by ChEMBL


Assay Description
Inhibition of human epidermal growth factor 2 (Her-2) degredation in MCF-7 cells


J Med Chem 47: 3865-73 (2004)


Article DOI: 10.1021/jm0306125
BindingDB Entry DOI: 10.7270/Q2NC60N3
More data for this
Ligand-Target Pair
Heat Shock Protein 90 (Hsp90)


(Homo sapiens (Human))
BDBM50150160
PNG
(CHEMBL338481 | Carbamic acid (4E,6Z,10E)-(8S,9S,12...)
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)c2NC(=O)OCC(C)C
Show InChI InChI=1S/C33H47N3O10/c1-17(2)16-45-33(42)36-27-22-12-18(3)13-26(44-8)28(38)20(5)14-21(6)30(46-32(34)41)25(43-7)11-9-10-19(4)31(40)35-23(29(22)39)15-24(27)37/h9-12,14-15,17,20,25-26,28,30,37-39H,13,16H2,1-8H3,(H2,34,41)(H,35,40)(H,36,42)/b11-9-,18-12+,19-10+,21-14+/t20-,25-,26-,28+,30-/m0/s1
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Conforma Therapeutics Corporation

Curated by ChEMBL


Assay Description
Inhibition of human epidermal growth factor 2 (Her-2) degredation in MCF-7 cells


J Med Chem 47: 3865-73 (2004)


Article DOI: 10.1021/jm0306125
BindingDB Entry DOI: 10.7270/Q2NC60N3
More data for this
Ligand-Target Pair
Heat Shock Protein 90 (Hsp90)


(Homo sapiens (Human))
BDBM50150166
PNG
(CHEMBL339562 | Carbamic acid (4E,6Z,10E)-(8S,9S,12...)
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)c2NC(=O)c1cccc(OC)c1
Show InChI InChI=1S/C36H45N3O10/c1-19-14-25-30(39-35(44)23-11-9-12-24(17-23)46-5)27(40)18-26(32(25)42)38-34(43)20(2)10-8-13-28(47-6)33(49-36(37)45)22(4)16-21(3)31(41)29(15-19)48-7/h8-14,16-18,21,28-29,31,33,40-42H,15H2,1-7H3,(H2,37,45)(H,38,43)(H,39,44)/b13-8-,19-14+,20-10+,22-16+/t21-,28-,29-,31+,33-/m0/s1
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n/an/a 900n/an/an/an/an/an/a



Conforma Therapeutics Corporation

Curated by ChEMBL


Assay Description
Concentration required to inhbit Bis-ANS activity by recombinant heat shock protein 90 (rHSP90) conformational assay


J Med Chem 47: 3865-73 (2004)


Article DOI: 10.1021/jm0306125
BindingDB Entry DOI: 10.7270/Q2NC60N3
More data for this
Ligand-Target Pair
Heat Shock Protein 90 (Hsp90)


(Homo sapiens (Human))
BDBM20732
PNG
((4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13-hydroxy-8,14,...)
Show SMILES CO[C@H]1CC(C)=Cc2c(O)c(NC(=O)C(C)=CC=C[C@H](OC)[C@@H](OC(N)=O)\C(C)=C\[C@H](C)[C@H]1O)cc(O)c2OC
Show InChI InChI=1/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-/s2
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n/an/an/an/a 35n/an/an/an/a



Memorial Sloan-Kettering Cancer Center

Curated by ChEMBL


Assay Description
Displacement of GM-BODIPY from Hsp90


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


Article DOI: 10.1016/j.bmcl.2006.03.092
BindingDB Entry DOI: 10.7270/Q2S1824R
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Heat Shock Protein 90 (Hsp90)


(Saccharomyces cerevisiae)
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=1/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-/s2
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n/an/a 2.30E+3n/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Inhibition of yeast Hsp90 ATPase activity by ATPase assay using malachite malachite green colorimetric method


Bioorg Med Chem Lett 19: 4839-42 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.040
BindingDB Entry DOI: 10.7270/Q2N29X0S
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Heat shock protein HSP 90-alpha


(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=1/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-/s2
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n/an/a 40n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of Hsp90alpha after 3 hrs by fluorescence polarization assay


Bioorg Med Chem Lett 21: 2278-82 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.101
BindingDB Entry DOI: 10.7270/Q2RF5VBN
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Heat shock protein HSP 90-alpha


(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=1/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-/s2
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n/an/a 40n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of HSP90alpha after 3 hrs by fluorescence polarization binding assay


Bioorg Med Chem Lett 21: 3627-31 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.102
BindingDB Entry DOI: 10.7270/Q2VX0GVP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Heat shock protein HSP 90


(Oryctolagus cuniculus)
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=1/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-/s2
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n/an/a 2.00E+3n/an/an/an/an/an/a



The University of Kansas

Curated by ChEMBL


Assay Description
Inhibition of HSP90 dependent refolding of heat denatured firefly luciferase in rabbit reticulocyte lysate after 30 mins


Bioorg Med Chem Lett 21: 2659-64 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.088
BindingDB Entry DOI: 10.7270/Q2319W76
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(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=1/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-/s2
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n/an/a 40n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Binding affinity to HSP90alpha after 3 hrs by fluorescence polarization assay


Bioorg Med Chem Lett 21: 4602-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.102
BindingDB Entry DOI: 10.7270/Q2833SD5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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=1/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-/s2
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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)


Article DOI: 10.1016/j.bmcl.2011.09.096
BindingDB Entry DOI: 10.7270/Q22R3S3T
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Heat shock protein HSP 90-alpha


(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=1/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-/s2
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n/an/an/a 775n/an/an/an/an/a



University College London

Curated by ChEMBL


Assay Description
The compound was tested for binding affinity against isolated N-domain of Heat shock protein HSP 90


J Med Chem 42: 260-6 (1999)


Article DOI: 10.1021/jm980403y
BindingDB Entry DOI: 10.7270/Q29G5NHQ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Heat shock protein HSP 90-alpha


(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=1/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-/s2
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n/an/an/a 1.22E+3n/an/an/an/an/a



University College London

Curated by ChEMBL


Assay Description
The compound was tested for binding affinity against yeast Heat shock protein HSP 90


J Med Chem 42: 260-6 (1999)


Article DOI: 10.1021/jm980403y
BindingDB Entry DOI: 10.7270/Q29G5NHQ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Heat shock protein HSP 90-alpha


(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=1/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-/s2
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n/an/an/a 100n/an/an/an/an/a



Kosan Biosciences, Inc.

Curated by ChEMBL


Assay Description
Binding affinity for human heat shock protein 90 in scintillation proximity assay


Bioorg Med Chem Lett 15: 5016-21 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.013
BindingDB Entry DOI: 10.7270/Q23T9J19
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(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=1/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-/s2
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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 for human heat shock protein 90 in scintillation proximity assay


Bioorg Med Chem Lett 15: 5016-21 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.013
BindingDB Entry DOI: 10.7270/Q23T9J19
More data for this
Ligand-Target Pair
Heat Shock Protein 90 (Hsp90)


(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=1/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-/s2
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n/an/an/an/a 17n/an/an/an/a



Infinity Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Upregulation of Hsp70 in SKBR3 cells


J Med Chem 49: 4606-15 (2006)


Article DOI: 10.1021/jm0603116
BindingDB Entry DOI: 10.7270/Q2RX9CWC
More data for this
Ligand-Target Pair
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