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3 similar compounds to monomer 50008059

Compile data set for download or QSAR
Wt: 616.7
BDBM50005781
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Wt: 585.6
BDBM50008057
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Wt: 555.6
BDBM166670

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 10 hits for monomerid = 50005781,50008057,166670   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50008057
PNG
(BMS-722782 | CHEBI:64153 | TANESPIMYCIN)
Show SMILES CO[C@H]1C[C@H](C)CC2=C(NCC=C)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/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/h8-11,15-17,19,24-25,27,29,33,36H,1,12-14H2,2-7H3,(H2,32,39)(H,34,38)/b11-9-,18-10+,20-15+/t17-,19+,24+,25+,27-,29+/m1/s1
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29n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of FITC-GA binding to Hsp90alpha (unknown origin) ATPase site after 2 hrs by fluorescence polarization assay


Bioorg Med Chem Lett 25: 1338-42 (2015)


Article DOI: 10.1016/j.bmcl.2015.01.023
BindingDB Entry DOI: 10.7270/Q27M09MS
More data for this
Ligand-Target Pair
Heat-shock protein 90 (Hsp90)


(Homo sapiens (Human))
BDBM166670
PNG
(17-AAG)
Show SMILES CO[C@H]1C[C@H](C)CC2=C(NCC=C)C(=O)C=C(NC(=O)\C(C)=C\C=C/[C@H](OC)[C@@H](OC(N)=O)\C=C\[C@H](C)C1)C2=O
Show InChI InChI=1S/C30H41N3O7/c1-7-13-32-27-22-16-19(3)15-21(38-5)14-18(2)11-12-26(40-30(31)37)25(39-6)10-8-9-20(4)29(36)33-23(28(22)35)17-24(27)34/h7-12,17-19,21,25-26,32H,1,13-16H2,2-6H3,(H2,31,37)(H,33,36)/b10-8-,12-11+,20-9+/t18-,19-,21+,25-,26-/m0/s1
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n/an/a 1.09E+3n/an/an/an/an/an/a



University of Milano



Assay Description
The fluorescence polarization (FP) assay was performed as described in the reference (Bioorg Med Chem. 2010. 18:6031-6043).


Chem Biol Drug Des 86: 1030-5 (2015)


Article DOI: 10.1111/cbdd.12570
BindingDB Entry DOI: 10.7270/Q22806CD
More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(Homo sapiens (Human))
BDBM50008057
PNG
(BMS-722782 | CHEBI:64153 | TANESPIMYCIN)
Show SMILES CO[C@H]1C[C@H](C)CC2=C(NCC=C)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/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/h8-11,15-17,19,24-25,27,29,33,36H,1,12-14H2,2-7H3,(H2,32,39)(H,34,38)/b11-9-,18-10+,20-15+/t17-,19+,24+,25+,27-,29+/m1/s1
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n/an/a 2.65E+4n/an/an/an/an/an/a



University of Geneva

Curated by ChEMBL


Assay Description
Inhibition of human HSP90beta expressed in yeast assessed as growth inhibition of host after 72 hrs


J Med Chem 57: 2524-35 (2014)


Article DOI: 10.1021/jm401801t
BindingDB Entry DOI: 10.7270/Q2XW4MBD
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50008057
PNG
(BMS-722782 | CHEBI:64153 | TANESPIMYCIN)
Show SMILES CO[C@H]1C[C@H](C)CC2=C(NCC=C)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/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/h8-11,15-17,19,24-25,27,29,33,36H,1,12-14H2,2-7H3,(H2,32,39)(H,34,38)/b11-9-,18-10+,20-15+/t17-,19+,24+,25+,27-,29+/m1/s1
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n/an/a 2.32E+4n/an/an/an/an/an/a



University of Geneva

Curated by ChEMBL


Assay Description
Inhibition of human HSP90alpha expressed in yeast assessed as growth inhibition of host after 72 hrs


J Med Chem 57: 2524-35 (2014)


Article DOI: 10.1021/jm401801t
BindingDB Entry DOI: 10.7270/Q2XW4MBD
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50008057
PNG
(BMS-722782 | CHEBI:64153 | TANESPIMYCIN)
Show SMILES CO[C@H]1C[C@H](C)CC2=C(NCC=C)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/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/h8-11,15-17,19,24-25,27,29,33,36H,1,12-14H2,2-7H3,(H2,32,39)(H,34,38)/b11-9-,18-10+,20-15+/t17-,19+,24+,25+,27-,29+/m1/s1
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n/an/a 56n/an/an/an/an/an/a



Korea University

Curated by ChEMBL


Assay Description
Inhibition of FITC-labeled geldanamycin binding to human Hsp90alpha by fluorescence polarization assay


Bioorg Med Chem Lett 27: 237-241 (2017)


Article DOI: 10.1016/j.bmcl.2016.11.062
BindingDB Entry DOI: 10.7270/Q28W3G91
More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(Homo sapiens (Human))
BDBM50005781
PNG
(ALVESPIMYCIN | CHEBI:65324)
Show SMILES CO[C@H]1C[C@H](C)CC2=C(NCCN(C)C)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/C32H48N4O8/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/h9-11,16-18,20,25-26,28,30,34,38H,12-15H2,1-8H3,(H2,33,41)(H,35,40)/b11-9-,19-10+,21-16+/t18-,20+,25+,26+,28-,30+/m1/s1
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n/an/a 90n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Displacement of FITC-geldanamycin from HSP90 (unknown origin) after 30 mins by fluorescence polarization assay


Eur J Med Chem 79: 399-412 (2014)


Article DOI: 10.1016/j.ejmech.2014.03.061
BindingDB Entry DOI: 10.7270/Q2QJ7JTP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50008057
PNG
(BMS-722782 | CHEBI:64153 | TANESPIMYCIN)
Show SMILES CO[C@H]1C[C@H](C)CC2=C(NCC=C)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/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/h8-11,15-17,19,24-25,27,29,33,36H,1,12-14H2,2-7H3,(H2,32,39)(H,34,38)/b11-9-,18-10+,20-15+/t17-,19+,24+,25+,27-,29+/m1/s1
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n/an/a 140n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of GA-FITC binding to human recombinant Hsp90alpha incubated for 5 hrs by fluorescence polarization assay


Eur J Med Chem 87: 346-63 (2014)


Article DOI: 10.1016/j.ejmech.2014.09.078
BindingDB Entry DOI: 10.7270/Q2B27WWG
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50008057
PNG
(BMS-722782 | CHEBI:64153 | TANESPIMYCIN)
Show SMILES CO[C@H]1C[C@H](C)CC2=C(NCC=C)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/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/h8-11,15-17,19,24-25,27,29,33,36H,1,12-14H2,2-7H3,(H2,32,39)(H,34,38)/b11-9-,18-10+,20-15+/t17-,19+,24+,25+,27-,29+/m1/s1
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n/an/a 780n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Displacement of GA-FITC from human recombinant HSP90alpha ATP-binding site by fluorescence polarization assay


Eur J Med Chem 85: 359-70 (2014)


Article DOI: 10.1016/j.ejmech.2014.07.101
BindingDB Entry DOI: 10.7270/Q25M67CG
More data for this
Ligand-Target Pair
Heat-shock protein 90 (Hsp90)


(Homo sapiens (Human))
BDBM50008057
PNG
(BMS-722782 | CHEBI:64153 | TANESPIMYCIN)
Show SMILES CO[C@H]1C[C@H](C)CC2=C(NCC=C)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/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/h8-11,15-17,19,24-25,27,29,33,36H,1,12-14H2,2-7H3,(H2,32,39)(H,34,38)/b11-9-,18-10+,20-15+/t17-,19+,24+,25+,27-,29+/m1/s1
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n/an/a 780n/an/an/an/a7.3n/a



Shandong University



Assay Description
Briefly, reaction mixes (100 ÁL) containing 20 mM HEPES (pH 7.3), 50 mM KCl, 2 mM DTT, 5 mM MgCl2, 20 mM Na2MoO4, 0.01% Triton X-100 with 0.1 mg/mL B...


Chem Biol Drug Des 85: 181-8 (2015)


Article DOI: 10.1111/cbdd.12371
BindingDB Entry DOI: 10.7270/Q22B8WRB
More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(Homo sapiens (Human))
BDBM50005781
PNG
(ALVESPIMYCIN | CHEBI:65324)
Show SMILES CO[C@H]1C[C@H](C)CC2=C(NCCN(C)C)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/C32H48N4O8/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/h9-11,16-18,20,25-26,28,30,34,38H,12-15H2,1-8H3,(H2,33,41)(H,35,40)/b11-9-,19-10+,21-16+/t18-,20+,25+,26+,28-,30+/m1/s1
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n/an/a 1.41E+3n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of full-length HSP90 (unknown origin) expressed in Escherichia coli assessed as inhibition of ATPase activity after 3 hrs by spectrophotom...


Eur J Med Chem 79: 399-412 (2014)


Article DOI: 10.1016/j.ejmech.2014.03.061
BindingDB Entry DOI: 10.7270/Q2QJ7JTP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)