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PubMed code 16854066

Compile data set for download or QSAR
Found 44 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Heat shock protein 90 beta


(Canis familiaris)
BDBM50191365
PNG
(Allyl-((12E,16Z,18E)-(7R,9S,10R,11S,14S,15S)-14-ca...)
Show SMILES CO[C@H]1C[C@H](C)Cc2c([NH2+]CC=C)c(O)cc3nc(oc23)C(C)=CC=C[C@H](OC)[C@@H](OC(N)=O)\C(C)=C\[C@H](C)[C@H]1O
Show InChI InChI=1S/C31H43N3O7/c1-8-12-33-26-21-13-17(2)14-25(39-7)27(36)19(4)15-20(5)28(41-31(32)37)24(38-6)11-9-10-18(3)30-34-22(16-23(26)35)29(21)40-30/h8-11,15-17,19,24-25,27-28,33,35-36H,1,12-14H2,2-7H3,(H2,32,37)/p+1/b11-9?,18-10?,20-15+/t17-,19+,24+,25+,27-,28+/m1/s1
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n/an/an/an/a>1.00E+4n/an/an/an/a



Infinity Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of BODIPY-AG binding to dog Grp94


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
Heat Shock Protein 90 (Hsp90)


(Homo sapiens (human))
BDBM50191368
PNG
(17-amino-17-demethoxygeldanamycin hydroquinone hyd...)
Show SMILES CO[C@H]1C[C@H](C)Cc2c([NH3+])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/C28H41N3O8/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/h7-9,12-14,16,21-22,24,26,32-34H,10-11,29H2,1-6H3,(H2,30,36)(H,31,35)/p+1/b9-7?,15-8?,17-12+/t14-,16+,21+,22+,24-,26+/m1/s1
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n/an/an/an/a 58n/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
Heat Shock Protein 90 (Hsp90)


(Homo sapiens (human))
BDBM50191367
PNG
(17-allylamino-17-demethoxygeldanamycin hydroquinon...)
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)c2[NH2+]CC=C
Show InChI InChI=1S/C31H45N3O8/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/h8-11,15-17,19,24-25,27,29,33,35-37H,1,12-14H2,2-7H3,(H2,32,39)(H,34,38)/p+1/b11-9?,18-10?,20-15+/t17-,19+,24+,25+,27-,29+/m1/s1
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n/an/an/an/a 16n/an/an/an/a



Infinity Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Upregulation of Hsp70 in SKOV3 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
Heat Shock Protein 90 (Hsp90)


(Homo sapiens (human))
BDBM50191366
PNG
(17-((S)-amino-3,2-propanediol)-17-demethoxygeldana...)
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)c2[NH2+]C[C@H](O)CO
Show InChI InChI=1S/C31H47N3O10/c1-16-10-21-26(33-14-20(36)15-35)23(37)13-22(28(21)39)34-30(40)17(2)8-7-9-24(42-5)29(44-31(32)41)19(4)12-18(3)27(38)25(11-16)43-6/h7-9,12-13,16,18,20,24-25,27,29,33,35-39H,10-11,14-15H2,1-6H3,(H2,32,41)(H,34,40)/p+1/b9-7?,17-8?,19-12+/t16-,18+,20+,24+,25+,27-,29+/m1/s1
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n/an/an/an/a 756n/an/an/an/a



Infinity Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Degradation of Her2 in SKOV3 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
Heat Shock Protein 90 (Hsp90)


(Homo sapiens (human))
BDBM50191365
PNG
(Allyl-((12E,16Z,18E)-(7R,9S,10R,11S,14S,15S)-14-ca...)
Show SMILES CO[C@H]1C[C@H](C)Cc2c([NH2+]CC=C)c(O)cc3nc(oc23)C(C)=CC=C[C@H](OC)[C@@H](OC(N)=O)\C(C)=C\[C@H](C)[C@H]1O
Show InChI InChI=1S/C31H43N3O7/c1-8-12-33-26-21-13-17(2)14-25(39-7)27(36)19(4)15-20(5)28(41-31(32)37)24(38-6)11-9-10-18(3)30-34-22(16-23(26)35)29(21)40-30/h8-11,15-17,19,24-25,27-28,33,35-36H,1,12-14H2,2-7H3,(H2,32,37)/p+1/b11-9?,18-10?,20-15+/t17-,19+,24+,25+,27-,28+/m1/s1
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n/an/an/an/a 3.23E+3n/an/an/an/a



Infinity Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Upregulation of Hsp70 in SKOV3 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
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=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/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
Heat Shock Protein 90 (Hsp90)


(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/an/a 22n/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
Heat shock protein 90 beta


(Canis familiaris)
BDBM50191368
PNG
(17-amino-17-demethoxygeldanamycin hydroquinone hyd...)
Show SMILES CO[C@H]1C[C@H](C)Cc2c([NH3+])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/C28H41N3O8/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/h7-9,12-14,16,21-22,24,26,32-34H,10-11,29H2,1-6H3,(H2,30,36)(H,31,35)/p+1/b9-7?,15-8?,17-12+/t14-,16+,21+,22+,24-,26+/m1/s1
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n/an/an/an/a 48n/an/an/an/a



Infinity Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of BODIPY-AG binding to dog Grp94


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
Heat Shock Protein 90 (Hsp90)


(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/an/a 35n/an/an/an/a



Infinity Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Degradation of Her2 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
Heat Shock Protein 90 (Hsp90)


(Homo sapiens (human))
BDBM50191368
PNG
(17-amino-17-demethoxygeldanamycin hydroquinone hyd...)
Show SMILES CO[C@H]1C[C@H](C)Cc2c([NH3+])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/C28H41N3O8/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/h7-9,12-14,16,21-22,24,26,32-34H,10-11,29H2,1-6H3,(H2,30,36)(H,31,35)/p+1/b9-7?,15-8?,17-12+/t14-,16+,21+,22+,24-,26+/m1/s1
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n/an/an/an/a 31n/an/an/an/a



Infinity Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Degradation of Her2 in SKOV3 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
Heat Shock Protein 90 (Hsp90)


(Homo sapiens (human))
BDBM50191364
PNG
(17-((S)-amino-3,2-propanediol)-17-demethoxygeldana...)
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)c2NCC(=O)CO
Show InChI InChI=1S/C31H45N3O10/c1-16-10-21-26(33-14-20(36)15-35)23(37)13-22(28(21)39)34-30(40)17(2)8-7-9-24(42-5)29(44-31(32)41)19(4)12-18(3)27(38)25(11-16)43-6/h7-9,12-13,16,18,24-25,27,29,33,35,37-39H,10-11,14-15H2,1-6H3,(H2,32,41)(H,34,40)/b9-7?,17-8?,19-12+/t16-,18+,24+,25+,27-,29+/m1/s1
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n/an/an/an/a 853n/an/an/an/a



Infinity Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Upregulation of Hsp70 in SKOV3 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
Heat Shock Protein 90 (Hsp90)


(Homo sapiens (human))
BDBM50191365
PNG
(Allyl-((12E,16Z,18E)-(7R,9S,10R,11S,14S,15S)-14-ca...)
Show SMILES CO[C@H]1C[C@H](C)Cc2c([NH2+]CC=C)c(O)cc3nc(oc23)C(C)=CC=C[C@H](OC)[C@@H](OC(N)=O)\C(C)=C\[C@H](C)[C@H]1O
Show InChI InChI=1S/C31H43N3O7/c1-8-12-33-26-21-13-17(2)14-25(39-7)27(36)19(4)15-20(5)28(41-31(32)37)24(38-6)11-9-10-18(3)30-34-22(16-23(26)35)29(21)40-30/h8-11,15-17,19,24-25,27-28,33,35-36H,1,12-14H2,2-7H3,(H2,32,37)/p+1/b11-9?,18-10?,20-15+/t17-,19+,24+,25+,27-,28+/m1/s1
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n/an/an/an/a 435n/an/an/an/a



Infinity Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Degradation of Her2 in SKOV3 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
Heat Shock Protein 90 (Hsp90)


(Homo sapiens (human))
BDBM50191366
PNG
(17-((S)-amino-3,2-propanediol)-17-demethoxygeldana...)
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)c2[NH2+]C[C@H](O)CO
Show InChI InChI=1S/C31H47N3O10/c1-16-10-21-26(33-14-20(36)15-35)23(37)13-22(28(21)39)34-30(40)17(2)8-7-9-24(42-5)29(44-31(32)41)19(4)12-18(3)27(38)25(11-16)43-6/h7-9,12-13,16,18,20,24-25,27,29,33,35-39H,10-11,14-15H2,1-6H3,(H2,32,41)(H,34,40)/p+1/b9-7?,17-8?,19-12+/t16-,18+,20+,24+,25+,27-,29+/m1/s1
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n/an/an/an/a 321n/an/an/an/a



Infinity Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Degradation of Her2 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
Heat shock protein 90 beta


(Canis familiaris)
BDBM50191366
PNG
(17-((S)-amino-3,2-propanediol)-17-demethoxygeldana...)
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)c2[NH2+]C[C@H](O)CO
Show InChI InChI=1S/C31H47N3O10/c1-16-10-21-26(33-14-20(36)15-35)23(37)13-22(28(21)39)34-30(40)17(2)8-7-9-24(42-5)29(44-31(32)41)19(4)12-18(3)27(38)25(11-16)43-6/h7-9,12-13,16,18,20,24-25,27,29,33,35-39H,10-11,14-15H2,1-6H3,(H2,32,41)(H,34,40)/p+1/b9-7?,17-8?,19-12+/t16-,18+,20+,24+,25+,27-,29+/m1/s1
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n/an/an/an/a 131n/an/an/an/a



Infinity Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of BODIPY-AG binding to dog Grp94


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
Heat shock protein 90 beta


(Canis familiaris)
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/an/a 124n/an/an/an/a



Infinity Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of BODIPY-AG binding to dog Grp94


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
Heat Shock Protein 90 (Hsp90)


(Homo sapiens (human))
BDBM50191364
PNG
(17-((S)-amino-3,2-propanediol)-17-demethoxygeldana...)
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)c2NCC(=O)CO
Show InChI InChI=1S/C31H45N3O10/c1-16-10-21-26(33-14-20(36)15-35)23(37)13-22(28(21)39)34-30(40)17(2)8-7-9-24(42-5)29(44-31(32)41)19(4)12-18(3)27(38)25(11-16)43-6/h7-9,12-13,16,18,24-25,27,29,33,35,37-39H,10-11,14-15H2,1-6H3,(H2,32,41)(H,34,40)/b9-7?,17-8?,19-12+/t16-,18+,24+,25+,27-,29+/m1/s1
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n/an/an/an/a 4.59E+3n/an/an/an/a



Infinity Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Degradation of Her2 in SKOV3 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
Heat Shock Protein 90 (Hsp90)


(Homo sapiens (human))
BDBM50191364
PNG
(17-((S)-amino-3,2-propanediol)-17-demethoxygeldana...)
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)c2NCC(=O)CO
Show InChI InChI=1S/C31H45N3O10/c1-16-10-21-26(33-14-20(36)15-35)23(37)13-22(28(21)39)34-30(40)17(2)8-7-9-24(42-5)29(44-31(32)41)19(4)12-18(3)27(38)25(11-16)43-6/h7-9,12-13,16,18,24-25,27,29,33,35,37-39H,10-11,14-15H2,1-6H3,(H2,32,41)(H,34,40)/b9-7?,17-8?,19-12+/t16-,18+,24+,25+,27-,29+/m1/s1
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n/an/an/an/a 140n/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
Heat shock protein 90 beta


(Canis familiaris)
BDBM50366480
PNG
(ADENOSINE TRIPHOSPHATE | ATP)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
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n/an/an/an/a 1.90E+4n/an/an/an/a



Infinity Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of BODIPY-AG binding to dog Grp94


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
3D
3D Structure (crystal)
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=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/an/a 8n/an/an/an/a



Infinity Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Degradation of Her2 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
Heat Shock Protein 90 (Hsp90)


(Homo sapiens (human))
BDBM50191369
PNG
(17-allylamino-17-demethoxygeldanamycin hydroquinon...)
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)cc1oc(=O)n(CC=C)c21
Show InChI InChI=1S/C32H43N3O9/c1-8-12-35-26-21-13-17(2)14-25(42-7)27(36)19(4)15-20(5)29(44-31(33)39)23(41-6)11-9-10-18(3)30(38)34-22(28(21)37)16-24(26)43-32(35)40/h8-11,15-17,19,23,25,27,29,36-37H,1,12-14H2,2-7H3,(H2,33,39)(H,34,38)/b11-9?,18-10?,20-15+/t17-,19+,23+,25+,27-,29+/m1/s1
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n/an/an/an/a 2.28E+3n/an/an/an/a



Infinity Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Upregulation of Hsp70 in SKOV3 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
Heat shock protein 90 beta


(Canis familiaris)
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/an/a 48n/an/an/an/a



Infinity Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of BODIPY-AG binding to dog Grp94


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
Heat Shock Protein 90 (Hsp90)


(Homo sapiens (human))
BDBM50191368
PNG
(17-amino-17-demethoxygeldanamycin hydroquinone hyd...)
Show SMILES CO[C@H]1C[C@H](C)Cc2c([NH3+])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/C28H41N3O8/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/h7-9,12-14,16,21-22,24,26,32-34H,10-11,29H2,1-6H3,(H2,30,36)(H,31,35)/p+1/b9-7?,15-8?,17-12+/t14-,16+,21+,22+,24-,26+/m1/s1
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n/an/an/an/a 8n/an/an/an/a



Infinity Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Degradation of Her2 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
Heat Shock Protein 90 (Hsp90)


(Homo sapiens (human))
BDBM50191369
PNG
(17-allylamino-17-demethoxygeldanamycin hydroquinon...)
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)cc1oc(=O)n(CC=C)c21
Show InChI InChI=1S/C32H43N3O9/c1-8-12-35-26-21-13-17(2)14-25(42-7)27(36)19(4)15-20(5)29(44-31(33)39)23(41-6)11-9-10-18(3)30(38)34-22(28(21)37)16-24(26)43-32(35)40/h8-11,15-17,19,23,25,27,29,36-37H,1,12-14H2,2-7H3,(H2,33,39)(H,34,38)/b11-9?,18-10?,20-15+/t17-,19+,23+,25+,27-,29+/m1/s1
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n/an/an/an/a 384n/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
Heat Shock Protein 90 (Hsp90)


(Homo sapiens (human))
BDBM50191365
PNG
(Allyl-((12E,16Z,18E)-(7R,9S,10R,11S,14S,15S)-14-ca...)
Show SMILES CO[C@H]1C[C@H](C)Cc2c([NH2+]CC=C)c(O)cc3nc(oc23)C(C)=CC=C[C@H](OC)[C@@H](OC(N)=O)\C(C)=C\[C@H](C)[C@H]1O
Show InChI InChI=1S/C31H43N3O7/c1-8-12-33-26-21-13-17(2)14-25(39-7)27(36)19(4)15-20(5)28(41-31(32)37)24(38-6)11-9-10-18(3)30-34-22(16-23(26)35)29(21)40-30/h8-11,15-17,19,24-25,27-28,33,35-36H,1,12-14H2,2-7H3,(H2,32,37)/p+1/b11-9?,18-10?,20-15+/t17-,19+,24+,25+,27-,28+/m1/s1
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n/an/an/an/a 585n/an/an/an/a



Infinity Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Degradation of Her2 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
Heat shock protein 90 beta


(Canis familiaris)
BDBM50191364
PNG
(17-((S)-amino-3,2-propanediol)-17-demethoxygeldana...)
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)c2NCC(=O)CO
Show InChI InChI=1S/C31H45N3O10/c1-16-10-21-26(33-14-20(36)15-35)23(37)13-22(28(21)39)34-30(40)17(2)8-7-9-24(42-5)29(44-31(32)41)19(4)12-18(3)27(38)25(11-16)43-6/h7-9,12-13,16,18,24-25,27,29,33,35,37-39H,10-11,14-15H2,1-6H3,(H2,32,41)(H,34,40)/b9-7?,17-8?,19-12+/t16-,18+,24+,25+,27-,29+/m1/s1
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n/an/an/an/a 72n/an/an/an/a



Infinity Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of BODIPY-AG binding to dog Grp94


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
Heat shock protein 90 beta


(Canis familiaris)
BDBM50368125
PNG
(ADENOSINE DIPHOSPHATE | ADP)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO[P@@](O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
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n/an/an/an/a 2.10E+4n/an/an/an/a



Infinity Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of BODIPY-AG binding to dog Grp94


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
3D
3D Structure (crystal)
Heat Shock Protein 90 (Hsp90)


(Homo sapiens (human))
BDBM50191366
PNG
(17-((S)-amino-3,2-propanediol)-17-demethoxygeldana...)
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)c2[NH2+]C[C@H](O)CO
Show InChI InChI=1S/C31H47N3O10/c1-16-10-21-26(33-14-20(36)15-35)23(37)13-22(28(21)39)34-30(40)17(2)8-7-9-24(42-5)29(44-31(32)41)19(4)12-18(3)27(38)25(11-16)43-6/h7-9,12-13,16,18,20,24-25,27,29,33,35-39H,10-11,14-15H2,1-6H3,(H2,32,41)(H,34,40)/p+1/b9-7?,17-8?,19-12+/t16-,18+,20+,24+,25+,27-,29+/m1/s1
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n/an/an/an/a>1.00E+4n/an/an/an/a



Infinity Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Upregulation of Hsp70 in SKOV3 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
Heat shock protein 90 beta


(Canis familiaris)
BDBM31996
PNG
(17-(dimethylaminoethylamino)-17-demethoxygeldanamy...)
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=CCN(C)C
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/h9-12,16-18,20,25-26,28,30,37-39H,13-15H2,1-8H3,(H2,33,41)(H,35,40)/b11-9?,19-10?,21-16+,34-12?/t18-,20+,25+,26+,28-,30+/m1/s1
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n/an/an/an/a 65n/an/an/an/a



Infinity Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of BODIPY-AG binding to dog Grp94


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
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=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/an/a 53n/an/an/an/a



Infinity Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Degradation of Her2 in SKOV3 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
Heat Shock Protein 90 (Hsp90)


(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/an/a 19n/an/an/an/a



Infinity Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Degradation of Her2 in SKOV3 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
Heat Shock Protein 90 (Hsp90)


(Homo sapiens (human))
BDBM50191367
PNG
(17-allylamino-17-demethoxygeldanamycin hydroquinon...)
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)c2[NH2+]CC=C
Show InChI InChI=1S/C31H45N3O8/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/h8-11,15-17,19,24-25,27,29,33,35-37H,1,12-14H2,2-7H3,(H2,32,39)(H,34,38)/p+1/b11-9?,18-10?,20-15+/t17-,19+,24+,25+,27-,29+/m1/s1
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n/an/an/an/a 20n/an/an/an/a



Infinity Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Degradation of Her2 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
Heat Shock Protein 90 (Hsp90)


(Homo sapiens (human))
BDBM50191363
PNG
(17-allylamino-17-demethoxygeldanamycin hydroquinon...)
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)cc1OCC(=O)N(CC=C)c21
Show InChI InChI=1S/C33H45N3O9/c1-8-12-36-27(37)17-44-25-16-23-30(39)22(28(25)36)13-18(2)14-26(43-7)29(38)20(4)15-21(5)31(45-33(34)41)24(42-6)11-9-10-19(3)32(40)35-23/h8-11,15-16,18,20,24,26,29,31,38-39H,1,12-14,17H2,2-7H3,(H2,34,41)(H,35,40)/b11-9?,19-10?,21-15+/t18-,20+,24+,26+,29-,31+/m1/s1
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n/an/an/an/a 311n/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
Heat Shock Protein 90 (Hsp90)


(Homo sapiens (human))
BDBM50191363
PNG
(17-allylamino-17-demethoxygeldanamycin hydroquinon...)
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)cc1OCC(=O)N(CC=C)c21
Show InChI InChI=1S/C33H45N3O9/c1-8-12-36-27(37)17-44-25-16-23-30(39)22(28(25)36)13-18(2)14-26(43-7)29(38)20(4)15-21(5)31(45-33(34)41)24(42-6)11-9-10-19(3)32(40)35-23/h8-11,15-16,18,20,24,26,29,31,38-39H,1,12-14,17H2,2-7H3,(H2,34,41)(H,35,40)/b11-9?,19-10?,21-15+/t18-,20+,24+,26+,29-,31+/m1/s1
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n/an/an/an/a 190n/an/an/an/a



Infinity Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Degradation of Her2 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
Heat Shock Protein 90 (Hsp90)


(Homo sapiens (human))
BDBM50191367
PNG
(17-allylamino-17-demethoxygeldanamycin hydroquinon...)
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)c2[NH2+]CC=C
Show InChI InChI=1S/C31H45N3O8/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/h8-11,15-17,19,24-25,27,29,33,35-37H,1,12-14H2,2-7H3,(H2,32,39)(H,34,38)/p+1/b11-9?,18-10?,20-15+/t17-,19+,24+,25+,27-,29+/m1/s1
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n/an/an/an/a 27n/an/an/an/a



Infinity Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Degradation of Her2 in SKOV3 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
Heat shock protein 90 beta


(Canis familiaris)
BDBM50191367
PNG
(17-allylamino-17-demethoxygeldanamycin hydroquinon...)
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)c2[NH2+]CC=C
Show InChI InChI=1S/C31H45N3O8/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/h8-11,15-17,19,24-25,27,29,33,35-37H,1,12-14H2,2-7H3,(H2,32,39)(H,34,38)/p+1/b11-9?,18-10?,20-15+/t17-,19+,24+,25+,27-,29+/m1/s1
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n/an/an/an/a 119n/an/an/an/a



Infinity Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of BODIPY-AG binding to dog Grp94


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
Heat Shock Protein 90 (Hsp90)


(Homo sapiens (human))
BDBM50191369
PNG
(17-allylamino-17-demethoxygeldanamycin hydroquinon...)
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)cc1oc(=O)n(CC=C)c21
Show InChI InChI=1S/C32H43N3O9/c1-8-12-35-26-21-13-17(2)14-25(42-7)27(36)19(4)15-20(5)29(44-31(33)39)23(41-6)11-9-10-18(3)30(38)34-22(28(21)37)16-24(26)43-32(35)40/h8-11,15-17,19,23,25,27,29,36-37H,1,12-14H2,2-7H3,(H2,33,39)(H,34,38)/b11-9?,18-10?,20-15+/t17-,19+,23+,25+,27-,29+/m1/s1
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n/an/an/an/a 1.05E+3n/an/an/an/a



Infinity Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Degradation of Her2 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
Heat Shock Protein 90 (Hsp90)


(Homo sapiens (human))
BDBM50191364
PNG
(17-((S)-amino-3,2-propanediol)-17-demethoxygeldana...)
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)c2NCC(=O)CO
Show InChI InChI=1S/C31H45N3O10/c1-16-10-21-26(33-14-20(36)15-35)23(37)13-22(28(21)39)34-30(40)17(2)8-7-9-24(42-5)29(44-31(32)41)19(4)12-18(3)27(38)25(11-16)43-6/h7-9,12-13,16,18,24-25,27,29,33,35,37-39H,10-11,14-15H2,1-6H3,(H2,32,41)(H,34,40)/b9-7?,17-8?,19-12+/t16-,18+,24+,25+,27-,29+/m1/s1
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n/an/an/an/a 141n/an/an/an/a



Infinity Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Degradation of Her2 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
Heat Shock Protein 90 (Hsp90)


(Homo sapiens (human))
BDBM50191367
PNG
(17-allylamino-17-demethoxygeldanamycin hydroquinon...)
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)c2[NH2+]CC=C
Show InChI InChI=1S/C31H45N3O8/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/h8-11,15-17,19,24-25,27,29,33,35-37H,1,12-14H2,2-7H3,(H2,32,39)(H,34,38)/p+1/b11-9?,18-10?,20-15+/t17-,19+,24+,25+,27-,29+/m1/s1
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n/an/an/an/a 22n/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
Heat Shock Protein 90 (Hsp90)


(Homo sapiens (human))
BDBM50191368
PNG
(17-amino-17-demethoxygeldanamycin hydroquinone hyd...)
Show SMILES CO[C@H]1C[C@H](C)Cc2c([NH3+])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/C28H41N3O8/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/h7-9,12-14,16,21-22,24,26,32-34H,10-11,29H2,1-6H3,(H2,30,36)(H,31,35)/p+1/b9-7?,15-8?,17-12+/t14-,16+,21+,22+,24-,26+/m1/s1
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n/an/an/an/a 10n/an/an/an/a



Infinity Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Upregulation of Hsp70 in SKOV3 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
Heat Shock Protein 90 (Hsp90)


(Homo sapiens (human))
BDBM50191363
PNG
(17-allylamino-17-demethoxygeldanamycin hydroquinon...)
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)cc1OCC(=O)N(CC=C)c21
Show InChI InChI=1S/C33H45N3O9/c1-8-12-36-27(37)17-44-25-16-23-30(39)22(28(25)36)13-18(2)14-26(43-7)29(38)20(4)15-21(5)31(45-33(34)41)24(42-6)11-9-10-19(3)32(40)35-23/h8-11,15-16,18,20,24,26,29,31,38-39H,1,12-14,17H2,2-7H3,(H2,34,41)(H,35,40)/b11-9?,19-10?,21-15+/t18-,20+,24+,26+,29-,31+/m1/s1
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n/an/an/an/a 1.01E+3n/an/an/an/a



Infinity Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Upregulation of Hsp70 in SKOV3 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
Heat Shock Protein 90 (Hsp90)


(Homo sapiens (human))
BDBM50191366
PNG
(17-((S)-amino-3,2-propanediol)-17-demethoxygeldana...)
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)c2[NH2+]C[C@H](O)CO
Show InChI InChI=1S/C31H47N3O10/c1-16-10-21-26(33-14-20(36)15-35)23(37)13-22(28(21)39)34-30(40)17(2)8-7-9-24(42-5)29(44-31(32)41)19(4)12-18(3)27(38)25(11-16)43-6/h7-9,12-13,16,18,20,24-25,27,29,33,35-39H,10-11,14-15H2,1-6H3,(H2,32,41)(H,34,40)/p+1/b9-7?,17-8?,19-12+/t16-,18+,20+,24+,25+,27-,29+/m1/s1
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n/an/an/an/a 102n/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
Heat Shock Protein 90 (Hsp90)


(Homo sapiens (human))
BDBM50191363
PNG
(17-allylamino-17-demethoxygeldanamycin hydroquinon...)
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)cc1OCC(=O)N(CC=C)c21
Show InChI InChI=1S/C33H45N3O9/c1-8-12-36-27(37)17-44-25-16-23-30(39)22(28(25)36)13-18(2)14-26(43-7)29(38)20(4)15-21(5)31(45-33(34)41)24(42-6)11-9-10-19(3)32(40)35-23/h8-11,15-16,18,20,24,26,29,31,38-39H,1,12-14,17H2,2-7H3,(H2,34,41)(H,35,40)/b11-9?,19-10?,21-15+/t18-,20+,24+,26+,29-,31+/m1/s1
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n/an/an/an/a 415n/an/an/an/a



Infinity Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Degradation of Her2 in SKOV3 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
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=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/an/a 6n/an/an/an/a



Infinity Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Upregulation of Hsp70 in SKOV3 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
Heat Shock Protein 90 (Hsp90)


(Homo sapiens (human))
BDBM50191369
PNG
(17-allylamino-17-demethoxygeldanamycin hydroquinon...)
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)cc1oc(=O)n(CC=C)c21
Show InChI InChI=1S/C32H43N3O9/c1-8-12-35-26-21-13-17(2)14-25(42-7)27(36)19(4)15-20(5)29(44-31(33)39)23(41-6)11-9-10-18(3)30(38)34-22(28(21)37)16-24(26)43-32(35)40/h8-11,15-17,19,23,25,27,29,36-37H,1,12-14H2,2-7H3,(H2,33,39)(H,34,38)/b11-9?,18-10?,20-15+/t17-,19+,23+,25+,27-,29+/m1/s1
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n/an/an/an/a 742n/an/an/an/a



Infinity Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Degradation of Her2 in SKOV3 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
* indicates data uncertainty>20%