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Compile Data Set for Download or QSAR

Found 72 hits with Last Name = 'foley' and Initial = 'be'   
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 HSP 90-alpha/90-beta


(Homo sapiens (Human))		BDBM50450704
PNG
(CHEMBL560895 | SNX-2112)
Show SMILES CC1(C)Cc2c(c(nn2-c2ccc(C(N)=O)c(N[C@H]3CC[C@H](O)CC3)c2)C(F)(F)F)C(=O)C1 |r,wU:18.18,wD:21.22,(-2.35,-2,;-2.38,-.77,;-3.43,-.12,;-1.03,-1.55,;.3,-.77,;.3,.77,;1.76,1.24,;2.66,.02,;1.76,-1.24,;2.24,-2.7,;1.13,-3.76,;1.5,-5.26,;2.98,-5.68,;3.35,-7.18,;4.53,-7.52,;2.46,-8.03,;4.09,-4.62,;5.57,-5.04,;6.68,-3.97,;6.3,-2.47,;7.41,-1.4,;8.89,-1.82,;9.77,-.96,;9.27,-3.32,;8.16,-4.39,;3.72,-3.12,;2.24,2.7,;3.44,2.95,;1.41,3.61,;2.62,3.87,;-1.03,1.55,;-1.03,2.79,;-2.38,.77,)|
Show InChI InChI=1S/C23H27F3N4O3/c1-22(2)10-17-19(18(32)11-22)20(23(24,25)26)29-30(17)13-5-8-15(21(27)33)16(9-13)28-12-3-6-14(31)7-4-12/h5,8-9,12,14,28,31H,3-4,6-7,10-11H2,1-2H3,(H2,27,33)/t12-,14-
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n/an/a 1n/an/an/an/an/an/a



Serenex Inc

Curated by ChEMBL


Assay Description
Inhibition of Hsp90 in human A375 cells assessed as pS6 degradation after 24 hrs by high content screening

J Med Chem 52: 4288-305 (2009)


Article DOI: 10.1021/jm900230j
BindingDB Entry DOI: 10.7270/Q2MK6GQJ
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Heat shock protein HSP 90-alpha/90-beta


(Homo sapiens (Human))		BDBM50450704
PNG
(CHEMBL560895 | SNX-2112)
Show SMILES CC1(C)Cc2c(c(nn2-c2ccc(C(N)=O)c(N[C@H]3CC[C@H](O)CC3)c2)C(F)(F)F)C(=O)C1 |r,wU:18.18,wD:21.22,(-2.35,-2,;-2.38,-.77,;-3.43,-.12,;-1.03,-1.55,;.3,-.77,;.3,.77,;1.76,1.24,;2.66,.02,;1.76,-1.24,;2.24,-2.7,;1.13,-3.76,;1.5,-5.26,;2.98,-5.68,;3.35,-7.18,;4.53,-7.52,;2.46,-8.03,;4.09,-4.62,;5.57,-5.04,;6.68,-3.97,;6.3,-2.47,;7.41,-1.4,;8.89,-1.82,;9.77,-.96,;9.27,-3.32,;8.16,-4.39,;3.72,-3.12,;2.24,2.7,;3.44,2.95,;1.41,3.61,;2.62,3.87,;-1.03,1.55,;-1.03,2.79,;-2.38,.77,)|
Show InChI InChI=1S/C23H27F3N4O3/c1-22(2)10-17-19(18(32)11-22)20(23(24,25)26)29-30(17)13-5-8-15(21(27)33)16(9-13)28-12-3-6-14(31)7-4-12/h5,8-9,12,14,28,31H,3-4,6-7,10-11H2,1-2H3,(H2,27,33)/t12-,14-
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n/an/a 2n/an/an/an/an/an/a



Serenex Inc

Curated by ChEMBL


Assay Description
Inhibition of Hsp90 in human A375 cells assessed as Hsp70 induction after 24 hrs by high content screening

J Med Chem 52: 4288-305 (2009)


Article DOI: 10.1021/jm900230j
BindingDB Entry DOI: 10.7270/Q2MK6GQJ
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Heat shock protein HSP 90-alpha/90-beta


(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 |r,c:7,23,t:15,21,34|
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 3n/an/an/an/an/an/a



Serenex Inc

Curated by ChEMBL


Assay Description
Inhibition of Hsp90 in human AU565 cells assessed as Her2 degradation after 24 hrs by high content screening

J Med Chem 52: 4288-305 (2009)


Article DOI: 10.1021/jm900230j
BindingDB Entry DOI: 10.7270/Q2MK6GQJ
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))		BDBM50379853
PNG
(CHEMBL2011854)
Show SMILES Cc1cn(c2CC(C)(C)CC(=O)c12)-c1ccc2c(C)nc(N)nc2c1
Show InChI InChI=1S/C20H22N4O/c1-11-10-24(16-8-20(3,4)9-17(25)18(11)16)13-5-6-14-12(2)22-19(21)23-15(14)7-13/h5-7,10H,8-9H2,1-4H3,(H2,21,22,23)
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n/an/a 4n/an/an/an/an/an/a



Serenex Inc.

Curated by ChEMBL


Assay Description
Inhibition of HSP90-mediated Her2 degradation in human AU565 cells after 24 hrs by ELISA

Bioorg Med Chem Lett 22: 2550-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.137
BindingDB Entry DOI: 10.7270/Q2WQ04TB
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha/90-beta


(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 |r,c:7,23,t:15,21,34|
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 4n/an/an/an/an/an/a



Serenex Inc

Curated by ChEMBL


Assay Description
Inhibition of Hsp90 in human A375 cells assessed as Hsp70 induction after 24 hrs by high content screening

J Med Chem 52: 4288-305 (2009)


Article DOI: 10.1021/jm900230j
BindingDB Entry DOI: 10.7270/Q2MK6GQJ
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))		BDBM50379853
PNG
(CHEMBL2011854)
Show SMILES Cc1cn(c2CC(C)(C)CC(=O)c12)-c1ccc2c(C)nc(N)nc2c1
Show InChI InChI=1S/C20H22N4O/c1-11-10-24(16-8-20(3,4)9-17(25)18(11)16)13-5-6-14-12(2)22-19(21)23-15(14)7-13/h5-7,10H,8-9H2,1-4H3,(H2,21,22,23)
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n/an/a 5n/an/an/an/an/an/a



Serenex Inc.

Curated by ChEMBL


Assay Description
Inhibition of HSP90 in human A375 cells assessed as induction of HSP70 synthesis after 24 hrs by TRITC assay

Bioorg Med Chem Lett 22: 2550-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.137
BindingDB Entry DOI: 10.7270/Q2WQ04TB
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha/90-beta


(Homo sapiens (Human))		BDBM50480378
PNG
(CHEMBL563608)
Show SMILES Cc1cn(c2CC(C)(C)CC(=O)c12)-c1ccc(C(N)=O)c(N[C@H]2CC[C@H](O)CC2)c1 |r,wU:22.23,wD:25.27,(2.14,2.41,;1.76,1.24,;2.66,.02,;1.76,-1.24,;.3,-.77,;-1.03,-1.55,;-2.38,-.77,;-2.35,-2,;-3.43,-.12,;-2.38,.77,;-1.03,1.55,;-1.03,2.79,;.3,.77,;2.24,-2.7,;1.13,-3.76,;1.5,-5.26,;2.98,-5.68,;3.35,-7.18,;4.53,-7.52,;2.46,-8.03,;4.09,-4.62,;5.57,-5.04,;6.68,-3.97,;6.3,-2.47,;7.41,-1.4,;8.89,-1.82,;9.77,-.96,;9.27,-3.32,;8.16,-4.39,;3.72,-3.12,)|
Show InChI InChI=1S/C24H31N3O3/c1-14-13-27(20-11-24(2,3)12-21(29)22(14)20)16-6-9-18(23(25)30)19(10-16)26-15-4-7-17(28)8-5-15/h6,9-10,13,15,17,26,28H,4-5,7-8,11-12H2,1-3H3,(H2,25,30)/t15-,17-
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n/an/a 7n/an/an/an/an/an/a



Serenex Inc

Curated by ChEMBL


Assay Description
Inhibition of Hsp90 in human A375 cells assessed as pS6 degradation after 24 hrs by high content screening

J Med Chem 52: 4288-305 (2009)


Article DOI: 10.1021/jm900230j
BindingDB Entry DOI: 10.7270/Q2MK6GQJ
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Heat shock protein HSP 90-alpha/90-beta


(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 |r,c:7,23,t:15,21,34|
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 8n/an/an/an/an/an/a



Serenex Inc

Curated by ChEMBL


Assay Description
Inhibition of Hsp90 in human AU565 cells assessed as pERK degradation after 24 hrs by high content screening

J Med Chem 52: 4288-305 (2009)


Article DOI: 10.1021/jm900230j
BindingDB Entry DOI: 10.7270/Q2MK6GQJ
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha/90-beta


(Homo sapiens (Human))		BDBM50480379
PNG
(CHEMBL553939 | SNX-5422)
Show SMILES CS(O)(=O)=O.CC1(C)Cc2c(c(nn2-c2ccc(C(N)=O)c(N[C@H]3CC[C@@H](CC3)OC(=O)CN)c2)C(F)(F)F)C(=O)C1 |r,wU:26.29,wD:23.22,(1.33,-.46,;1.33,.77,;1.33,2,;.27,.15,;2.4,.15,;6.56,.62,;6.53,1.85,;5.48,2.5,;7.88,1.07,;9.21,1.85,;9.21,3.39,;10.67,3.86,;11.57,2.64,;10.67,1.39,;11.15,-.08,;10.22,-1.3,;10.82,-2.72,;12.34,-2.91,;12.93,-4.34,;14.16,-4.49,;12.19,-5.31,;13.28,-1.69,;14.81,-1.88,;15.74,-.65,;17.27,-.85,;18.2,.38,;17.6,1.8,;16.07,1.99,;15.14,.76,;18.52,3.03,;17.92,4.45,;16.7,4.6,;18.85,5.68,;18.37,6.82,;12.68,-.27,;11.15,5.32,;12.35,5.58,;10.32,6.24,;11.53,6.49,;7.88,4.18,;7.88,5.41,;6.53,3.39,)|
Show InChI InChI=1S/C25H30F3N5O4.CH4O3S/c1-24(2)10-18-21(19(34)11-24)22(25(26,27)28)32-33(18)14-5-8-16(23(30)36)17(9-14)31-13-3-6-15(7-4-13)37-20(35)12-29;1-5(2,3)4/h5,8-9,13,15,31H,3-4,6-7,10-12,29H2,1-2H3,(H2,30,36);1H3,(H,2,3,4)/t13-,15-;
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n/an/a 11n/an/an/an/an/an/a



Serenex Inc

Curated by ChEMBL


Assay Description
Inhibition of Hsp90 in human AU565 cells assessed as pERK degradation after 24 hrs by high content screening

J Med Chem 52: 4288-305 (2009)


Article DOI: 10.1021/jm900230j
BindingDB Entry DOI: 10.7270/Q2MK6GQJ
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))		BDBM50379853
PNG
(CHEMBL2011854)
Show SMILES Cc1cn(c2CC(C)(C)CC(=O)c12)-c1ccc2c(C)nc(N)nc2c1
Show InChI InChI=1S/C20H22N4O/c1-11-10-24(16-8-20(3,4)9-17(25)18(11)16)13-5-6-14-12(2)22-19(21)23-15(14)7-13/h5-7,10H,8-9H2,1-4H3,(H2,21,22,23)
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n/an/a 11n/an/an/an/an/an/a



Serenex Inc.

Curated by ChEMBL


Assay Description
Inhibition of HSP90-mediated pS6 phosphorylation in human A375 cells after 24 hrs by TRITC assay

Bioorg Med Chem Lett 22: 2550-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.137
BindingDB Entry DOI: 10.7270/Q2WQ04TB
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha/90-beta


(Homo sapiens (Human))		BDBM50480379
PNG
(CHEMBL553939 | SNX-5422)
Show SMILES CS(O)(=O)=O.CC1(C)Cc2c(c(nn2-c2ccc(C(N)=O)c(N[C@H]3CC[C@@H](CC3)OC(=O)CN)c2)C(F)(F)F)C(=O)C1 |r,wU:26.29,wD:23.22,(1.33,-.46,;1.33,.77,;1.33,2,;.27,.15,;2.4,.15,;6.56,.62,;6.53,1.85,;5.48,2.5,;7.88,1.07,;9.21,1.85,;9.21,3.39,;10.67,3.86,;11.57,2.64,;10.67,1.39,;11.15,-.08,;10.22,-1.3,;10.82,-2.72,;12.34,-2.91,;12.93,-4.34,;14.16,-4.49,;12.19,-5.31,;13.28,-1.69,;14.81,-1.88,;15.74,-.65,;17.27,-.85,;18.2,.38,;17.6,1.8,;16.07,1.99,;15.14,.76,;18.52,3.03,;17.92,4.45,;16.7,4.6,;18.85,5.68,;18.37,6.82,;12.68,-.27,;11.15,5.32,;12.35,5.58,;10.32,6.24,;11.53,6.49,;7.88,4.18,;7.88,5.41,;6.53,3.39,)|
Show InChI InChI=1S/C25H30F3N5O4.CH4O3S/c1-24(2)10-18-21(19(34)11-24)22(25(26,27)28)32-33(18)14-5-8-16(23(30)36)17(9-14)31-13-3-6-15(7-4-13)37-20(35)12-29;1-5(2,3)4/h5,8-9,13,15,31H,3-4,6-7,10-12,29H2,1-2H3,(H2,30,36);1H3,(H,2,3,4)/t13-,15-;
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n/an/a 13n/an/an/an/an/an/a



Serenex Inc

Curated by ChEMBL


Assay Description
Inhibition of Hsp90 in human A375 cells assessed as Hsp70 induction after 24 hrs by high content screening

J Med Chem 52: 4288-305 (2009)


Article DOI: 10.1021/jm900230j
BindingDB Entry DOI: 10.7270/Q2MK6GQJ
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha/90-beta


(Homo sapiens (Human))		BDBM50480378
PNG
(CHEMBL563608)
Show SMILES Cc1cn(c2CC(C)(C)CC(=O)c12)-c1ccc(C(N)=O)c(N[C@H]2CC[C@H](O)CC2)c1 |r,wU:22.23,wD:25.27,(2.14,2.41,;1.76,1.24,;2.66,.02,;1.76,-1.24,;.3,-.77,;-1.03,-1.55,;-2.38,-.77,;-2.35,-2,;-3.43,-.12,;-2.38,.77,;-1.03,1.55,;-1.03,2.79,;.3,.77,;2.24,-2.7,;1.13,-3.76,;1.5,-5.26,;2.98,-5.68,;3.35,-7.18,;4.53,-7.52,;2.46,-8.03,;4.09,-4.62,;5.57,-5.04,;6.68,-3.97,;6.3,-2.47,;7.41,-1.4,;8.89,-1.82,;9.77,-.96,;9.27,-3.32,;8.16,-4.39,;3.72,-3.12,)|
Show InChI InChI=1S/C24H31N3O3/c1-14-13-27(20-11-24(2,3)12-21(29)22(14)20)16-6-9-18(23(25)30)19(10-16)26-15-4-7-17(28)8-5-15/h6,9-10,13,15,17,26,28H,4-5,7-8,11-12H2,1-3H3,(H2,25,30)/t15-,17-
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n/an/a 14n/an/an/an/an/an/a



Serenex Inc

Curated by ChEMBL


Assay Description
Inhibition of Hsp90 in human A375 cells assessed as Hsp70 induction after 24 hrs by high content screening

J Med Chem 52: 4288-305 (2009)


Article DOI: 10.1021/jm900230j
BindingDB Entry DOI: 10.7270/Q2MK6GQJ
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Heat shock protein HSP 90-alpha/90-beta


(Homo sapiens (Human))		BDBM50480378
PNG
(CHEMBL563608)
Show SMILES Cc1cn(c2CC(C)(C)CC(=O)c12)-c1ccc(C(N)=O)c(N[C@H]2CC[C@H](O)CC2)c1 |r,wU:22.23,wD:25.27,(2.14,2.41,;1.76,1.24,;2.66,.02,;1.76,-1.24,;.3,-.77,;-1.03,-1.55,;-2.38,-.77,;-2.35,-2,;-3.43,-.12,;-2.38,.77,;-1.03,1.55,;-1.03,2.79,;.3,.77,;2.24,-2.7,;1.13,-3.76,;1.5,-5.26,;2.98,-5.68,;3.35,-7.18,;4.53,-7.52,;2.46,-8.03,;4.09,-4.62,;5.57,-5.04,;6.68,-3.97,;6.3,-2.47,;7.41,-1.4,;8.89,-1.82,;9.77,-.96,;9.27,-3.32,;8.16,-4.39,;3.72,-3.12,)|
Show InChI InChI=1S/C24H31N3O3/c1-14-13-27(20-11-24(2,3)12-21(29)22(14)20)16-6-9-18(23(25)30)19(10-16)26-15-4-7-17(28)8-5-15/h6,9-10,13,15,17,26,28H,4-5,7-8,11-12H2,1-3H3,(H2,25,30)/t15-,17-
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n/an/a 16n/an/an/an/an/an/a



Serenex Inc

Curated by ChEMBL


Assay Description
Inhibition of Hsp90 in human AU565 cells assessed as pERK degradation after 24 hrs by high content screening

J Med Chem 52: 4288-305 (2009)


Article DOI: 10.1021/jm900230j
BindingDB Entry DOI: 10.7270/Q2MK6GQJ
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Heat shock protein HSP 90-alpha/90-beta


(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 |r,c:7,23,t:15,21,34|
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 32n/an/an/an/an/an/a



Serenex Inc

Curated by ChEMBL


Assay Description
Inhibition of Hsp90 in human A375 cells assessed as pS6 degradation after 24 hrs by high content screening

J Med Chem 52: 4288-305 (2009)


Article DOI: 10.1021/jm900230j
BindingDB Entry DOI: 10.7270/Q2MK6GQJ
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))		BDBM50379853
PNG
(CHEMBL2011854)
Show SMILES Cc1cn(c2CC(C)(C)CC(=O)c12)-c1ccc2c(C)nc(N)nc2c1
Show InChI InChI=1S/C20H22N4O/c1-11-10-24(16-8-20(3,4)9-17(25)18(11)16)13-5-6-14-12(2)22-19(21)23-15(14)7-13/h5-7,10H,8-9H2,1-4H3,(H2,21,22,23)
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n/an/a 36n/an/an/an/an/an/a



Serenex Inc.

Curated by ChEMBL


Assay Description
Inhibition of HSP90-mediated Erk phosphorylation in human AU565 cells after 24 hrs by TRITC assay

Bioorg Med Chem Lett 22: 2550-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.137
BindingDB Entry DOI: 10.7270/Q2WQ04TB
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha/90-beta


(Homo sapiens (Human))		BDBM50450704
PNG
(CHEMBL560895 | SNX-2112)
Show SMILES CC1(C)Cc2c(c(nn2-c2ccc(C(N)=O)c(N[C@H]3CC[C@H](O)CC3)c2)C(F)(F)F)C(=O)C1 |r,wU:18.18,wD:21.22,(-2.35,-2,;-2.38,-.77,;-3.43,-.12,;-1.03,-1.55,;.3,-.77,;.3,.77,;1.76,1.24,;2.66,.02,;1.76,-1.24,;2.24,-2.7,;1.13,-3.76,;1.5,-5.26,;2.98,-5.68,;3.35,-7.18,;4.53,-7.52,;2.46,-8.03,;4.09,-4.62,;5.57,-5.04,;6.68,-3.97,;6.3,-2.47,;7.41,-1.4,;8.89,-1.82,;9.77,-.96,;9.27,-3.32,;8.16,-4.39,;3.72,-3.12,;2.24,2.7,;3.44,2.95,;1.41,3.61,;2.62,3.87,;-1.03,1.55,;-1.03,2.79,;-2.38,.77,)|
Show InChI InChI=1S/C23H27F3N4O3/c1-22(2)10-17-19(18(32)11-22)20(23(24,25)26)29-30(17)13-5-8-15(21(27)33)16(9-13)28-12-3-6-14(31)7-4-12/h5,8-9,12,14,28,31H,3-4,6-7,10-11H2,1-2H3,(H2,27,33)/t12-,14-
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n/an/a 41n/an/an/an/an/an/a



Serenex Inc

Curated by ChEMBL


Assay Description
Inhibition of Hsp90 in human AU565 cells assessed as pERK degradation after 24 hrs by high content screening

J Med Chem 52: 4288-305 (2009)


Article DOI: 10.1021/jm900230j
BindingDB Entry DOI: 10.7270/Q2MK6GQJ
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Heat shock protein HSP 90-alpha/90-beta


(Homo sapiens (Human))		BDBM50480374
PNG
(CHEMBL560955)
Show SMILES COc1cc(Nc2cc(ccc2C(N)=O)-n2cc(C)c3c2CC(C)(C)CC3=O)cc(OC)c1OC
Show InChI InChI=1S/C27H31N3O5/c1-15-14-30(20-12-27(2,3)13-21(31)24(15)20)17-7-8-18(26(28)32)19(11-17)29-16-9-22(33-4)25(35-6)23(10-16)34-5/h7-11,14,29H,12-13H2,1-6H3,(H2,28,32)
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n/an/a 46n/an/an/an/an/an/a



Serenex Inc

Curated by ChEMBL


Assay Description
Inhibition of Hsp90 in human AU565 cells assessed as Her2 degradation after 24 hrs by high content screening

J Med Chem 52: 4288-305 (2009)


Article DOI: 10.1021/jm900230j
BindingDB Entry DOI: 10.7270/Q2MK6GQJ
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha/90-beta


(Homo sapiens (Human))		BDBM50480379
PNG
(CHEMBL553939 | SNX-5422)
Show SMILES CS(O)(=O)=O.CC1(C)Cc2c(c(nn2-c2ccc(C(N)=O)c(N[C@H]3CC[C@@H](CC3)OC(=O)CN)c2)C(F)(F)F)C(=O)C1 |r,wU:26.29,wD:23.22,(1.33,-.46,;1.33,.77,;1.33,2,;.27,.15,;2.4,.15,;6.56,.62,;6.53,1.85,;5.48,2.5,;7.88,1.07,;9.21,1.85,;9.21,3.39,;10.67,3.86,;11.57,2.64,;10.67,1.39,;11.15,-.08,;10.22,-1.3,;10.82,-2.72,;12.34,-2.91,;12.93,-4.34,;14.16,-4.49,;12.19,-5.31,;13.28,-1.69,;14.81,-1.88,;15.74,-.65,;17.27,-.85,;18.2,.38,;17.6,1.8,;16.07,1.99,;15.14,.76,;18.52,3.03,;17.92,4.45,;16.7,4.6,;18.85,5.68,;18.37,6.82,;12.68,-.27,;11.15,5.32,;12.35,5.58,;10.32,6.24,;11.53,6.49,;7.88,4.18,;7.88,5.41,;6.53,3.39,)|
Show InChI InChI=1S/C25H30F3N5O4.CH4O3S/c1-24(2)10-18-21(19(34)11-24)22(25(26,27)28)32-33(18)14-5-8-16(23(30)36)17(9-14)31-13-3-6-15(7-4-13)37-20(35)12-29;1-5(2,3)4/h5,8-9,13,15,31H,3-4,6-7,10-12,29H2,1-2H3,(H2,30,36);1H3,(H,2,3,4)/t13-,15-;
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n/an/a 61n/an/an/an/an/an/a



Serenex Inc

Curated by ChEMBL


Assay Description
Inhibition of Hsp90 in human A375 cells assessed as pS6 degradation after 24 hrs by high content screening

J Med Chem 52: 4288-305 (2009)


Article DOI: 10.1021/jm900230j
BindingDB Entry DOI: 10.7270/Q2MK6GQJ
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))		BDBM50379848
PNG
(CHEMBL2011850)
Show SMILES CCCCSc1c(ccc2c(N)ncnc12)-n1cc(C)c2c1CC(C)(C)CC2=O
Show InChI InChI=1S/C23H28N4OS/c1-5-6-9-29-21-16(8-7-15-20(21)25-13-26-22(15)24)27-12-14(2)19-17(27)10-23(3,4)11-18(19)28/h7-8,12-13H,5-6,9-11H2,1-4H3,(H2,24,25,26)
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n/an/a 401n/an/an/an/an/an/a



Serenex Inc.

Curated by ChEMBL


Assay Description
Inhibition of HSP90-mediated Her2 degradation in human SKBR3 cells after 24 hrs by ELISA

Bioorg Med Chem Lett 22: 2550-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.137
BindingDB Entry DOI: 10.7270/Q2WQ04TB
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha/90-beta


(Homo sapiens (Human))		BDBM50480372
PNG
(CHEMBL562990)
Show SMILES COc1cc(Nc2cc(ccc2C(N)=O)-n2c(C)cc3c2CC(C)(C)CC3=O)cc(OC)c1OC
Show InChI InChI=1S/C27H31N3O5/c1-15-9-19-21(13-27(2,3)14-22(19)31)30(15)17-7-8-18(26(28)32)20(12-17)29-16-10-23(33-4)25(35-6)24(11-16)34-5/h7-12,29H,13-14H2,1-6H3,(H2,28,32)
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n/an/a 490n/an/an/an/an/an/a



Serenex Inc

Curated by ChEMBL


Assay Description
Inhibition of Hsp90 in human AU565 cells assessed as Her2 degradation after 24 hrs by high content screening

J Med Chem 52: 4288-305 (2009)


Article DOI: 10.1021/jm900230j
BindingDB Entry DOI: 10.7270/Q2MK6GQJ
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Heat shock protein HSP 90-beta


(Homo sapiens (Human))		BDBM50379854
PNG
(CHEMBL2011855)
Show SMILES Cc1c(C)n(c2CC(C)(C)CC(=O)c12)-c1ccc2c(N)ncnc2c1
Show InChI InChI=1S/C20H22N4O/c1-11-12(2)24(16-8-20(3,4)9-17(25)18(11)16)13-5-6-14-15(7-13)22-10-23-19(14)21/h5-7,10H,8-9H2,1-4H3,(H2,21,22,23)
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n/an/a 498n/an/an/an/an/an/a



Serenex Inc.

Curated by ChEMBL


Assay Description
Inhibition of HSP90-mediated Her2 degradation in human AU565 cells after 24 hrs by ELISA

Bioorg Med Chem Lett 22: 2550-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.137
BindingDB Entry DOI: 10.7270/Q2WQ04TB
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))		BDBM50379841
PNG
(CHEMBL2011843)
Show SMILES Cc1cn(c2CC(C)(C)CC(=O)c12)-c1ccc2c(N)ncnc2c1
Show InChI InChI=1S/C19H20N4O/c1-11-9-23(15-7-19(2,3)8-16(24)17(11)15)12-4-5-13-14(6-12)21-10-22-18(13)20/h4-6,9-10H,7-8H2,1-3H3,(H2,20,21,22)
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n/an/a 568n/an/an/an/an/an/a



Serenex Inc.

Curated by ChEMBL


Assay Description
Inhibition of HSP90-mediated Her2 degradation in human SKBR3 cells after 24 hrs by ELISA

Bioorg Med Chem Lett 22: 2550-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.137
BindingDB Entry DOI: 10.7270/Q2WQ04TB
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))		BDBM50379845
PNG
(CHEMBL2011847)
Show SMILES Cc1cn(c2CC(C)(C)CC(=O)c12)-c1ccc2c(N)ncnc2c1F
Show InChI InChI=1S/C19H19FN4O/c1-10-8-24(13-6-19(2,3)7-14(25)15(10)13)12-5-4-11-17(16(12)20)22-9-23-18(11)21/h4-5,8-9H,6-7H2,1-3H3,(H2,21,22,23)
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n/an/a 665n/an/an/an/an/an/a



Serenex Inc.

Curated by ChEMBL


Assay Description
Inhibition of HSP90-mediated Her2 degradation in human SKBR3 cells after 24 hrs by ELISA

Bioorg Med Chem Lett 22: 2550-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.137
BindingDB Entry DOI: 10.7270/Q2WQ04TB
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))		BDBM50379840
PNG
(CHEMBL2011853)
Show SMILES Cc1cn(c2CC(C)(C)CC(=O)c12)-c1ccc2cnc(N)nc2c1
Show InChI InChI=1S/C19H20N4O/c1-11-10-23(15-7-19(2,3)8-16(24)17(11)15)13-5-4-12-9-21-18(20)22-14(12)6-13/h4-6,9-10H,7-8H2,1-3H3,(H2,20,21,22)
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n/an/a 705n/an/an/an/an/an/a



Serenex Inc.

Curated by ChEMBL


Assay Description
Inhibition of HSP90-mediated Her2 degradation in human AU565 cells after 24 hrs by ELISA

Bioorg Med Chem Lett 22: 2550-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.137
BindingDB Entry DOI: 10.7270/Q2WQ04TB
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))		BDBM50379842
PNG
(CHEMBL2011845)
Show SMILES Cc1cn(c2CC(C)(C)CC(=O)c12)-c1ccc2c(N)nc(C)nc2c1
Show InChI InChI=1S/C20H22N4O/c1-11-10-24(16-8-20(3,4)9-17(25)18(11)16)13-5-6-14-15(7-13)22-12(2)23-19(14)21/h5-7,10H,8-9H2,1-4H3,(H2,21,22,23)
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n/an/a 731n/an/an/an/an/an/a



Serenex Inc.

Curated by ChEMBL


Assay Description
Inhibition of HSP90-mediated Her2 degradation in human SKBR3 cells after 24 hrs by ELISA

Bioorg Med Chem Lett 22: 2550-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.137
BindingDB Entry DOI: 10.7270/Q2WQ04TB
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha/90-beta


(Homo sapiens (Human))		BDBM50480395
PNG
(CHEMBL559840)
Show SMILES COc1ccc(Nc2cc(ccc2C(N)=O)-n2c(C)cc3c2CC(C)(C)CC3=O)cc1
Show InChI InChI=1S/C25H27N3O3/c1-15-11-20-22(13-25(2,3)14-23(20)29)28(15)17-7-10-19(24(26)30)21(12-17)27-16-5-8-18(31-4)9-6-16/h5-12,27H,13-14H2,1-4H3,(H2,26,30)
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n/an/a 1.59E+3n/an/an/an/an/an/a



Serenex Inc

Curated by ChEMBL


Assay Description
Inhibition of Hsp90 in human AU565 cells assessed as Her2 degradation after 24 hrs by high content screening

J Med Chem 52: 4288-305 (2009)


Article DOI: 10.1021/jm900230j
BindingDB Entry DOI: 10.7270/Q2MK6GQJ
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha/90-beta


(Homo sapiens (Human))		BDBM50480380
PNG
(CHEMBL552300)
Show SMILES COc1cc(Nc2cc(ccc2C(N)=O)-n2cc(C)c3c2CCCC3=O)cc(OC)c1OC
Show InChI InChI=1S/C25H27N3O5/c1-14-13-28(19-6-5-7-20(29)23(14)19)16-8-9-17(25(26)30)18(12-16)27-15-10-21(31-2)24(33-4)22(11-15)32-3/h8-13,27H,5-7H2,1-4H3,(H2,26,30)
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n/an/a 1.61E+3n/an/an/an/an/an/a



Serenex Inc

Curated by ChEMBL


Assay Description
Inhibition of Hsp90 in human AU565 cells assessed as Her2 degradation after 24 hrs by high content screening

J Med Chem 52: 4288-305 (2009)


Article DOI: 10.1021/jm900230j
BindingDB Entry DOI: 10.7270/Q2MK6GQJ
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha/90-beta


(Homo sapiens (Human))		BDBM50480373
PNG
(CHEMBL563335)
Show SMILES COc1cc(Nc2cc(ccc2C(N)=O)-n2ccc3c2CC(C)(C)CC3=O)cc(OC)c1OC
Show InChI InChI=1S/C26H29N3O5/c1-26(2)13-20-18(21(30)14-26)8-9-29(20)16-6-7-17(25(27)31)19(12-16)28-15-10-22(32-3)24(34-5)23(11-15)33-4/h6-12,28H,13-14H2,1-5H3,(H2,27,31)
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n/an/a 1.83E+3n/an/an/an/an/an/a



Serenex Inc

Curated by ChEMBL


Assay Description
Inhibition of Hsp90 in human AU565 cells assessed as Her2 degradation after 24 hrs by high content screening

J Med Chem 52: 4288-305 (2009)


Article DOI: 10.1021/jm900230j
BindingDB Entry DOI: 10.7270/Q2MK6GQJ
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))		BDBM50379843
PNG
(CHEMBL2011846)
Show SMILES Cc1cn(c2CC(C)(C)CC(=O)c12)-c1ccc2c(N)nc(N)nc2c1
Show InChI InChI=1S/C19H21N5O/c1-10-9-24(14-7-19(2,3)8-15(25)16(10)14)11-4-5-12-13(6-11)22-18(21)23-17(12)20/h4-6,9H,7-8H2,1-3H3,(H4,20,21,22,23)
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n/an/a 1.90E+3n/an/an/an/an/an/a



Serenex Inc.

Curated by ChEMBL


Assay Description
Inhibition of HSP90-mediated Her2 degradation in human SKBR3 cells after 24 hrs by ELISA

Bioorg Med Chem Lett 22: 2550-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.137
BindingDB Entry DOI: 10.7270/Q2WQ04TB
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))		BDBM50379849
PNG
(CHEMBL2011851)
Show SMILES Cc1cn(c2CC(C)(C)CC(=O)c12)-c1ccc2c(N)ncnc2c1SCC=C
Show InChI InChI=1S/C22H24N4OS/c1-5-8-28-20-15(7-6-14-19(20)24-12-25-21(14)23)26-11-13(2)18-16(26)9-22(3,4)10-17(18)27/h5-7,11-12H,1,8-10H2,2-4H3,(H2,23,24,25)
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n/an/a 3.66E+3n/an/an/an/an/an/a



Serenex Inc.

Curated by ChEMBL


Assay Description
Inhibition of HSP90-mediated Her2 degradation in human SKBR3 cells after 24 hrs by ELISA

Bioorg Med Chem Lett 22: 2550-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.137
BindingDB Entry DOI: 10.7270/Q2WQ04TB
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))		BDBM50379857
PNG
(CHEMBL2011858)
Show SMILES Cc1nn(c2CC(C)(C)CC(=O)c12)-c1ccc2c(N)ncnc2c1F
Show InChI InChI=1S/C18H18FN5O/c1-9-14-12(6-18(2,3)7-13(14)25)24(23-9)11-5-4-10-16(15(11)19)21-8-22-17(10)20/h4-5,8H,6-7H2,1-3H3,(H2,20,21,22)
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n/an/a 3.78E+3n/an/an/an/an/an/a



Serenex Inc.

Curated by ChEMBL


Assay Description
Inhibition of HSP90-mediated Her2 degradation in human AU565 cells after 24 hrs by ELISA

Bioorg Med Chem Lett 22: 2550-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.137
BindingDB Entry DOI: 10.7270/Q2WQ04TB
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))		BDBM50379855
PNG
(CHEMBL2011856)
Show SMILES CCc1nn(c2CC(C)(C)CC(=O)c12)-c1ccc2c(N)ncnc2c1
Show InChI InChI=1S/C19H21N5O/c1-4-13-17-15(8-19(2,3)9-16(17)25)24(23-13)11-5-6-12-14(7-11)21-10-22-18(12)20/h5-7,10H,4,8-9H2,1-3H3,(H2,20,21,22)
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n/an/a 4.51E+3n/an/an/an/an/an/a



Serenex Inc.

Curated by ChEMBL


Assay Description
Inhibition of HSP90-mediated Her2 degradation in human AU565 cells after 24 hrs by ELISA

Bioorg Med Chem Lett 22: 2550-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.137
BindingDB Entry DOI: 10.7270/Q2WQ04TB
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha/90-beta


(Homo sapiens (Human))		BDBM50480379
PNG
(CHEMBL553939 | SNX-5422)
Show SMILES CS(O)(=O)=O.CC1(C)Cc2c(c(nn2-c2ccc(C(N)=O)c(N[C@H]3CC[C@@H](CC3)OC(=O)CN)c2)C(F)(F)F)C(=O)C1 |r,wU:26.29,wD:23.22,(1.33,-.46,;1.33,.77,;1.33,2,;.27,.15,;2.4,.15,;6.56,.62,;6.53,1.85,;5.48,2.5,;7.88,1.07,;9.21,1.85,;9.21,3.39,;10.67,3.86,;11.57,2.64,;10.67,1.39,;11.15,-.08,;10.22,-1.3,;10.82,-2.72,;12.34,-2.91,;12.93,-4.34,;14.16,-4.49,;12.19,-5.31,;13.28,-1.69,;14.81,-1.88,;15.74,-.65,;17.27,-.85,;18.2,.38,;17.6,1.8,;16.07,1.99,;15.14,.76,;18.52,3.03,;17.92,4.45,;16.7,4.6,;18.85,5.68,;18.37,6.82,;12.68,-.27,;11.15,5.32,;12.35,5.58,;10.32,6.24,;11.53,6.49,;7.88,4.18,;7.88,5.41,;6.53,3.39,)|
Show InChI InChI=1S/C25H30F3N5O4.CH4O3S/c1-24(2)10-18-21(19(34)11-24)22(25(26,27)28)32-33(18)14-5-8-16(23(30)36)17(9-14)31-13-3-6-15(7-4-13)37-20(35)12-29;1-5(2,3)4/h5,8-9,13,15,31H,3-4,6-7,10-12,29H2,1-2H3,(H2,30,36);1H3,(H,2,3,4)/t13-,15-;
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n/an/a 5.00E+3n/an/an/an/an/an/a



Serenex Inc

Curated by ChEMBL


Assay Description
Inhibition of Hsp90 in human AU565 cells assessed as Her2 degradation after 24 hrs by high content screening

J Med Chem 52: 4288-305 (2009)


Article DOI: 10.1021/jm900230j
BindingDB Entry DOI: 10.7270/Q2MK6GQJ
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))		BDBM50379852
PNG
(CHEMBL2011844)
Show SMILES Cc1nn(c2CC(C)(C)CC(=O)c12)-c1ccc2c(N)ncnc2c1
Show InChI InChI=1S/C18H19N5O/c1-10-16-14(7-18(2,3)8-15(16)24)23(22-10)11-4-5-12-13(6-11)20-9-21-17(12)19/h4-6,9H,7-8H2,1-3H3,(H2,19,20,21)
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n/an/a 5.81E+3n/an/an/an/an/an/a



Serenex Inc.

Curated by ChEMBL


Assay Description
Inhibition of HSP90-mediated Her2 degradation in human AU565 cells after 24 hrs by ELISA

Bioorg Med Chem Lett 22: 2550-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.137
BindingDB Entry DOI: 10.7270/Q2WQ04TB
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha/90-beta


(Homo sapiens (Human))		BDBM50480371
PNG
(CHEMBL554288)
Show SMILES Cc1cc2c(CC(C)(C)CC2=O)n1-c1ccc(C(N)=O)c(Nc2ccccc2)c1
Show InChI InChI=1S/C24H25N3O2/c1-15-11-19-21(13-24(2,3)14-22(19)28)27(15)17-9-10-18(23(25)29)20(12-17)26-16-7-5-4-6-8-16/h4-12,26H,13-14H2,1-3H3,(H2,25,29)
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n/an/a 6.40E+3n/an/an/an/an/an/a



Serenex Inc

Curated by ChEMBL


Assay Description
Inhibition of Hsp90 in human AU565 cells assessed as Her2 degradation after 24 hrs by high content screening

J Med Chem 52: 4288-305 (2009)


Article DOI: 10.1021/jm900230j
BindingDB Entry DOI: 10.7270/Q2MK6GQJ
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha/90-beta


(Homo sapiens (Human))		BDBM50480378
PNG
(CHEMBL563608)
Show SMILES Cc1cn(c2CC(C)(C)CC(=O)c12)-c1ccc(C(N)=O)c(N[C@H]2CC[C@H](O)CC2)c1 |r,wU:22.23,wD:25.27,(2.14,2.41,;1.76,1.24,;2.66,.02,;1.76,-1.24,;.3,-.77,;-1.03,-1.55,;-2.38,-.77,;-2.35,-2,;-3.43,-.12,;-2.38,.77,;-1.03,1.55,;-1.03,2.79,;.3,.77,;2.24,-2.7,;1.13,-3.76,;1.5,-5.26,;2.98,-5.68,;3.35,-7.18,;4.53,-7.52,;2.46,-8.03,;4.09,-4.62,;5.57,-5.04,;6.68,-3.97,;6.3,-2.47,;7.41,-1.4,;8.89,-1.82,;9.77,-.96,;9.27,-3.32,;8.16,-4.39,;3.72,-3.12,)|
Show InChI InChI=1S/C24H31N3O3/c1-14-13-27(20-11-24(2,3)12-21(29)22(14)20)16-6-9-18(23(25)30)19(10-16)26-15-4-7-17(28)8-5-15/h6,9-10,13,15,17,26,28H,4-5,7-8,11-12H2,1-3H3,(H2,25,30)/t15-,17-
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n/an/a 7.00E+3n/an/an/an/an/an/a



Serenex Inc

Curated by ChEMBL


Assay Description
Inhibition of Hsp90 in human AU565 cells assessed as Her2 degradation after 24 hrs by high content screening

J Med Chem 52: 4288-305 (2009)


Article DOI: 10.1021/jm900230j
BindingDB Entry DOI: 10.7270/Q2MK6GQJ
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Heat shock protein HSP 90-beta


(Homo sapiens (Human))		BDBM50379846
PNG
(CHEMBL2011848)
Show SMILES CCCCOc1c(ccc2c(N)ncnc12)-n1cc(C)c2c1CC(C)(C)CC2=O
Show InChI InChI=1S/C23H28N4O2/c1-5-6-9-29-21-16(8-7-15-20(21)25-13-26-22(15)24)27-12-14(2)19-17(27)10-23(3,4)11-18(19)28/h7-8,12-13H,5-6,9-11H2,1-4H3,(H2,24,25,26)
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n/an/a 7.37E+3n/an/an/an/an/an/a



Serenex Inc.

Curated by ChEMBL


Assay Description
Inhibition of HSP90-mediated Her2 degradation in human SKBR3 cells after 24 hrs by ELISA

Bioorg Med Chem Lett 22: 2550-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.137
BindingDB Entry DOI: 10.7270/Q2WQ04TB
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))		BDBM50379847
PNG
(CHEMBL2011849)
Show SMILES CCCCNc1c(ccc2c(N)ncnc12)-n1cc(C)c2c1CC(C)(C)CC2=O
Show InChI InChI=1S/C23H29N5O/c1-5-6-9-25-21-16(8-7-15-20(21)26-13-27-22(15)24)28-12-14(2)19-17(28)10-23(3,4)11-18(19)29/h7-8,12-13,25H,5-6,9-11H2,1-4H3,(H2,24,26,27)
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n/an/a 7.75E+3n/an/an/an/an/an/a



Serenex Inc.

Curated by ChEMBL


Assay Description
Inhibition of HSP90-mediated Her2 degradation in human SKBR3 cells after 24 hrs by ELISA

Bioorg Med Chem Lett 22: 2550-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.137
BindingDB Entry DOI: 10.7270/Q2WQ04TB
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha/90-beta


(Homo sapiens (Human))		BDBM50480393
PNG
(CHEMBL563500)
Show SMILES CCc1nn(c2CC(C)(C)CC(=O)c12)-c1ccc(C(N)=O)c(N[C@H]2CC[C@H](O)CC2)c1 |r,wU:23.24,wD:26.28,(3.45,2.95,;2.24,2.7,;1.76,1.24,;2.66,.02,;1.76,-1.24,;.3,-.77,;-1.03,-1.55,;-2.38,-.77,;-2.35,-2,;-3.43,-.12,;-2.38,.77,;-1.03,1.55,;-1.03,2.79,;.3,.77,;2.24,-2.7,;1.13,-3.76,;1.5,-5.26,;2.98,-5.68,;3.35,-7.18,;4.53,-7.52,;2.46,-8.03,;4.09,-4.62,;5.57,-5.04,;6.68,-3.97,;6.3,-2.47,;7.41,-1.4,;8.89,-1.82,;9.77,-.96,;9.27,-3.32,;8.16,-4.39,;3.72,-3.12,)|
Show InChI InChI=1S/C24H32N4O3/c1-4-18-22-20(12-24(2,3)13-21(22)30)28(27-18)15-7-10-17(23(25)31)19(11-15)26-14-5-8-16(29)9-6-14/h7,10-11,14,16,26,29H,4-6,8-9,12-13H2,1-3H3,(H2,25,31)/t14-,16-
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n/an/a 9.00E+3n/an/an/an/an/an/a



Serenex Inc

Curated by ChEMBL


Assay Description
Inhibition of Hsp90 in human AU565 cells assessed as Her2 degradation after 24 hrs by high content screening

J Med Chem 52: 4288-305 (2009)


Article DOI: 10.1021/jm900230j
BindingDB Entry DOI: 10.7270/Q2MK6GQJ
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))		BDBM50379851
PNG
(CHEMBL2011842)
Show SMILES Cc1cc2c(CC(C)(C)CC2=O)n1-c1ccc2c(N)ncnc2c1
Show InChI InChI=1S/C19H20N4O/c1-11-6-14-16(8-19(2,3)9-17(14)24)23(11)12-4-5-13-15(7-12)21-10-22-18(13)20/h4-7,10H,8-9H2,1-3H3,(H2,20,21,22)
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n/an/a 9.97E+3n/an/an/an/an/an/a



Serenex Inc.

Curated by ChEMBL


Assay Description
Inhibition of HSP90-mediated Her2 degradation in human AU565 cells after 24 hrs by ELISA

Bioorg Med Chem Lett 22: 2550-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.137
BindingDB Entry DOI: 10.7270/Q2WQ04TB
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha/90-beta


(Homo sapiens (Human))		BDBM50480370
PNG
(CHEMBL562929)
Show SMILES CCCCNc1cc(ccc1C(N)=O)-n1c(C)cc2c1CC(C)(C)CC2=O
Show InChI InChI=1S/C22H29N3O2/c1-5-6-9-24-18-11-15(7-8-16(18)21(23)27)25-14(2)10-17-19(25)12-22(3,4)13-20(17)26/h7-8,10-11,24H,5-6,9,12-13H2,1-4H3,(H2,23,27)
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Serenex Inc

Curated by ChEMBL


Assay Description
Inhibition of Hsp90 in human AU565 cells assessed as Her2 degradation after 24 hrs by high content screening

J Med Chem 52: 4288-305 (2009)


Article DOI: 10.1021/jm900230j
BindingDB Entry DOI: 10.7270/Q2MK6GQJ
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha/90-beta


(Homo sapiens (Human))		BDBM50480369
PNG
(CHEMBL557479)
Show SMILES CCCCCc1cc(ccc1C(N)=O)-n1c(C)cc2c1CC(C)(C)CC2=O
Show InChI InChI=1S/C23H30N2O2/c1-5-6-7-8-16-12-17(9-10-18(16)22(24)27)25-15(2)11-19-20(25)13-23(3,4)14-21(19)26/h9-12H,5-8,13-14H2,1-4H3,(H2,24,27)
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Serenex Inc

Curated by ChEMBL


Assay Description
Inhibition of Hsp90 in human AU565 cells assessed as Her2 degradation after 24 hrs by high content screening

J Med Chem 52: 4288-305 (2009)


Article DOI: 10.1021/jm900230j
BindingDB Entry DOI: 10.7270/Q2MK6GQJ
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha/90-beta


(Homo sapiens (Human))		BDBM50480368
PNG
(CHEMBL559642)
Show SMILES CCCCOc1cc(ccc1C(N)=O)-n1c(C)cc2c1CC(C)(C)CC2=O
Show InChI InChI=1S/C22H28N2O3/c1-5-6-9-27-20-11-15(7-8-16(20)21(23)26)24-14(2)10-17-18(24)12-22(3,4)13-19(17)25/h7-8,10-11H,5-6,9,12-13H2,1-4H3,(H2,23,26)
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Serenex Inc

Curated by ChEMBL


Assay Description
Inhibition of Hsp90 in human AU565 cells assessed as Her2 degradation after 24 hrs by high content screening

J Med Chem 52: 4288-305 (2009)


Article DOI: 10.1021/jm900230j
BindingDB Entry DOI: 10.7270/Q2MK6GQJ
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha/90-beta


(Homo sapiens (Human))		BDBM50480392
PNG
(CHEMBL556391)
Show SMILES COCCNc1cc(ccc1C(N)=O)-n1c(C)cc2c1CC(C)(C)CC2=O
Show InChI InChI=1S/C21H27N3O3/c1-13-9-16-18(11-21(2,3)12-19(16)25)24(13)14-5-6-15(20(22)26)17(10-14)23-7-8-27-4/h5-6,9-10,23H,7-8,11-12H2,1-4H3,(H2,22,26)
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Serenex Inc

Curated by ChEMBL


Assay Description
Inhibition of Hsp90 in human AU565 cells assessed as Her2 degradation after 24 hrs by high content screening

J Med Chem 52: 4288-305 (2009)


Article DOI: 10.1021/jm900230j
BindingDB Entry DOI: 10.7270/Q2MK6GQJ
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha/90-beta


(Homo sapiens (Human))		BDBM50480398
PNG
(CHEMBL560156)
Show SMILES Cc1cc2c(CC(C)(C)CC2=O)n1-c1ccc(C(N)=O)c(Sc2ccccc2)c1
Show InChI InChI=1S/C24H24N2O2S/c1-15-11-19-20(13-24(2,3)14-21(19)27)26(15)16-9-10-18(23(25)28)22(12-16)29-17-7-5-4-6-8-17/h4-12H,13-14H2,1-3H3,(H2,25,28)
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Serenex Inc

Curated by ChEMBL


Assay Description
Inhibition of Hsp90 in human AU565 cells assessed as Her2 degradation after 24 hrs by high content screening

J Med Chem 52: 4288-305 (2009)


Article DOI: 10.1021/jm900230j
BindingDB Entry DOI: 10.7270/Q2MK6GQJ
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha/90-beta


(Homo sapiens (Human))		BDBM50450704
PNG
(CHEMBL560895 | SNX-2112)
Show SMILES CC1(C)Cc2c(c(nn2-c2ccc(C(N)=O)c(N[C@H]3CC[C@H](O)CC3)c2)C(F)(F)F)C(=O)C1 |r,wU:18.18,wD:21.22,(-2.35,-2,;-2.38,-.77,;-3.43,-.12,;-1.03,-1.55,;.3,-.77,;.3,.77,;1.76,1.24,;2.66,.02,;1.76,-1.24,;2.24,-2.7,;1.13,-3.76,;1.5,-5.26,;2.98,-5.68,;3.35,-7.18,;4.53,-7.52,;2.46,-8.03,;4.09,-4.62,;5.57,-5.04,;6.68,-3.97,;6.3,-2.47,;7.41,-1.4,;8.89,-1.82,;9.77,-.96,;9.27,-3.32,;8.16,-4.39,;3.72,-3.12,;2.24,2.7,;3.44,2.95,;1.41,3.61,;2.62,3.87,;-1.03,1.55,;-1.03,2.79,;-2.38,.77,)|
Show InChI InChI=1S/C23H27F3N4O3/c1-22(2)10-17-19(18(32)11-22)20(23(24,25)26)29-30(17)13-5-8-15(21(27)33)16(9-13)28-12-3-6-14(31)7-4-12/h5,8-9,12,14,28,31H,3-4,6-7,10-11H2,1-2H3,(H2,27,33)/t12-,14-
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n/an/a 1.00E+4n/an/an/an/an/an/a



Serenex Inc

Curated by ChEMBL


Assay Description
Inhibition of Hsp90 in human AU565 cells assessed as Her2 degradation after 24 hrs by high content screening

J Med Chem 52: 4288-305 (2009)


Article DOI: 10.1021/jm900230j
BindingDB Entry DOI: 10.7270/Q2MK6GQJ
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Heat shock protein HSP 90-alpha/90-beta


(Homo sapiens (Human))		BDBM50480394
PNG
(CHEMBL561019)
Show SMILES CC1(C)Cc2c(c(nn2-c2ccc(C(N)=O)c(N[C@H]3CC[C@H](O)CC3)c2)C(F)F)C(=O)C1 |r,wU:18.18,wD:21.22,(-3.43,-.12,;-2.38,-.77,;-2.35,-2,;-1.03,-1.55,;.3,-.77,;.3,.77,;1.76,1.24,;2.66,.02,;1.76,-1.24,;2.24,-2.7,;1.13,-3.76,;1.5,-5.26,;2.98,-5.68,;3.35,-7.18,;4.53,-7.52,;2.46,-8.03,;4.09,-4.62,;5.57,-5.04,;6.68,-3.97,;6.3,-2.47,;7.41,-1.4,;8.89,-1.82,;9.77,-.96,;9.27,-3.32,;8.16,-4.39,;3.72,-3.12,;2.24,2.7,;3.45,2.95,;1.42,3.61,;-1.03,1.55,;-1.03,2.79,;-2.38,.77,)|
Show InChI InChI=1S/C23H28F2N4O3/c1-23(2)10-17-19(18(31)11-23)20(21(24)25)28-29(17)13-5-8-15(22(26)32)16(9-13)27-12-3-6-14(30)7-4-12/h5,8-9,12,14,21,27,30H,3-4,6-7,10-11H2,1-2H3,(H2,26,32)/t12-,14-
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n/an/a 1.60E+4n/an/an/an/an/an/a



Serenex Inc

Curated by ChEMBL


Assay Description
Inhibition of Hsp90 in human AU565 cells assessed as Her2 degradation after 24 hrs by high content screening

J Med Chem 52: 4288-305 (2009)


Article DOI: 10.1021/jm900230j
BindingDB Entry DOI: 10.7270/Q2MK6GQJ
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))		BDBM50379858
PNG
(CHEMBL2011859)
Show SMILES CCSc1cc(cc2nc(N)nc(N)c12)-n1cc(C)c2c1CC(C)(C)CC2=O
Show InChI InChI=1S/C21H25N5OS/c1-5-28-16-7-12(6-13-18(16)19(22)25-20(23)24-13)26-10-11(2)17-14(26)8-21(3,4)9-15(17)27/h6-7,10H,5,8-9H2,1-4H3,(H4,22,23,24,25)
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n/an/a 1.68E+4n/an/an/an/an/an/a



Serenex Inc.

Curated by ChEMBL


Assay Description
Inhibition of HSP90-mediated Her2 degradation in human AU565 cells after 24 hrs by ELISA

Bioorg Med Chem Lett 22: 2550-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.137
BindingDB Entry DOI: 10.7270/Q2WQ04TB
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))		BDBM50379856
PNG
(CHEMBL2011857)
Show SMILES CC1(C)Cc2c(c(nn2-c2ccc3c(N)ncnc3c2)C(F)(F)F)C(=O)C1
Show InChI InChI=1S/C18H16F3N5O/c1-17(2)6-12-14(13(27)7-17)15(18(19,20)21)25-26(12)9-3-4-10-11(5-9)23-8-24-16(10)22/h3-5,8H,6-7H2,1-2H3,(H2,22,23,24)
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n/an/a 1.70E+4n/an/an/an/an/an/a



Serenex Inc.

Curated by ChEMBL


Assay Description
Inhibition of HSP90-mediated Her2 degradation in human AU565 cells after 24 hrs by ELISA

Bioorg Med Chem Lett 22: 2550-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.137
BindingDB Entry DOI: 10.7270/Q2WQ04TB
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))		BDBM50379844
PNG
(CHEMBL2010814)
Show SMILES Cc1cn(c2CC(C)(C)CC(=O)c12)-c1cc(F)c2c(N)ncnc2c1
Show InChI InChI=1S/C19H19FN4O/c1-10-8-24(14-6-19(2,3)7-15(25)16(10)14)11-4-12(20)17-13(5-11)22-9-23-18(17)21/h4-5,8-9H,6-7H2,1-3H3,(H2,21,22,23)
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n/an/a>2.00E+4n/an/an/an/an/an/a



Serenex Inc.

Curated by ChEMBL


Assay Description
Inhibition of HSP90-mediated Her2 degradation in human SKBR3 cells after 24 hrs by ELISA

Bioorg Med Chem Lett 22: 2550-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.137
BindingDB Entry DOI: 10.7270/Q2WQ04TB
More data for this
Ligand-Target Pair
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