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Compile Data Set for Download or QSAR

Found 810 hits of ic50 for UniProtKB: P07900   
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/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-alpha/90-beta


(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 |w:6.6,16.16,t:28|
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 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-alpha/90-beta


(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 |r,c:7,25,t:17,23,36|
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 4.5n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of Hsp90 in human MDA-MB-231 cells assessed as her2 degradation

Bioorg Med Chem Lett 18: 6273-8 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.081
BindingDB Entry DOI: 10.7270/Q29C717D
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 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))		BDBM50479788
PNG
(CHEMBL486750)
Show SMILES Cc1cc(ccc1[C@H]1CCCN1C(=O)c1cc(Cl)c(O)cc1O)C(=O)N1CC(F)(F)C1 |r|
Show InChI InChI=1S/C22H21ClF2N2O4/c1-12-7-13(20(30)26-10-22(24,25)11-26)4-5-14(12)17-3-2-6-27(17)21(31)15-8-16(23)19(29)9-18(15)28/h4-5,7-9,17,28-29H,2-3,6,10-11H2,1H3/t17-/m1/s1
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n/an/a 7.60n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of Hsp90 in human MDA-MB-231 cells assessed as her2 degradation

Bioorg Med Chem Lett 18: 6273-8 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.081
BindingDB Entry DOI: 10.7270/Q29C717D
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 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))		BDBM50150180
PNG
(CHEMBL339123 | 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(Cl)cc2)cc1 |w:6.6,16.16,t:28|
Show InChI InChI=1S/C46H56ClN5O9/c1-27-22-35-40(50-45(57)32-12-10-31(11-13-32)26-51-18-20-52(21-19-51)34-16-14-33(47)15-17-34)37(53)25-36(42(35)55)49-44(56)28(2)8-7-9-38(59-5)43(61-46(48)58)30(4)24-29(3)41(54)39(23-27)60-6/h7-17,22,24-25,29,38-39,41,43,53-55H,18-21,23,26H2,1-6H3,(H2,48,58)(H,49,56)(H,50,57)/b9-7?,27-22?,28-8?,30-24+/t29-,38-,39-,41+,43-/m0/s1
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n/an/a 9n/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 HSP 90-alpha/90-beta


(Homo sapiens (Human))		BDBM50485848
PNG
(CHEMBL2170479)
Show SMILES Nc1ncnc2n(CCC3CCN(CC3)C=O)c(Sc3cc4OCCc4cc3Br)nc12
Show InChI InChI=1S/C21H23BrN6O2S/c22-15-9-14-4-8-30-16(14)10-17(15)31-21-26-18-19(23)24-11-25-20(18)28(21)7-3-13-1-5-27(12-29)6-2-13/h9-13H,1-8H2,(H2,23,24,25)
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n/an/a 10n/an/an/an/an/an/a



Myrexis Inc.

Curated by ChEMBL


Assay Description
Inhibition of human HSP90 in HCT116 cells expressing Her2 gene assessed as degradation of Her2 after 4 hrs by luciferase reporter gene assay

J Med Chem 55: 7480-501 (2012)


Article DOI: 10.1021/jm3004619
BindingDB Entry DOI: 10.7270/Q2CC13JM
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha/90-beta


(Homo sapiens (Human))		BDBM50480563
PNG
(CHEMBL561448)
Show SMILES COc1c(C)cnc(CN2CC(OC3CCCC3)=Nc3c(Cl)nc(N)nc23)c1C |c:18|
Show InChI InChI=1S/C20H25ClN6O2/c1-11-8-23-14(12(2)17(11)28-3)9-27-10-15(29-13-6-4-5-7-13)24-16-18(21)25-20(22)26-19(16)27/h8,13H,4-7,9-10H2,1-3H3,(H2,22,25,26)
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n/an/a 10n/an/an/an/an/an/a



Poniard Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of HSP90 in human SKBR3 cells assessed as induction of Her2 degradation

Bioorg Med Chem Lett 19: 2860-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.074
BindingDB Entry DOI: 10.7270/Q2FT8PT0
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha/90-beta


(Homo sapiens (Human))		BDBM50150159
PNG
(CHEMBL127176 | 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)OCCCCN1CCOCC1 |w:6.6,16.16,t:28|
Show InChI InChI=1S/C37H54N4O11/c1-22-18-26-31(40-37(47)51-15-8-7-12-41-13-16-50-17-14-41)28(42)21-27(33(26)44)39-35(45)23(2)10-9-11-29(48-5)34(52-36(38)46)25(4)20-24(3)32(43)30(19-22)49-6/h9-11,18,20-21,24,29-30,32,34,42-44H,7-8,12-17,19H2,1-6H3,(H2,38,46)(H,39,45)(H,40,47)/b11-9?,22-18?,23-10?,25-20+/t24-,29-,30-,32+,34-/m0/s1
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n/an/a 10n/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 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-alpha/90-beta


(Homo sapiens (Human))		BDBM50545490
PNG
(CHEMBL4644839)
Show SMILES CCNC(=O)c1noc(c1-c1ccn(CC)n1)-c1cc(C(C)C)c(O)cc1O
Show InChI InChI=1S/C20H24N4O4/c1-5-21-20(27)18-17(14-7-8-24(6-2)22-14)19(28-23-18)13-9-12(11(3)4)15(25)10-16(13)26/h7-11,25-26H,5-6H2,1-4H3,(H,21,27)
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n/an/a 12n/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Inhibition of HSP90 (unknown origin) assessed as HER2 degradation by cell-based assay

Bioorg Med Chem Lett 30: (2020)


Article DOI: 10.1016/j.bmcl.2020.127165
BindingDB Entry DOI: 10.7270/Q2RF5ZMG
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha/90-beta


(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 |w:6.6,16.16,t:28|
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 12n/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 HSP 90-alpha/90-beta


(Homo sapiens (Human))		BDBM50150161
PNG
(CHEMBL341346 | Carbamic acid (4E,6Z,10E)-(8S,9S,12...)
Show SMILES CCN(Cc1ccccc1)Cc1ccc(cc1)C(=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 |w:52.54,30.32,t:44|
Show InChI InChI=1S/C45H56N4O9/c1-8-49(25-31-14-10-9-11-15-31)26-32-17-19-33(20-18-32)44(54)48-39-34-21-27(2)22-38(57-7)40(51)29(4)23-30(5)42(58-45(46)55)37(56-6)16-12-13-28(3)43(53)47-35(41(34)52)24-36(39)50/h9-21,23-24,29,37-38,40,42,50-52H,8,22,25-26H2,1-7H3,(H2,46,55)(H,47,53)(H,48,54)/b16-12?,27-21?,28-13?,30-23+/t29-,37-,38-,40+,42-/m0/s1
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n/an/a 12n/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 HSP 90-alpha/90-beta


(Homo sapiens (Human))		BDBM20926
PNG
(5-[2,4-dihydroxy-5-(propan-2-yl)phenyl]-N-ethyl-4-...)
Show SMILES CCNC(=O)c1noc(c1-c1ccc(CN2CCOCC2)cc1)-c1cc(C(C)C)c(O)cc1O
Show InChI InChI=1S/C26H31N3O5/c1-4-27-26(32)24-23(18-7-5-17(6-8-18)15-29-9-11-33-12-10-29)25(34-28-24)20-13-19(16(2)3)21(30)14-22(20)31/h5-8,13-14,16,30-31H,4,9-12,15H2,1-3H3,(H,27,32)
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n/an/a 12n/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Inhibition of HSP90 (unknown origin) assessed as HER2 degradation by cell-based assay

Bioorg Med Chem Lett 30: (2020)


Article DOI: 10.1016/j.bmcl.2020.127165
BindingDB Entry DOI: 10.7270/Q2RF5ZMG
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Heat shock protein HSP 90-alpha/90-beta


(Homo sapiens (Human))		BDBM50545485
PNG
(CHEMBL4633775)
Show SMILES CCNC(=O)c1noc(c1-c1cnn(CC)c1)-c1cc(C(C)C)c(O)cc1O
Show InChI InChI=1S/C20H24N4O4/c1-5-21-20(27)18-17(12-9-22-24(6-2)10-12)19(28-23-18)14-7-13(11(3)4)15(25)8-16(14)26/h7-11,25-26H,5-6H2,1-4H3,(H,21,27)
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n/an/a 13n/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Inhibition of HSP90 (unknown origin) assessed as HER2 degradation by cell-based assay

Bioorg Med Chem Lett 30: (2020)


Article DOI: 10.1016/j.bmcl.2020.127165
BindingDB Entry DOI: 10.7270/Q2RF5ZMG
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))		BDBM50545487
PNG
(CHEMBL4635915)
Show SMILES CCNC(=O)c1noc(c1-c1cn[nH]c1)-c1cc(C(C)C)c(O)cc1O
Show InChI InChI=1S/C18H20N4O4/c1-4-19-18(25)16-15(10-7-20-21-8-10)17(26-22-16)12-5-11(9(2)3)13(23)6-14(12)24/h5-9,23-24H,4H2,1-3H3,(H,19,25)(H,20,21)
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n/an/a 13n/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Inhibition of HSP90 (unknown origin) assessed as HER2 degradation by cell-based assay

Bioorg Med Chem Lett 30: (2020)


Article DOI: 10.1016/j.bmcl.2020.127165
BindingDB Entry DOI: 10.7270/Q2RF5ZMG
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))		BDBM50545488
PNG
(CHEMBL4638530)
Show SMILES CCNC(=O)c1noc(c1-c1ccn(n1)C(C)C)-c1cc(C(C)C)c(O)cc1O
Show InChI InChI=1S/C21H26N4O4/c1-6-22-21(28)19-18(15-7-8-25(23-15)12(4)5)20(29-24-19)14-9-13(11(2)3)16(26)10-17(14)27/h7-12,26-27H,6H2,1-5H3,(H,22,28)
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n/an/a 14n/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Inhibition of HSP90 (unknown origin) assessed as HER2 degradation by cell-based assay

Bioorg Med Chem Lett 30: (2020)


Article DOI: 10.1016/j.bmcl.2020.127165
BindingDB Entry DOI: 10.7270/Q2RF5ZMG
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha/90-beta


(Homo sapiens (Human))		BDBM50150184
PNG
(CHEMBL332352 | 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(CN(C)C)cc1 |w:6.6,16.16,t:28|
Show InChI InChI=1S/C38H50N4O9/c1-21-16-27-32(41-37(47)26-14-12-25(13-15-26)20-42(5)6)29(43)19-28(34(27)45)40-36(46)22(2)10-9-11-30(49-7)35(51-38(39)48)24(4)18-23(3)33(44)31(17-21)50-8/h9-16,18-19,23,30-31,33,35,43-45H,17,20H2,1-8H3,(H2,39,48)(H,40,46)(H,41,47)/b11-9?,21-16?,22-10?,24-18+/t23-,30-,31-,33+,35-/m0/s1
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n/an/a 15n/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 HSP 90-alpha/90-beta


(Homo sapiens (Human))		BDBM50545491
PNG
(CHEMBL4642853)
Show SMILES CCNC(=O)c1noc(c1-c1ccn(C)n1)-c1cc(C(C)C)c(O)cc1O
Show InChI InChI=1S/C19H22N4O4/c1-5-20-19(26)17-16(13-6-7-23(4)21-13)18(27-22-17)12-8-11(10(2)3)14(24)9-15(12)25/h6-10,24-25H,5H2,1-4H3,(H,20,26)
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n/an/a 16n/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Inhibition of HSP90 (unknown origin) assessed as HER2 degradation by cell-based assay

Bioorg Med Chem Lett 30: (2020)


Article DOI: 10.1016/j.bmcl.2020.127165
BindingDB Entry DOI: 10.7270/Q2RF5ZMG
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 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))		BDBM50008059
PNG
(CHEBI:5292 | GELDANAMYCIN)
Show SMILES CO[C@H]1C[C@H](C)CC2=C(OC)C(=O)C=C(NC(=O)\C(C)=C\C=C/[C@H](OC)[C@@H](OC(N)=O)\C(C)=C\[C@H](C)[C@H]1O)C2=O |r,c:7,21,t:13,19,32|
Show InChI InChI=1S/C29H40N2O9/c1-15-11-19-25(34)20(14-21(32)27(19)39-7)31-28(35)16(2)9-8-10-22(37-5)26(40-29(30)36)18(4)13-17(3)24(33)23(12-15)38-6/h8-10,13-15,17,22-24,26,33H,11-12H2,1-7H3,(H2,30,36)(H,31,35)/b10-8-,16-9+,18-13+/t15-,17+,22+,23+,24-,26+/m1/s1
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n/an/a 16n/an/an/an/an/an/a



National University of Singapore

Curated by ChEMBL


Assay Description
Inhibition of geldanamycin-based probe binding to HSP90 (unknown origin) by fluorescence polarization assay

Bioorg Med Chem Lett 28: 1357-1362 (2018)


Article DOI: 10.1016/j.bmcl.2018.03.009
BindingDB Entry DOI: 10.7270/Q2FB55KP
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Heat shock protein HSP 90-alpha/90-beta


(Homo sapiens (Human))		BDBM50479790
PNG
(CHEMBL486547)
Show SMILES Cc1cc(ccc1[C@H]1CCCN1C(=O)c1cc(Cl)c(O)cc1O)C(=O)N1CCC(F)(F)C1 |r|
Show InChI InChI=1S/C23H23ClF2N2O4/c1-13-9-14(21(31)27-8-6-23(25,26)12-27)4-5-15(13)18-3-2-7-28(18)22(32)16-10-17(24)20(30)11-19(16)29/h4-5,9-11,18,29-30H,2-3,6-8,12H2,1H3/t18-/m1/s1
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n/an/a 17n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of Hsp90 in human MDA-MB-231 cells assessed as her2 degradation

Bioorg Med Chem Lett 18: 6273-8 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.081
BindingDB Entry DOI: 10.7270/Q29C717D
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha/90-beta


(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 |r,c:7,25,t:17,23,36|
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 18n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of Hsp90 in human MDA-MB-231 cells assessed as Akt degradation

Bioorg Med Chem Lett 18: 6273-8 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.081
BindingDB Entry DOI: 10.7270/Q29C717D
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Heat shock protein HSP 90-alpha/90-beta


(Homo sapiens (Human))		BDBM50545507
PNG
(CHEMBL4641173)
Show SMILES CCNC(=O)c1noc(c1-c1cc(CNC(C)C)no1)-c1cc(C(C)C)c(O)cc1O
Show InChI InChI=1S/C22H28N4O5/c1-6-23-22(29)20-19(18-7-13(25-30-18)10-24-12(4)5)21(31-26-20)15-8-14(11(2)3)16(27)9-17(15)28/h7-9,11-12,24,27-28H,6,10H2,1-5H3,(H,23,29)
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n/an/a 18n/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Inhibition of HSP90 (unknown origin) assessed as HER2 degradation by cell-based assay

Bioorg Med Chem Lett 30: (2020)


Article DOI: 10.1016/j.bmcl.2020.127165
BindingDB Entry DOI: 10.7270/Q2RF5ZMG
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha/90-beta


(Homo sapiens (Human))		BDBM50545484
PNG
(CHEMBL4634040)
Show SMILES CCNC(=O)c1noc(c1-c1cnn(c1)C(C)C)-c1cc(C(C)C)c(O)cc1O
Show InChI InChI=1S/C21H26N4O4/c1-6-22-21(28)19-18(13-9-23-25(10-13)12(4)5)20(29-24-19)15-7-14(11(2)3)16(26)8-17(15)27/h7-12,26-27H,6H2,1-5H3,(H,22,28)
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n/an/a 19n/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Inhibition of HSP90 (unknown origin) assessed as HER2 degradation by cell-based assay

Bioorg Med Chem Lett 30: (2020)


Article DOI: 10.1016/j.bmcl.2020.127165
BindingDB Entry DOI: 10.7270/Q2RF5ZMG
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha/90-beta


(Homo sapiens (Human))		BDBM50479788
PNG
(CHEMBL486750)
Show SMILES Cc1cc(ccc1[C@H]1CCCN1C(=O)c1cc(Cl)c(O)cc1O)C(=O)N1CC(F)(F)C1 |r|
Show InChI InChI=1S/C22H21ClF2N2O4/c1-12-7-13(20(30)26-10-22(24,25)11-26)4-5-14(12)17-3-2-6-27(17)21(31)15-8-16(23)19(29)9-18(15)28/h4-5,7-9,17,28-29H,2-3,6,10-11H2,1H3/t17-/m1/s1
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of Hsp90 in human MDA-MB-231 cells assessed as Akt degradation

Bioorg Med Chem Lett 18: 6273-8 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.081
BindingDB Entry DOI: 10.7270/Q29C717D
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha/90-beta


(Homo sapiens (Human))		BDBM50545486
PNG
(CHEMBL4644651)
Show SMILES CCNC(=O)c1noc(c1-c1cnn(C)c1)-c1cc(C(C)C)c(O)cc1O
Show InChI InChI=1S/C19H22N4O4/c1-5-20-19(26)17-16(11-8-21-23(4)9-11)18(27-22-17)13-6-12(10(2)3)14(24)7-15(13)25/h6-10,24-25H,5H2,1-4H3,(H,20,26)
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n/an/a 19n/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Inhibition of HSP90 (unknown origin) assessed as HER2 degradation by cell-based assay

Bioorg Med Chem Lett 30: (2020)


Article DOI: 10.1016/j.bmcl.2020.127165
BindingDB Entry DOI: 10.7270/Q2RF5ZMG
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha/90-beta


(Homo sapiens (Human))		BDBM50479788
PNG
(CHEMBL486750)
Show SMILES Cc1cc(ccc1[C@H]1CCCN1C(=O)c1cc(Cl)c(O)cc1O)C(=O)N1CC(F)(F)C1 |r|
Show InChI InChI=1S/C22H21ClF2N2O4/c1-12-7-13(20(30)26-10-22(24,25)11-26)4-5-14(12)17-3-2-6-27(17)21(31)15-8-16(23)19(29)9-18(15)28/h4-5,7-9,17,28-29H,2-3,6,10-11H2,1H3/t17-/m1/s1
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n/an/a 20n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of Hsp90 in human H1299 cells after 24 hrs by Akt luminex assay

Bioorg Med Chem Lett 18: 6273-8 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.081
BindingDB Entry DOI: 10.7270/Q29C717D
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha/90-beta


(Homo sapiens (Human))		BDBM50485868
PNG
(CHEMBL2170484)
Show SMILES Nc1ncnc2n(CCC3CCN(CC3)C=O)c(Sc3cc4CCCc4cc3Br)nc12
Show InChI InChI=1S/C22H25BrN6OS/c23-17-10-15-2-1-3-16(15)11-18(17)31-22-27-19-20(24)25-12-26-21(19)29(22)9-6-14-4-7-28(13-30)8-5-14/h10-14H,1-9H2,(H2,24,25,26)
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n/an/a 20n/an/an/an/an/an/a



Myrexis Inc.

Curated by ChEMBL


Assay Description
Inhibition of human HSP90 using BODIPY labelled geldanamycin as substrate by fluorescence polarization assay

J Med Chem 55: 7480-501 (2012)


Article DOI: 10.1021/jm3004619
BindingDB Entry DOI: 10.7270/Q2CC13JM
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha/90-beta


(Homo sapiens (Human))		BDBM50486034
PNG
(CHEMBL2204501)
Show SMILES CC[C@H](C)Nc1cc(C(=O)NC2CC3CCC(C2)N3c2ccc(cn2)C(=O)C2CC2)c(C)cc1C(N)=O |r,TLB:19:18:14.15:12.11.17,10:11:14.15:18|
Show InChI InChI=1S/C29H37N5O3/c1-4-17(3)32-25-14-23(16(2)11-24(25)28(30)36)29(37)33-20-12-21-8-9-22(13-20)34(21)26-10-7-19(15-31-26)27(35)18-5-6-18/h7,10-11,14-15,17-18,20-22,32H,4-6,8-9,12-13H2,1-3H3,(H2,30,36)(H,33,37)/t17-,20?,21?,22?/m0/s1
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n/an/a 21n/an/an/an/an/an/a



Exelixis Inc

Curated by ChEMBL


Assay Description
Displacement of biotinylated geldanamycin from human His-tagged Hsp90 by TR-FRET assay

Bioorg Med Chem Lett 22: 5396-404 (2012)


Article DOI: 10.1016/j.bmcl.2012.07.052
BindingDB Entry DOI: 10.7270/Q25M68KK
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha/90-beta


(Homo sapiens (Human))		BDBM50486035
PNG
(CHEMBL2204498)
Show SMILES CC(C)Nc1cc(C(=O)NC2CC3CCC(C2)N3c2ccc(cn2)C(=O)C2CC2)c(C)cc1C(N)=O |TLB:18:17:13.14:11.10.16,9:10:13.14:17|
Show InChI InChI=1S/C28H35N5O3/c1-15(2)31-24-13-22(16(3)10-23(24)27(29)35)28(36)32-19-11-20-7-8-21(12-19)33(20)25-9-6-18(14-30-25)26(34)17-4-5-17/h6,9-10,13-15,17,19-21,31H,4-5,7-8,11-12H2,1-3H3,(H2,29,35)(H,32,36)
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n/an/a 21n/an/an/an/an/an/a



Exelixis Inc

Curated by ChEMBL


Assay Description
Displacement of biotinylated geldanamycin from human His-tagged Hsp90 by TR-FRET assay

Bioorg Med Chem Lett 22: 5396-404 (2012)


Article DOI: 10.1016/j.bmcl.2012.07.052
BindingDB Entry DOI: 10.7270/Q25M68KK
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha/90-beta


(Homo sapiens (Human))		BDBM50005782
PNG
(ATI-13387X | ONALESPIB)
Show SMILES CC(C)c1cc(C(=O)N2Cc3ccc(CN4CCN(C)CC4)cc3C2)c(O)cc1O
Show InChI InChI=1S/C24H31N3O3/c1-16(2)20-11-21(23(29)12-22(20)28)24(30)27-14-18-5-4-17(10-19(18)15-27)13-26-8-6-25(3)7-9-26/h4-5,10-12,16,28-29H,6-9,13-15H2,1-3H3
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n/an/a 22n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of FITC-geldanamycin binding to human His-tagged HSP90alpha N-terminal domain (1 to 236 residues) expressed in Escherichia coli BL21star (...

J Med Chem 61: 9513-9533 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00800
BindingDB Entry DOI: 10.7270/Q2BK1FZW
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Heat shock protein HSP 90-alpha/90-beta


(Homo sapiens (Human))		BDBM50545509
PNG
(CHEMBL4642364)
Show SMILES CCNCc1cc(on1)-c1c(noc1-c1cc(C(C)C)c(O)cc1O)C(=O)NCC
Show InChI InChI=1S/C21H26N4O5/c1-5-22-10-12-7-17(29-24-12)18-19(21(28)23-6-2)25-30-20(18)14-8-13(11(3)4)15(26)9-16(14)27/h7-9,11,22,26-27H,5-6,10H2,1-4H3,(H,23,28)
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n/an/a 23n/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Inhibition of HSP90 (unknown origin) assessed as HER2 degradation by cell-based assay

Bioorg Med Chem Lett 30: (2020)


Article DOI: 10.1016/j.bmcl.2020.127165
BindingDB Entry DOI: 10.7270/Q2RF5ZMG
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha/90-beta


(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 |r,c:7,25,t:17,23,36|
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 24n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of Hsp90 in human SKBR3 cells

J Med Chem 59: 5563-86 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01106
BindingDB Entry DOI: 10.7270/Q2571GHG
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Heat shock protein HSP 90-alpha/90-beta


(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 |r,c:7,25,t:17,23,36|
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 24n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of Hsp90 in human SKBR3 cells

J Med Chem 59: 5563-86 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01106
BindingDB Entry DOI: 10.7270/Q2571GHG
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Heat shock protein HSP 90-alpha/90-beta


(Homo sapiens (Human))		BDBM50545489
PNG
(CHEMBL4648894)
Show SMILES CCCn1ccc(n1)-c1c(noc1-c1cc(C(C)C)c(O)cc1O)C(=O)NCC
Show InChI InChI=1S/C21H26N4O4/c1-5-8-25-9-7-15(23-25)18-19(21(28)22-6-2)24-29-20(18)14-10-13(12(3)4)16(26)11-17(14)27/h7,9-12,26-27H,5-6,8H2,1-4H3,(H,22,28)
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Seoul National University

Curated by ChEMBL


Assay Description
Inhibition of HSP90 (unknown origin) assessed as HER2 degradation by cell-based assay

Bioorg Med Chem Lett 30: (2020)


Article DOI: 10.1016/j.bmcl.2020.127165
BindingDB Entry DOI: 10.7270/Q2RF5ZMG
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha/90-beta


(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 |r,c:7,25,t:17,23,36|
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 24n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of Hsp90 in human A2058 cells assessed as Akt degradation

Bioorg Med Chem Lett 18: 6273-8 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.081
BindingDB Entry DOI: 10.7270/Q29C717D
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Heat shock protein HSP 90-alpha/90-beta


(Homo sapiens (Human))		BDBM50545508
PNG
(CHEMBL4634273)
Show SMILES CCCNCc1cc(on1)-c1c(noc1-c1cc(C(C)C)c(O)cc1O)C(=O)NCC
Show InChI InChI=1S/C22H28N4O5/c1-5-7-23-11-13-8-18(30-25-13)19-20(22(29)24-6-2)26-31-21(19)15-9-14(12(3)4)16(27)10-17(15)28/h8-10,12,23,27-28H,5-7,11H2,1-4H3,(H,24,29)
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Seoul National University

Curated by ChEMBL


Assay Description
Inhibition of HSP90 (unknown origin) assessed as HER2 degradation by cell-based assay

Bioorg Med Chem Lett 30: (2020)


Article DOI: 10.1016/j.bmcl.2020.127165
BindingDB Entry DOI: 10.7270/Q2RF5ZMG
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha/90-beta


(Homo sapiens (Human))		BDBM50486033
PNG
(CHEMBL2204502)
Show SMILES CC[C@@H](C)Nc1cc(C(=O)NC2CC3CCC(C2)N3c2ccc(cn2)C(=O)C2CC2)c(C)cc1C(N)=O |r,TLB:19:18:14.15:12.11.17,10:11:14.15:18|
Show InChI InChI=1S/C29H37N5O3/c1-4-17(3)32-25-14-23(16(2)11-24(25)28(30)36)29(37)33-20-12-21-8-9-22(13-20)34(21)26-10-7-19(15-31-26)27(35)18-5-6-18/h7,10-11,14-15,17-18,20-22,32H,4-6,8-9,12-13H2,1-3H3,(H2,30,36)(H,33,37)/t17-,20?,21?,22?/m1/s1
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Exelixis Inc

Curated by ChEMBL


Assay Description
Displacement of biotinylated geldanamycin from human His-tagged Hsp90 by TR-FRET assay

Bioorg Med Chem Lett 22: 5396-404 (2012)


Article DOI: 10.1016/j.bmcl.2012.07.052
BindingDB Entry DOI: 10.7270/Q25M68KK
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha/90-beta


(Homo sapiens (Human))		BDBM50486032
PNG
(CHEMBL2204497)
Show SMILES CCCNc1cc(C(=O)NC2CC3CCC(C2)N3c2ccc(cn2)C(=O)C2CC2)c(C)cc1C(N)=O |TLB:18:17:13.14:11.10.16,9:10:13.14:17|
Show InChI InChI=1S/C28H35N5O3/c1-3-10-30-24-14-22(16(2)11-23(24)27(29)35)28(36)32-19-12-20-7-8-21(13-19)33(20)25-9-6-18(15-31-25)26(34)17-4-5-17/h6,9,11,14-15,17,19-21,30H,3-5,7-8,10,12-13H2,1-2H3,(H2,29,35)(H,32,36)
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n/an/a 24n/an/an/an/an/an/a



Exelixis Inc

Curated by ChEMBL


Assay Description
Displacement of biotinylated geldanamycin from human His-tagged Hsp90 by TR-FRET assay

Bioorg Med Chem Lett 22: 5396-404 (2012)


Article DOI: 10.1016/j.bmcl.2012.07.052
BindingDB Entry DOI: 10.7270/Q25M68KK
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha/90-beta


(Homo sapiens (Human))		BDBM50545495
PNG
(CHEMBL4638065)
Show SMILES CCNC(=O)c1noc(c1-c1cc(no1)C(=O)NC)-c1cc(C(C)C)c(O)cc1O
Show InChI InChI=1S/C20H22N4O6/c1-5-22-20(28)17-16(15-7-12(23-29-15)19(27)21-4)18(30-24-17)11-6-10(9(2)3)13(25)8-14(11)26/h6-9,25-26H,5H2,1-4H3,(H,21,27)(H,22,28)
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Seoul National University

Curated by ChEMBL


Assay Description
Inhibition of HSP90 (unknown origin) assessed as HER2 degradation by cell-based assay

Bioorg Med Chem Lett 30: (2020)


Article DOI: 10.1016/j.bmcl.2020.127165
BindingDB Entry DOI: 10.7270/Q2RF5ZMG
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha/90-beta


(Homo sapiens (Human))		BDBM50486036
PNG
(CHEMBL2204496)
Show SMILES CCC(CC)Nc1cc(C(=O)NC2CC3CCC(C2)N3c2ccc(cn2)C(=O)C2CC2)c(C)cc1C(N)=O |TLB:20:19:15.16:13.12.18,11:12:15.16:19|
Show InChI InChI=1S/C30H39N5O3/c1-4-20(5-2)33-26-15-24(17(3)12-25(26)29(31)37)30(38)34-21-13-22-9-10-23(14-21)35(22)27-11-8-19(16-32-27)28(36)18-6-7-18/h8,11-12,15-16,18,20-23,33H,4-7,9-10,13-14H2,1-3H3,(H2,31,37)(H,34,38)
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Exelixis Inc

Curated by ChEMBL


Assay Description
Displacement of biotinylated geldanamycin from human His-tagged Hsp90 by TR-FRET assay

Bioorg Med Chem Lett 22: 5396-404 (2012)


Article DOI: 10.1016/j.bmcl.2012.07.052
BindingDB Entry DOI: 10.7270/Q25M68KK
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha/90-beta


(Homo sapiens (Human))		BDBM50486041
PNG
(CHEMBL2204500)
Show SMILES Cc1cc(C(N)=O)c(NCC2CC2)cc1C(=O)NC1CC2CCC(C1)N2c1ccc(cn1)C(=O)C1CC1 |TLB:26:25:21.22:19.18.24,17:18:21.22:25|
Show InChI InChI=1S/C29H35N5O3/c1-16-10-24(28(30)36)25(31-14-17-2-3-17)13-23(16)29(37)33-20-11-21-7-8-22(12-20)34(21)26-9-6-19(15-32-26)27(35)18-4-5-18/h6,9-10,13,15,17-18,20-22,31H,2-5,7-8,11-12,14H2,1H3,(H2,30,36)(H,33,37)
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Exelixis Inc

Curated by ChEMBL


Assay Description
Displacement of biotinylated geldanamycin from human His-tagged Hsp90 by TR-FRET assay

Bioorg Med Chem Lett 22: 5396-404 (2012)


Article DOI: 10.1016/j.bmcl.2012.07.052
BindingDB Entry DOI: 10.7270/Q25M68KK
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha/90-beta


(Homo sapiens (Human))		BDBM50545511
PNG
(CHEMBL4636907)
Show SMILES CCNC(=O)c1noc(c1-c1cc(CF)no1)-c1cc(C(C)C)c(O)cc1O
Show InChI InChI=1S/C19H20FN3O5/c1-4-21-19(26)17-16(15-5-10(8-20)22-27-15)18(28-23-17)12-6-11(9(2)3)13(24)7-14(12)25/h5-7,9,24-25H,4,8H2,1-3H3,(H,21,26)
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Seoul National University

Curated by ChEMBL


Assay Description
Inhibition of HSP90 (unknown origin) assessed as HER2 degradation by cell-based assay

Bioorg Med Chem Lett 30: (2020)


Article DOI: 10.1016/j.bmcl.2020.127165
BindingDB Entry DOI: 10.7270/Q2RF5ZMG
More data for this
Ligand-Target Pair
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