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Articleid 6105

Compile Data Set for Download or QSAR

Found 236 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
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Heat shock protein HSP 90-beta


(Homo sapiens (Human))		BDBM225747
PNG
(hsp90_44)
Show SMILES Oc1cc(O)c(cc1Cl)-n1c2ccc(CNS(=O)(=O)c3cccnc3)cc2[nH]c1=O
Show InChI InChI=1S/C19H15ClN4O5S/c20-13-7-16(18(26)8-17(13)25)24-15-4-3-11(6-14(15)23-19(24)27)9-22-30(28,29)12-2-1-5-21-10-12/h1-8,10,22,25-26H,9H2,(H,23,27)
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D3R
n/an/a 5.22n/an/an/an/an/an/a



D3R



Assay Description
FRET Assay 1

D3R 408: (2016)


BindingDB Entry DOI: 10.7270/Q2VX0FC0
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))		BDBM225748
PNG
(hsp90_45)
Show SMILES Oc1cc(O)c(cc1Br)-n1c2ccc(CNS(=O)(=O)c3ccc4ccccc4c3)cc2[nH]c1=O
Show InChI InChI=1S/C24H18BrN3O5S/c25-18-11-21(23(30)12-22(18)29)28-20-8-5-14(9-19(20)27-24(28)31)13-26-34(32,33)17-7-6-15-3-1-2-4-16(15)10-17/h1-12,26,29-30H,13H2,(H,27,31)
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D3R
n/an/a 8.40n/an/an/an/an/an/a



D3R



Assay Description
FRET Assay 1

D3R 408: (2016)


BindingDB Entry DOI: 10.7270/Q2VX0FC0
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))		BDBM225838
PNG
(hsp90_129)
Show SMILES OC(=O)c1ccc(Nc2cc3C(=O)c4ccccc4C(=O)c3c3nonc23)cc1
Show InChI InChI=1S/C21H11N3O5/c25-19-12-3-1-2-4-13(12)20(26)16-14(19)9-15(17-18(16)24-29-23-17)22-11-7-5-10(6-8-11)21(27)28/h1-9,22H,(H,27,28)
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D3R
n/an/a 10n/an/an/an/an/an/a



D3R



Assay Description
FRET Assay 1

D3R 408: (2016)


BindingDB Entry DOI: 10.7270/Q2VX0FC0
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))		BDBM225866
PNG
(hsp90_161)
Show SMILES O=C1c2ccccc2C(=O)c2c1ccc1nonc21
Show InChI InChI=1S/C14H6N2O3/c17-13-7-3-1-2-4-8(7)14(18)11-9(13)5-6-10-12(11)16-19-15-10/h1-6H
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D3R
n/an/a 10n/an/an/an/an/an/a



D3R



Assay Description
FRET Assay 1

D3R 408: (2016)


BindingDB Entry DOI: 10.7270/Q2VX0FC0
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))		BDBM225840
PNG
(hsp90_131)
Show SMILES Cc1ccccc1Nc1cc2C(=O)c3ccccc3C(=O)c2c2nonc12
Show InChI InChI=1S/C21H13N3O3/c1-11-6-2-5-9-15(11)22-16-10-14-17(19-18(16)23-27-24-19)21(26)13-8-4-3-7-12(13)20(14)25/h2-10,22H,1H3
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D3R
n/an/a 10n/an/an/an/an/an/a



D3R



Assay Description
FRET Assay 1

D3R 408: (2016)


BindingDB Entry DOI: 10.7270/Q2VX0FC0
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))		BDBM225839
PNG
(hsp90_130)
Show SMILES OC(=O)c1cccc(Nc2cc3C(=O)c4ccccc4C(=O)c3c3nonc23)c1
Show InChI InChI=1S/C21H11N3O5/c25-19-12-6-1-2-7-13(12)20(26)16-14(19)9-15(17-18(16)24-29-23-17)22-11-5-3-4-10(8-11)21(27)28/h1-9,22H,(H,27,28)
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n/an/a 10n/an/an/an/an/an/a



D3R



Assay Description
FRET Assay 1

D3R 408: (2016)


BindingDB Entry DOI: 10.7270/Q2VX0FC0
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))		BDBM225745
PNG
(hsp90_42)
Show SMILES Oc1cc(O)c(cc1Cl)-n1c2ccc(CNS(=O)(=O)c3cccc(Cl)c3Cl)cc2[nH]c1=O
Show InChI InChI=1S/C20H14Cl3N3O5S/c21-11-2-1-3-18(19(11)23)32(30,31)24-9-10-4-5-14-13(6-10)25-20(29)26(14)15-7-12(22)16(27)8-17(15)28/h1-8,24,27-28H,9H2,(H,25,29)
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D3R
n/an/a 10.8n/an/an/an/an/an/a



D3R



Assay Description
FRET Assay 1

D3R 408: (2016)


BindingDB Entry DOI: 10.7270/Q2VX0FC0
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))		BDBM225749
PNG
(hsp90_46)
Show SMILES Oc1cc(O)c(cc1Br)-n1c2ccc(CNS(=O)(=O)c3cccc4ccccc34)cc2[nH]c1=O
Show InChI InChI=1S/C24H18BrN3O5S/c25-17-11-20(22(30)12-21(17)29)28-19-9-8-14(10-18(19)27-24(28)31)13-26-34(32,33)23-7-3-5-15-4-1-2-6-16(15)23/h1-12,26,29-30H,13H2,(H,27,31)
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D3R
n/an/a 11.5n/an/an/an/an/an/a



D3R



Assay Description
FRET Assay 1

D3R 408: (2016)


BindingDB Entry DOI: 10.7270/Q2VX0FC0
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))		BDBM225738
PNG
(hsp90_32)
Show SMILES Cc1ccc(cc1)S(=O)(=O)NCc1ccc2n(-c3cc(Cl)c(O)cc3O)c(=O)[nH]c2c1
Show InChI InChI=1S/C21H18ClN3O5S/c1-12-2-5-14(6-3-12)31(29,30)23-11-13-4-7-17-16(8-13)24-21(28)25(17)18-9-15(22)19(26)10-20(18)27/h2-10,23,26-27H,11H2,1H3,(H,24,28)
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n/an/a 12.1n/an/an/an/an/an/a



D3R



Assay Description
FRET Assay 1

D3R 408: (2016)


BindingDB Entry DOI: 10.7270/Q2VX0FC0
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))		BDBM225875
PNG
(hsp90_174)
Show SMILES CC(=O)Oc1ccc2c(oc(C)c(Cc3ccccc3)c2=O)c1OC(C)=O
Show InChI InChI=1S/C21H18O6/c1-12-17(11-15-7-5-4-6-8-15)19(24)16-9-10-18(26-13(2)22)21(20(16)25-12)27-14(3)23/h4-10H,11H2,1-3H3
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D3R
n/an/a 13.7n/an/an/an/an/an/a



D3R



Assay Description
FRET Assay 1

D3R 408: (2016)


BindingDB Entry DOI: 10.7270/Q2VX0FC0
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))		BDBM225837
PNG
(hsp90_128)
Show SMILES Cn1c2c(C(=O)c3ccccc3C2=O)[n+](C)c1CCl
Show InChI InChI=1S/C14H12ClN2O2/c1-16-10(7-15)17(2)12-11(16)13(18)8-5-3-4-6-9(8)14(12)19/h3-6H,7H2,1-2H3/q+1
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n/an/a 15.3n/an/an/an/an/an/a



D3R



Assay Description
FRET Assay 1

D3R 408: (2016)


BindingDB Entry DOI: 10.7270/Q2VX0FC0
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))		BDBM20800
PNG
(2-amino-6-halopurine analogue, 20 | 6-chloro-9-[(4...)
Show SMILES COc1c(C)cnc(Cn2cnc3c(Cl)nc(N)nc23)c1C
Show InChI InChI=1S/C14H15ClN6O/c1-7-4-17-9(8(2)11(7)22-3)5-21-6-18-10-12(15)19-14(16)20-13(10)21/h4,6H,5H2,1-3H3,(H2,16,19,20)
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D3R
n/an/a 15.6n/an/an/an/an/an/a



D3R



Assay Description
FRET Assay 1

D3R 408: (2016)


BindingDB Entry DOI: 10.7270/Q2VX0FC0
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))		BDBM20807
PNG
(2-amino-6-halopurine analogue, 29 | 9-[(4-bromo-3,...)
Show SMILES Cc1cnc(Cn2cnc3c(Cl)nc(N)nc23)c(C)c1Br
Show InChI InChI=1S/C13H12BrClN6/c1-6-3-17-8(7(2)9(6)14)4-21-5-18-10-11(15)19-13(16)20-12(10)21/h3,5H,4H2,1-2H3,(H2,16,19,20)
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D3R
n/an/a 18.3n/an/an/an/an/an/a



D3R



Assay Description
FRET Assay 1

D3R 408: (2016)


BindingDB Entry DOI: 10.7270/Q2VX0FC0
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))		BDBM225746
PNG
(hsp90_43)
Show SMILES Oc1cc(O)c(cc1Cl)-n1c2ccc(CNS(=O)(=O)c3ccccc3O)cc2[nH]c1=O
Show InChI InChI=1S/C20H16ClN3O6S/c21-12-8-15(18(27)9-17(12)26)24-14-6-5-11(7-13(14)23-20(24)28)10-22-31(29,30)19-4-2-1-3-16(19)25/h1-9,22,25-27H,10H2,(H,23,28)
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D3R
n/an/a 19n/an/an/an/an/an/a



D3R



Assay Description
FRET Assay 1

D3R 408: (2016)


BindingDB Entry DOI: 10.7270/Q2VX0FC0
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))		BDBM50414170
PNG
(CHEMBL550275 | hsp90_157)
Show SMILES Nc1ccc2cc(NCCc3ccccc3)cc(Nc3ncccn3)c2n1
Show InChI InChI=1S/C21H20N6/c22-19-8-7-16-13-17(23-12-9-15-5-2-1-3-6-15)14-18(20(16)27-19)26-21-24-10-4-11-25-21/h1-8,10-11,13-14,23H,9,12H2,(H2,22,27)(H,24,25,26)
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D3R
n/an/a 19.3n/an/an/an/an/an/a



D3R



Assay Description
FRET Assay 1

D3R 408: (2016)


BindingDB Entry DOI: 10.7270/Q2VX0FC0
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))		BDBM225733
PNG
(hsp90_26)
Show SMILES Oc1cc(O)c(cc1-c1ccc(Cl)cc1Cl)-n1c2ccccc2[nH]c1=O
Show InChI InChI=1S/C19H12Cl2N2O3/c20-10-5-6-11(13(21)7-10)12-8-16(18(25)9-17(12)24)23-15-4-2-1-3-14(15)22-19(23)26/h1-9,24-25H,(H,22,26)
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D3R
n/an/a 20.5n/an/an/an/an/an/a



D3R



Assay Description
FRET Assay 1

D3R 408: (2016)


BindingDB Entry DOI: 10.7270/Q2VX0FC0
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))		BDBM225796
PNG
(hsp90_87)
Show SMILES Nc1nc(Cl)c(\C=N\O)c(n1)-c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C11H7Cl3N4O/c12-5-1-2-6(8(13)3-5)9-7(4-16-19)10(14)18-11(15)17-9/h1-4,19H,(H2,15,17,18)/b16-4+
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n/an/a 22.1n/an/an/an/an/an/a



D3R



Assay Description
FRET Assay 1

D3R 408: (2016)


BindingDB Entry DOI: 10.7270/Q2VX0FC0
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))		BDBM225794
PNG
(hsp90_85)
Show SMILES CO\N=C\c1c(Cl)nc(N)nc1-c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C12H9Cl3N4O/c1-20-17-5-8-10(18-12(16)19-11(8)15)7-3-2-6(13)4-9(7)14/h2-5H,1H3,(H2,16,18,19)/b17-5+
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n/an/a 23.4n/an/an/an/an/an/a



D3R



Assay Description
FRET Assay 1

D3R 408: (2016)


BindingDB Entry DOI: 10.7270/Q2VX0FC0
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))		BDBM225741
PNG
(hsp90_36)
Show SMILES Oc1cc(O)c(cc1CCc1ccc(Cl)cc1)-n1c2ccccc2[nH]c1=O
Show InChI InChI=1S/C21H17ClN2O3/c22-15-9-6-13(7-10-15)5-8-14-11-18(20(26)12-19(14)25)24-17-4-2-1-3-16(17)23-21(24)27/h1-4,6-7,9-12,25-26H,5,8H2,(H,23,27)
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n/an/a 23.6n/an/an/an/an/an/a



D3R



Assay Description
FRET Assay 1

D3R 408: (2016)


BindingDB Entry DOI: 10.7270/Q2VX0FC0
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))		BDBM225744
PNG
(hsp90_40)
Show SMILES CCc1cc(c(O)cc1O)-n1c2ccccc2[nH]c1=O
Show InChI InChI=1S/C15H14N2O3/c1-2-9-7-12(14(19)8-13(9)18)17-11-6-4-3-5-10(11)16-15(17)20/h3-8,18-19H,2H2,1H3,(H,16,20)
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D3R
n/an/a 24.8n/an/an/an/an/an/a



D3R



Assay Description
FRET Assay 1

D3R 408: (2016)


BindingDB Entry DOI: 10.7270/Q2VX0FC0
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Heat shock protein HSP 90-beta


(Homo sapiens (Human))		BDBM225742
PNG
(hsp90_37)
Show SMILES Oc1cc(O)c(cc1Cl)-n1c2ccc(CNS(=O)(=O)c3ccc(Cl)cc3)cc2[nH]c1=O
Show InChI InChI=1S/C20H15Cl2N3O5S/c21-12-2-4-13(5-3-12)31(29,30)23-10-11-1-6-16-15(7-11)24-20(28)25(16)17-8-14(22)18(26)9-19(17)27/h1-9,23,26-27H,10H2,(H,24,28)
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D3R
n/an/a 26.9n/an/an/an/an/an/a



D3R



Assay Description
FRET Assay 1

D3R 408: (2016)


BindingDB Entry DOI: 10.7270/Q2VX0FC0
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))		BDBM225813
PNG
(hsp90_104)
Show SMILES Nc1nc(Cl)c(C#N)c(n1)-c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C11H5Cl3N4/c12-5-1-2-6(8(13)3-5)9-7(4-15)10(14)18-11(16)17-9/h1-3H,(H2,16,17,18)
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D3R
n/an/a 27.2n/an/an/an/an/an/a



D3R



Assay Description
FRET Assay 1

D3R 408: (2016)


BindingDB Entry DOI: 10.7270/Q2VX0FC0
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))		BDBM50347494
PNG
(CHEMBL1801577 | hsp90_41)
Show SMILES Oc1cc(O)c(cc1Cl)-n1c2ccc(CNS(=O)(=O)c3ccccc3)cc2[nH]c1=O
Show InChI InChI=1S/C20H16ClN3O5S/c21-14-9-17(19(26)10-18(14)25)24-16-7-6-12(8-15(16)23-20(24)27)11-22-30(28,29)13-4-2-1-3-5-13/h1-10,22,25-26H,11H2,(H,23,27)
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D3R
n/an/a 27.4n/an/an/an/an/an/a



D3R



Assay Description
FRET Assay 1

D3R 408: (2016)


BindingDB Entry DOI: 10.7270/Q2VX0FC0
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))		BDBM225732
PNG
(hsp90_25)
Show SMILES Oc1cc(O)c(cc1CCc1ccc(F)cc1)-n1c2ccccc2[nH]c1=O
Show InChI InChI=1S/C21H17FN2O3/c22-15-9-6-13(7-10-15)5-8-14-11-18(20(26)12-19(14)25)24-17-4-2-1-3-16(17)23-21(24)27/h1-4,6-7,9-12,25-26H,5,8H2,(H,23,27)
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D3R
n/an/a 28.8n/an/an/an/an/an/a



D3R



Assay Description
FRET Assay 1

D3R 408: (2016)


BindingDB Entry DOI: 10.7270/Q2VX0FC0
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))		BDBM225719
PNG
(hsp90_12)
Show SMILES CCCc1cc(c(O)cc1O)-n1c2ccccc2[nH]c1=O
Show InChI InChI=1S/C16H16N2O3/c1-2-5-10-8-13(15(20)9-14(10)19)18-12-7-4-3-6-11(12)17-16(18)21/h3-4,6-9,19-20H,2,5H2,1H3,(H,17,21)
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D3R
n/an/a 29.2n/an/an/an/an/an/a



D3R



Assay Description
FRET Assay 1

D3R 408: (2016)


BindingDB Entry DOI: 10.7270/Q2VX0FC0
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Heat shock protein HSP 90-beta


(Homo sapiens (Human))		BDBM50347495
PNG
(CHEMBL1801578 | hsp90_39)
Show SMILES Oc1cc(O)c(cc1Cl)-n1c2ccc(CNS(=O)(=O)c3cccc4ccccc34)cc2[nH]c1=O
Show InChI InChI=1S/C24H18ClN3O5S/c25-17-11-20(22(30)12-21(17)29)28-19-9-8-14(10-18(19)27-24(28)31)13-26-34(32,33)23-7-3-5-15-4-1-2-6-16(15)23/h1-12,26,29-30H,13H2,(H,27,31)
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D3R
n/an/a 30.4n/an/an/an/an/an/a



D3R



Assay Description
FRET Assay 1

D3R 408: (2016)


BindingDB Entry DOI: 10.7270/Q2VX0FC0
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Heat shock protein HSP 90-beta


(Homo sapiens (Human))		BDBM225788
PNG
(hsp90_79)
Show SMILES Nc1nc(Cl)cc(n1)-c1cc2ccccc2cc1Cl
Show InChI InChI=1S/C14H9Cl2N3/c15-11-6-9-4-2-1-3-8(9)5-10(11)12-7-13(16)19-14(17)18-12/h1-7H,(H2,17,18,19)
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D3R
n/an/a 30.8n/an/an/an/an/an/a



D3R



Assay Description
FRET Assay 1

D3R 408: (2016)


BindingDB Entry DOI: 10.7270/Q2VX0FC0
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))		BDBM225787
PNG
(hsp90_78)
Show SMILES Nc1nc(Cl)cc(n1)-c1ccc(cc1Cl)N(=O)=O
Show InChI InChI=1S/C10H6Cl2N4O2/c11-7-3-5(16(17)18)1-2-6(7)8-4-9(12)15-10(13)14-8/h1-4H,(H2,13,14,15)
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D3R
n/an/a 39.5n/an/an/an/an/an/a



D3R



Assay Description
FRET Assay 1

D3R 408: (2016)


BindingDB Entry DOI: 10.7270/Q2VX0FC0
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))		BDBM225721
PNG
(hsp90_14)
Show SMILES COC(=O)c1ccc2n(-c3cc(Br)c(O)cc3O)c(=O)[nH]c2c1
Show InChI InChI=1S/C15H11BrN2O5/c1-23-14(21)7-2-3-10-9(4-7)17-15(22)18(10)11-5-8(16)12(19)6-13(11)20/h2-6,19-20H,1H3,(H,17,22)
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D3R
n/an/a 40.4n/an/an/an/an/an/a



D3R



Assay Description
FRET Assay 1

D3R 408: (2016)


BindingDB Entry DOI: 10.7270/Q2VX0FC0
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))		BDBM225752
PNG
(hsp90_49)
Show SMILES Oc1cc(O)c(cc1Br)-n1c2ccc(CNS(=O)(=O)Cc3ccccc3)cc2[nH]c1=O
Show InChI InChI=1S/C21H18BrN3O5S/c22-15-9-18(20(27)10-19(15)26)25-17-7-6-14(8-16(17)24-21(25)28)11-23-31(29,30)12-13-4-2-1-3-5-13/h1-10,23,26-27H,11-12H2,(H,24,28)
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D3R
n/an/a 43.4n/an/an/an/an/an/a



D3R



Assay Description
FRET Assay 1

D3R 408: (2016)


BindingDB Entry DOI: 10.7270/Q2VX0FC0
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))		BDBM225715
PNG
(hsp90_8)
Show SMILES NS(=O)(=O)c1ccc2n(-c3cc(Cl)c(O)cc3O)c(=O)[nH]c2c1
Show InChI InChI=1S/C13H10ClN3O5S/c14-7-4-10(12(19)5-11(7)18)17-9-2-1-6(23(15,21)22)3-8(9)16-13(17)20/h1-5,18-19H,(H,16,20)(H2,15,21,22)
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D3R
n/an/a 43.8n/an/an/an/an/an/a



D3R



Assay Description
FRET Assay 1

D3R 408: (2016)


BindingDB Entry DOI: 10.7270/Q2VX0FC0
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))		BDBM225714
PNG
(hsp90_7)
Show SMILES Oc1cc(O)c(cc1Cl)-n1c2ccc(cc2[nH]c1=O)C#N
Show InChI InChI=1S/C14H8ClN3O3/c15-8-4-11(13(20)5-12(8)19)18-10-2-1-7(6-16)3-9(10)17-14(18)21/h1-5,19-20H,(H,17,21)
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D3R
n/an/a 44.4n/an/an/an/an/an/a



D3R



Assay Description
FRET Assay 1

D3R 408: (2016)


BindingDB Entry DOI: 10.7270/Q2VX0FC0
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))		BDBM225716
PNG
(hsp90_9)
Show SMILES Oc1cc(O)c(cc1Cl)-n1c2ccc(cc2[nH]c1=O)N(=O)=O
Show InChI InChI=1S/C13H8ClN3O5/c14-7-4-10(12(19)5-11(7)18)16-9-2-1-6(17(21)22)3-8(9)15-13(16)20/h1-5,18-19H,(H,15,20)
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D3R
n/an/a 46.8n/an/an/an/an/an/a



D3R



Assay Description
FRET Assay 1

D3R 408: (2016)


BindingDB Entry DOI: 10.7270/Q2VX0FC0
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))		BDBM50347493
PNG
(CHEMBL1801576 | hsp90_33)
Show SMILES Oc1cc(O)c(cc1Cl)-n1c2ccc(CNC(=O)Nc3ccccc3)cc2[nH]c1=O
Show InChI InChI=1S/C21H17ClN4O4/c22-14-9-17(19(28)10-18(14)27)26-16-7-6-12(8-15(16)25-21(26)30)11-23-20(29)24-13-4-2-1-3-5-13/h1-10,27-28H,11H2,(H,25,30)(H2,23,24,29)
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D3R
n/an/a 60n/an/an/an/an/an/a



D3R



Assay Description
FRET Assay 1

D3R 408: (2016)


BindingDB Entry DOI: 10.7270/Q2VX0FC0
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))		BDBM225797
PNG
(hsp90_88)
Show SMILES Nc1nc(Cl)c(\C=N\OCC(O)=O)c(n1)-c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C13H9Cl3N4O3/c14-6-1-2-7(9(15)3-6)11-8(4-18-23-5-10(21)22)12(16)20-13(17)19-11/h1-4H,5H2,(H,21,22)(H2,17,19,20)/b18-4+
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D3R
n/an/a 67.8n/an/an/an/an/an/a



D3R



Assay Description
FRET Assay 1

D3R 408: (2016)


BindingDB Entry DOI: 10.7270/Q2VX0FC0
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))		BDBM50347505
PNG
(CHEMBL1801573 | hsp90_31)
Show SMILES Oc1cc(O)c(cc1Cl)-n1c2ccc(CNC(=O)c3ccccc3)cc2[nH]c1=O
Show InChI InChI=1S/C21H16ClN3O4/c22-14-9-17(19(27)10-18(14)26)25-16-7-6-12(8-15(16)24-21(25)29)11-23-20(28)13-4-2-1-3-5-13/h1-10,26-27H,11H2,(H,23,28)(H,24,29)
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D3R
n/an/a 72.1n/an/an/an/an/an/a



D3R



Assay Description
FRET Assay 1

D3R 408: (2016)


BindingDB Entry DOI: 10.7270/Q2VX0FC0
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))		BDBM225800
PNG
(hsp90_91)
Show SMILES CCOC(=O)CO\N=C\c1c(Cl)nc(N)nc1-c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C15H13Cl3N4O3/c1-2-24-12(23)7-25-20-6-10-13(21-15(19)22-14(10)18)9-4-3-8(16)5-11(9)17/h3-6H,2,7H2,1H3,(H2,19,21,22)/b20-6+
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D3R
n/an/a 76.7n/an/an/an/an/an/a



D3R



Assay Description
FRET Assay 1

D3R 408: (2016)


BindingDB Entry DOI: 10.7270/Q2VX0FC0
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))		BDBM225753
PNG
(hsp90_50)
Show SMILES Oc1ccc(c(O)c1)-n1c2ccc(CNS(=O)(=O)Cc3ccccc3)cc2[nH]c1=O
Show InChI InChI=1S/C21H19N3O5S/c25-16-7-9-19(20(26)11-16)24-18-8-6-15(10-17(18)23-21(24)27)12-22-30(28,29)13-14-4-2-1-3-5-14/h1-11,22,25-26H,12-13H2,(H,23,27)
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D3R
n/an/a 83.2n/an/an/an/an/an/a



D3R



Assay Description
FRET Assay 1

D3R 408: (2016)


BindingDB Entry DOI: 10.7270/Q2VX0FC0
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))		BDBM225815
PNG
(hsp90_106)
Show SMILES Nc1nc(-c2ccc(Cl)cc2Cl)c2ncnn2n1
Show InChI InChI=1S/C10H6Cl2N6/c11-5-1-2-6(7(12)3-5)8-9-14-4-15-18(9)17-10(13)16-8/h1-4H,(H2,13,17)
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D3R
n/an/a 87.4n/an/an/an/an/an/a



D3R



Assay Description
FRET Assay 1

D3R 408: (2016)


BindingDB Entry DOI: 10.7270/Q2VX0FC0
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))		BDBM225782
PNG
(hsp90_73)
Show SMILES Cc1cc(nc(N)n1)-c1ccc(cc1Cl)N(=O)=O
Show InChI InChI=1S/C11H9ClN4O2/c1-6-4-10(15-11(13)14-6)8-3-2-7(16(17)18)5-9(8)12/h2-5H,1H3,(H2,13,14,15)
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D3R
n/an/a 96.1n/an/an/an/an/an/a



D3R



Assay Description
FRET Assay 1

D3R 408: (2016)


BindingDB Entry DOI: 10.7270/Q2VX0FC0
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))		BDBM225814
PNG
(hsp90_105)
Show SMILES Nc1nc(-c2ccc(Cl)cc2Cl)c2ccnn2n1
Show InChI InChI=1S/C11H7Cl2N5/c12-6-1-2-7(8(13)5-6)10-9-3-4-15-18(9)17-11(14)16-10/h1-5H,(H2,14,17)
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D3R
n/an/a 123n/an/an/an/an/an/a



D3R



Assay Description
FRET Assay 1

D3R 408: (2016)


BindingDB Entry DOI: 10.7270/Q2VX0FC0
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))		BDBM225833
PNG
(hsp90_123)
Show SMILES OC(=O)[C@]12CCCCC1C[C@H](CC2)OC(=O)\C=C\c1ccc(O)c(O)c1
Show InChI InChI=1S/C20H24O6/c21-16-6-4-13(11-17(16)22)5-7-18(23)26-15-8-10-20(19(24)25)9-2-1-3-14(20)12-15/h4-7,11,14-15,21-22H,1-3,8-10,12H2,(H,24,25)/b7-5+/t14?,15-,20-/m0/s1
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D3R
n/an/a 130n/an/an/an/an/an/a



D3R



Assay Description
FRET Assay 1

D3R 408: (2016)


BindingDB Entry DOI: 10.7270/Q2VX0FC0
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))		BDBM225785
PNG
(hsp90_76)
Show SMILES Cc1cc(nc(N)n1)-c1ccc(cc1Cl)C#N
Show InChI InChI=1S/C12H9ClN4/c1-7-4-11(17-12(15)16-7)9-3-2-8(6-14)5-10(9)13/h2-5H,1H3,(H2,15,16,17)
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D3R
n/an/a 139n/an/an/an/an/an/a



D3R



Assay Description
FRET Assay 1

D3R 408: (2016)


BindingDB Entry DOI: 10.7270/Q2VX0FC0
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))		BDBM225798
PNG
(hsp90_89)
Show SMILES CCNC(=O)CO\N=C\c1c(Cl)nc(N)nc1-c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C15H14Cl3N5O2/c1-2-20-12(24)7-25-21-6-10-13(22-15(19)23-14(10)18)9-4-3-8(16)5-11(9)17/h3-6H,2,7H2,1H3,(H,20,24)(H2,19,22,23)/b21-6+
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D3R
n/an/a 144n/an/an/an/an/an/a



D3R



Assay Description
FRET Assay 1

D3R 408: (2016)


BindingDB Entry DOI: 10.7270/Q2VX0FC0
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))		BDBM225712
PNG
(hsp90_3)
Show SMILES Oc1ccc(c(O)c1)-n1c2ccc(cc2[nH]c1=O)C(F)(F)F
Show InChI InChI=1S/C14H9F3N2O3/c15-14(16,17)7-1-3-10-9(5-7)18-13(22)19(10)11-4-2-8(20)6-12(11)21/h1-6,20-21H,(H,18,22)
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D3R
n/an/a 154n/an/an/an/an/an/a



D3R



Assay Description
FRET Assay 1

D3R 408: (2016)


BindingDB Entry DOI: 10.7270/Q2VX0FC0
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))		BDBM225725
PNG
(hsp90_18)
Show SMILES Oc1cc(O)c(cc1CCC1CCCCC1)-n1c2ccccc2[nH]c1=O
Show InChI InChI=1S/C21H24N2O3/c24-19-13-20(25)18(12-15(19)11-10-14-6-2-1-3-7-14)23-17-9-5-4-8-16(17)22-21(23)26/h4-5,8-9,12-14,24-25H,1-3,6-7,10-11H2,(H,22,26)
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D3R
n/an/a 164n/an/an/an/an/an/a



D3R



Assay Description
FRET Assay 1

D3R 408: (2016)


BindingDB Entry DOI: 10.7270/Q2VX0FC0
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))		BDBM225859
PNG
(hsp90_151)
Show SMILES CCCC(=O)c1cc(O)c(O)c(O)c1
Show InChI InChI=1S/C10H12O4/c1-2-3-7(11)6-4-8(12)10(14)9(13)5-6/h4-5,12-14H,2-3H2,1H3
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D3R
n/an/a 174n/an/an/an/an/an/a



D3R



Assay Description
FRET Assay 1

D3R 408: (2016)


BindingDB Entry DOI: 10.7270/Q2VX0FC0
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))		BDBM225767
PNG
(hsp90_64)
Show SMILES Nc1nc(Cl)cc(n1)-c1ccc(cc1)C#N
Show InChI InChI=1S/C11H7ClN4/c12-10-5-9(15-11(14)16-10)8-3-1-7(6-13)2-4-8/h1-5H,(H2,14,15,16)
PDB
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D3R
n/an/a 181n/an/an/an/an/an/a



D3R



Assay Description
FRET Assay 1

D3R 408: (2016)


BindingDB Entry DOI: 10.7270/Q2VX0FC0
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))		BDBM225810
PNG
(hsp90_101)
Show SMILES Nc1nc(-c2ccc(Cl)cc2Cl)c2cccn2n1
Show InChI InChI=1S/C12H8Cl2N4/c13-7-3-4-8(9(14)6-7)11-10-2-1-5-18(10)17-12(15)16-11/h1-6H,(H2,15,17)
PDB
MMDB

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UniChem
D3R
n/an/a 192n/an/an/an/an/an/a



D3R



Assay Description
FRET Assay 1

D3R 408: (2016)


BindingDB Entry DOI: 10.7270/Q2VX0FC0
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))		BDBM225728
PNG
(hsp90_21)
Show SMILES Oc1cc(O)c(cc1-c1ccc(Cl)cc1Cl)-n1c2ccc(cc2[nH]c1=O)C(F)(F)F
Show InChI InChI=1S/C20H11Cl2F3N2O3/c21-10-2-3-11(13(22)6-10)12-7-16(18(29)8-17(12)28)27-15-4-1-9(20(23,24)25)5-14(15)26-19(27)30/h1-8,28-29H,(H,26,30)
PDB
MMDB

Reactome pathway
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antibodypedia
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PC cid
PC sid
UniChem
D3R
n/an/a 193n/an/an/an/an/an/a



D3R



Assay Description
FRET Assay 1

D3R 408: (2016)


BindingDB Entry DOI: 10.7270/Q2VX0FC0
More data for this
Ligand-Target Pair
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* indicates data uncertainty>20%