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Compile Data Set for Download or QSAR

Found 46 hits with Last Name = 'walter' and Initial = 'ka'   
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


(Homo sapiens (Human))
BDBM81731
PNG
(HSP90 Inhibitor, 5)
Show SMILES Nc1nc(Cl)cc(n1)-c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C10H6Cl3N3/c11-5-1-2-6(7(12)3-5)8-4-9(13)16-10(14)15-8/h1-4H,(H2,14,15,16)
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60 -41.2n/an/an/an/an/a7.525



Abbott Laboratories



Assay Description
HSP90 inhibitors identified using Fluorescence resonance energy transfer assay.


Chem Biol Drug Des 70: 1-12 (2007)


Article DOI: 10.1111/j.1747-0285.2007.00535.x
BindingDB Entry DOI: 10.7270/Q25X27DH
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM81730
PNG
(HSP90 Inhibitor, 4)
Show SMILES Cc1cc(nc(N)n1)-c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C11H9Cl2N3/c1-6-4-10(16-11(14)15-6)8-3-2-7(12)5-9(8)13/h2-5H,1H3,(H2,14,15,16)
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170 -38.6n/an/an/an/an/a7.525



Abbott Laboratories



Assay Description
HSP90 inhibitors identified using Fluorescence resonance energy transfer assay.


Chem Biol Drug Des 70: 1-12 (2007)


Article DOI: 10.1111/j.1747-0285.2007.00535.x
BindingDB Entry DOI: 10.7270/Q25X27DH
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM81729
PNG
(HSP90 Inhibitor, 1 | hsp90_125)
Show SMILES Nc1nc(N)nc(n1)-c1cc2ccccc2cc1Br
Show InChI InChI=1S/C13H10BrN5/c14-10-6-8-4-2-1-3-7(8)5-9(10)11-17-12(15)19-13(16)18-11/h1-6H,(H4,15,16,17,18,19)
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320 -37.1n/an/an/an/an/a7.525



Abbott Laboratories



Assay Description
HSP90 inhibitors identified using Fluorescence resonance energy transfer assay.


Chem Biol Drug Des 70: 1-12 (2007)


Article DOI: 10.1111/j.1747-0285.2007.00535.x
BindingDB Entry DOI: 10.7270/Q25X27DH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM81732
PNG
(HSP90 Inhibitor, 6)
Show SMILES Cc1cc(CNS(=O)(=O)c2ccc(NC=C3CCOC3=O)cc2)nc(N)n1 |w:14.13|
Show InChI InChI=1S/C17H19N5O4S/c1-11-8-14(22-17(18)21-11)10-20-27(24,25)15-4-2-13(3-5-15)19-9-12-6-7-26-16(12)23/h2-5,8-9,19-20H,6-7,10H2,1H3,(H2,18,21,22)
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1.90E+3 -32.7n/an/an/an/an/a7.525



Abbott Laboratories



Assay Description
HSP90 inhibitors identified using Fluorescence resonance energy transfer assay.


Chem Biol Drug Des 70: 1-12 (2007)


Article DOI: 10.1111/j.1747-0285.2007.00535.x
BindingDB Entry DOI: 10.7270/Q25X27DH
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM81733
PNG
(HSP90 Inhibitor, 7)
Show SMILES Cc1cc(C=Cc2ccccc2\C=N\N2CCOC2=O)nc(N)n1
Show InChI InChI=1S/C17H17N5O2/c1-12-10-15(21-16(18)20-12)7-6-13-4-2-3-5-14(13)11-19-22-8-9-24-17(22)23/h2-7,10-11H,8-9H2,1H3,(H2,18,20,21)/b7-6?,19-11+
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4.00E+3 -30.8n/an/an/an/an/a7.525



Abbott Laboratories



Assay Description
HSP90 inhibitors identified using Fluorescence resonance energy transfer assay.


Chem Biol Drug Des 70: 1-12 (2007)


Article DOI: 10.1111/j.1747-0285.2007.00535.x
BindingDB Entry DOI: 10.7270/Q25X27DH
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50270588
PNG
(4-METHYL-6-(TRIFLUOROMETHYL)PYRIMIDIN-2-AMINE | CH...)
Show SMILES Cc1cc(nc(N)n1)C(F)(F)F
Show InChI InChI=1S/C6H6F3N3/c1-3-2-4(6(7,8)9)12-5(10)11-3/h2H,1H3,(H2,10,11,12)
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1.80E+4 -27.1n/an/an/an/an/a7.525



Abbott Laboratories



Assay Description
HSP90 inhibitors identified using Fluorescence resonance energy transfer assay.


Chem Biol Drug Des 70: 1-12 (2007)


Article DOI: 10.1111/j.1747-0285.2007.00535.x
BindingDB Entry DOI: 10.7270/Q25X27DH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Regulatory protein E2


(Human papillomavirus type 16)
BDBM50060969
PNG
(4-(4-Phenoxy-phenyl)-butyric acid | CHEMBL321615)
Show SMILES OC(=O)CCCc1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C16H16O3/c17-16(18)8-4-5-13-9-11-15(12-10-13)19-14-6-2-1-3-7-14/h1-3,6-7,9-12H,4-5,8H2,(H,17,18)
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n/an/an/a 1.90E+6n/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Dissociation constant after binding to human papillomavirus E2 DNA-binding domain (DBD) by observing the changes in [15N]-HSQC spectra.


J Med Chem 40: 3144-50 (1997)


Article DOI: 10.1021/jm9703404
BindingDB Entry DOI: 10.7270/Q2MG7NN2
More data for this
Ligand-Target Pair
Regulatory protein E2


(Human papillomavirus type 16)
BDBM50060970
PNG
(2',4'-Dichloro-biphenyl-4-carboxylic acid | CHEMBL...)
Show SMILES OC(=O)c1ccc(cc1)-c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C13H8Cl2O2/c14-10-5-6-11(12(15)7-10)8-1-3-9(4-2-8)13(16)17/h1-7H,(H,16,17)
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n/an/an/a 3.50E+6n/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Dissociation constant after binding to human papillomavirus E2 DNA-binding domain (DBD) by observing the changes in [15N]-HSQC spectra.


J Med Chem 40: 3144-50 (1997)


Article DOI: 10.1021/jm9703404
BindingDB Entry DOI: 10.7270/Q2MG7NN2
More data for this
Ligand-Target Pair
Regulatory protein E2


(Human papillomavirus type 16)
BDBM50060972
PNG
(3',5'-Dichloro-biphenyl-4-carboxylic acid | CHEMBL...)
Show SMILES OC(=O)c1ccc(cc1)-c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C13H8Cl2O2/c14-11-5-10(6-12(15)7-11)8-1-3-9(4-2-8)13(16)17/h1-7H,(H,16,17)
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n/an/an/a 6.00E+4n/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Dissociation constant after binding to human papillomavirus E2 DNA-binding domain (DBD) by observing the changes in [15N]-HSQC spectra.


J Med Chem 40: 3144-50 (1997)


Article DOI: 10.1021/jm9703404
BindingDB Entry DOI: 10.7270/Q2MG7NN2
More data for this
Ligand-Target Pair
Regulatory protein E2


(Human papillomavirus type 16)
BDBM50060973
PNG
(4'-Nitro-biphenyl-4-carboxylic acid | CHEMBL109066)
Show SMILES OC(=O)c1ccc(cc1)-c1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C13H9NO4/c15-13(16)11-3-1-9(2-4-11)10-5-7-12(8-6-10)14(17)18/h1-8H,(H,15,16)
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n/an/an/a>1.00E+7n/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Dissociation constant after binding to human papillomavirus E2 DNA-binding domain (DBD) by observing the changes in [15N]-HSQC spectra.


J Med Chem 40: 3144-50 (1997)


Article DOI: 10.1021/jm9703404
BindingDB Entry DOI: 10.7270/Q2MG7NN2
More data for this
Ligand-Target Pair
Regulatory protein E2


(Human papillomavirus type 16)
BDBM50060975
PNG
(4'-Cyano-biphenyl-4-carboxylic acid | CHEMBL323182)
Show SMILES OC(=O)c1ccc(cc1)-c1ccc(cc1)C#N
Show InChI InChI=1S/C14H9NO2/c15-9-10-1-3-11(4-2-10)12-5-7-13(8-6-12)14(16)17/h1-8H,(H,16,17)
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n/an/an/a>1.00E+7n/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Dissociation constant after binding to human papillomavirus E2 DNA-binding domain (DBD) by observing the changes in [15N]-HSQC spectra.


J Med Chem 40: 3144-50 (1997)


Article DOI: 10.1021/jm9703404
BindingDB Entry DOI: 10.7270/Q2MG7NN2
More data for this
Ligand-Target Pair
Regulatory protein E2


(Human papillomavirus type 16)
BDBM50060971
PNG
(Biphenyl-4-carboxylic acid | CHEMBL107057)
Show SMILES OC(=O)c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C13H10O2/c14-13(15)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H,(H,14,15)
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n/an/an/a 2.50E+6n/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Dissociation constant after binding to human papillomavirus E2 DNA-binding domain (DBD) by observing the changes in [15N]-HSQC spectra.


J Med Chem 40: 3144-50 (1997)


Article DOI: 10.1021/jm9703404
BindingDB Entry DOI: 10.7270/Q2MG7NN2
More data for this
Ligand-Target Pair
Regulatory protein E2


(Human papillomavirus type 16)
BDBM50060976
PNG
((3-Phenoxy-phenyl)-acetic acid | CHEMBL107066)
Show SMILES OC(=O)Cc1cccc(Oc2ccccc2)c1
Show InChI InChI=1S/C14H12O3/c15-14(16)10-11-5-4-8-13(9-11)17-12-6-2-1-3-7-12/h1-9H,10H2,(H,15,16)
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n/an/an/a>1.00E+7n/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Dissociation constant after binding to human papillomavirus E2 DNA-binding domain (DBD) by observing the changes in [15N]-HSQC spectra.


J Med Chem 40: 3144-50 (1997)


Article DOI: 10.1021/jm9703404
BindingDB Entry DOI: 10.7270/Q2MG7NN2
More data for this
Ligand-Target Pair
Regulatory protein E2


(Human papillomavirus type 16)
BDBM50060978
PNG
(3',5'-Bis-trifluoromethyl-biphenyl-4-carboxylic ac...)
Show SMILES OC(=O)c1ccc(cc1)-c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C15H8F6O2/c16-14(17,18)11-5-10(6-12(7-11)15(19,20)21)8-1-3-9(4-2-8)13(22)23/h1-7H,(H,22,23)
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n/an/an/a>1.00E+7n/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Dissociation constant after binding to human papillomavirus E2 DNA-binding domain (DBD) by observing the changes in [15N]-HSQC spectra.


J Med Chem 40: 3144-50 (1997)


Article DOI: 10.1021/jm9703404
BindingDB Entry DOI: 10.7270/Q2MG7NN2
More data for this
Ligand-Target Pair
Regulatory protein E2


(Human papillomavirus type 16)
BDBM50060979
PNG
(4'-Methoxy-biphenyl-4-carboxylic acid | CHEMBL1088...)
Show SMILES COc1ccc(cc1)-c1ccc(cc1)C(O)=O
Show InChI InChI=1S/C14H12O3/c1-17-13-8-6-11(7-9-13)10-2-4-12(5-3-10)14(15)16/h2-9H,1H3,(H,15,16)
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n/an/an/a 8.80E+6n/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Dissociation constant after binding to human papillomavirus E2 DNA-binding domain (DBD) by observing the changes in [15N]-HSQC spectra.


J Med Chem 40: 3144-50 (1997)


Article DOI: 10.1021/jm9703404
BindingDB Entry DOI: 10.7270/Q2MG7NN2
More data for this
Ligand-Target Pair
Regulatory protein E2


(Human papillomavirus type 16)
BDBM50060980
PNG
(5-(4-Phenoxy-phenyl)-pentanoic acid | CHEMBL106585)
Show SMILES OC(=O)CCCCc1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C17H18O3/c18-17(19)9-5-4-6-14-10-12-16(13-11-14)20-15-7-2-1-3-8-15/h1-3,7-8,10-13H,4-6,9H2,(H,18,19)
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n/an/an/a 8.50E+5n/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Dissociation constant after binding to human papillomavirus E2 DNA-binding domain (DBD) by observing the changes in [15N]-HSQC spectra.


J Med Chem 40: 3144-50 (1997)


Article DOI: 10.1021/jm9703404
BindingDB Entry DOI: 10.7270/Q2MG7NN2
More data for this
Ligand-Target Pair
Regulatory protein E2


(Human papillomavirus type 16)
BDBM50060977
PNG
(3'-Chloro-4'-nitro-biphenyl-4-carboxylic acid | CH...)
Show SMILES OC(=O)c1ccc(cc1)-c1ccc(c(Cl)c1)[N+]([O-])=O
Show InChI InChI=1S/C13H8ClNO4/c14-11-7-10(5-6-12(11)15(18)19)8-1-3-9(4-2-8)13(16)17/h1-7H,(H,16,17)
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n/an/an/a>1.00E+7n/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Dissociation constant after binding to human papillomavirus E2 DNA-binding domain (DBD) by observing the changes in [15N]-HSQC spectra.


J Med Chem 40: 3144-50 (1997)


Article DOI: 10.1021/jm9703404
BindingDB Entry DOI: 10.7270/Q2MG7NN2
More data for this
Ligand-Target Pair
Regulatory protein E2


(Human papillomavirus type 16)
BDBM50060982
PNG
(2'-Methoxy-biphenyl-4-carboxylic acid | CHEMBL4327...)
Show SMILES COc1ccccc1-c1ccc(cc1)C(O)=O
Show InChI InChI=1S/C14H12O3/c1-17-13-5-3-2-4-12(13)10-6-8-11(9-7-10)14(15)16/h2-9H,1H3,(H,15,16)
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n/an/an/a 1.70E+6n/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Dissociation constant after binding to human papillomavirus E2 DNA-binding domain (DBD) by observing the changes in [15N]-HSQC spectra.


J Med Chem 40: 3144-50 (1997)


Article DOI: 10.1021/jm9703404
BindingDB Entry DOI: 10.7270/Q2MG7NN2
More data for this
Ligand-Target Pair
Regulatory protein E2


(Human papillomavirus type 16)
BDBM50060981
PNG
(4'-Hydroxy-biphenyl-4-carboxylic acid | CHEMBL9052...)
Show SMILES OC(=O)c1ccc(cc1)-c1ccc(O)cc1
Show InChI InChI=1S/C13H10O3/c14-12-7-5-10(6-8-12)9-1-3-11(4-2-9)13(15)16/h1-8,14H,(H,15,16)
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n/an/an/a>1.00E+7n/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Dissociation constant after binding to human papillomavirus E2 DNA-binding domain (DBD) by observing the changes in [15N]-HSQC spectra.


J Med Chem 40: 3144-50 (1997)


Article DOI: 10.1021/jm9703404
BindingDB Entry DOI: 10.7270/Q2MG7NN2
More data for this
Ligand-Target Pair
Regulatory protein E2


(Human papillomavirus type 16)
BDBM50060983
PNG
(4'-Amino-biphenyl-4-carboxylic acid | CHEMBL106761)
Show SMILES Nc1ccc(cc1)-c1ccc(cc1)C(O)=O
Show InChI InChI=1S/C13H11NO2/c14-12-7-5-10(6-8-12)9-1-3-11(4-2-9)13(15)16/h1-8H,14H2,(H,15,16)
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n/an/an/a 4.50E+6n/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Dissociation constant after binding to human papillomavirus E2 DNA-binding domain (DBD) by observing the changes in [15N]-HSQC spectra.


J Med Chem 40: 3144-50 (1997)


Article DOI: 10.1021/jm9703404
BindingDB Entry DOI: 10.7270/Q2MG7NN2
More data for this
Ligand-Target Pair
Regulatory protein E2


(Human papillomavirus type 16)
BDBM50060984
PNG
(4'-Chloro-biphenyl-4-carboxylic acid | CHEMBL10578...)
Show SMILES OC(=O)c1ccc(cc1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C13H9ClO2/c14-12-7-5-10(6-8-12)9-1-3-11(4-2-9)13(15)16/h1-8H,(H,15,16)
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n/an/an/a 1.60E+6n/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Dissociation constant after binding to human papillomavirus E2 DNA-binding domain (DBD) by observing the changes in [15N]-HSQC spectra.


J Med Chem 40: 3144-50 (1997)


Article DOI: 10.1021/jm9703404
BindingDB Entry DOI: 10.7270/Q2MG7NN2
More data for this
Ligand-Target Pair
Regulatory protein E2


(Human papillomavirus type 16)
BDBM50060987
PNG
(4'-Methyl-biphenyl-4-carboxylic acid | CHEMBL10751...)
Show SMILES Cc1ccc(cc1)-c1ccc(cc1)C(O)=O
Show InChI InChI=1S/C14H12O2/c1-10-2-4-11(5-3-10)12-6-8-13(9-7-12)14(15)16/h2-9H,1H3,(H,15,16)
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n/an/an/a 1.50E+6n/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Dissociation constant after binding to human papillomavirus E2 DNA-binding domain (DBD) by observing the changes in [15N]-HSQC spectra.


J Med Chem 40: 3144-50 (1997)


Article DOI: 10.1021/jm9703404
BindingDB Entry DOI: 10.7270/Q2MG7NN2
More data for this
Ligand-Target Pair
Regulatory protein E2


(Human papillomavirus type 16)
BDBM50060992
PNG
(3-(4-Phenoxy-phenyl)-propionic acid | CHEMBL423319)
Show SMILES OC(=O)CCc1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C15H14O3/c16-15(17)11-8-12-6-9-14(10-7-12)18-13-4-2-1-3-5-13/h1-7,9-10H,8,11H2,(H,16,17)
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n/an/an/a 2.30E+6n/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Dissociation constant after binding to human papillomavirus E2 DNA-binding domain (DBD) by observing the changes in [15N]-HSQC spectra.


J Med Chem 40: 3144-50 (1997)


Article DOI: 10.1021/jm9703404
BindingDB Entry DOI: 10.7270/Q2MG7NN2
More data for this
Ligand-Target Pair
Regulatory protein E2


(Human papillomavirus type 16)
BDBM50060986
PNG
(3'-Amino-biphenyl-4-carboxylic acid | CHEMBL108320)
Show SMILES Nc1cccc(c1)-c1ccc(cc1)C(O)=O
Show InChI InChI=1S/C13H11NO2/c14-12-3-1-2-11(8-12)9-4-6-10(7-5-9)13(15)16/h1-8H,14H2,(H,15,16)
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n/an/an/a>1.00E+7n/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Dissociation constant after binding to human papillomavirus E2 DNA-binding domain (DBD) by observing the changes in [15N]-HSQC spectra.


J Med Chem 40: 3144-50 (1997)


Article DOI: 10.1021/jm9703404
BindingDB Entry DOI: 10.7270/Q2MG7NN2
More data for this
Ligand-Target Pair
Regulatory protein E2


(Human papillomavirus type 16)
BDBM50060985
PNG
(3',4'-Dichloro-biphenyl-4-carboxylic acid | CHEMBL...)
Show SMILES OC(=O)c1ccc(cc1)-c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C13H8Cl2O2/c14-11-6-5-10(7-12(11)15)8-1-3-9(4-2-8)13(16)17/h1-7H,(H,16,17)
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n/an/an/a 6.60E+6n/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Dissociation constant after binding to human papillomavirus E2 DNA-binding domain (DBD) by observing the changes in [15N]-HSQC spectra.


J Med Chem 40: 3144-50 (1997)


Article DOI: 10.1021/jm9703404
BindingDB Entry DOI: 10.7270/Q2MG7NN2
More data for this
Ligand-Target Pair
Regulatory protein E2


(Human papillomavirus type 16)
BDBM50060988
PNG
((2E,4E)-5-(4-Phenoxy-phenyl)-penta-2,4-dienoic aci...)
Show SMILES OC(=O)\C=C\C=C\c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C17H14O3/c18-17(19)9-5-4-6-14-10-12-16(13-11-14)20-15-7-2-1-3-8-15/h1-13H,(H,18,19)/b6-4+,9-5+
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n/an/an/a 3.50E+5n/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Dissociation constant after binding to human papillomavirus E2 DNA-binding domain (DBD) by observing the changes in [15N]-HSQC spectra.


J Med Chem 40: 3144-50 (1997)


Article DOI: 10.1021/jm9703404
BindingDB Entry DOI: 10.7270/Q2MG7NN2
More data for this
Ligand-Target Pair
Regulatory protein E2


(Human papillomavirus type 16)
BDBM50060994
PNG
(4'-Carbamoyl-biphenyl-4-carboxylic acid | CHEMBL10...)
Show SMILES NC(=O)c1ccc(cc1)-c1ccc(cc1)C(O)=O
Show InChI InChI=1S/C14H11NO3/c15-13(16)11-5-1-9(2-6-11)10-3-7-12(8-4-10)14(17)18/h1-8H,(H2,15,16)(H,17,18)
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n/an/an/a>1.00E+7n/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Dissociation constant after binding to human papillomavirus E2 DNA-binding domain (DBD) by observing the changes in [15N]-HSQC spectra.


J Med Chem 40: 3144-50 (1997)


Article DOI: 10.1021/jm9703404
BindingDB Entry DOI: 10.7270/Q2MG7NN2
More data for this
Ligand-Target Pair
Regulatory protein E2


(Human papillomavirus type 16)
BDBM50060991
PNG
(3'-Fluoro-biphenyl-4-carboxylic acid | CHEMBL10640...)
Show SMILES OC(=O)c1ccc(cc1)-c1cccc(F)c1
Show InChI InChI=1S/C13H9FO2/c14-12-3-1-2-11(8-12)9-4-6-10(7-5-9)13(15)16/h1-8H,(H,15,16)
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n/an/an/a 1.60E+6n/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Dissociation constant after binding to human papillomavirus E2 DNA-binding domain (DBD) by observing the changes in [15N]-HSQC spectra.


J Med Chem 40: 3144-50 (1997)


Article DOI: 10.1021/jm9703404
BindingDB Entry DOI: 10.7270/Q2MG7NN2
More data for this
Ligand-Target Pair
Regulatory protein E2


(Human papillomavirus type 16)
BDBM50060990
PNG
(3'-Nitro-biphenyl-4-carboxylic acid | CHEMBL326915)
Show SMILES OC(=O)c1ccc(cc1)-c1cccc(c1)[N+]([O-])=O
Show InChI InChI=1S/C13H9NO4/c15-13(16)10-6-4-9(5-7-10)11-2-1-3-12(8-11)14(17)18/h1-8H,(H,15,16)
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n/an/an/a 8.90E+6n/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Dissociation constant after binding to human papillomavirus E2 DNA-binding domain (DBD) by observing the changes in [15N]-HSQC spectra.


J Med Chem 40: 3144-50 (1997)


Article DOI: 10.1021/jm9703404
BindingDB Entry DOI: 10.7270/Q2MG7NN2
More data for this
Ligand-Target Pair
Regulatory protein E2


(Human papillomavirus type 16)
BDBM50060989
PNG
(2'-Methyl-biphenyl-4-carboxylic acid | CHEMBL10587...)
Show SMILES Cc1ccccc1-c1ccc(cc1)C(O)=O
Show InChI InChI=1S/C14H12O2/c1-10-4-2-3-5-13(10)11-6-8-12(9-7-11)14(15)16/h2-9H,1H3,(H,15,16)
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n/an/an/a 2.70E+6n/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Dissociation constant after binding to human papillomavirus E2 DNA-binding domain (DBD) by observing the changes in [15N]-HSQC spectra.


J Med Chem 40: 3144-50 (1997)


Article DOI: 10.1021/jm9703404
BindingDB Entry DOI: 10.7270/Q2MG7NN2
More data for this
Ligand-Target Pair
Regulatory protein E2


(Human papillomavirus type 16)
BDBM50060998
PNG
(3-Phenoxy-benzoic acid | 3-phenoxybenzoic acid | C...)
Show SMILES OC(=O)c1cccc(Oc2ccccc2)c1
Show InChI InChI=1S/C13H10O3/c14-13(15)10-5-4-8-12(9-10)16-11-6-2-1-3-7-11/h1-9H,(H,14,15)
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n/an/an/a>1.00E+7n/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Dissociation constant after binding to human papillomavirus E2 DNA-binding domain (DBD) by observing the changes in [15N]-HSQC spectra.


J Med Chem 40: 3144-50 (1997)


Article DOI: 10.1021/jm9703404
BindingDB Entry DOI: 10.7270/Q2MG7NN2
More data for this
Ligand-Target Pair
Regulatory protein E2


(Human papillomavirus type 16)
BDBM50060995
PNG
(3'-Methyl-biphenyl-4-carboxylic acid | CHEMBL10629...)
Show SMILES Cc1cccc(c1)-c1ccc(cc1)C(O)=O
Show InChI InChI=1S/C14H12O2/c1-10-3-2-4-13(9-10)11-5-7-12(8-6-11)14(15)16/h2-9H,1H3,(H,15,16)
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n/an/an/a 1.90E+6n/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Dissociation constant after binding to human papillomavirus E2 DNA-binding domain (DBD) by observing the changes in [15N]-HSQC spectra.


J Med Chem 40: 3144-50 (1997)


Article DOI: 10.1021/jm9703404
BindingDB Entry DOI: 10.7270/Q2MG7NN2
More data for this
Ligand-Target Pair
Regulatory protein E2


(Human papillomavirus type 16)
BDBM50060993
PNG
(4'-FLUORO-1,1'-BIPHENYL-4-CARBOXYLIC ACID | 4'-Flu...)
Show SMILES OC(=O)c1ccc(cc1)-c1ccc(F)cc1
Show InChI InChI=1S/C13H9FO2/c14-12-7-5-10(6-8-12)9-1-3-11(4-2-9)13(15)16/h1-8H,(H,15,16)
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n/an/an/a 1.50E+6n/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Dissociation constant after binding to human papillomavirus E2 DNA-binding domain (DBD) by observing the changes in [15N]-HSQC spectra.


J Med Chem 40: 3144-50 (1997)


Article DOI: 10.1021/jm9703404
BindingDB Entry DOI: 10.7270/Q2MG7NN2
More data for this
Ligand-Target Pair
Regulatory protein E2


(Human papillomavirus type 16)
BDBM50060999
PNG
(3'-Trifluoromethyl-biphenyl-4-carboxylic acid | CH...)
Show SMILES OC(=O)c1ccc(cc1)-c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C14H9F3O2/c15-14(16,17)12-3-1-2-11(8-12)9-4-6-10(7-5-9)13(18)19/h1-8H,(H,18,19)
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n/an/an/a 3.20E+5n/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Dissociation constant after binding to human papillomavirus E2 DNA-binding domain (DBD) by observing the changes in [15N]-HSQC spectra.


J Med Chem 40: 3144-50 (1997)


Article DOI: 10.1021/jm9703404
BindingDB Entry DOI: 10.7270/Q2MG7NN2
More data for this
Ligand-Target Pair
Regulatory protein E2


(Human papillomavirus type 16)
BDBM50061000
PNG
(4'-tert-Butyl-biphenyl-4-carboxylic acid | CHEMBL3...)
Show SMILES CC(C)(C)c1ccc(cc1)-c1ccc(cc1)C(O)=O
Show InChI InChI=1S/C17H18O2/c1-17(2,3)15-10-8-13(9-11-15)12-4-6-14(7-5-12)16(18)19/h4-11H,1-3H3,(H,18,19)
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n/an/an/a>1.00E+7n/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Dissociation constant after binding to human papillomavirus E2 DNA-binding domain (DBD) by observing the changes in [15N]-HSQC spectra.


J Med Chem 40: 3144-50 (1997)


Article DOI: 10.1021/jm9703404
BindingDB Entry DOI: 10.7270/Q2MG7NN2
More data for this
Ligand-Target Pair
Regulatory protein E2


(Human papillomavirus type 16)
BDBM50060997
PNG
((3-Hydroxy-phenyl)-phenyl-methanone | (3-hydroxyph...)
Show SMILES Oc1cccc(c1)C(=O)c1ccccc1
Show InChI InChI=1S/C13H10O2/c14-12-8-4-7-11(9-12)13(15)10-5-2-1-3-6-10/h1-9,14H
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n/an/an/a 6.00E+5n/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Dissociation constant after binding to human papillomavirus E2 DNA-binding domain (DBD) by observing the changes in [15N]-HSQC spectra.


J Med Chem 40: 3144-50 (1997)


Article DOI: 10.1021/jm9703404
BindingDB Entry DOI: 10.7270/Q2MG7NN2
More data for this
Ligand-Target Pair
Regulatory protein E2


(Human papillomavirus type 16)
BDBM50060996
PNG
(4'-(trifluoromethyl)-4-biphenylcarboxylic acid | 4...)
Show SMILES OC(=O)c1ccc(cc1)-c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C14H9F3O2/c15-14(16,17)12-7-5-10(6-8-12)9-1-3-11(4-2-9)13(18)19/h1-8H,(H,18,19)
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n/an/an/a 1.50E+6n/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Dissociation constant after binding to human papillomavirus E2 DNA-binding domain (DBD) by observing the changes in [15N]-HSQC spectra.


J Med Chem 40: 3144-50 (1997)


Article DOI: 10.1021/jm9703404
BindingDB Entry DOI: 10.7270/Q2MG7NN2
More data for this
Ligand-Target Pair
Regulatory protein E2


(Human papillomavirus type 16)
BDBM50061002
PNG
(4'-Phenoxy-biphenyl-4-carboxylic acid | CHEMBL1061...)
Show SMILES OC(=O)c1ccc(cc1)-c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C19H14O3/c20-19(21)16-8-6-14(7-9-16)15-10-12-18(13-11-15)22-17-4-2-1-3-5-17/h1-13H,(H,20,21)
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n/an/an/a 2.10E+6n/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Dissociation constant after binding to human papillomavirus E2 DNA-binding domain (DBD) by observing the changes in [15N]-HSQC spectra.


J Med Chem 40: 3144-50 (1997)


Article DOI: 10.1021/jm9703404
BindingDB Entry DOI: 10.7270/Q2MG7NN2
More data for this
Ligand-Target Pair
Regulatory protein E2


(Human papillomavirus type 16)
BDBM50061003
PNG
(3'-Dimethylamino-biphenyl-4-carboxylic acid | CHEM...)
Show SMILES CN(C)c1cccc(c1)-c1ccc(cc1)C(O)=O
Show InChI InChI=1S/C15H15NO2/c1-16(2)14-5-3-4-13(10-14)11-6-8-12(9-7-11)15(17)18/h3-10H,1-2H3,(H,17,18)
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n/an/an/a>1.00E+7n/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Dissociation constant after binding to human papillomavirus E2 DNA-binding domain (DBD) by observing the changes in [15N]-HSQC spectra.


J Med Chem 40: 3144-50 (1997)


Article DOI: 10.1021/jm9703404
BindingDB Entry DOI: 10.7270/Q2MG7NN2
More data for this
Ligand-Target Pair
Regulatory protein E2


(Human papillomavirus type 16)
BDBM50060968
PNG
(3'-Chloro-4'-fluoro-biphenyl-4-carboxylic acid | C...)
Show SMILES OC(=O)c1ccc(cc1)-c1ccc(F)c(Cl)c1
Show InChI InChI=1S/C13H8ClFO2/c14-11-7-10(5-6-12(11)15)8-1-3-9(4-2-8)13(16)17/h1-7H,(H,16,17)
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n/an/an/a 3.40E+6n/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Dissociation constant after binding to human papillomavirus E2 DNA-binding domain (DBD) by observing the changes in [15N]-HSQC spectra.


J Med Chem 40: 3144-50 (1997)


Article DOI: 10.1021/jm9703404
BindingDB Entry DOI: 10.7270/Q2MG7NN2
More data for this
Ligand-Target Pair
Regulatory protein E2


(Human papillomavirus type 16)
BDBM50060967
PNG
(3'-Chloro-biphenyl-4-carboxylic acid | CHEMBL10609...)
Show SMILES OC(=O)c1ccc(cc1)-c1cccc(Cl)c1
Show InChI InChI=1S/C13H9ClO2/c14-12-3-1-2-11(8-12)9-4-6-10(7-5-9)13(15)16/h1-8H,(H,15,16)
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n/an/an/a 1.20E+6n/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Dissociation constant after binding to human papillomavirus E2 DNA-binding domain (DBD) by observing the changes in [15N]-HSQC spectra.


J Med Chem 40: 3144-50 (1997)


Article DOI: 10.1021/jm9703404
BindingDB Entry DOI: 10.7270/Q2MG7NN2
More data for this
Ligand-Target Pair
Regulatory protein E2


(Human papillomavirus type 16)
BDBM50060966
PNG
(4-Phenoxy-benzoic acid | CHEMBL107518 | US10322118...)
Show SMILES OC(=O)c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C13H10O3/c14-13(15)10-6-8-12(9-7-10)16-11-4-2-1-3-5-11/h1-9H,(H,14,15)
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n/an/an/a 9.10E+6n/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Dissociation constant after binding to human papillomavirus E2 DNA-binding domain (DBD) by observing the changes in [15N]-HSQC spectra.


J Med Chem 40: 3144-50 (1997)


Article DOI: 10.1021/jm9703404
BindingDB Entry DOI: 10.7270/Q2MG7NN2
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50270609
PNG
((3E)-3-[(phenylamino)methylidene]dihydrofuran-2(3H...)
Show SMILES O=C1OCCC1=CNc1ccccc1 |w:6.7|
Show InChI InChI=1S/C11H11NO2/c13-11-9(6-7-14-11)8-12-10-4-2-1-3-5-10/h1-5,8,12H,6-7H2
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n/an/an/a 1.50E+5n/an/an/a7.525



Abbott Laboratories



Assay Description
HSP90 inhibitors identified using NMR fragment-based screening assay.


Chem Biol Drug Des 70: 1-12 (2007)


Article DOI: 10.1111/j.1747-0285.2007.00535.x
BindingDB Entry DOI: 10.7270/Q25X27DH
More data for this
Ligand-Target Pair
Regulatory protein E2


(Human papillomavirus type 16)
BDBM50061001
PNG
(4'-Dimethylamino-biphenyl-4-carboxylic acid | CHEM...)
Show SMILES CN(C)c1ccc(cc1)-c1ccc(cc1)C(O)=O
Show InChI InChI=1S/C15H15NO2/c1-16(2)14-9-7-12(8-10-14)11-3-5-13(6-4-11)15(17)18/h3-10H,1-2H3,(H,17,18)
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n/an/an/a 6.80E+6n/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Dissociation constant after binding to human papillomavirus E2 DNA-binding domain (DBD) by observing the changes in [15N]-HSQC spectra.


J Med Chem 40: 3144-50 (1997)


Article DOI: 10.1021/jm9703404
BindingDB Entry DOI: 10.7270/Q2MG7NN2
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM81729
PNG
(HSP90 Inhibitor, 1 | hsp90_125)
Show SMILES Nc1nc(N)nc(n1)-c1cc2ccccc2cc1Br
Show InChI InChI=1S/C13H10BrN5/c14-10-6-8-4-2-1-3-7(8)5-9(10)11-17-12(15)19-13(16)18-11/h1-6H,(H4,15,16,17,18,19)
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n/an/an/a<1.00E+4n/an/an/a7.525



Abbott Laboratories



Assay Description
HSP90 inhibitors identified using NMR fragment-based screening assay.


Chem Biol Drug Des 70: 1-12 (2007)


Article DOI: 10.1111/j.1747-0285.2007.00535.x
BindingDB Entry DOI: 10.7270/Q25X27DH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50270588
PNG
(4-METHYL-6-(TRIFLUOROMETHYL)PYRIMIDIN-2-AMINE | CH...)
Show SMILES Cc1cc(nc(N)n1)C(F)(F)F
Show InChI InChI=1S/C6H6F3N3/c1-3-2-4(6(7,8)9)12-5(10)11-3/h2H,1H3,(H2,10,11,12)
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n/an/an/a 2.00E+4n/an/an/a7.525



Abbott Laboratories



Assay Description
HSP90 inhibitors identified using NMR fragment-based screening assay.


Chem Biol Drug Des 70: 1-12 (2007)


Article DOI: 10.1111/j.1747-0285.2007.00535.x
BindingDB Entry DOI: 10.7270/Q25X27DH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)