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Compile Data Set for Download or QSAR

Found 625 hits with Last Name = 'tran' and Initial = 'd'   
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
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Rattus norvegicus (Rat))
BDBM50049757
PNG
(()-2-(6-Chloro-pyridin-3-yl)-7-aza-bicyclo[2.2.1]h...)
Show SMILES Clc1ccc(cn1)C1CC2CCC1N2 |TLB:4:7:11.10:13|
Show InChI InChI=1S/C11H13ClN2/c12-11-4-1-7(6-13-11)9-5-8-2-3-10(9)14-8/h1,4,6,8-10,14H,2-3,5H2
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0.180n/an/an/an/an/an/an/an/a



Universit£ Louis Pasteur Strasbourg BP 24

Curated by ChEMBL


Assay Description
In vitro inhibitory potency for preventing ET-1 induced constriction of rat aortic rings (ETA receptor)


Bioorg Med Chem Lett 13: 1001-4 (2003)


BindingDB Entry DOI: 10.7270/Q2WW7JV4
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Rattus norvegicus (Rat))
BDBM50125187
PNG
(2-(2-Chloro-pyrimidin-5-yl)-7-aza-bicyclo[2.2.1]he...)
Show SMILES Clc1ncc(cn1)C1CC2CCC1N2 |THB:4:7:13:11.10|
Show InChI InChI=1S/C10H12ClN3/c11-10-12-4-6(5-13-10)8-3-7-1-2-9(8)14-7/h4-5,7-9,14H,1-3H2
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0.310n/an/an/an/an/an/an/an/a



Universit£ Louis Pasteur Strasbourg BP 24

Curated by ChEMBL


Assay Description
In vitro inhibitory potency for preventing sarafotoxin S6c induced constriction of rat tracheal rings (ETB receptor)


Bioorg Med Chem Lett 13: 1001-4 (2003)


BindingDB Entry DOI: 10.7270/Q2WW7JV4
More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(Homo sapiens (Human))
BDBM50003870
PNG
(CHEMBL3235355)
Show SMILES Cc1cn(c2CC(C)(C)CC(=O)c12)-c1cc2CCNC(=O)c2c(c1)C1CCOCC1
Show InChI InChI=1S/C25H30N2O3/c1-15-14-27(20-12-25(2,3)13-21(28)22(15)20)18-10-17-4-7-26-24(29)23(17)19(11-18)16-5-8-30-9-6-16/h10-11,14,16H,4-9,12-13H2,1-3H3,(H,26,29)
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3n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals , 11010 Torreyana Road, San Diego, California 92121, United States.

Curated by ChEMBL


Assay Description
Displacement of FITC-geldanamycin from recombinant HSP90beta (unknown origin) after 2 hrs by fluorescence polarization assay


J Med Chem 57: 3382-400 (2014)


Article DOI: 10.1021/jm500042s
BindingDB Entry DOI: 10.7270/Q2057HGG
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50003870
PNG
(CHEMBL3235355)
Show SMILES Cc1cn(c2CC(C)(C)CC(=O)c12)-c1cc2CCNC(=O)c2c(c1)C1CCOCC1
Show InChI InChI=1S/C25H30N2O3/c1-15-14-27(20-12-25(2,3)13-21(28)22(15)20)18-10-17-4-7-26-24(29)23(17)19(11-18)16-5-8-30-9-6-16/h10-11,14,16H,4-9,12-13H2,1-3H3,(H,26,29)
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3n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals , 11010 Torreyana Road, San Diego, California 92121, United States.

Curated by ChEMBL


Assay Description
Displacement of FITC-geldanamycin from recombinant HSP90alpha (unknown origin) after 2 hrs by fluorescence polarization assay


J Med Chem 57: 3382-400 (2014)


Article DOI: 10.1021/jm500042s
BindingDB Entry DOI: 10.7270/Q2057HGG
More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(Homo sapiens (Human))
BDBM50003869
PNG
(CHEMBL3235354)
Show SMILES Cc1cn(c2CC(C)(C)CC(=O)c12)-c1cc2CCNC(=O)c2c(c1)C1CCCCC1
Show InChI InChI=1S/C26H32N2O2/c1-16-15-28(21-13-26(2,3)14-22(29)23(16)21)19-11-18-9-10-27-25(30)24(18)20(12-19)17-7-5-4-6-8-17/h11-12,15,17H,4-10,13-14H2,1-3H3,(H,27,30)
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5n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals , 11010 Torreyana Road, San Diego, California 92121, United States.

Curated by ChEMBL


Assay Description
Displacement of FITC-geldanamycin from recombinant HSP90beta (unknown origin) after 2 hrs by fluorescence polarization assay


J Med Chem 57: 3382-400 (2014)


Article DOI: 10.1021/jm500042s
BindingDB Entry DOI: 10.7270/Q2057HGG
More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(Homo sapiens (Human))
BDBM50003868
PNG
(CHEMBL3235353)
Show SMILES Cc1cn(c2CC(C)(C)CC(=O)c12)-c1cc2CCNC(=O)c2c(c1)C1CCCC1
Show InChI InChI=1S/C25H30N2O2/c1-15-14-27(20-12-25(2,3)13-21(28)22(15)20)18-10-17-8-9-26-24(29)23(17)19(11-18)16-6-4-5-7-16/h10-11,14,16H,4-9,12-13H2,1-3H3,(H,26,29)
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5n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals , 11010 Torreyana Road, San Diego, California 92121, United States.

Curated by ChEMBL


Assay Description
Displacement of FITC-geldanamycin from recombinant HSP90beta (unknown origin) after 2 hrs by fluorescence polarization assay


J Med Chem 57: 3382-400 (2014)


Article DOI: 10.1021/jm500042s
BindingDB Entry DOI: 10.7270/Q2057HGG
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50003868
PNG
(CHEMBL3235353)
Show SMILES Cc1cn(c2CC(C)(C)CC(=O)c12)-c1cc2CCNC(=O)c2c(c1)C1CCCC1
Show InChI InChI=1S/C25H30N2O2/c1-15-14-27(20-12-25(2,3)13-21(28)22(15)20)18-10-17-8-9-26-24(29)23(17)19(11-18)16-6-4-5-7-16/h10-11,14,16H,4-9,12-13H2,1-3H3,(H,26,29)
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5n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals , 11010 Torreyana Road, San Diego, California 92121, United States.

Curated by ChEMBL


Assay Description
Displacement of FITC-geldanamycin from recombinant HSP90alpha (unknown origin) after 2 hrs by fluorescence polarization assay


J Med Chem 57: 3382-400 (2014)


Article DOI: 10.1021/jm500042s
BindingDB Entry DOI: 10.7270/Q2057HGG
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50003869
PNG
(CHEMBL3235354)
Show SMILES Cc1cn(c2CC(C)(C)CC(=O)c12)-c1cc2CCNC(=O)c2c(c1)C1CCCCC1
Show InChI InChI=1S/C26H32N2O2/c1-16-15-28(21-13-26(2,3)14-22(29)23(16)21)19-11-18-9-10-27-25(30)24(18)20(12-19)17-7-5-4-6-8-17/h11-12,15,17H,4-10,13-14H2,1-3H3,(H,27,30)
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6n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals , 11010 Torreyana Road, San Diego, California 92121, United States.

Curated by ChEMBL


Assay Description
Displacement of FITC-geldanamycin from recombinant HSP90alpha (unknown origin) after 2 hrs by fluorescence polarization assay


J Med Chem 57: 3382-400 (2014)


Article DOI: 10.1021/jm500042s
BindingDB Entry DOI: 10.7270/Q2057HGG
More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(Homo sapiens (Human))
BDBM50003877
PNG
(CHEMBL3235361)
Show SMILES Cc1cn(c2CC(C)(C)CC(=O)c12)-c1cc2CCNC(=O)c2c(c1)-c1ccc(F)cc1
Show InChI InChI=1S/C26H25FN2O2/c1-15-14-29(21-12-26(2,3)13-22(30)23(15)21)19-10-17-8-9-28-25(31)24(17)20(11-19)16-4-6-18(27)7-5-16/h4-7,10-11,14H,8-9,12-13H2,1-3H3,(H,28,31)
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10n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals , 11010 Torreyana Road, San Diego, California 92121, United States.

Curated by ChEMBL


Assay Description
Displacement of FITC-geldanamycin from recombinant HSP90beta (unknown origin) after 2 hrs by fluorescence polarization assay


J Med Chem 57: 3382-400 (2014)


Article DOI: 10.1021/jm500042s
BindingDB Entry DOI: 10.7270/Q2057HGG
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50003877
PNG
(CHEMBL3235361)
Show SMILES Cc1cn(c2CC(C)(C)CC(=O)c12)-c1cc2CCNC(=O)c2c(c1)-c1ccc(F)cc1
Show InChI InChI=1S/C26H25FN2O2/c1-15-14-29(21-12-26(2,3)13-22(30)23(15)21)19-10-17-8-9-28-25(31)24(17)20(11-19)16-4-6-18(27)7-5-16/h4-7,10-11,14H,8-9,12-13H2,1-3H3,(H,28,31)
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10n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals , 11010 Torreyana Road, San Diego, California 92121, United States.

Curated by ChEMBL


Assay Description
Displacement of FITC-geldanamycin from recombinant HSP90alpha (unknown origin) after 2 hrs by fluorescence polarization assay


J Med Chem 57: 3382-400 (2014)


Article DOI: 10.1021/jm500042s
BindingDB Entry DOI: 10.7270/Q2057HGG
More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(Homo sapiens (Human))
BDBM50003884
PNG
(CHEMBL3235335)
Show SMILES CN1CCc2c(C1)n(c1CC(C)(C)CC(=O)c21)-c1ccc(C(N)=O)c(NC2CCCC2)c1
Show InChI InChI=1S/C26H34N4O2/c1-26(2)13-21-24(23(31)14-26)19-10-11-29(3)15-22(19)30(21)17-8-9-18(25(27)32)20(12-17)28-16-6-4-5-7-16/h8-9,12,16,28H,4-7,10-11,13-15H2,1-3H3,(H2,27,32)
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12n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals , 11010 Torreyana Road, San Diego, California 92121, United States.

Curated by ChEMBL


Assay Description
Displacement of FITC-geldanamycin from recombinant HSP90beta (unknown origin) after 2 hrs by fluorescence polarization assay


J Med Chem 57: 3382-400 (2014)


Article DOI: 10.1021/jm500042s
BindingDB Entry DOI: 10.7270/Q2057HGG
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50003876
PNG
(CHEMBL3235360)
Show SMILES Cc1cn(c2CC(C)(C)CC(=O)c12)-c1cc2CCNC(=O)c2c(c1)-c1ccccc1
Show InChI InChI=1S/C26H26N2O2/c1-16-15-28(21-13-26(2,3)14-22(29)23(16)21)19-11-18-9-10-27-25(30)24(18)20(12-19)17-7-5-4-6-8-17/h4-8,11-12,15H,9-10,13-14H2,1-3H3,(H,27,30)
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14n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals , 11010 Torreyana Road, San Diego, California 92121, United States.

Curated by ChEMBL


Assay Description
Displacement of FITC-geldanamycin from recombinant HSP90alpha (unknown origin) after 2 hrs by fluorescence polarization assay


J Med Chem 57: 3382-400 (2014)


Article DOI: 10.1021/jm500042s
BindingDB Entry DOI: 10.7270/Q2057HGG
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50003884
PNG
(CHEMBL3235335)
Show SMILES CN1CCc2c(C1)n(c1CC(C)(C)CC(=O)c21)-c1ccc(C(N)=O)c(NC2CCCC2)c1
Show InChI InChI=1S/C26H34N4O2/c1-26(2)13-21-24(23(31)14-26)19-10-11-29(3)15-22(19)30(21)17-8-9-18(25(27)32)20(12-17)28-16-6-4-5-7-16/h8-9,12,16,28H,4-7,10-11,13-15H2,1-3H3,(H2,27,32)
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14n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals , 11010 Torreyana Road, San Diego, California 92121, United States.

Curated by ChEMBL


Assay Description
Displacement of FITC-geldanamycin from recombinant HSP90alpha (unknown origin) after 2 hrs by fluorescence polarization assay


J Med Chem 57: 3382-400 (2014)


Article DOI: 10.1021/jm500042s
BindingDB Entry DOI: 10.7270/Q2057HGG
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7


(Homo sapiens (Human))
BDBM50296742
PNG
(1,4-diazabicyclo[3.2.2]nonane-(4-bromo)-phenyl car...)
Show SMILES Brc1ccc(OC(=O)N2CCN3CCC2CC3)cc1 |TLB:6:8:13.12:15.16,(1.51,4.96,;.33,3.96,;.6,2.44,;-.59,1.45,;-2.03,1.98,;-3.21,.98,;-4.67,1.51,;-4.94,3.03,;-5.85,.51,;-5.48,-.96,;-6.49,-.24,;-7.87,-.31,;-7.95,1.4,;-7.33,2.56,;-7.26,1.14,;-8.56,.43,;-8.86,-1.01,;-2.31,3.49,;-1.14,4.49,)|
Show InChI InChI=1S/C14H17BrN2O2/c15-11-1-3-13(4-2-11)19-14(18)17-10-9-16-7-5-12(17)6-8-16/h1-4,12H,5-10H2
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14n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity to human alpha7 nAChR


ACS Med Chem Lett 1: 422-426 (2010)


Article DOI: 10.1021/ml100125f
BindingDB Entry DOI: 10.7270/Q29S1RB9
More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(Homo sapiens (Human))
BDBM50003876
PNG
(CHEMBL3235360)
Show SMILES Cc1cn(c2CC(C)(C)CC(=O)c12)-c1cc2CCNC(=O)c2c(c1)-c1ccccc1
Show InChI InChI=1S/C26H26N2O2/c1-16-15-28(21-13-26(2,3)14-22(29)23(16)21)19-11-18-9-10-27-25(30)24(18)20(12-19)17-7-5-4-6-8-17/h4-8,11-12,15H,9-10,13-14H2,1-3H3,(H,27,30)
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15n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals , 11010 Torreyana Road, San Diego, California 92121, United States.

Curated by ChEMBL


Assay Description
Displacement of FITC-geldanamycin from recombinant HSP90beta (unknown origin) after 2 hrs by fluorescence polarization assay


J Med Chem 57: 3382-400 (2014)


Article DOI: 10.1021/jm500042s
BindingDB Entry DOI: 10.7270/Q2057HGG
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Rattus norvegicus (Rat))
BDBM50125188
PNG
(CHEMBL268176 | N-[5-(7-Aza-bicyclo[2.2.1]hept-2-yl...)
Show SMILES ClCC(=O)Nc1ccc(cn1)C1CC2CCC1N2 |THB:8:11:17:15.14|
Show InChI InChI=1S/C13H16ClN3O/c14-6-13(18)17-12-4-1-8(7-15-12)10-5-9-2-3-11(10)16-9/h1,4,7,9-11,16H,2-3,5-6H2,(H,15,17,18)
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16n/an/an/an/an/an/an/an/a



Universit£ Louis Pasteur Strasbourg BP 24

Curated by ChEMBL


Assay Description
In vitro inhibitory potency for preventing ET-1 induced constriction of rat aortic rings (ETA receptor)


Bioorg Med Chem Lett 13: 1001-4 (2003)


BindingDB Entry DOI: 10.7270/Q2WW7JV4
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50003885
PNG
(CHEMBL3235336)
Show SMILES CN1CCc2c(C1)n(c1CC(C)(C)CC(=O)c21)-c1ccc(C(N)=O)c(NCC2CC2)c1
Show InChI InChI=1S/C25H32N4O2/c1-25(2)11-20-23(22(30)12-25)18-8-9-28(3)14-21(18)29(20)16-6-7-17(24(26)31)19(10-16)27-13-15-4-5-15/h6-7,10,15,27H,4-5,8-9,11-14H2,1-3H3,(H2,26,31)
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17n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals , 11010 Torreyana Road, San Diego, California 92121, United States.

Curated by ChEMBL


Assay Description
Displacement of FITC-geldanamycin from recombinant HSP90alpha (unknown origin) after 2 hrs by fluorescence polarization assay


J Med Chem 57: 3382-400 (2014)


Article DOI: 10.1021/jm500042s
BindingDB Entry DOI: 10.7270/Q2057HGG
More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(Homo sapiens (Human))
BDBM50003885
PNG
(CHEMBL3235336)
Show SMILES CN1CCc2c(C1)n(c1CC(C)(C)CC(=O)c21)-c1ccc(C(N)=O)c(NCC2CC2)c1
Show InChI InChI=1S/C25H32N4O2/c1-25(2)11-20-23(22(30)12-25)18-8-9-28(3)14-21(18)29(20)16-6-7-17(24(26)31)19(10-16)27-13-15-4-5-15/h6-7,10,15,27H,4-5,8-9,11-14H2,1-3H3,(H2,26,31)
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19n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals , 11010 Torreyana Road, San Diego, California 92121, United States.

Curated by ChEMBL


Assay Description
Displacement of FITC-geldanamycin from recombinant HSP90beta (unknown origin) after 2 hrs by fluorescence polarization assay


J Med Chem 57: 3382-400 (2014)


Article DOI: 10.1021/jm500042s
BindingDB Entry DOI: 10.7270/Q2057HGG
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50003878
PNG
(CHEMBL3235362)
Show SMILES Cc1cn(c2CC(C)(C)CC(=O)c12)-c1cc2CCNC(=O)c2c(c1)-c1cccc(F)c1
Show InChI InChI=1S/C26H25FN2O2/c1-15-14-29(21-12-26(2,3)13-22(30)23(15)21)19-10-17-7-8-28-25(31)24(17)20(11-19)16-5-4-6-18(27)9-16/h4-6,9-11,14H,7-8,12-13H2,1-3H3,(H,28,31)
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20n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals , 11010 Torreyana Road, San Diego, California 92121, United States.

Curated by ChEMBL


Assay Description
Displacement of FITC-geldanamycin from recombinant HSP90alpha (unknown origin) after 2 hrs by fluorescence polarization assay


J Med Chem 57: 3382-400 (2014)


Article DOI: 10.1021/jm500042s
BindingDB Entry DOI: 10.7270/Q2057HGG
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50003865
PNG
(CHEMBL3235352)
Show SMILES CC(C)Cc1cc(cc2CCNC(=O)c12)-n1cc(C)c2c1CC(C)(C)CC2=O
Show InChI InChI=1S/C24H30N2O2/c1-14(2)8-17-10-18(9-16-6-7-25-23(28)22(16)17)26-13-15(3)21-19(26)11-24(4,5)12-20(21)27/h9-10,13-14H,6-8,11-12H2,1-5H3,(H,25,28)
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20n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals , 11010 Torreyana Road, San Diego, California 92121, United States.

Curated by ChEMBL


Assay Description
Displacement of FITC-geldanamycin from recombinant HSP90alpha (unknown origin) after 2 hrs by fluorescence polarization assay


J Med Chem 57: 3382-400 (2014)


Article DOI: 10.1021/jm500042s
BindingDB Entry DOI: 10.7270/Q2057HGG
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HSP90 and hnRNPA2/B1


(Homo sapiens (Human))
BDBM50003878
PNG
(CHEMBL3235362)
Show SMILES Cc1cn(c2CC(C)(C)CC(=O)c12)-c1cc2CCNC(=O)c2c(c1)-c1cccc(F)c1
Show InChI InChI=1S/C26H25FN2O2/c1-15-14-29(21-12-26(2,3)13-22(30)23(15)21)19-10-17-7-8-28-25(31)24(17)20(11-19)16-5-4-6-18(27)9-16/h4-6,9-11,14H,7-8,12-13H2,1-3H3,(H,28,31)
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20n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals , 11010 Torreyana Road, San Diego, California 92121, United States.

Curated by ChEMBL


Assay Description
Displacement of FITC-geldanamycin from recombinant HSP90beta (unknown origin) after 2 hrs by fluorescence polarization assay


J Med Chem 57: 3382-400 (2014)


Article DOI: 10.1021/jm500042s
BindingDB Entry DOI: 10.7270/Q2057HGG
More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(Homo sapiens (Human))
BDBM50003888
PNG
(CHEMBL3235339)
Show SMILES CCCNc1cc(ccc1C(N)=O)-n1c2CN(C)CCc2c2c1CC(C)(C)CC2=O
Show InChI InChI=1S/C24H32N4O2/c1-5-9-26-18-11-15(6-7-16(18)23(25)30)28-19-12-24(2,3)13-21(29)22(19)17-8-10-27(4)14-20(17)28/h6-7,11,26H,5,8-10,12-14H2,1-4H3,(H2,25,30)
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21n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals , 11010 Torreyana Road, San Diego, California 92121, United States.

Curated by ChEMBL


Assay Description
Displacement of FITC-geldanamycin from recombinant HSP90beta (unknown origin) after 2 hrs by fluorescence polarization assay


J Med Chem 57: 3382-400 (2014)


Article DOI: 10.1021/jm500042s
BindingDB Entry DOI: 10.7270/Q2057HGG
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50003893
PNG
(CHEMBL3235344)
Show SMILES CN1CCc2c(C1)n(c1CC(C)(C)CC(=O)c21)-c1ccc(C(N)=O)c(NCC(C)(C)C)c1
Show InChI InChI=1S/C26H36N4O2/c1-25(2,3)15-28-19-11-16(7-8-17(19)24(27)32)30-20-12-26(4,5)13-22(31)23(20)18-9-10-29(6)14-21(18)30/h7-8,11,28H,9-10,12-15H2,1-6H3,(H2,27,32)
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22n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals , 11010 Torreyana Road, San Diego, California 92121, United States.

Curated by ChEMBL


Assay Description
Displacement of FITC-geldanamycin from recombinant HSP90alpha (unknown origin) after 2 hrs by fluorescence polarization assay


J Med Chem 57: 3382-400 (2014)


Article DOI: 10.1021/jm500042s
BindingDB Entry DOI: 10.7270/Q2057HGG
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50003888
PNG
(CHEMBL3235339)
Show SMILES CCCNc1cc(ccc1C(N)=O)-n1c2CN(C)CCc2c2c1CC(C)(C)CC2=O
Show InChI InChI=1S/C24H32N4O2/c1-5-9-26-18-11-15(6-7-16(18)23(25)30)28-19-12-24(2,3)13-21(29)22(19)17-8-10-27(4)14-20(17)28/h6-7,11,26H,5,8-10,12-14H2,1-4H3,(H2,25,30)
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22n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals , 11010 Torreyana Road, San Diego, California 92121, United States.

Curated by ChEMBL


Assay Description
Displacement of FITC-geldanamycin from recombinant HSP90alpha (unknown origin) after 2 hrs by fluorescence polarization assay


J Med Chem 57: 3382-400 (2014)


Article DOI: 10.1021/jm500042s
BindingDB Entry DOI: 10.7270/Q2057HGG
More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(Homo sapiens (Human))
BDBM50003893
PNG
(CHEMBL3235344)
Show SMILES CN1CCc2c(C1)n(c1CC(C)(C)CC(=O)c21)-c1ccc(C(N)=O)c(NCC(C)(C)C)c1
Show InChI InChI=1S/C26H36N4O2/c1-25(2,3)15-28-19-11-16(7-8-17(19)24(27)32)30-20-12-26(4,5)13-22(31)23(20)18-9-10-29(6)14-21(18)30/h7-8,11,28H,9-10,12-15H2,1-6H3,(H2,27,32)
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22n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals , 11010 Torreyana Road, San Diego, California 92121, United States.

Curated by ChEMBL


Assay Description
Displacement of FITC-geldanamycin from recombinant HSP90beta (unknown origin) after 2 hrs by fluorescence polarization assay


J Med Chem 57: 3382-400 (2014)


Article DOI: 10.1021/jm500042s
BindingDB Entry DOI: 10.7270/Q2057HGG
More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(Homo sapiens (Human))
BDBM50003891
PNG
(CHEMBL3235342)
Show SMILES CN1CCc2c(C1)n(c1CC(C)(C)CC(=O)c21)-c1ccc(C(N)=O)c(NCC2(C)COC2)c1
Show InChI InChI=1S/C26H34N4O3/c1-25(2)10-20-23(22(31)11-25)18-7-8-29(4)12-21(18)30(20)16-5-6-17(24(27)32)19(9-16)28-13-26(3)14-33-15-26/h5-6,9,28H,7-8,10-15H2,1-4H3,(H2,27,32)
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22n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals , 11010 Torreyana Road, San Diego, California 92121, United States.

Curated by ChEMBL


Assay Description
Displacement of FITC-geldanamycin from recombinant HSP90beta (unknown origin) after 2 hrs by fluorescence polarization assay


J Med Chem 57: 3382-400 (2014)


Article DOI: 10.1021/jm500042s
BindingDB Entry DOI: 10.7270/Q2057HGG
More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(Homo sapiens (Human))
BDBM50003892
PNG
(CHEMBL3235343)
Show SMILES CC(C)Nc1cc(ccc1C(N)=O)-n1c2CN(C)CCc2c2c1CC(C)(C)CC2=O
Show InChI InChI=1S/C24H32N4O2/c1-14(2)26-18-10-15(6-7-16(18)23(25)30)28-19-11-24(3,4)12-21(29)22(19)17-8-9-27(5)13-20(17)28/h6-7,10,14,26H,8-9,11-13H2,1-5H3,(H2,25,30)
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25n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals , 11010 Torreyana Road, San Diego, California 92121, United States.

Curated by ChEMBL


Assay Description
Displacement of FITC-geldanamycin from recombinant HSP90beta (unknown origin) after 2 hrs by fluorescence polarization assay


J Med Chem 57: 3382-400 (2014)


Article DOI: 10.1021/jm500042s
BindingDB Entry DOI: 10.7270/Q2057HGG
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50003892
PNG
(CHEMBL3235343)
Show SMILES CC(C)Nc1cc(ccc1C(N)=O)-n1c2CN(C)CCc2c2c1CC(C)(C)CC2=O
Show InChI InChI=1S/C24H32N4O2/c1-14(2)26-18-10-15(6-7-16(18)23(25)30)28-19-11-24(3,4)12-21(29)22(19)17-8-9-27(5)13-20(17)28/h6-7,10,14,26H,8-9,11-13H2,1-5H3,(H2,25,30)
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25n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals , 11010 Torreyana Road, San Diego, California 92121, United States.

Curated by ChEMBL


Assay Description
Displacement of FITC-geldanamycin from recombinant HSP90alpha (unknown origin) after 2 hrs by fluorescence polarization assay


J Med Chem 57: 3382-400 (2014)


Article DOI: 10.1021/jm500042s
BindingDB Entry DOI: 10.7270/Q2057HGG
More data for this
Ligand-Target Pair
Protein kinase C, epsilon


(Homo sapiens (Human))
BDBM50046071
PNG
(CHEMBL3310277)
Show SMILES OCCc1cc(cc(c1)C1(CC1)C#N)-c1ccnc2[nH]nc(c12)C(F)(F)F
Show InChI InChI=1S/C19H15F3N4O/c20-19(21,22)16-15-14(1-5-24-17(15)26-25-16)12-7-11(2-6-27)8-13(9-12)18(10-23)3-4-18/h1,5,7-9,27H,2-4,6H2,(H,24,25,26)
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25n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of full-length recombinant PKCepsilon (unknown origin) using ERMRPRKRQGSVRRRV peptide substrate by coupled-enzyme assay


Bioorg Med Chem Lett 24: 3398-402 (2014)


Article DOI: 10.1016/j.bmcl.2014.05.082
BindingDB Entry DOI: 10.7270/Q27H1M7X
More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(Homo sapiens (Human))
BDBM50003887
PNG
(CHEMBL3235338)
Show SMILES CN1CCc2c(C1)n(c1CC(C)(C)CC(=O)c21)-c1ccc(C(N)=O)c(NC2CCSCC2)c1
Show InChI InChI=1S/C26H34N4O2S/c1-26(2)13-21-24(23(31)14-26)19-6-9-29(3)15-22(19)30(21)17-4-5-18(25(27)32)20(12-17)28-16-7-10-33-11-8-16/h4-5,12,16,28H,6-11,13-15H2,1-3H3,(H2,27,32)
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25n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals , 11010 Torreyana Road, San Diego, California 92121, United States.

Curated by ChEMBL


Assay Description
Displacement of FITC-geldanamycin from recombinant HSP90beta (unknown origin) after 2 hrs by fluorescence polarization assay


J Med Chem 57: 3382-400 (2014)


Article DOI: 10.1021/jm500042s
BindingDB Entry DOI: 10.7270/Q2057HGG
More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(Homo sapiens (Human))
BDBM50003865
PNG
(CHEMBL3235352)
Show SMILES CC(C)Cc1cc(cc2CCNC(=O)c12)-n1cc(C)c2c1CC(C)(C)CC2=O
Show InChI InChI=1S/C24H30N2O2/c1-14(2)8-17-10-18(9-16-6-7-25-23(28)22(16)17)26-13-15(3)21-19(26)11-24(4,5)12-20(21)27/h9-10,13-14H,6-8,11-12H2,1-5H3,(H,25,28)
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26n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals , 11010 Torreyana Road, San Diego, California 92121, United States.

Curated by ChEMBL


Assay Description
Displacement of FITC-geldanamycin from recombinant HSP90beta (unknown origin) after 2 hrs by fluorescence polarization assay


J Med Chem 57: 3382-400 (2014)


Article DOI: 10.1021/jm500042s
BindingDB Entry DOI: 10.7270/Q2057HGG
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Protein kinase C, epsilon


(Homo sapiens (Human))
BDBM50046102
PNG
(CHEMBL3310293)
Show SMILES OCC(O)Cc1cc(cc(c1)C1(CC1)C#N)-c1ccnc2[nH]nc(c12)C(F)(F)F
Show InChI InChI=1/C20H17F3N4O2/c21-20(22,23)17-16-15(1-4-25-18(16)27-26-17)12-5-11(7-14(29)9-28)6-13(8-12)19(10-24)2-3-19/h1,4-6,8,14,28-29H,2-3,7,9H2,(H,25,26,27)
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26n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of full-length recombinant PKCepsilon (unknown origin) using ERMRPRKRQGSVRRRV peptide substrate by coupled-enzyme assay


Bioorg Med Chem Lett 24: 3398-402 (2014)


Article DOI: 10.1016/j.bmcl.2014.05.082
BindingDB Entry DOI: 10.7270/Q27H1M7X
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50003891
PNG
(CHEMBL3235342)
Show SMILES CN1CCc2c(C1)n(c1CC(C)(C)CC(=O)c21)-c1ccc(C(N)=O)c(NCC2(C)COC2)c1
Show InChI InChI=1S/C26H34N4O3/c1-25(2)10-20-23(22(31)11-25)18-7-8-29(4)12-21(18)30(20)16-5-6-17(24(27)32)19(9-16)28-13-26(3)14-33-15-26/h5-6,9,28H,7-8,10-15H2,1-4H3,(H2,27,32)
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28n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals , 11010 Torreyana Road, San Diego, California 92121, United States.

Curated by ChEMBL


Assay Description
Displacement of FITC-geldanamycin from recombinant HSP90alpha (unknown origin) after 2 hrs by fluorescence polarization assay


J Med Chem 57: 3382-400 (2014)


Article DOI: 10.1021/jm500042s
BindingDB Entry DOI: 10.7270/Q2057HGG
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50003890
PNG
(CHEMBL3235341)
Show SMILES CN1CCc2c(C1)n(c1CC(C)(C)CC(=O)c21)-c1ccc(C(N)=O)c(NCC(F)F)c1
Show InChI InChI=1S/C23H28F2N4O2/c1-23(2)9-17-21(19(30)10-23)15-6-7-28(3)12-18(15)29(17)13-4-5-14(22(26)31)16(8-13)27-11-20(24)25/h4-5,8,20,27H,6-7,9-12H2,1-3H3,(H2,26,31)
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28n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals , 11010 Torreyana Road, San Diego, California 92121, United States.

Curated by ChEMBL


Assay Description
Displacement of FITC-geldanamycin from recombinant HSP90alpha (unknown origin) after 2 hrs by fluorescence polarization assay


J Med Chem 57: 3382-400 (2014)


Article DOI: 10.1021/jm500042s
BindingDB Entry DOI: 10.7270/Q2057HGG
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50003887
PNG
(CHEMBL3235338)
Show SMILES CN1CCc2c(C1)n(c1CC(C)(C)CC(=O)c21)-c1ccc(C(N)=O)c(NC2CCSCC2)c1
Show InChI InChI=1S/C26H34N4O2S/c1-26(2)13-21-24(23(31)14-26)19-6-9-29(3)15-22(19)30(21)17-4-5-18(25(27)32)20(12-17)28-16-7-10-33-11-8-16/h4-5,12,16,28H,6-11,13-15H2,1-3H3,(H2,27,32)
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28n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals , 11010 Torreyana Road, San Diego, California 92121, United States.

Curated by ChEMBL


Assay Description
Displacement of FITC-geldanamycin from recombinant HSP90alpha (unknown origin) after 2 hrs by fluorescence polarization assay


J Med Chem 57: 3382-400 (2014)


Article DOI: 10.1021/jm500042s
BindingDB Entry DOI: 10.7270/Q2057HGG
More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(Homo sapiens (Human))
BDBM50003890
PNG
(CHEMBL3235341)
Show SMILES CN1CCc2c(C1)n(c1CC(C)(C)CC(=O)c21)-c1ccc(C(N)=O)c(NCC(F)F)c1
Show InChI InChI=1S/C23H28F2N4O2/c1-23(2)9-17-21(19(30)10-23)15-6-7-28(3)12-18(15)29(17)13-4-5-14(22(26)31)16(8-13)27-11-20(24)25/h4-5,8,20,27H,6-7,9-12H2,1-3H3,(H2,26,31)
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29n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals , 11010 Torreyana Road, San Diego, California 92121, United States.

Curated by ChEMBL


Assay Description
Displacement of FITC-geldanamycin from recombinant HSP90beta (unknown origin) after 2 hrs by fluorescence polarization assay


J Med Chem 57: 3382-400 (2014)


Article DOI: 10.1021/jm500042s
BindingDB Entry DOI: 10.7270/Q2057HGG
More data for this
Ligand-Target Pair
Protein kinase C, epsilon


(Homo sapiens (Human))
BDBM50046097
PNG
(CHEMBL3310288)
Show SMILES OC(Cc1cc(cc(c1)C1(CC1)C#N)-c1ccnc2[nH]nc(c12)C(F)(F)F)C1CC1
Show InChI InChI=1/C22H19F3N4O/c23-22(24,25)19-18-16(3-6-27-20(18)29-28-19)14-7-12(9-17(30)13-1-2-13)8-15(10-14)21(11-26)4-5-21/h3,6-8,10,13,17,30H,1-2,4-5,9H2,(H,27,28,29)
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30n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of full-length recombinant PKCepsilon (unknown origin) using ERMRPRKRQGSVRRRV peptide substrate by coupled-enzyme assay


Bioorg Med Chem Lett 24: 3398-402 (2014)


Article DOI: 10.1016/j.bmcl.2014.05.082
BindingDB Entry DOI: 10.7270/Q27H1M7X
More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(Homo sapiens (Human))
BDBM50003894
PNG
(CHEMBL3235345)
Show SMILES CC(C)Nc1cc(cc2CCNC(=O)c12)-n1c2CN(C)CCc2c2c1CC(C)(C)CC2=O
Show InChI InChI=1S/C26H34N4O2/c1-15(2)28-19-11-17(10-16-6-8-27-25(32)23(16)19)30-20-12-26(3,4)13-22(31)24(20)18-7-9-29(5)14-21(18)30/h10-11,15,28H,6-9,12-14H2,1-5H3,(H,27,32)
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30n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals , 11010 Torreyana Road, San Diego, California 92121, United States.

Curated by ChEMBL


Assay Description
Displacement of FITC-geldanamycin from recombinant HSP90beta (unknown origin) after 2 hrs by fluorescence polarization assay


J Med Chem 57: 3382-400 (2014)


Article DOI: 10.1021/jm500042s
BindingDB Entry DOI: 10.7270/Q2057HGG
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldehyde oxidase


(Rattus norvegicus)
BDBM82507
PNG
((+/-)-Methadone | CAS_5967-73-7 | METHADONE | Meth...)
Show SMILES CCC(=O)C(CC(C)N(C)C)(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C21H27NO/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17H,5,16H2,1-4H3
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30n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of rat aldehyde oxidase


J Med Chem 53: 8441-60 (2010)


Article DOI: 10.1021/jm100888d
BindingDB Entry DOI: 10.7270/Q2057G6G
More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(Homo sapiens (Human))
BDBM50003881
PNG
(CHEMBL3235333)
Show SMILES CN1CCc2c(C1)n(c1CC(C)(C)CC(=O)c21)-c1cc(F)c(C(N)=O)c(N[C@H]2CCOC2)c1 |r|
Show InChI InChI=1S/C25H31FN4O3/c1-25(2)10-19-22(21(31)11-25)16-4-6-29(3)12-20(16)30(19)15-8-17(26)23(24(27)32)18(9-15)28-14-5-7-33-13-14/h8-9,14,28H,4-7,10-13H2,1-3H3,(H2,27,32)/t14-/m0/s1
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31n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals , 11010 Torreyana Road, San Diego, California 92121, United States.

Curated by ChEMBL


Assay Description
Displacement of FITC-geldanamycin from recombinant HSP90beta (unknown origin) after 2 hrs by fluorescence polarization assay


J Med Chem 57: 3382-400 (2014)


Article DOI: 10.1021/jm500042s
BindingDB Entry DOI: 10.7270/Q2057HGG
More data for this
Ligand-Target Pair
Protein kinase C, epsilon


(Homo sapiens (Human))
BDBM50046066
PNG
(CHEMBL3310284)
Show SMILES CC(=O)NCCc1cc(cc(c1)C1(CC1)C#N)-c1ccnc2[nH]nc(c12)C(F)(F)F
Show InChI InChI=1S/C21H18F3N5O/c1-12(30)26-6-2-13-8-14(10-15(9-13)20(11-25)4-5-20)16-3-7-27-19-17(16)18(28-29-19)21(22,23)24/h3,7-10H,2,4-6H2,1H3,(H,26,30)(H,27,28,29)
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32n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of full-length recombinant PKCepsilon (unknown origin) using ERMRPRKRQGSVRRRV peptide substrate by coupled-enzyme assay


Bioorg Med Chem Lett 24: 3398-402 (2014)


Article DOI: 10.1016/j.bmcl.2014.05.082
BindingDB Entry DOI: 10.7270/Q27H1M7X
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50003881
PNG
(CHEMBL3235333)
Show SMILES CN1CCc2c(C1)n(c1CC(C)(C)CC(=O)c21)-c1cc(F)c(C(N)=O)c(N[C@H]2CCOC2)c1 |r|
Show InChI InChI=1S/C25H31FN4O3/c1-25(2)10-19-22(21(31)11-25)16-4-6-29(3)12-20(16)30(19)15-8-17(26)23(24(27)32)18(9-15)28-14-5-7-33-13-14/h8-9,14,28H,4-7,10-13H2,1-3H3,(H2,27,32)/t14-/m0/s1
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32n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals , 11010 Torreyana Road, San Diego, California 92121, United States.

Curated by ChEMBL


Assay Description
Displacement of FITC-geldanamycin from recombinant HSP90alpha (unknown origin) after 2 hrs by fluorescence polarization assay


J Med Chem 57: 3382-400 (2014)


Article DOI: 10.1021/jm500042s
BindingDB Entry DOI: 10.7270/Q2057HGG
More data for this
Ligand-Target Pair
Protein kinase C, epsilon


(Homo sapiens (Human))
BDBM50046095
PNG
(CHEMBL3310286)
Show SMILES C[C@@H](O)Cc1cc(cc(c1)C1(CC1)C#N)-c1ccnc2[nH]nc(c12)C(F)(F)F |r|
Show InChI InChI=1/C20H17F3N4O/c1-11(28)6-12-7-13(9-14(8-12)19(10-24)3-4-19)15-2-5-25-18-16(15)17(26-27-18)20(21,22)23/h2,5,7-9,11,28H,3-4,6H2,1H3,(H,25,26,27)/t11-/s2
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34n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of full-length recombinant PKCepsilon (unknown origin) using ERMRPRKRQGSVRRRV peptide substrate by coupled-enzyme assay


Bioorg Med Chem Lett 24: 3398-402 (2014)


Article DOI: 10.1016/j.bmcl.2014.05.082
BindingDB Entry DOI: 10.7270/Q27H1M7X
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50003871
PNG
(CHEMBL3235356)
Show SMILES Cc1cn(c2CC(C)(C)CC(=O)c12)-c1cc2CCNC(=O)c2c(c1)C1CCC1
Show InChI InChI=1S/C24H28N2O2/c1-14-13-26(19-11-24(2,3)12-20(27)21(14)19)17-9-16-7-8-25-23(28)22(16)18(10-17)15-5-4-6-15/h9-10,13,15H,4-8,11-12H2,1-3H3,(H,25,28)
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34n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals , 11010 Torreyana Road, San Diego, California 92121, United States.

Curated by ChEMBL


Assay Description
Displacement of FITC-geldanamycin from recombinant HSP90alpha (unknown origin) after 2 hrs by fluorescence polarization assay


J Med Chem 57: 3382-400 (2014)


Article DOI: 10.1021/jm500042s
BindingDB Entry DOI: 10.7270/Q2057HGG
More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(Homo sapiens (Human))
BDBM50003883
PNG
(CHEMBL3235334)
Show SMILES CN1CCc2c(C1)n(c1CC(C)(C)CC(=O)c21)-c1ccc(C(N)=O)c(N[C@H]2CCOC2)c1 |r|
Show InChI InChI=1S/C25H32N4O3/c1-25(2)11-20-23(22(30)12-25)18-6-8-28(3)13-21(18)29(20)16-4-5-17(24(26)31)19(10-16)27-15-7-9-32-14-15/h4-5,10,15,27H,6-9,11-14H2,1-3H3,(H2,26,31)/t15-/m0/s1
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35n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals , 11010 Torreyana Road, San Diego, California 92121, United States.

Curated by ChEMBL


Assay Description
Displacement of FITC-geldanamycin from recombinant HSP90beta (unknown origin) after 2 hrs by fluorescence polarization assay


J Med Chem 57: 3382-400 (2014)


Article DOI: 10.1021/jm500042s
BindingDB Entry DOI: 10.7270/Q2057HGG
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50003901
PNG
(CHEMBL3235351)
Show SMILES CC1(C)Cc2c(c3CCCCc3n2-c2ccc(C(N)=O)c(N[C@H]3CCOC3)c2)C(=O)C1 |r|
Show InChI InChI=1S/C25H31N3O3/c1-25(2)12-21-23(22(29)13-25)18-5-3-4-6-20(18)28(21)16-7-8-17(24(26)30)19(11-16)27-15-9-10-31-14-15/h7-8,11,15,27H,3-6,9-10,12-14H2,1-2H3,(H2,26,30)/t15-/m0/s1
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36n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals , 11010 Torreyana Road, San Diego, California 92121, United States.

Curated by ChEMBL


Assay Description
Displacement of FITC-geldanamycin from recombinant HSP90alpha (unknown origin) after 2 hrs by fluorescence polarization assay


J Med Chem 57: 3382-400 (2014)


Article DOI: 10.1021/jm500042s
BindingDB Entry DOI: 10.7270/Q2057HGG
More data for this
Ligand-Target Pair
Protein kinase C, epsilon


(Homo sapiens (Human))
BDBM50046058
PNG
(CHEMBL3310294)
Show SMILES OC[C@@H](O)Cc1cc(cc(c1)C1(CC1)C#N)-c1ccnc2[nH]nc(c12)C(F)(F)F |r|
Show InChI InChI=1/C20H17F3N4O2/c21-20(22,23)17-16-15(1-4-25-18(16)27-26-17)12-5-11(7-14(29)9-28)6-13(8-12)19(10-24)2-3-19/h1,4-6,8,14,28-29H,2-3,7,9H2,(H,25,26,27)/t14-/s2
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37n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of full-length recombinant PKCepsilon (unknown origin) using ERMRPRKRQGSVRRRV peptide substrate by coupled-enzyme assay


Bioorg Med Chem Lett 24: 3398-402 (2014)


Article DOI: 10.1016/j.bmcl.2014.05.082
BindingDB Entry DOI: 10.7270/Q27H1M7X
More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(Homo sapiens (Human))
BDBM50003900
PNG
(CHEMBL3235350)
Show SMILES CC(C)Cc1cc(cc2CCNC(=O)c12)-n1c2CN(C)CCc2c2c1CC(C)(C)CC2=O
Show InChI InChI=1S/C27H35N3O2/c1-16(2)10-18-12-19(11-17-6-8-28-26(32)24(17)18)30-21-13-27(3,4)14-23(31)25(21)20-7-9-29(5)15-22(20)30/h11-12,16H,6-10,13-15H2,1-5H3,(H,28,32)
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37n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals , 11010 Torreyana Road, San Diego, California 92121, United States.

Curated by ChEMBL


Assay Description
Displacement of FITC-geldanamycin from recombinant HSP90beta (unknown origin) after 2 hrs by fluorescence polarization assay


J Med Chem 57: 3382-400 (2014)


Article DOI: 10.1021/jm500042s
BindingDB Entry DOI: 10.7270/Q2057HGG
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50003894
PNG
(CHEMBL3235345)
Show SMILES CC(C)Nc1cc(cc2CCNC(=O)c12)-n1c2CN(C)CCc2c2c1CC(C)(C)CC2=O
Show InChI InChI=1S/C26H34N4O2/c1-15(2)28-19-11-17(10-16-6-8-27-25(32)23(16)19)30-20-12-26(3,4)13-22(31)24(20)18-7-9-29(5)14-21(18)30/h10-11,15,28H,6-9,12-14H2,1-5H3,(H,27,32)
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37n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals , 11010 Torreyana Road, San Diego, California 92121, United States.

Curated by ChEMBL


Assay Description
Displacement of FITC-geldanamycin from recombinant HSP90alpha (unknown origin) after 2 hrs by fluorescence polarization assay


J Med Chem 57: 3382-400 (2014)


Article DOI: 10.1021/jm500042s
BindingDB Entry DOI: 10.7270/Q2057HGG
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HSP90 and hnRNPA2/B1


(Homo sapiens (Human))
BDBM50003871
PNG
(CHEMBL3235356)
Show SMILES Cc1cn(c2CC(C)(C)CC(=O)c12)-c1cc2CCNC(=O)c2c(c1)C1CCC1
Show InChI InChI=1S/C24H28N2O2/c1-14-13-26(19-11-24(2,3)12-20(27)21(14)19)17-9-16-7-8-25-23(28)22(16)18(10-17)15-5-4-6-15/h9-10,13,15H,4-8,11-12H2,1-3H3,(H,25,28)
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39n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals , 11010 Torreyana Road, San Diego, California 92121, United States.

Curated by ChEMBL


Assay Description
Displacement of FITC-geldanamycin from recombinant HSP90beta (unknown origin) after 2 hrs by fluorescence polarization assay


J Med Chem 57: 3382-400 (2014)


Article DOI: 10.1021/jm500042s
BindingDB Entry DOI: 10.7270/Q2057HGG
More data for this
Ligand-Target Pair
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