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Compile Data Set for Download or QSAR

Found 514 hits with Last Name = 'rye' and Initial = 'c'   
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
Pirin


(Homo sapiens (Human))
BDBM50234078
PNG
(CHEMBL4087666 | US9701664, Example 63)
Show SMILES Cc1ccc(NC(=O)c2ccc3OCCOc3c2)cc1NC(=O)c1ccc2nc(OCCN3CCCC3)ccc2c1
Show InChI InChI=1S/C32H32N4O5/c1-21-4-8-25(33-31(37)24-6-10-28-29(19-24)40-17-16-39-28)20-27(21)35-32(38)23-5-9-26-22(18-23)7-11-30(34-26)41-15-14-36-12-2-3-13-36/h4-11,18-20H,2-3,12-17H2,1H3,(H,33,37)(H,35,38)
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28n/an/an/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of bisamide probe binding to pirin in human SKOV3 cells by SILAC-based quantitative mass spectrometry pull down assay


J Med Chem 60: 180-201 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01055
BindingDB Entry DOI: 10.7270/Q2KW5J9D
More data for this
Ligand-Target Pair
Pirin


(Homo sapiens (Human))
BDBM50234079
PNG
(CHEMBL4096048 | US9701664, Example 80)
Show SMILES Cc1ccc(NC(=O)c2ccc3OCCOc3c2)cc1NC(=O)c1ccc2NCCCc2c1
Show InChI InChI=1S/C26H25N3O4/c1-16-4-7-20(28-25(30)19-6-9-23-24(14-19)33-12-11-32-23)15-22(16)29-26(31)18-5-8-21-17(13-18)3-2-10-27-21/h4-9,13-15,27H,2-3,10-12H2,1H3,(H,28,30)(H,29,31)
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190n/an/an/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of bisamide probe binding to pirin in human SKOV3 cells by SILAC-based quantitative mass spectrometry pull down assay


J Med Chem 60: 180-201 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01055
BindingDB Entry DOI: 10.7270/Q2KW5J9D
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK1


(Homo sapiens (Human))
BDBM25121
PNG
(4-{[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-5,6,...)
Show SMILES CC[C@H]1N(C2CCCC2)c2nc(Nc3ccc(cc3OC)C(=O)NC3CCN(C)CC3)ncc2N(C)C1=O |r|
Show InChI InChI=1S/C28H39N7O3/c1-5-22-27(37)34(3)23-17-29-28(32-25(23)35(22)20-8-6-7-9-20)31-21-11-10-18(16-24(21)38-4)26(36)30-19-12-14-33(2)15-13-19/h10-11,16-17,19-20,22H,5-9,12-15H2,1-4H3,(H,30,36)(H,29,31,32)/t22-/m1/s1
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n/an/a 0.830n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of PLK1 (unknown origin)


ACS Med Chem Lett 9: 1199-1204 (2018)


Article DOI: 10.1021/acsmedchemlett.8b00364
BindingDB Entry DOI: 10.7270/Q2GQ7214
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Heat shock factor protein 1


(Homo sapiens (Human))
BDBM610355
PNG
(N-(5-amino-2-((dimethylamino)methyl)phenyl)-2-meth...)
Show SMILES CN(C)Cc1ccc(N)cc1NC(=O)c1ccc2nc(C)ccc2c1
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TBA



Citation and Details

BindingDB Entry DOI: 10.7270/Q2WW7NSG
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM50020938
PNG
(CHEMBL3287301)
Show SMILES OC(=O)c1nc(sc1CCCOc1ccccc1)N1CCc2cccc(C(=O)Nc3nc4ccccc4s3)c2C1
Show InChI InChI=1S/C30H26N4O4S2/c35-27(33-29-31-23-12-4-5-13-24(23)39-29)21-11-6-8-19-15-16-34(18-22(19)21)30-32-26(28(36)37)25(40-30)14-7-17-38-20-9-2-1-3-10-20/h1-6,8-13H,7,14-18H2,(H,36,37)(H,31,33,35)
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n/an/a 1n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Displacement of 26-mer BIMBH3 peptide from GST-tagged Bcl-Xl (unknown origin) by AlphaScreen assay


ACS Med Chem Lett 5: 662-7 (2014)


Article DOI: 10.1021/ml500030p
BindingDB Entry DOI: 10.7270/Q2KP83QG
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM50029085
PNG
(CHEBI:83405 | CHEMBL525191 | GDC-0879)
Show SMILES OCCn1cc(c(n1)-c1ccncc1)-c1ccc2\C(CCc2c1)=N\O
Show InChI InChI=1S/C19H18N4O2/c24-10-9-23-12-17(19(21-23)13-5-7-20-8-6-13)15-1-3-16-14(11-15)2-4-18(16)22-25/h1,3,5-8,11-12,24-25H,2,4,9-10H2/b22-18+
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n/an/a<1n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of recombinant human GST-tagged BRAF V600E mutant expressed in baculovirus expression system


ACS Med Chem Lett 9: 1199-1204 (2018)


Article DOI: 10.1021/acsmedchemlett.8b00364
BindingDB Entry DOI: 10.7270/Q2GQ7214
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM50430022
PNG
(CHEMBL2144069)
Show SMILES Cc1ccc(NC(=O)c2cccc(c2)C(C)(C)C#N)cc1Nc1ccc2ncn(C)c(=O)c2c1
Show InChI InChI=1S/C27H25N5O2/c1-17-8-9-21(31-25(33)18-6-5-7-19(12-18)27(2,3)15-28)14-24(17)30-20-10-11-23-22(13-20)26(34)32(4)16-29-23/h5-14,16,30H,1-4H3,(H,31,33)
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n/an/a<1n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of recombinant human GST-tagged BRAF V600E mutant expressed in baculovirus expression system


ACS Med Chem Lett 9: 1199-1204 (2018)


Article DOI: 10.1021/acsmedchemlett.8b00364
BindingDB Entry DOI: 10.7270/Q2GQ7214
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM50428286
PNG
(DABRAFENIB | GSK2118436A)
Show SMILES CC(C)(C)c1nc(c(s1)-c1ccnc(N)n1)-c1cccc(NS(=O)(=O)c2c(F)cccc2F)c1F
Show InChI InChI=1S/C23H20F3N5O2S2/c1-23(2,3)21-30-18(19(34-21)16-10-11-28-22(27)29-16)12-6-4-9-15(17(12)26)31-35(32,33)20-13(24)7-5-8-14(20)25/h4-11,31H,1-3H3,(H2,27,28,29)
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n/an/a<1n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of recombinant human GST-tagged BRAF V600E mutant expressed in baculovirus expression system


ACS Med Chem Lett 9: 1199-1204 (2018)


Article DOI: 10.1021/acsmedchemlett.8b00364
BindingDB Entry DOI: 10.7270/Q2GQ7214
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Heat shock factor protein 1


(Homo sapiens (Human))
BDBM610135
PNG
((R)-N-(5-(2,3-dihydrobenzo[b][1,4]dioxine-6-carbox...)
Show SMILES CN1CC[C@H](C1)Oc1ccc2cc(ccc2n1)C(=O)Nc1cc(NC(=O)c2ccc3OCCOc3c2)ccc1C
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TBA



Citation and Details

BindingDB Entry DOI: 10.7270/Q2WW7NSG
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM99471
PNG
(US8497274, 32)
Show SMILES Fc1ccc(Oc2ccc3nc(NC(=O)C4CC4)sc3c2C#N)cc1NC(=O)Cc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C27H18F4N4O3S/c28-19-7-6-17(12-21(19)33-23(36)11-14-2-1-3-16(10-14)27(29,30)31)38-22-9-8-20-24(18(22)13-32)39-26(34-20)35-25(37)15-4-5-15/h1-3,6-10,12,15H,4-5,11H2,(H,33,36)(H,34,35,37)
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n/an/a 2n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of recombinant human GST-tagged BRAF V600E mutant expressed in baculovirus expression system


ACS Med Chem Lett 9: 1199-1204 (2018)


Article DOI: 10.1021/acsmedchemlett.8b00364
BindingDB Entry DOI: 10.7270/Q2GQ7214
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Heat shock factor protein 1


(Homo sapiens (Human))
BDBM50234074
PNG
(CHEMBL4070633 | US9701664, Example 39)
Show SMILES Cc1ccc2cc(ccc2n1)C(=O)Nc1cc(NC(=O)c2ccc3OCCOc3c2)ccc1C
Show InChI InChI=1S/C27H23N3O4/c1-16-3-8-21(29-26(31)20-7-10-24-25(14-20)34-12-11-33-24)15-23(16)30-27(32)19-6-9-22-18(13-19)5-4-17(2)28-22/h3-10,13-15H,11-12H2,1-2H3,(H,29,31)(H,30,32)
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n/an/a 2.80n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of 17-AAG-induced HSF1 pathway in human U20S cells assessed as reduction in HSP72 induction preincubated for 1 hr followed by 17-AAG addit...


J Med Chem 60: 180-201 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01055
BindingDB Entry DOI: 10.7270/Q2KW5J9D
More data for this
Ligand-Target Pair
Heat shock factor protein 1


(Homo sapiens (Human))
BDBM50234074
PNG
(CHEMBL4070633 | US9701664, Example 39)
Show SMILES Cc1ccc2cc(ccc2n1)C(=O)Nc1cc(NC(=O)c2ccc3OCCOc3c2)ccc1C
Show InChI InChI=1S/C27H23N3O4/c1-16-3-8-21(29-26(31)20-7-10-24-25(14-20)34-12-11-33-24)15-23(16)30-27(32)19-6-9-22-18(13-19)5-4-17(2)28-22/h3-10,13-15H,11-12H2,1-2H3,(H,29,31)(H,30,32)
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n/an/a 2.80n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of 17-AAG-induced HSF1 pathway in human U20S cells assessed as reduction in HSP72 induction preincubated for 1 hr followed by 17-AAG addit...


J Med Chem 60: 180-201 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01055
BindingDB Entry DOI: 10.7270/Q2KW5J9D
More data for this
Ligand-Target Pair
Heat shock factor protein 1


(Homo sapiens (Human))
BDBM610136
PNG
(N-(5-(2,3-dihydrobenzo[b][1,4]dioxine-6-carboxamid...)
Show SMILES CN1CCC(CC1)Oc1ccc2cc(ccc2n1)C(=O)Nc1cc(NC(=O)c2ccc3OCCOc3c2)ccc1C
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TBA



Citation and Details

BindingDB Entry DOI: 10.7270/Q2WW7NSG
More data for this
Ligand-Target Pair
Heat shock factor protein 1


(Homo sapiens (Human))
BDBM610145
PNG
(N-(5-(2,3-dihydrobenzo[b][1,4]dioxine-6-carboxamid...)
Show SMILES Cc1ccc(NC(=O)c2ccc3OCCOc3c2)cc1NC(=O)c1ccc2nc(OCCCN3CCCC3)ccc2c1
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TBA



Citation and Details

BindingDB Entry DOI: 10.7270/Q2WW7NSG
More data for this
Ligand-Target Pair
Heat shock factor protein 1


(Homo sapiens (Human))
BDBM610253
PNG
(N-(5-(2,3-dihydrobenzo[b][1,4]dioxine-6-carboxamid...)
Show SMILES Cc1ccc(NC(=O)c2ccc3OCCOc3c2)cc1NC(=O)c1cc(F)c2ncccc2c1
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TBA



Citation and Details

BindingDB Entry DOI: 10.7270/Q2WW7NSG
More data for this
Ligand-Target Pair
Heat shock factor protein 1


(Homo sapiens (Human))
BDBM610137
PNG
(N-(5-(2,3-dihydrobenzo[b][1,4]dioxine-6-carboxamid...)
Show SMILES CN(C)CCCOc1ccc2cc(ccc2n1)C(=O)Nc1cc(NC(=O)c2ccc3OCCOc3c2)ccc1C
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TBA



Citation and Details

BindingDB Entry DOI: 10.7270/Q2WW7NSG
More data for this
Ligand-Target Pair
Heat shock factor protein 1


(Homo sapiens (Human))
BDBM610133
PNG
(N-(5-(2,3-dihydrobenzo[b][1,4]dioxine-6-carboxamid...)
Show SMILES Cc1ccc(NC(=O)c2ccc3OCCOc3c2)cc1NC(=O)c1cnc2ccccc2c1
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Citation and Details

BindingDB Entry DOI: 10.7270/Q2WW7NSG
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM50020936
PNG
(CHEMBL3287299)
Show SMILES OC(=O)c1nc(ccc1\C=C\Cc1ccccc1)N1CCc2cccc(C(=O)Nc3nc4ccccc4s3)c2C1
Show InChI InChI=1S/C32H26N4O3S/c37-30(35-32-33-26-14-4-5-15-27(26)40-32)24-13-7-11-22-18-19-36(20-25(22)24)28-17-16-23(29(34-28)31(38)39)12-6-10-21-8-2-1-3-9-21/h1-9,11-17H,10,18-20H2,(H,38,39)(H,33,35,37)/b12-6+
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n/an/a 4n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Displacement of 26-mer BIMBH3 peptide from GST-tagged Bcl-Xl (unknown origin) by AlphaScreen assay


ACS Med Chem Lett 5: 662-7 (2014)


Article DOI: 10.1021/ml500030p
BindingDB Entry DOI: 10.7270/Q2KP83QG
More data for this
Ligand-Target Pair
Heat shock factor protein 1


(Homo sapiens (Human))
BDBM610132
PNG
(N-(5-(2,3-dihydrobenzo[b][1,4]dioxine-6-carboxamid...)
Show SMILES Cc1ccc(NC(=O)c2ccc3OCCOc3c2)cc1NC(=O)c1ccc2cnccc2c1
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Citation and Details

BindingDB Entry DOI: 10.7270/Q2WW7NSG
More data for this
Ligand-Target Pair
Heat shock factor protein 1


(Homo sapiens (Human))
BDBM610355
PNG
(N-(5-amino-2-((dimethylamino)methyl)phenyl)-2-meth...)
Show SMILES CN(C)Cc1ccc(N)cc1NC(=O)c1ccc2nc(C)ccc2c1
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TBA



Citation and Details

BindingDB Entry DOI: 10.7270/Q2WW7NSG
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM50428286
PNG
(DABRAFENIB | GSK2118436A)
Show SMILES CC(C)(C)c1nc(c(s1)-c1ccnc(N)n1)-c1cccc(NS(=O)(=O)c2c(F)cccc2F)c1F
Show InChI InChI=1S/C23H20F3N5O2S2/c1-23(2,3)21-30-18(19(34-21)16-10-11-28-22(27)29-16)12-6-4-9-15(17(12)26)31-35(32,33)20-13(24)7-5-8-14(20)25/h4-11,31H,1-3H3,(H2,27,28,29)
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The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of recombinant human full length GST-tagged BRAF expressed in baculovirus expression system


ACS Med Chem Lett 9: 1199-1204 (2018)


Article DOI: 10.1021/acsmedchemlett.8b00364
BindingDB Entry DOI: 10.7270/Q2GQ7214
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Heat shock factor protein 1


(Homo sapiens (Human))
BDBM50234073
PNG
(CHEMBL4063330 | US9701664, Example 1)
Show SMILES Cc1ccc(NC(=O)c2ccc3OCCOc3c2)cc1NC(=O)c1ccc2ncccc2c1
Show InChI InChI=1S/C26H21N3O4/c1-16-4-7-20(28-25(30)19-6-9-23-24(14-19)33-12-11-32-23)15-22(16)29-26(31)18-5-8-21-17(13-18)3-2-10-27-21/h2-10,13-15H,11-12H2,1H3,(H,28,30)(H,29,31)
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Citation and Details

BindingDB Entry DOI: 10.7270/Q2WW7NSG
More data for this
Ligand-Target Pair
Heat shock factor protein 1


(Homo sapiens (Human))
BDBM50234082
PNG
(CHEMBL4088624 | US9701664, Example 52)
Show SMILES Cc1ccc(NC(=O)c2ccc3OCCOc3c2)cc1NC(=O)c1ccc2nc(OCCCN3CCCCC3)ccc2c1
Show InChI InChI=1S/C34H36N4O5/c1-23-6-10-27(35-33(39)26-8-12-30-31(21-26)42-19-18-41-30)22-29(23)37-34(40)25-7-11-28-24(20-25)9-13-32(36-28)43-17-5-16-38-14-3-2-4-15-38/h6-13,20-22H,2-5,14-19H2,1H3,(H,35,39)(H,37,40)
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Citation and Details

BindingDB Entry DOI: 10.7270/Q2WW7NSG
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM50020939
PNG
(CHEMBL3287302)
Show SMILES OC(=O)c1nc(sc1CCCCOc1ccccc1)N1CCc2cccc(C(=O)Nc3nc4ccccc4s3)c2C1
Show InChI InChI=1S/C31H28N4O4S2/c36-28(34-30-32-24-13-4-5-14-25(24)40-30)22-12-8-9-20-16-17-35(19-23(20)22)31-33-27(29(37)38)26(41-31)15-6-7-18-39-21-10-2-1-3-11-21/h1-5,8-14H,6-7,15-19H2,(H,37,38)(H,32,34,36)
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n/an/a 7n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Displacement of 26-mer BIMBH3 peptide from GST-tagged Bcl-Xl (unknown origin) by AlphaScreen assay


ACS Med Chem Lett 5: 662-7 (2014)


Article DOI: 10.1021/ml500030p
BindingDB Entry DOI: 10.7270/Q2KP83QG
More data for this
Ligand-Target Pair
Heat shock factor protein 1


(Homo sapiens (Human))
BDBM50234090
PNG
(CHEMBL4069552 | US9701664, Example 2)
Show SMILES Cc1ccc(NC(=O)c2ccc3OCCOc3c2)cc1NC(=O)c1ccc2ccncc2c1
Show InChI InChI=1S/C26H21N3O4/c1-16-2-6-21(28-25(30)19-5-7-23-24(13-19)33-11-10-32-23)14-22(16)29-26(31)18-4-3-17-8-9-27-15-20(17)12-18/h2-9,12-15H,10-11H2,1H3,(H,28,30)(H,29,31)
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Citation and Details

BindingDB Entry DOI: 10.7270/Q2WW7NSG
More data for this
Ligand-Target Pair
Heat shock factor protein 1


(Homo sapiens (Human))
BDBM610022
PNG
(N-(5-(2,3-dihydrobenzo[b][1,4]dioxine-6-carboxamid...)
Show SMILES COCCOc1ccc2cc(ccc2n1)C(=O)Nc1cc(NC(=O)c2ccc3OCCOc3c2)ccc1C
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Citation and Details

BindingDB Entry DOI: 10.7270/Q2WW7NSG
More data for this
Ligand-Target Pair
Heat shock factor protein 1


(Homo sapiens (Human))
BDBM610140
PNG
((S)-N-(5-(2,3-dihydrobenzo[b][1,4]dioxine-6-carbox...)
Show SMILES CN1CCC[C@H]1COc1ccc2cc(ccc2n1)C(=O)Nc1cc(NC(=O)c2ccc3OCCOc3c2)ccc1C
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Citation and Details

BindingDB Entry DOI: 10.7270/Q2WW7NSG
More data for this
Ligand-Target Pair
Heat shock factor protein 1


(Homo sapiens (Human))
BDBM610140
PNG
((S)-N-(5-(2,3-dihydrobenzo[b][1,4]dioxine-6-carbox...)
Show SMILES CN1CCC[C@H]1COc1ccc2cc(ccc2n1)C(=O)Nc1cc(NC(=O)c2ccc3OCCOc3c2)ccc1C
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Citation and Details

BindingDB Entry DOI: 10.7270/Q2WW7NSG
More data for this
Ligand-Target Pair
Heat shock factor protein 1


(Homo sapiens (Human))
BDBM610143
PNG
(N-(5-(2,3-dihydrobenzo[b][1,4]dioxine-6-carboxamid...)
Show SMILES Cc1ccc(NC(=O)c2ccc3OCCOc3c2)cc1NC(=O)c1ccc2nc(OCCN3CCCCC3)ccc2c1
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Citation and Details

BindingDB Entry DOI: 10.7270/Q2WW7NSG
More data for this
Ligand-Target Pair
Heat shock factor protein 1


(Homo sapiens (Human))
BDBM50234078
PNG
(CHEMBL4087666 | US9701664, Example 63)
Show SMILES Cc1ccc(NC(=O)c2ccc3OCCOc3c2)cc1NC(=O)c1ccc2nc(OCCN3CCCC3)ccc2c1
Show InChI InChI=1S/C32H32N4O5/c1-21-4-8-25(33-31(37)24-6-10-28-29(19-24)40-17-16-39-28)20-27(21)35-32(38)23-5-9-26-22(18-23)7-11-30(34-26)41-15-14-36-12-2-3-13-36/h4-11,18-20H,2-3,12-17H2,1H3,(H,33,37)(H,35,38)
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Citation and Details

BindingDB Entry DOI: 10.7270/Q2WW7NSG
More data for this
Ligand-Target Pair
Heat shock factor protein 1


(Homo sapiens (Human))
BDBM610162
PNG
((S)-N-(5-(2,3-dihydrobenzo[b][1,4]dioxine-6-carbox...)
Show SMILES Cc1ccc(NC(=O)c2ccc3OCCOc3c2)cc1NC(=O)c1ccc2nc(OCCN3CC[C@H](F)C3)ccc2c1
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Citation and Details

BindingDB Entry DOI: 10.7270/Q2WW7NSG
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM99471
PNG
(US8497274, 32)
Show SMILES Fc1ccc(Oc2ccc3nc(NC(=O)C4CC4)sc3c2C#N)cc1NC(=O)Cc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C27H18F4N4O3S/c28-19-7-6-17(12-21(19)33-23(36)11-14-2-1-3-16(10-14)27(29,30)31)38-22-9-8-20-24(18(22)13-32)39-26(34-20)35-25(37)15-4-5-15/h1-3,6-10,12,15H,4-5,11H2,(H,33,36)(H,34,35,37)
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n/an/a 8n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of recombinant human full length GST-tagged BRAF expressed in baculovirus expression system


ACS Med Chem Lett 9: 1199-1204 (2018)


Article DOI: 10.1021/acsmedchemlett.8b00364
BindingDB Entry DOI: 10.7270/Q2GQ7214
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Heat shock factor protein 1


(Homo sapiens (Human))
BDBM610135
PNG
((R)-N-(5-(2,3-dihydrobenzo[b][1,4]dioxine-6-carbox...)
Show SMILES CN1CC[C@H](C1)Oc1ccc2cc(ccc2n1)C(=O)Nc1cc(NC(=O)c2ccc3OCCOc3c2)ccc1C
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Citation and Details

BindingDB Entry DOI: 10.7270/Q2WW7NSG
More data for this
Ligand-Target Pair
Heat shock factor protein 1


(Homo sapiens (Human))
BDBM50234074
PNG
(CHEMBL4070633 | US9701664, Example 39)
Show SMILES Cc1ccc2cc(ccc2n1)C(=O)Nc1cc(NC(=O)c2ccc3OCCOc3c2)ccc1C
Show InChI InChI=1S/C27H23N3O4/c1-16-3-8-21(29-26(31)20-7-10-24-25(14-20)34-12-11-33-24)15-23(16)30-27(32)19-6-9-22-18(13-19)5-4-17(2)28-22/h3-10,13-15H,11-12H2,1-2H3,(H,29,31)(H,30,32)
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Citation and Details

BindingDB Entry DOI: 10.7270/Q2WW7NSG
More data for this
Ligand-Target Pair
Heat shock factor protein 1


(Homo sapiens (Human))
BDBM610377
PNG
(N-(5-(2,3-dihydrobenzo[b][1,4]dioxine-6-carboxamid...)
Show SMILES Fc1ccc(NC(=O)c2ccc3OCCOc3c2)cc1NC(=O)c1ccc2nc(OCCCN3CCCC3)ccc2c1
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Citation and Details

BindingDB Entry DOI: 10.7270/Q2WW7NSG
More data for this
Ligand-Target Pair
Heat shock factor protein 1


(Homo sapiens (Human))
BDBM610256
PNG
(N-(2-bromo-5-(2,3-dihydrobenzo[b][1,4]dioxine-6-ca...)
Show SMILES Brc1ccc(NC(=O)c2ccc3OCCOc3c2)cc1NC(=O)c1ccc2ncccc2c1
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Citation and Details

BindingDB Entry DOI: 10.7270/Q2WW7NSG
More data for this
Ligand-Target Pair
Heat shock factor protein 1


(Homo sapiens (Human))
BDBM610136
PNG
(N-(5-(2,3-dihydrobenzo[b][1,4]dioxine-6-carboxamid...)
Show SMILES CN1CCC(CC1)Oc1ccc2cc(ccc2n1)C(=O)Nc1cc(NC(=O)c2ccc3OCCOc3c2)ccc1C
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Citation and Details

BindingDB Entry DOI: 10.7270/Q2WW7NSG
More data for this
Ligand-Target Pair
Heat shock factor protein 1


(Homo sapiens (Human))
BDBM610137
PNG
(N-(5-(2,3-dihydrobenzo[b][1,4]dioxine-6-carboxamid...)
Show SMILES CN(C)CCCOc1ccc2cc(ccc2n1)C(=O)Nc1cc(NC(=O)c2ccc3OCCOc3c2)ccc1C
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Citation and Details

BindingDB Entry DOI: 10.7270/Q2WW7NSG
More data for this
Ligand-Target Pair
Heat shock factor protein 1


(Homo sapiens (Human))
BDBM610023
PNG
(N-(4-methyl-3-(2-oxo-2H-chromene-6-carboxamido)phe...)
Show SMILES Cc1ccc(NC(=O)c2ccc3OCCOc3c2)cc1NC(=O)c1ccc2oc(=O)ccc2c1
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Citation and Details

BindingDB Entry DOI: 10.7270/Q2WW7NSG
More data for this
Ligand-Target Pair
Heat shock factor protein 1


(Homo sapiens (Human))
BDBM610181
PNG
(N-(5-(2,3-dihydrobenzo[b][1,4]dioxine-6-carboxamid...)
Show SMILES CNCCCOc1ccc2cc(ccc2n1)C(=O)Nc1cc(NC(=O)c2ccc3OCCOc3c2)ccc1C
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Citation and Details

BindingDB Entry DOI: 10.7270/Q2WW7NSG
More data for this
Ligand-Target Pair
Heat shock factor protein 1


(Homo sapiens (Human))
BDBM610143
PNG
(N-(5-(2,3-dihydrobenzo[b][1,4]dioxine-6-carboxamid...)
Show SMILES Cc1ccc(NC(=O)c2ccc3OCCOc3c2)cc1NC(=O)c1ccc2nc(OCCN3CCCCC3)ccc2c1
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Citation and Details

BindingDB Entry DOI: 10.7270/Q2WW7NSG
More data for this
Ligand-Target Pair
Heat shock factor protein 1


(Homo sapiens (Human))
BDBM610128
PNG
(N-(5-(2,3-dihydrobenzo[b][1,4]dioxine-6-carboxamid...)
Show SMILES Cc1ccc(NC(=O)c2ccc3OCCOc3c2)cc1NC(=O)c1cnc2cnccc2c1
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Citation and Details

BindingDB Entry DOI: 10.7270/Q2WW7NSG
More data for this
Ligand-Target Pair
Heat shock factor protein 1


(Homo sapiens (Human))
BDBM610133
PNG
(N-(5-(2,3-dihydrobenzo[b][1,4]dioxine-6-carboxamid...)
Show SMILES Cc1ccc(NC(=O)c2ccc3OCCOc3c2)cc1NC(=O)c1cnc2ccccc2c1
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Citation and Details

BindingDB Entry DOI: 10.7270/Q2WW7NSG
More data for this
Ligand-Target Pair
Heat shock factor protein 1


(Homo sapiens (Human))
BDBM610132
PNG
(N-(5-(2,3-dihydrobenzo[b][1,4]dioxine-6-carboxamid...)
Show SMILES Cc1ccc(NC(=O)c2ccc3OCCOc3c2)cc1NC(=O)c1ccc2cnccc2c1
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Citation and Details

BindingDB Entry DOI: 10.7270/Q2WW7NSG
More data for this
Ligand-Target Pair
Heat shock factor protein 1


(Homo sapiens (Human))
BDBM50234073
PNG
(CHEMBL4063330 | US9701664, Example 1)
Show SMILES Cc1ccc(NC(=O)c2ccc3OCCOc3c2)cc1NC(=O)c1ccc2ncccc2c1
Show InChI InChI=1S/C26H21N3O4/c1-16-4-7-20(28-25(30)19-6-9-23-24(14-19)33-12-11-32-23)15-22(16)29-26(31)18-5-8-21-17(13-18)3-2-10-27-21/h2-10,13-15H,11-12H2,1H3,(H,28,30)(H,29,31)
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n/an/a 12n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of 17-AAG-induced HSF1 pathway in human SKOV3 cells assessed as reduction in HSP72 induction preincubated for 1 hr followed by 17-AAG addi...


J Med Chem 60: 180-201 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01055
BindingDB Entry DOI: 10.7270/Q2KW5J9D
More data for this
Ligand-Target Pair
Heat shock factor protein 1


(Homo sapiens (Human))
BDBM50234073
PNG
(CHEMBL4063330 | US9701664, Example 1)
Show SMILES Cc1ccc(NC(=O)c2ccc3OCCOc3c2)cc1NC(=O)c1ccc2ncccc2c1
Show InChI InChI=1S/C26H21N3O4/c1-16-4-7-20(28-25(30)19-6-9-23-24(14-19)33-12-11-32-23)15-22(16)29-26(31)18-5-8-21-17(13-18)3-2-10-27-21/h2-10,13-15H,11-12H2,1H3,(H,28,30)(H,29,31)
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The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of 17-AAG-induced HSF1 pathway in human SKOV3 cells assessed as reduction in HSP72 induction preincubated for 1 hr followed by 17-AAG addi...


J Med Chem 60: 180-201 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01055
BindingDB Entry DOI: 10.7270/Q2KW5J9D
More data for this
Ligand-Target Pair
Heat shock factor protein 1


(Homo sapiens (Human))
BDBM610167
PNG
(N-(5-(2,3-dihydrobenzo[b][1,4]dioxine-6-carboxamid...)
Show SMILES CC(COc1ccc2cc(ccc2n1)C(=O)Nc1cc(NC(=O)c2ccc3OCCOc3c2)ccc1C)N1CCCC1
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Citation and Details

BindingDB Entry DOI: 10.7270/Q2WW7NSG
More data for this
Ligand-Target Pair
Heat shock factor protein 1


(Homo sapiens (Human))
BDBM50234082
PNG
(CHEMBL4088624 | US9701664, Example 52)
Show SMILES Cc1ccc(NC(=O)c2ccc3OCCOc3c2)cc1NC(=O)c1ccc2nc(OCCCN3CCCCC3)ccc2c1
Show InChI InChI=1S/C34H36N4O5/c1-23-6-10-27(35-33(39)26-8-12-30-31(21-26)42-19-18-41-30)22-29(23)37-34(40)25-7-11-28-24(20-25)9-13-32(36-28)43-17-5-16-38-14-3-2-4-15-38/h6-13,20-22H,2-5,14-19H2,1H3,(H,35,39)(H,37,40)
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Citation and Details

BindingDB Entry DOI: 10.7270/Q2WW7NSG
More data for this
Ligand-Target Pair
Heat shock factor protein 1


(Homo sapiens (Human))
BDBM610149
PNG
(2-(2-(azetidin-1-yl)ethoxy)-N-(5-(2,3-dihydrobenzo...)
Show SMILES Cc1ccc(NC(=O)c2ccc3OCCOc3c2)cc1NC(=O)c1ccc2nc(OCCN3CCC3)ccc2c1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
n/an/a 13n/an/an/an/an/an/a


TBA



Citation and Details

BindingDB Entry DOI: 10.7270/Q2WW7NSG
More data for this
Ligand-Target Pair
Heat shock factor protein 1


(Homo sapiens (Human))
BDBM610145
PNG
(N-(5-(2,3-dihydrobenzo[b][1,4]dioxine-6-carboxamid...)
Show SMILES Cc1ccc(NC(=O)c2ccc3OCCOc3c2)cc1NC(=O)c1ccc2nc(OCCCN3CCCC3)ccc2c1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
n/an/a 13n/an/an/an/an/an/a


TBA



Citation and Details

BindingDB Entry DOI: 10.7270/Q2WW7NSG
More data for this
Ligand-Target Pair
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