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Compile Data Set for Download or QSAR

Found 396 hits with Last Name = 'hawtin' and Initial = 's'   
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
Toll-like receptor 8


(Homo sapiens (Human))
BDBM50586261
PNG
(CHEMBL5078689)
Show SMILES Cc1cc(cc(C)n1)-c1cc2[nH]nc(N[C@H]3CCNC[C@@H]3F)c2cc1C1CC1 |r|
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n/an/a 0.0500n/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity at human TLR8 expressed in human PBMC cells assessed as inhibition of ssRNA stimulated TNF level preincubated for 30 mins followe...


Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00696
BindingDB Entry DOI: 10.7270/Q2W66QPP
More data for this
Ligand-Target Pair
Toll-like receptor 8


(Homo sapiens (Human))
BDBM50586262
PNG
(CHEMBL5091113)
Show SMILES Cc1cc(cc(C)n1)-c1cc2[nH]nc(N[C@@H]3CCNC[C@H]3F)c2cc1C1CC1 |r|
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n/an/a 0.0800n/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity at human TLR8 expressed in human PBMC cells assessed as inhibition of ssRNA stimulated TNF level preincubated for 30 mins followe...


Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00696
BindingDB Entry DOI: 10.7270/Q2W66QPP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Toll-like receptor 8


(Homo sapiens (Human))
BDBM50586259
PNG
(CHEMBL5090067)
Show SMILES CN1CCC(CC1)Nc1n[nH]c2cc(c(cc12)C1CC1)-c1ccnc(C)c1F
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n/an/a 0.0800n/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity at human TLR8 expressed in human PBMC cells assessed as inhibition of ssRNA stimulated TNF level preincubated for 30 mins followe...


Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00696
BindingDB Entry DOI: 10.7270/Q2W66QPP
More data for this
Ligand-Target Pair
Toll-like receptor 7


(Homo sapiens (Human))
BDBM50586260
PNG
(CHEMBL5079910)
Show SMILES Cc1nccc(c1F)-c1cc2[nH]nc(N[C@H]3CCNC[C@@H]3F)c2cc1C1CC1 |r|
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n/an/a 0.100n/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity at human TLR7 expressed in human PBMC cells assessed as inhibition of ssRNA stimulated IFNalpha level preincubated for 30 mins fo...


Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00696
BindingDB Entry DOI: 10.7270/Q2W66QPP
More data for this
Ligand-Target Pair
Toll-like receptor 8


(Homo sapiens (Human))
BDBM50586260
PNG
(CHEMBL5079910)
Show SMILES Cc1nccc(c1F)-c1cc2[nH]nc(N[C@H]3CCNC[C@@H]3F)c2cc1C1CC1 |r|
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n/an/a 0.200n/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity at human TLR8 expressed in human PBMC cells assessed as inhibition of ssRNA stimulated TNF level preincubated for 30 mins followe...


Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00696
BindingDB Entry DOI: 10.7270/Q2W66QPP
More data for this
Ligand-Target Pair
Toll-like receptor 7


(Homo sapiens (Human))
BDBM50586259
PNG
(CHEMBL5090067)
Show SMILES CN1CCC(CC1)Nc1n[nH]c2cc(c(cc12)C1CC1)-c1ccnc(C)c1F
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n/an/a 0.390n/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity at human TLR7 expressed in human PBMC cells assessed as inhibition of ssRNA stimulated IFNalpha level preincubated for 30 mins fo...


Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00696
BindingDB Entry DOI: 10.7270/Q2W66QPP
More data for this
Ligand-Target Pair
Toll-like receptor 8


(Homo sapiens (Human))
BDBM50543142
PNG
(CHEMBL4641633)
Show SMILES F[C@H]1CNCC[C@@H]1n1cc2cc(cc(c2n1)C(F)(F)F)-c1ccc(=O)n2CCCc12 |r|
Show InChI InChI=1S/C21H20F4N4O/c22-16-10-26-6-5-18(16)29-11-13-8-12(9-15(20(13)27-29)21(23,24)25)14-3-4-19(30)28-7-1-2-17(14)28/h3-4,8-9,11,16,18,26H,1-2,5-7,10H2/t16-,18-/m0/s1
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n/an/a 0.430n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Antagonist activity at TLR8 in human whole blood assessed as inhibition of DOTAP-ssRNA40 induced TNFalpha production preincubated for 30 mins followe...


J Med Chem 63: 8276-8295 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00130
BindingDB Entry DOI: 10.7270/Q2D22269
More data for this
Ligand-Target Pair
Toll-like receptor 8


(Homo sapiens (Human))
BDBM50586262
PNG
(CHEMBL5091113)
Show SMILES Cc1cc(cc(C)n1)-c1cc2[nH]nc(N[C@@H]3CCNC[C@H]3F)c2cc1C1CC1 |r|
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n/an/a 0.600n/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity at human TLR8 expressed in human whole blood assessed as inhibition of ssRNA stimulated TNF level preincubated for 30 mins follow...


Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00696
BindingDB Entry DOI: 10.7270/Q2W66QPP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Toll-like receptor 7


(Homo sapiens (Human))
BDBM50543142
PNG
(CHEMBL4641633)
Show SMILES F[C@H]1CNCC[C@@H]1n1cc2cc(cc(c2n1)C(F)(F)F)-c1ccc(=O)n2CCCc12 |r|
Show InChI InChI=1S/C21H20F4N4O/c22-16-10-26-6-5-18(16)29-11-13-8-12(9-15(20(13)27-29)21(23,24)25)14-3-4-19(30)28-7-1-2-17(14)28/h3-4,8-9,11,16,18,26H,1-2,5-7,10H2/t16-,18-/m0/s1
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n/an/a 0.620n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Antagonist activity at TLR7 in human PBMC assessed as inhibition of DOTAP-ssRNA40 induced IFNalpha production preincubated for 30 mins followed by ss...


J Med Chem 63: 8276-8295 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00130
BindingDB Entry DOI: 10.7270/Q2D22269
More data for this
Ligand-Target Pair
Toll-like receptor 7


(Homo sapiens (Human))
BDBM50586256
PNG
(CHEMBL5085458)
Show SMILES COc1cc2c(NC3CCN(C)CC3)n[nH]c2cc1-c1ccnc(C)c1F
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n/an/a 0.670n/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity at human TLR7 expressed in human PBMC cells assessed as inhibition of ssRNA stimulated IFNalpha level preincubated for 30 mins fo...


Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00696
BindingDB Entry DOI: 10.7270/Q2W66QPP
More data for this
Ligand-Target Pair
Toll-like receptor 7


(Homo sapiens (Human))
BDBM50560358
PNG
(CHEMBL4790219)
Show SMILES Cc1cc(cnc1OCC12CCC(N)(CC1)CC2)-c1nn(C)c2nc(N)ncc12
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n/an/a<1n/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity at TLR7 in human PBMC assessed as inhibition of ssRNA40-induced IFNalpha production


Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127366
BindingDB Entry DOI: 10.7270/Q2T43XS2
More data for this
Ligand-Target Pair
MAP kinase-activated protein kinase 2


(Homo sapiens (Human))
BDBM50348545
PNG
(CHEMBL1801384)
Show SMILES O=C1NCCc2[nH]c3c(ccc4cnc(\C=C\c5ccc(CN6CCOCC6)cc5)cc34)c12
Show InChI InChI=1S/C27H26N4O2/c32-27-25-22-8-6-20-16-29-21(15-23(20)26(22)30-24(25)9-10-28-27)7-5-18-1-3-19(4-2-18)17-31-11-13-33-14-12-31/h1-8,15-16,30H,9-14,17H2,(H,28,32)/b7-5+
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Article
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n/an/a 1n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of human MK2 using hsp27 peptide biotinyl-AYSRALSRQLSSGVSEIRCOOH as substrate after 45 mins by FRET assay


Bioorg Med Chem Lett 20: 4715-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.024
BindingDB Entry DOI: 10.7270/Q2765FNN
More data for this
Ligand-Target Pair
Toll-like receptor 8


(Homo sapiens (Human))
BDBM50560355
PNG
(CHEMBL4740968)
Show SMILES Cc1cc(cnc1OCC12CCC(O)(CC1)CC2)-c1ccnc2[nH]ncc12
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n/an/a<1n/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity at TLR8 in human THP-1 cells assessed as inhibition of resiquimod-induced TNFalpha production


Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127366
BindingDB Entry DOI: 10.7270/Q2T43XS2
More data for this
Ligand-Target Pair
Toll-like receptor 8


(Homo sapiens (Human))
BDBM50543137
PNG
(CHEMBL4634860)
Show SMILES Cc1cc(cnc1OCC12CCC(N)(CC1)CC2)-c1ccnc2[nH]ncc12
Show InChI InChI=1S/C21H25N5O/c1-14-10-15(16-2-9-23-18-17(16)12-25-26-18)11-24-19(14)27-13-20-3-6-21(22,7-4-20)8-5-20/h2,9-12H,3-8,13,22H2,1H3,(H,23,25,26)
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n/an/a<1n/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity at TLR8 in human THP-1 cells assessed as inhibition of resiquimod-induced TNFalpha production


Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127366
BindingDB Entry DOI: 10.7270/Q2T43XS2
More data for this
Ligand-Target Pair
Toll-like receptor 8


(Homo sapiens (Human))
BDBM50560358
PNG
(CHEMBL4790219)
Show SMILES Cc1cc(cnc1OCC12CCC(N)(CC1)CC2)-c1nn(C)c2nc(N)ncc12
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n/an/a 1n/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity at TLR8 in human THP-1 cells assessed as inhibition of resiquimod-induced TNFalpha production


Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127366
BindingDB Entry DOI: 10.7270/Q2T43XS2
More data for this
Ligand-Target Pair
Toll-like receptor 7


(Homo sapiens (Human))
BDBM50560359
PNG
(CHEMBL4762866)
Show SMILES Cc1cc(-c2cnc(OCC34CCC(N)(CC3)CC4)c(C)c2)c2cnn(C)c2n1
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n/an/a<1n/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity at TLR7 in human PBMC assessed as inhibition of ssRNA40-induced IFNalpha production


Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127366
BindingDB Entry DOI: 10.7270/Q2T43XS2
More data for this
Ligand-Target Pair
Toll-like receptor 7


(Homo sapiens (Human))
BDBM50586258
PNG
(CHEMBL5085289)
Show SMILES CN1CCC(CC1)Nc1n[nH]c2cc(c(C)cc12)-c1ccnc(C)c1F
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TBA

Assay Description
Antagonist activity at human TLR7 expressed in human PBMC cells assessed as inhibition of ssRNA stimulated IFNalpha level preincubated for 30 mins fo...


Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00696
BindingDB Entry DOI: 10.7270/Q2W66QPP
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 9


(Homo sapiens (Human))
BDBM50348537
PNG
(CHEMBL1801376)
Show SMILES Fc1cccc(Nc2cc3c4[nH]c5CNC(=O)c5c4ccc3cn2)c1
Show InChI InChI=1S/C19H13FN4O/c20-11-2-1-3-12(6-11)23-16-7-14-10(8-21-16)4-5-13-17-15(24-18(13)14)9-22-19(17)25/h1-8,24H,9H2,(H,21,23)(H,22,25)
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n/an/a 1n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of JNK2


Bioorg Med Chem Lett 20: 4715-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.024
BindingDB Entry DOI: 10.7270/Q2765FNN
More data for this
Ligand-Target Pair
Toll-like receptor 7


(Homo sapiens (Human))
BDBM50543137
PNG
(CHEMBL4634860)
Show SMILES Cc1cc(cnc1OCC12CCC(N)(CC1)CC2)-c1ccnc2[nH]ncc12
Show InChI InChI=1S/C21H25N5O/c1-14-10-15(16-2-9-23-18-17(16)12-25-26-18)11-24-19(14)27-13-20-3-6-21(22,7-4-20)8-5-20/h2,9-12H,3-8,13,22H2,1H3,(H,23,25,26)
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n/an/a<1n/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity at TLR7 in human PBMC assessed as inhibition of ssRNA40-induced IFNalpha production


Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127366
BindingDB Entry DOI: 10.7270/Q2T43XS2
More data for this
Ligand-Target Pair
Toll-like receptor 8


(Homo sapiens (Human))
BDBM50543163
PNG
(CHEMBL4642652)
Show SMILES F[C@@H]1CNCC[C@H]1n1cc2cc(cc(c2n1)C(F)(F)F)-c1ccc(=O)n2CCCc12 |r|
Show InChI InChI=1S/C21H20F4N4O/c22-16-10-26-6-5-18(16)29-11-13-8-12(9-15(20(13)27-29)21(23,24)25)14-3-4-19(30)28-7-1-2-17(14)28/h3-4,8-9,11,16,18,26H,1-2,5-7,10H2/t16-,18-/m1/s1
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n/an/a 1.10n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Antagonist activity at TLR8 in human PBMC assessed as inhibition of DOTAP-ssRNA40 induced TNFalpha production preincubated for 30 mins followed by ss...


J Med Chem 63: 8276-8295 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00130
BindingDB Entry DOI: 10.7270/Q2D22269
More data for this
Ligand-Target Pair
Toll-like receptor 7


(Homo sapiens (Human))
BDBM50586253
PNG
(CHEMBL5077018)
Show SMILES COc1cc2c(n[nH]c2cc1-c1cc(C)nc(C)c1)C(=O)N1CCN(C)CC1
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n/an/a 1.10n/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity at human TLR7 expressed in human PBMC cells assessed as inhibition of ssRNA stimulated IFNalpha level preincubated for 30 mins fo...


Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00696
BindingDB Entry DOI: 10.7270/Q2W66QPP
More data for this
Ligand-Target Pair
Toll-like receptor 8


(Homo sapiens (Human))
BDBM50586256
PNG
(CHEMBL5085458)
Show SMILES COc1cc2c(NC3CCN(C)CC3)n[nH]c2cc1-c1ccnc(C)c1F
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n/an/a 1.20n/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity at human TLR8 expressed in human PBMC cells assessed as inhibition of ssRNA stimulated TNF level preincubated for 30 mins followe...


Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00696
BindingDB Entry DOI: 10.7270/Q2W66QPP
More data for this
Ligand-Target Pair
Toll-like receptor 8


(Homo sapiens (Human))
BDBM50586255
PNG
(CHEMBL5077828)
Show SMILES COc1cc2c(n[nH]c2cc1-c1ccnc(C)c1F)C(=O)N1CCN(C)CC1
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n/an/a 1.20n/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity at human TLR8 expressed in human PBMC cells assessed as inhibition of ssRNA stimulated TNF level preincubated for 30 mins followe...


Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00696
BindingDB Entry DOI: 10.7270/Q2W66QPP
More data for this
Ligand-Target Pair
Toll-like receptor 8


(Homo sapiens (Human))
BDBM50543142
PNG
(CHEMBL4641633)
Show SMILES F[C@H]1CNCC[C@@H]1n1cc2cc(cc(c2n1)C(F)(F)F)-c1ccc(=O)n2CCCc12 |r|
Show InChI InChI=1S/C21H20F4N4O/c22-16-10-26-6-5-18(16)29-11-13-8-12(9-15(20(13)27-29)21(23,24)25)14-3-4-19(30)28-7-1-2-17(14)28/h3-4,8-9,11,16,18,26H,1-2,5-7,10H2/t16-,18-/m0/s1
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n/an/a 1.5n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Antagonist activity at TLR8 in human PBMC assessed as inhibition of DOTAP-ssRNA40 induced TNFalpha production preincubated for 30 mins followed by ss...


J Med Chem 63: 8276-8295 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00130
BindingDB Entry DOI: 10.7270/Q2D22269
More data for this
Ligand-Target Pair
Toll-like receptor 8


(Homo sapiens (Human))
BDBM50586258
PNG
(CHEMBL5085289)
Show SMILES CN1CCC(CC1)Nc1n[nH]c2cc(c(C)cc12)-c1ccnc(C)c1F
PDB

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n/an/a 1.5n/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity at human TLR8 expressed in human PBMC cells assessed as inhibition of ssRNA stimulated TNF level preincubated for 30 mins followe...


Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00696
BindingDB Entry DOI: 10.7270/Q2W66QPP
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 9


(Homo sapiens (Human))
BDBM50348534
PNG
(CHEMBL1801373)
Show SMILES O=C1NCc2[nH]c3c(ccc4cnc(\C=C\c5ccccc5)cc34)c12
Show InChI InChI=1S/C21H15N3O/c25-21-19-16-9-7-14-11-22-15(8-6-13-4-2-1-3-5-13)10-17(14)20(16)24-18(19)12-23-21/h1-11,24H,12H2,(H,23,25)/b8-6+
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n/an/a 2n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of JNK2


Bioorg Med Chem Lett 20: 4715-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.024
BindingDB Entry DOI: 10.7270/Q2765FNN
More data for this
Ligand-Target Pair
Toll-like receptor 7


(Mus musculus)
BDBM50586262
PNG
(CHEMBL5091113)
Show SMILES Cc1cc(cc(C)n1)-c1cc2[nH]nc(N[C@@H]3CCNC[C@H]3F)c2cc1C1CC1 |r|
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TBA

Assay Description
Antagonist activity at mouse TLR7 expressed in human whole blood assessed as inhibition of ssRNA stimulated IFNalpha level preincubated for 30 mins f...


Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00696
BindingDB Entry DOI: 10.7270/Q2W66QPP
More data for this
Ligand-Target Pair
Toll-like receptor 8


(Homo sapiens (Human))
BDBM50560359
PNG
(CHEMBL4762866)
Show SMILES Cc1cc(-c2cnc(OCC34CCC(N)(CC3)CC4)c(C)c2)c2cnn(C)c2n1
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TBA

Assay Description
Antagonist activity at TLR8 in human THP-1 cells assessed as inhibition of resiquimod-induced TNFalpha production


Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127366
BindingDB Entry DOI: 10.7270/Q2T43XS2
More data for this
Ligand-Target Pair
Toll-like receptor 8


(Homo sapiens (Human))
BDBM50586249
PNG
(CHEMBL5080083)
Show SMILES COc1cc2cc[nH]c2cc1-c1ccncc1
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n/an/a 2n/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity at human TLR8 expressed in Drosophila S2 by TR-FRET assay


Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00696
BindingDB Entry DOI: 10.7270/Q2W66QPP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Toll-like receptor 7


(Homo sapiens (Human))
BDBM50543142
PNG
(CHEMBL4641633)
Show SMILES F[C@H]1CNCC[C@@H]1n1cc2cc(cc(c2n1)C(F)(F)F)-c1ccc(=O)n2CCCc12 |r|
Show InChI InChI=1S/C21H20F4N4O/c22-16-10-26-6-5-18(16)29-11-13-8-12(9-15(20(13)27-29)21(23,24)25)14-3-4-19(30)28-7-1-2-17(14)28/h3-4,8-9,11,16,18,26H,1-2,5-7,10H2/t16-,18-/m0/s1
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n/an/a 2.10n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Antagonist activity at TLR7 in human whole blood assessed as inhibition of DOTAP-ssRNA40 induced IFNalpha production preincubated for 30 mins followe...


J Med Chem 63: 8276-8295 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00130
BindingDB Entry DOI: 10.7270/Q2D22269
More data for this
Ligand-Target Pair
Toll-like receptor 8


(Homo sapiens (Human))
BDBM50543142
PNG
(CHEMBL4641633)
Show SMILES F[C@H]1CNCC[C@@H]1n1cc2cc(cc(c2n1)C(F)(F)F)-c1ccc(=O)n2CCCc12 |r|
Show InChI InChI=1S/C21H20F4N4O/c22-16-10-26-6-5-18(16)29-11-13-8-12(9-15(20(13)27-29)21(23,24)25)14-3-4-19(30)28-7-1-2-17(14)28/h3-4,8-9,11,16,18,26H,1-2,5-7,10H2/t16-,18-/m0/s1
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n/an/a 2.10n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Antagonist activity at TLR8 in human whole blood assessed as inhibition of R848-induced TNFalpha production preincubated for 30 mins followed by R848...


J Med Chem 63: 8276-8295 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00130
BindingDB Entry DOI: 10.7270/Q2D22269
More data for this
Ligand-Target Pair
Toll-like receptor 8


(Homo sapiens (Human))
BDBM50586260
PNG
(CHEMBL5079910)
Show SMILES Cc1nccc(c1F)-c1cc2[nH]nc(N[C@H]3CCNC[C@@H]3F)c2cc1C1CC1 |r|
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n/an/a 2.40n/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity at human TLR8 expressed in Drosophila S2 by TR-FRET assay


Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00696
BindingDB Entry DOI: 10.7270/Q2W66QPP
More data for this
Ligand-Target Pair
Toll-like receptor 8


(Homo sapiens (Human))
BDBM50586253
PNG
(CHEMBL5077018)
Show SMILES COc1cc2c(n[nH]c2cc1-c1cc(C)nc(C)c1)C(=O)N1CCN(C)CC1
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TBA

Assay Description
Antagonist activity at human TLR8 expressed in human PBMC cells assessed as inhibition of ssRNA stimulated TNF level preincubated for 30 mins followe...


Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00696
BindingDB Entry DOI: 10.7270/Q2W66QPP
More data for this
Ligand-Target Pair
Toll-like receptor 8


(Homo sapiens (Human))
BDBM50543162
PNG
(CHEMBL4644098)
Show SMILES FC(F)(F)c1cc(cc2cn(nc12)C1CCNCC1)-c1ccc(=O)n2CCCc12
Show InChI InChI=1S/C21H21F3N4O/c22-21(23,24)17-11-13(16-3-4-19(29)27-9-1-2-18(16)27)10-14-12-28(26-20(14)17)15-5-7-25-8-6-15/h3-4,10-12,15,25H,1-2,5-9H2
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n/an/a 2.70n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Antagonist activity at TLR8 in human PBMC assessed as inhibition of DOTAP-ssRNA40 induced TNFalpha production preincubated for 30 mins followed by ss...


J Med Chem 63: 8276-8295 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00130
BindingDB Entry DOI: 10.7270/Q2D22269
More data for this
Ligand-Target Pair
Toll-like receptor 8


(Homo sapiens (Human))
BDBM50586262
PNG
(CHEMBL5091113)
Show SMILES Cc1cc(cc(C)n1)-c1cc2[nH]nc(N[C@@H]3CCNC[C@H]3F)c2cc1C1CC1 |r|
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n/an/a 3n/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity at human TLR8 expressed in Drosophila S2 by TR-FRET assay


Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00696
BindingDB Entry DOI: 10.7270/Q2W66QPP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Toll-like receptor 7


(Homo sapiens (Human))
BDBM50586252
PNG
(CHEMBL5086681)
Show SMILES COc1cc2c(NC3CCN(C)CC3)n[nH]c2cc1-c1ccncc1
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n/an/a 3n/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity at human TLR7 expressed in human PBMC cells assessed as inhibition of ssRNA stimulated IFNalpha level preincubated for 30 mins fo...


Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00696
BindingDB Entry DOI: 10.7270/Q2W66QPP
More data for this
Ligand-Target Pair
Toll-like receptor 7


(Homo sapiens (Human))
BDBM50560355
PNG
(CHEMBL4740968)
Show SMILES Cc1cc(cnc1OCC12CCC(O)(CC1)CC2)-c1ccnc2[nH]ncc12
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n/an/a 3n/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity at TLR7 in human PBMC assessed as inhibition of ssRNA40-induced IFNalpha production


Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127366
BindingDB Entry DOI: 10.7270/Q2T43XS2
More data for this
Ligand-Target Pair
Toll-like receptor 8


(Homo sapiens (Human))
BDBM50560351
PNG
(CHEMBL4748638)
Show SMILES Cn1nc(-c2ccc(OCC34CCC(N)(CC3)CC4)c(F)c2)c2cnc(N)nc12
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n/an/a 3n/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity at TLR8 in human THP-1 cells assessed as inhibition of resiquimod-induced TNFalpha production


Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127366
BindingDB Entry DOI: 10.7270/Q2T43XS2
More data for this
Ligand-Target Pair
MAP kinase-activated protein kinase 2


(Homo sapiens (Human))
BDBM50465454
PNG
(CHEMBL4293121)
Show SMILES COc1ccc(cn1)-c1ncc2CCc3c([nH]c4c3C(=O)NCC43CN(C)C3)-c2c1F
Show InChI InChI=1S/C23H22FN5O2/c1-29-10-23(11-29)9-27-22(30)17-14-5-3-12-7-26-19(13-4-6-15(31-2)25-8-13)18(24)16(12)20(14)28-21(17)23/h4,6-8,28H,3,5,9-11H2,1-2H3,(H,27,30)
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n/an/a<3n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of human MK2 using hsp27 peptide biotinyl-AYSRALSRQLSSGVSEIRCOOH as substrate after 45 mins by TR-FRET assay


ACS Med Chem Lett 9: 392-396 (2018)


Article DOI: 10.1021/acsmedchemlett.8b00098
BindingDB Entry DOI: 10.7270/Q2VX0K5Z
More data for this
Ligand-Target Pair
MAP kinase-activated protein kinase 2


(Homo sapiens (Human))
BDBM50348515
PNG
(CHEMBL1233942)
Show SMILES CN1CC2(C1)CNC(=O)c1c3CCc4cnc(cc4-c3[nH]c21)-c1ccccc1F
Show InChI InChI=1S/C23H21FN4O/c1-28-11-23(12-28)10-26-22(29)19-15-7-6-13-9-25-18(14-4-2-3-5-17(14)24)8-16(13)20(15)27-21(19)23/h2-5,8-9,27H,6-7,10-12H2,1H3,(H,26,29)
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n/an/a<3n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of MK2 mediated anisomycin-stimulated hsp27 phosphorylation in human THP-1 cells by fluorometric analysis


Bioorg Med Chem Lett 20: 4719-23 (2010)

Checked by Author
Article DOI: 10.1016/j.bmcl.2010.04.023
BindingDB Entry DOI: 10.7270/Q2BZ66C2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
MAP kinase-activated protein kinase 2


(Homo sapiens (Human))
BDBM50465455
PNG
(CHEMBL4282514)
Show SMILES COc1ccc(cc1F)-c1ncc2CCc3c([nH]c4c3C(=O)NCC43CN(C)C3)-c2c1F
Show InChI InChI=1S/C24H22F2N4O2/c1-30-10-24(11-30)9-28-23(31)18-14-5-3-13-8-27-20(12-4-6-16(32-2)15(25)7-12)19(26)17(13)21(14)29-22(18)24/h4,6-8,29H,3,5,9-11H2,1-2H3,(H,28,31)
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Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of human MK2 using hsp27 peptide biotinyl-AYSRALSRQLSSGVSEIRCOOH as substrate after 45 mins by TR-FRET assay


ACS Med Chem Lett 9: 392-396 (2018)


Article DOI: 10.1021/acsmedchemlett.8b00098
BindingDB Entry DOI: 10.7270/Q2VX0K5Z
More data for this
Ligand-Target Pair
MAP kinase-activated protein kinase 2


(Homo sapiens (Human))
BDBM50465453
PNG
(CHEMBL4277929)
Show SMILES CN1CC2(C1)CNC(=O)c1c3CCc4cnc(c(F)c4-c3[nH]c21)-c1cccc(F)c1
Show InChI InChI=1S/C23H20F2N4O/c1-29-10-23(11-29)9-27-22(30)17-15-6-5-13-8-26-19(12-3-2-4-14(24)7-12)18(25)16(13)20(15)28-21(17)23/h2-4,7-8,28H,5-6,9-11H2,1H3,(H,27,30)
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n/an/a<3n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of human MK2 using hsp27 peptide biotinyl-AYSRALSRQLSSGVSEIRCOOH as substrate after 45 mins by TR-FRET assay


ACS Med Chem Lett 9: 392-396 (2018)


Article DOI: 10.1021/acsmedchemlett.8b00098
BindingDB Entry DOI: 10.7270/Q2VX0K5Z
More data for this
Ligand-Target Pair
Toll-like receptor 8


(Homo sapiens (Human))
BDBM50586259
PNG
(CHEMBL5090067)
Show SMILES CN1CCC(CC1)Nc1n[nH]c2cc(c(cc12)C1CC1)-c1ccnc(C)c1F
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n/an/a 3.60n/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity at human TLR8 expressed in Drosophila S2 by TR-FRET assay


Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00696
BindingDB Entry DOI: 10.7270/Q2W66QPP
More data for this
Ligand-Target Pair
Toll-like receptor 7


(Mus musculus)
BDBM50543137
PNG
(CHEMBL4634860)
Show SMILES Cc1cc(cnc1OCC12CCC(N)(CC1)CC2)-c1ccnc2[nH]ncc12
Show InChI InChI=1S/C21H25N5O/c1-14-10-15(16-2-9-23-18-17(16)12-25-26-18)11-24-19(14)27-13-20-3-6-21(22,7-4-20)8-5-20/h2,9-12H,3-8,13,22H2,1H3,(H,23,25,26)
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n/an/a 4n/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity at TLR7 in mouse splenocytes assessed as inhibition of ssRNA40-induced IL6 production


Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127366
BindingDB Entry DOI: 10.7270/Q2T43XS2
More data for this
Ligand-Target Pair
MAP kinase-activated protein kinase 2


(Homo sapiens (Human))
BDBM50348492
PNG
(CHEMBL1801296)
Show SMILES CN1CCC2(CC1)CNC(=O)c1c3CCc4cnc(cc4-c3[nH]c21)-c1ccccc1F
Show InChI InChI=1S/C25H25FN4O/c1-30-10-8-25(9-11-30)14-28-24(31)21-17-7-6-15-13-27-20(16-4-2-3-5-19(16)26)12-18(15)22(17)29-23(21)25/h2-5,12-13,29H,6-11,14H2,1H3,(H,28,31)
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n/an/a 4n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of human MK2 using biotinyl-AYSRALSRQLSSGVSEIRCOOH as substrate after 45 mins by FRET analysis


Bioorg Med Chem Lett 20: 4719-23 (2010)

Checked by Author
Article DOI: 10.1016/j.bmcl.2010.04.023
BindingDB Entry DOI: 10.7270/Q2BZ66C2
More data for this
Ligand-Target Pair
Toll-like receptor 8


(Homo sapiens (Human))
BDBM50543149
PNG
(CHEMBL4649727)
Show SMILES Cc1cc(cc2cn(nc12)C1CCNCC1)-c1ccc(=O)n2CCCc12
Show InChI InChI=1S/C21H24N4O/c1-14-11-15(18-4-5-20(26)24-10-2-3-19(18)24)12-16-13-25(23-21(14)16)17-6-8-22-9-7-17/h4-5,11-13,17,22H,2-3,6-10H2,1H3
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Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Antagonist activity at TLR8 in human PBMC assessed as inhibition of DOTAP-ssRNA40 induced TNFalpha production preincubated for 30 mins followed by ss...


J Med Chem 63: 8276-8295 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00130
BindingDB Entry DOI: 10.7270/Q2D22269
More data for this
Ligand-Target Pair
Toll-like receptor 8


(Homo sapiens (Human))
BDBM50586261
PNG
(CHEMBL5078689)
Show SMILES Cc1cc(cc(C)n1)-c1cc2[nH]nc(N[C@H]3CCNC[C@@H]3F)c2cc1C1CC1 |r|
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n/an/a 4.70n/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity at human TLR8 expressed in Drosophila S2 by TR-FRET assay


Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00696
BindingDB Entry DOI: 10.7270/Q2W66QPP
More data for this
Ligand-Target Pair
Toll-like receptor 7


(Homo sapiens (Human))
BDBM50586262
PNG
(CHEMBL5091113)
Show SMILES Cc1cc(cc(C)n1)-c1cc2[nH]nc(N[C@@H]3CCNC[C@H]3F)c2cc1C1CC1 |r|
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n/an/a 4.90n/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity at human TLR7 expressed in human whole blood assessed as inhibition of ssRNA stimulated IFNalpha level preincubated for 30 mins f...


Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00696
BindingDB Entry DOI: 10.7270/Q2W66QPP
More data for this
Ligand-Target Pair
Toll-like receptor 8


(Homo sapiens (Human))
BDBM50560350
PNG
(CHEMBL4783510)
Show SMILES Cn1nc(-c2ccc(OC[C@H]3CC[C@H](N)CC3)c(F)c2)c2cnc(N)nc12 |r,wU:10.9,wD:13.13,(12.65,-25.23,;12.18,-26.7,;13.1,-27.94,;12.2,-29.19,;12.68,-30.66,;11.65,-31.8,;12.14,-33.26,;13.65,-33.57,;14.13,-35.03,;15.64,-35.34,;16.13,-36.8,;17.64,-37.1,;18.12,-38.57,;17.09,-39.72,;17.57,-41.18,;15.58,-39.4,;15.1,-37.94,;14.67,-32.41,;16.18,-32.72,;14.18,-30.95,;10.73,-28.73,;9.39,-29.51,;8.05,-28.73,;8.05,-27.19,;6.72,-26.42,;9.38,-26.42,;10.72,-27.18,)|
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TBA

Assay Description
Antagonist activity at TLR8 in human THP-1 cells assessed as inhibition of resiquimod-induced TNFalpha production


Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127366
BindingDB Entry DOI: 10.7270/Q2T43XS2
More data for this
Ligand-Target Pair
MAP kinase-activated protein kinase 2


(Homo sapiens (Human))
BDBM50348546
PNG
(CHEMBL1801385)
Show SMILES O=C1NCCc2[nH]c3c(ccc4cnc(\C=C\c5cccc(CCN6CCOCC6)c5)cc34)c12
Show InChI InChI=1S/C28H28N4O2/c33-28-26-23-7-5-21-18-30-22(17-24(21)27(23)31-25(26)8-10-29-28)6-4-19-2-1-3-20(16-19)9-11-32-12-14-34-15-13-32/h1-7,16-18,31H,8-15H2,(H,29,33)/b6-4+
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n/an/a 5n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of human MK2 using hsp27 peptide biotinyl-AYSRALSRQLSSGVSEIRCOOH as substrate after 45 mins by FRET assay


Bioorg Med Chem Lett 20: 4715-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.024
BindingDB Entry DOI: 10.7270/Q2765FNN
More data for this
Ligand-Target Pair
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