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Compile Data Set for Download or QSAR

Found 454 hits with Last Name = 'loetscher' and Initial = 'p'   
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
C-C chemokine receptor type 1


(Homo sapiens (Human))
BDBM50174708
PNG
(CHEMBL197375 | N-(2-(3-((2R,5S)-4-(4-fluorobenzyl)...)
Show SMILES C[C@H]1CN([C@H](C)CN1Cc1ccc(F)cc1)C(=O)\C=C\c1ccc(Cl)cc1NC(C)=O
Show InChI InChI=1S/C24H27ClFN3O2/c1-16-14-29(17(2)13-28(16)15-19-4-9-22(26)10-5-19)24(31)11-7-20-6-8-21(25)12-23(20)27-18(3)30/h4-12,16-17H,13-15H2,1-3H3,(H,27,30)/b11-7+/t16-,17+/m0/s1
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Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Antagonistic activity at human CCR1 by inhibition of MIP-1alpha induced calcium mobilization in THP1 cells


Bioorg Med Chem Lett 15: 5160-4 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.057
BindingDB Entry DOI: 10.7270/Q2C53MMD
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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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
Leukotriene A-4 hydrolase


(Homo sapiens (Human))
BDBM50575488
PNG
(CHEMBL4852381)
Show SMILES N[C@@H](CC(O)=O)Cn1nnc(n1)-c1ccc(Oc2ncc(Cl)cc2F)cc1 |r|
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n/an/a 0.120n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant full length N-terminal His6-tagged LTA4H (unknown origin) expressed in Escherichia coli BL21 DE3 cells at enzyme concentrat...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01955
BindingDB Entry DOI: 10.7270/Q2B85CZG
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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
C-C chemokine receptor type 1


(Homo sapiens (Human))
BDBM50174703
PNG
((R)-1-(2-(2-(4-(4-fluorobenzyl)-2-methylpiperazin-...)
Show SMILES C[C@@H]1CN(Cc2ccc(F)cc2)CCN1C(=O)COc1ccc(Cl)cc1NC(N)=O
Show InChI InChI=1S/C21H24ClFN4O3/c1-14-11-26(12-15-2-5-17(23)6-3-15)8-9-27(14)20(28)13-30-19-7-4-16(22)10-18(19)25-21(24)29/h2-7,10,14H,8-9,11-13H2,1H3,(H3,24,25,29)/t14-/m1/s1
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n/an/a 0.400n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Antagonistic activity at human CCR1 by inhibition of MIP-1alpha induced calcium mobilization in THP1 cells


Bioorg Med Chem Lett 15: 5160-4 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.057
BindingDB Entry DOI: 10.7270/Q2C53MMD
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
C-C chemokine receptor type 1


(Homo sapiens (Human))
BDBM50174707
PNG
((R)-1-(2-(3-(4-(4-fluorobenzyl)-2-methylpiperazin-...)
Show SMILES C[C@@H]1CN(Cc2ccc(F)cc2)CCN1C(=O)\C=C\c1ccc(Cl)cc1NC(N)=O
Show InChI InChI=1S/C22H24ClFN4O2/c1-15-13-27(14-16-2-7-19(24)8-3-16)10-11-28(15)21(29)9-5-17-4-6-18(23)12-20(17)26-22(25)30/h2-9,12,15H,10-11,13-14H2,1H3,(H3,25,26,30)/b9-5+/t15-/m1/s1
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n/an/a 0.900n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Antagonistic activity at human CCR1 by inhibition of MIP-1alpha induced calcium mobilization in THP1 cells


Bioorg Med Chem Lett 15: 5160-4 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.057
BindingDB Entry DOI: 10.7270/Q2C53MMD
More data for this
Ligand-Target Pair
C-C chemokine receptor type 1


(Homo sapiens (Human))
BDBM50174709
PNG
(CHEMBL372807 | N-(2-(3-(3-(4-fluorobenzyl)-3,8-dia...)
Show SMILES COc1cc(\C=C\C(=O)N2C3CCC2CN(Cc2ccc(F)cc2)C3)c(NC(C)=O)cc1Cl
Show InChI InChI=1S/C25H27ClFN3O3/c1-16(31)28-23-12-22(26)24(33-2)11-18(23)5-10-25(32)30-20-8-9-21(30)15-29(14-20)13-17-3-6-19(27)7-4-17/h3-7,10-12,20-21H,8-9,13-15H2,1-2H3,(H,28,31)/b10-5+
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n/an/a 1n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Antagonistic activity at rat CCR1 in CHO-K1 cells


Bioorg Med Chem Lett 15: 5160-4 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.057
BindingDB Entry DOI: 10.7270/Q2C53MMD
More data for this
Ligand-Target Pair
C-C chemokine receptor type 1


(Homo sapiens (Human))
BDBM50174702
PNG
((R)-N-(2-(3-(4-(4-fluorobenzyl)-2-methylpiperazin-...)
Show SMILES C[C@@H]1CN(Cc2ccc(F)cc2)CCN1C(=O)\C=C\c1ccc(Cl)cc1NC(C)=O
Show InChI InChI=1S/C23H25ClFN3O2/c1-16-14-27(15-18-3-8-21(25)9-4-18)11-12-28(16)23(30)10-6-19-5-7-20(24)13-22(19)26-17(2)29/h3-10,13,16H,11-12,14-15H2,1-2H3,(H,26,29)/b10-6+/t16-/m1/s1
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Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Antagonistic activity at human CCR1 by inhibition of MIP-1alpha induced calcium mobilization in THP1 cells


Bioorg Med Chem Lett 15: 5160-4 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.057
BindingDB Entry DOI: 10.7270/Q2C53MMD
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
C-C chemokine receptor type 1


(Homo sapiens (Human))
BDBM50174711
PNG
(CHEMBL197345 | N-(2-(3-((2S,5R)-4-(4-fluorobenzyl)...)
Show SMILES C[C@@H]1CN([C@@H](C)CN1Cc1ccc(F)cc1)C(=O)\C=C\c1ccc(Cl)cc1NC(C)=O
Show InChI InChI=1S/C24H27ClFN3O2/c1-16-14-29(17(2)13-28(16)15-19-4-9-22(26)10-5-19)24(31)11-7-20-6-8-21(25)12-23(20)27-18(3)30/h4-12,16-17H,13-15H2,1-3H3,(H,27,30)/b11-7+/t16-,17+/m1/s1
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Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Antagonistic activity at human CCR1 by inhibition of MIP-1alpha induced calcium mobilization in THP1 cells


Bioorg Med Chem Lett 15: 5160-4 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.057
BindingDB Entry DOI: 10.7270/Q2C53MMD
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50260351
PNG
(CHEMBL4086667)
Show SMILES CC(C)(C)CN(Cc1ccc(\C=C\CN2CCC(CC2)N2CCCCC2)cc1)c1ccnc(n1)C#N
Show InChI InChI=1S/C30H42N6/c1-30(2,3)24-36(29-13-16-32-28(22-31)33-29)23-26-11-9-25(10-12-26)8-7-17-34-20-14-27(15-21-34)35-18-5-4-6-19-35/h7-13,16,27H,4-6,14-15,17-21,23-24H2,1-3H3/b8-7+
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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 cathepsin K


Bioorg Med Chem 25: 4512-4525 (2017)


Article DOI: 10.1016/j.bmc.2017.06.050
BindingDB Entry DOI: 10.7270/Q2NS0XB3
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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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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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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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
C-C chemokine receptor type 1


(Homo sapiens (Human))
BDBM50174714
PNG
((R)-N-(2-(3-(4-(4-fluorobenzyl)-2-methylpiperazin-...)
Show SMILES COc1cc(\C=C\C(=O)N2CCN(Cc3ccc(F)cc3)C[C@H]2C)c(NC(C)=O)cc1Cl
Show InChI InChI=1S/C24H27ClFN3O3/c1-16-14-28(15-18-4-7-20(26)8-5-18)10-11-29(16)24(31)9-6-19-12-23(32-3)21(25)13-22(19)27-17(2)30/h4-9,12-13,16H,10-11,14-15H2,1-3H3,(H,27,30)/b9-6+/t16-/m1/s1
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n/an/a 1.5n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Antagonistic activity at human CCR1 by inhibition of MIP-1alpha induced calcium mobilization in THP1 cells


Bioorg Med Chem Lett 15: 5160-4 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.057
BindingDB Entry DOI: 10.7270/Q2C53MMD
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
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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
Leukotriene A-4 hydrolase


(Homo sapiens (Human))
BDBM50575492
PNG
(CHEMBL4784496)
Show SMILES [H][C@]12CC[C@]([H])(C[C@@H](C1)NC(C)=O)N2Cc1ccc(Oc2nc3ncccc3s2)cc1 |THB:14:13:2.3:7.8.6|
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n/an/a 1.90n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant full length N-terminal His6-tagged LTA4H (unknown origin) expressed in Escherichia coli BL21 DE3 cells at enzyme concentrat...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01955
BindingDB Entry DOI: 10.7270/Q2B85CZG
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))
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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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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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
C-C chemokine receptor type 1


(Homo sapiens (Human))
BDBM50174720
PNG
((R)-N-(2-(2-(4-(4-fluorobenzyl)-2-methylpiperazin-...)
Show SMILES C[C@@H]1CN(Cc2ccc(F)cc2)CCN1C(=O)CNc1ccc(Cl)cc1NC(C)=O
Show InChI InChI=1S/C22H26ClFN4O2/c1-15-13-27(14-17-3-6-19(24)7-4-17)9-10-28(15)22(30)12-25-20-8-5-18(23)11-21(20)26-16(2)29/h3-8,11,15,25H,9-10,12-14H2,1-2H3,(H,26,29)/t15-/m1/s1
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n/an/a 2.40n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Antagonistic activity at human CCR1 by inhibition of MIP-1alpha induced calcium mobilization in THP1 cells


Bioorg Med Chem Lett 15: 5160-4 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.057
BindingDB Entry DOI: 10.7270/Q2C53MMD
More data for this
Ligand-Target Pair
C-C chemokine receptor type 1


(Homo sapiens (Human))
BDBM50174703
PNG
((R)-1-(2-(2-(4-(4-fluorobenzyl)-2-methylpiperazin-...)
Show SMILES C[C@@H]1CN(Cc2ccc(F)cc2)CCN1C(=O)COc1ccc(Cl)cc1NC(N)=O
Show InChI InChI=1S/C21H24ClFN4O3/c1-14-11-26(12-15-2-5-17(23)6-3-15)8-9-27(14)20(28)13-30-19-7-4-16(22)10-18(19)25-21(24)29/h2-7,10,14H,8-9,11-13H2,1H3,(H3,24,25,29)/t14-/m1/s1
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n/an/a 2.40n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibitory effect on transwell chemotaxis induced by 1 nM MIP-1alpha in mouse pre-B cells transfected with human CCR1


Bioorg Med Chem Lett 15: 5160-4 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.057
BindingDB Entry DOI: 10.7270/Q2C53MMD
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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n/an/a 2.5n/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
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)
Leukotriene A-4 hydrolase


(Homo sapiens (Human))
BDBM50575488
PNG
(CHEMBL4852381)
Show SMILES N[C@@H](CC(O)=O)Cn1nnc(n1)-c1ccc(Oc2ncc(Cl)cc2F)cc1 |r|
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n/an/a<3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant full length N-terminal His6-tagged LTA4H (unknown origin) expressed in Escherichia coli BL21 DE3 cells at enzyme concentrat...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01955
BindingDB Entry DOI: 10.7270/Q2B85CZG
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Leukotriene A-4 hydrolase


(Homo sapiens (Human))
BDBM50575487
PNG
(CHEMBL4871560)
Show SMILES N[C@H](CC(O)=O)Cn1nnc(n1)-c1ccc(Oc2ccc(Cl)cn2)cc1 |r|
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TBA

Assay Description
Inhibition of recombinant full length N-terminal His6-tagged LTA4H (unknown origin) expressed in Escherichia coli BL21 DE3 cells at enzyme concentrat...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01955
BindingDB Entry DOI: 10.7270/Q2B85CZG
More data for this
Ligand-Target Pair
Leukotriene A-4 hydrolase


(Homo sapiens (Human))
BDBM50575486
PNG
(CHEMBL4857223)
Show SMILES N[C@H](CC(O)=O)Cn1nnc(n1)-c1ccc(Oc2nc3ccccc3s2)cc1 |r|
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TBA

Assay Description
Inhibition of recombinant full length N-terminal His6-tagged LTA4H (unknown origin) expressed in Escherichia coli BL21 DE3 cells at enzyme concentrat...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01955
BindingDB Entry DOI: 10.7270/Q2B85CZG
More data for this
Ligand-Target Pair
Leukotriene A-4 hydrolase


(Homo sapiens (Human))
BDBM50575485
PNG
(CHEMBL4846099)
Show SMILES N[C@@H](CC(O)=O)Cn1nnc(n1)-c1ccc(Oc2nc3ccccc3s2)cc1 |r|
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TBA

Assay Description
Inhibition of recombinant full length N-terminal His6-tagged LTA4H (unknown origin) expressed in Escherichia coli BL21 DE3 cells at enzyme concentrat...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01955
BindingDB Entry DOI: 10.7270/Q2B85CZG
More data for this
Ligand-Target Pair
Leukotriene A-4 hydrolase


(Homo sapiens (Human))
BDBM50575483
PNG
(CHEMBL4869350)
Show SMILES N[C@@H](CC(O)=O)Cn1nnc(n1)-c1ccc(COCc2ccccc2)cc1 |r|
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TBA

Assay Description
Inhibition of recombinant full length N-terminal His6-tagged LTA4H (unknown origin) expressed in Escherichia coli BL21 DE3 cells at enzyme concentrat...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01955
BindingDB Entry DOI: 10.7270/Q2B85CZG
More data for this
Ligand-Target Pair
Leukotriene A-4 hydrolase


(Homo sapiens (Human))
BDBM50575482
PNG
(CHEMBL4870263)
Show SMILES C[C@H](Cc1ccccc1)Oc1ccc(cc1)-c1nnn(C[C@@H](N)CC(O)=O)n1 |r|
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TBA

Assay Description
Inhibition of recombinant full length N-terminal His6-tagged LTA4H (unknown origin) expressed in Escherichia coli BL21 DE3 cells at enzyme concentrat...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01955
BindingDB Entry DOI: 10.7270/Q2B85CZG
More data for this
Ligand-Target Pair
Leukotriene A-4 hydrolase


(Homo sapiens (Human))
BDBM50575481
PNG
(CHEMBL4866709)
Show SMILES N[C@H](CC(O)=O)Cn1nnc(n1)-c1ccc(OCCc2ccccc2)cc1 |r|
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TBA

Assay Description
Inhibition of recombinant full length N-terminal His6-tagged LTA4H (unknown origin) expressed in Escherichia coli BL21 DE3 cells at enzyme concentrat...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01955
BindingDB Entry DOI: 10.7270/Q2B85CZG
More data for this
Ligand-Target Pair
Leukotriene A-4 hydrolase


(Homo sapiens (Human))
BDBM50575479
PNG
(CHEMBL4878813)
Show SMILES N[C@H](CC(O)=O)Cn1nnc(n1)-c1ccc(Oc2ccc(F)cc2)cc1 |r|
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TBA

Assay Description
Inhibition of recombinant full length N-terminal His6-tagged LTA4H (unknown origin) expressed in Escherichia coli BL21 DE3 cells at enzyme concentrat...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01955
BindingDB Entry DOI: 10.7270/Q2B85CZG
More data for this
Ligand-Target Pair
Leukotriene A-4 hydrolase


(Homo sapiens (Human))
BDBM50575478
PNG
(CHEMBL4858542)
Show SMILES N[C@H](CC(O)=O)Cn1nnc(n1)-c1ccc(Oc2ccc(Cl)cc2)cc1 |r|
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n/an/a<3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant full length N-terminal His6-tagged LTA4H (unknown origin) expressed in Escherichia coli BL21 DE3 cells at enzyme concentrat...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01955
BindingDB Entry DOI: 10.7270/Q2B85CZG
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Leukotriene A-4 hydrolase


(Homo sapiens (Human))
BDBM50575477
PNG
(CHEMBL4859847)
Show SMILES N[C@@H](CC(O)=O)Cn1nnc(n1)-c1ccc(Oc2ccc(Cl)cc2)cc1 |r|
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TBA

Assay Description
Inhibition of recombinant full length N-terminal His6-tagged LTA4H (unknown origin) expressed in Escherichia coli BL21 DE3 cells at enzyme concentrat...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01955
BindingDB Entry DOI: 10.7270/Q2B85CZG
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50260350
PNG
(CHEMBL4078089)
Show SMILES CC(C)N1CCN(CC#Cc2ccc(CN(CC(C)(C)C)c3ccnc(n3)C#N)cc2)CC1
Show InChI InChI=1S/C27H36N6/c1-22(2)32-17-15-31(16-18-32)14-6-7-23-8-10-24(11-9-23)20-33(21-27(3,4)5)26-12-13-29-25(19-28)30-26/h8-13,22H,14-18,20-21H2,1-5H3
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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 cathepsin K


Bioorg Med Chem 25: 4512-4525 (2017)


Article DOI: 10.1016/j.bmc.2017.06.050
BindingDB Entry DOI: 10.7270/Q2NS0XB3
More data for this
Ligand-Target Pair
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
Leukotriene A-4 hydrolase


(Homo sapiens (Human))
BDBM50575484
PNG
(CHEMBL4847272)
Show SMILES N[C@H](CC(O)=O)Cn1nnc(n1)-c1ccc(Oc2ccc(cc2)-c2ncco2)cc1 |r|
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n/an/a 3.10n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant full length N-terminal His6-tagged LTA4H (unknown origin) expressed in Escherichia coli BL21 DE3 cells at enzyme concentrat...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01955
BindingDB Entry DOI: 10.7270/Q2B85CZG
More data for this
Ligand-Target Pair
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