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PubMed code 20708929

Compile data set for download or QSAR
Found 13 hits of Enzyme Inhibition Constant Data   
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
C-C chemokine receptor type 1


(Homo sapiens (Human))
BDBM50325723
PNG
((R)-2-(4-(4-chlorobenzyl)-5-methyl-4H-1,2,4-triazo...)
Show SMILES Cc1nnc([C@H]2CCCN2C(=O)Nc2ccc(cc2)C(F)(F)F)n1Cc1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C22H21ClF3N5O/c1-14-28-29-20(31(14)13-15-4-8-17(23)9-5-15)19-3-2-12-30(19)21(32)27-18-10-6-16(7-11-18)22(24,25)26/h4-11,19H,2-3,12-13H2,1H3,(H,27,32)/t19-/m1/s1
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n/an/a 2.90n/an/an/an/an/an/a



Ligand Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at CCR1 in human THP1 cells assessed as inhibition of CCL3-induced chemotaxis after 3 hrs


Bioorg Med Chem Lett 20: 5477-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.082
BindingDB Entry DOI: 10.7270/Q2319W3D
More data for this
Ligand-Target Pair
C-C chemokine receptor type 1


(Homo sapiens (Human))
BDBM50325722
PNG
((R)-2-(4-(4-chlorobenzyl)-4H-1,2,4-triazol-3-yl)-N...)
Show SMILES FC(F)(F)c1ccc(NC(=O)N2CCC[C@@H]2c2nncn2Cc2ccc(Cl)cc2)cc1 |r|
Show InChI InChI=1S/C21H19ClF3N5O/c22-16-7-3-14(4-8-16)12-29-13-26-28-19(29)18-2-1-11-30(18)20(31)27-17-9-5-15(6-10-17)21(23,24)25/h3-10,13,18H,1-2,11-12H2,(H,27,31)/t18-/m1/s1
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n/an/a 4n/an/an/an/an/an/a



Ligand Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at CCR1 in human THP1 cells assessed as inhibition of CCL3-induced chemotaxis after 3 hrs


Bioorg Med Chem Lett 20: 5477-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.082
BindingDB Entry DOI: 10.7270/Q2319W3D
More data for this
Ligand-Target Pair
C-C chemokine receptor type 1


(Homo sapiens (Human))
BDBM50325719
PNG
((R)-2-(1-(4-chlorobenzyl)-1H-tetrazol-5-yl)-N-(4-(...)
Show SMILES FC(F)(F)c1ccc(NC(=O)N2CCC[C@@H]2c2nnnn2Cc2ccc(Cl)cc2)cc1 |r|
Show InChI InChI=1S/C20H18ClF3N6O/c21-15-7-3-13(4-8-15)12-30-18(26-27-28-30)17-2-1-11-29(17)19(31)25-16-9-5-14(6-10-16)20(22,23)24/h3-10,17H,1-2,11-12H2,(H,25,31)/t17-/m1/s1
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n/an/a 6.5n/an/an/an/an/an/a



Ligand Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at CCR1 in human THP1 cells assessed as inhibition of CCL3-induced chemotaxis after 3 hrs


Bioorg Med Chem Lett 20: 5477-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.082
BindingDB Entry DOI: 10.7270/Q2319W3D
More data for this
Ligand-Target Pair
C-C chemokine receptor type 1


(Homo sapiens (Human))
BDBM50325718
PNG
(2-(1-(4-chlorobenzyl)-1H-imidazol-2-yl)-N-(4-(trif...)
Show SMILES FC(F)(F)c1ccc(NC(=O)N2CCCC2c2nccn2Cc2ccc(Cl)cc2)cc1
Show InChI InChI=1S/C22H20ClF3N4O/c23-17-7-3-15(4-8-17)14-29-13-11-27-20(29)19-2-1-12-30(19)21(31)28-18-9-5-16(6-10-18)22(24,25)26/h3-11,13,19H,1-2,12,14H2,(H,28,31)
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n/an/a 16n/an/an/an/an/an/a



Ligand Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at CCR1 in human THP1 cells assessed as inhibition of CCL3-induced chemotaxis after 3 hrs


Bioorg Med Chem Lett 20: 5477-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.082
BindingDB Entry DOI: 10.7270/Q2319W3D
More data for this
Ligand-Target Pair
C-C chemokine receptor type 1


(Homo sapiens (Human))
BDBM50325722
PNG
((R)-2-(4-(4-chlorobenzyl)-4H-1,2,4-triazol-3-yl)-N...)
Show SMILES FC(F)(F)c1ccc(NC(=O)N2CCC[C@@H]2c2nncn2Cc2ccc(Cl)cc2)cc1 |r|
Show InChI InChI=1S/C21H19ClF3N5O/c22-16-7-3-14(4-8-16)12-29-13-26-28-19(29)18-2-1-11-30(18)20(31)27-17-9-5-15(6-10-17)21(23,24)25/h3-10,13,18H,1-2,11-12H2,(H,27,31)/t18-/m1/s1
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n/an/a 17n/an/an/an/an/an/a



Ligand Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]-MIP1alpha from human recombinant CCR1 expressed in HEK293 cells after 4 hrs by SPA


Bioorg Med Chem Lett 20: 5477-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.082
BindingDB Entry DOI: 10.7270/Q2319W3D
More data for this
Ligand-Target Pair
C-C chemokine receptor type 1


(Homo sapiens (Human))
BDBM50325719
PNG
((R)-2-(1-(4-chlorobenzyl)-1H-tetrazol-5-yl)-N-(4-(...)
Show SMILES FC(F)(F)c1ccc(NC(=O)N2CCC[C@@H]2c2nnnn2Cc2ccc(Cl)cc2)cc1 |r|
Show InChI InChI=1S/C20H18ClF3N6O/c21-15-7-3-13(4-8-15)12-30-18(26-27-28-30)17-2-1-11-29(17)19(31)25-16-9-5-14(6-10-16)20(22,23)24/h3-10,17H,1-2,11-12H2,(H,25,31)/t17-/m1/s1
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n/an/a 20n/an/an/an/an/an/a



Ligand Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]-MIP1alpha from human recombinant CCR1 expressed in HEK293 cells after 4 hrs by SPA


Bioorg Med Chem Lett 20: 5477-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.082
BindingDB Entry DOI: 10.7270/Q2319W3D
More data for this
Ligand-Target Pair
C-C chemokine receptor type 1


(Homo sapiens (Human))
BDBM50293051
PNG
((1S)-N1-(4-chlorobenzyl)-N1-methyl-N2-(4-(trifluor...)
Show SMILES CN(Cc1ccc(Cl)cc1)C(=O)[C@H]1CCCN1C(=O)Nc1ccc(cc1)C(F)(F)F |r|
Show InChI InChI=1S/C21H21ClF3N3O2/c1-27(13-14-4-8-16(22)9-5-14)19(29)18-3-2-12-28(18)20(30)26-17-10-6-15(7-11-17)21(23,24)25/h4-11,18H,2-3,12-13H2,1H3,(H,26,30)/t18-/m1/s1
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n/an/a 22n/an/an/an/an/an/a



Ligand Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at CCR1 in human THP1 cells assessed as inhibition of CCL3-induced chemotaxis after 3 hrs


Bioorg Med Chem Lett 20: 5477-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.082
BindingDB Entry DOI: 10.7270/Q2319W3D
More data for this
Ligand-Target Pair
C-C chemokine receptor type 1


(Homo sapiens (Human))
BDBM50325720
PNG
((R)-2-(1-(4-chlorobenzyl)-1H-1,2,4-triazol-5-yl)-N...)
Show SMILES FC(F)(F)c1ccc(NC(=O)N2CCC[C@@H]2c2ncnn2Cc2ccc(Cl)cc2)cc1 |r|
Show InChI InChI=1S/C21H19ClF3N5O/c22-16-7-3-14(4-8-16)12-30-19(26-13-27-30)18-2-1-11-29(18)20(31)28-17-9-5-15(6-10-17)21(23,24)25/h3-10,13,18H,1-2,11-12H2,(H,28,31)/t18-/m1/s1
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n/an/a 22n/an/an/an/an/an/a



Ligand Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at CCR1 in human THP1 cells assessed as inhibition of CCL3-induced chemotaxis after 3 hrs


Bioorg Med Chem Lett 20: 5477-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.082
BindingDB Entry DOI: 10.7270/Q2319W3D
More data for this
Ligand-Target Pair
C-C chemokine receptor type 1


(Homo sapiens (Human))
BDBM50325720
PNG
((R)-2-(1-(4-chlorobenzyl)-1H-1,2,4-triazol-5-yl)-N...)
Show SMILES FC(F)(F)c1ccc(NC(=O)N2CCC[C@@H]2c2ncnn2Cc2ccc(Cl)cc2)cc1 |r|
Show InChI InChI=1S/C21H19ClF3N5O/c22-16-7-3-14(4-8-16)12-30-19(26-13-27-30)18-2-1-11-29(18)20(31)28-17-9-5-15(6-10-17)21(23,24)25/h3-10,13,18H,1-2,11-12H2,(H,28,31)/t18-/m1/s1
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n/an/a 32n/an/an/an/an/an/a



Ligand Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]-MIP1alpha from human recombinant CCR1 expressed in HEK293 cells after 4 hrs by SPA


Bioorg Med Chem Lett 20: 5477-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.082
BindingDB Entry DOI: 10.7270/Q2319W3D
More data for this
Ligand-Target Pair
C-C chemokine receptor type 1


(Homo sapiens (Human))
BDBM50325718
PNG
(2-(1-(4-chlorobenzyl)-1H-imidazol-2-yl)-N-(4-(trif...)
Show SMILES FC(F)(F)c1ccc(NC(=O)N2CCCC2c2nccn2Cc2ccc(Cl)cc2)cc1
Show InChI InChI=1S/C22H20ClF3N4O/c23-17-7-3-15(4-8-17)14-29-13-11-27-20(29)19-2-1-12-30(19)21(31)28-18-9-5-16(6-10-18)22(24,25)26/h3-11,13,19H,1-2,12,14H2,(H,28,31)
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n/an/a 65n/an/an/an/an/an/a



Ligand Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]-MIP1alpha from human recombinant CCR1 expressed in HEK293 cells after 4 hrs by SPA


Bioorg Med Chem Lett 20: 5477-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.082
BindingDB Entry DOI: 10.7270/Q2319W3D
More data for this
Ligand-Target Pair
C-C chemokine receptor type 1


(Homo sapiens (Human))
BDBM50325723
PNG
((R)-2-(4-(4-chlorobenzyl)-5-methyl-4H-1,2,4-triazo...)
Show SMILES Cc1nnc([C@H]2CCCN2C(=O)Nc2ccc(cc2)C(F)(F)F)n1Cc1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C22H21ClF3N5O/c1-14-28-29-20(31(14)13-15-4-8-17(23)9-5-15)19-3-2-12-30(19)21(32)27-18-10-6-16(7-11-18)22(24,25)26/h4-11,19H,2-3,12-13H2,1H3,(H,27,32)/t19-/m1/s1
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n/an/a 69n/an/an/an/an/an/a



Ligand Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]-MIP1alpha from human recombinant CCR1 expressed in HEK293 cells after 4 hrs by SPA


Bioorg Med Chem Lett 20: 5477-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.082
BindingDB Entry DOI: 10.7270/Q2319W3D
More data for this
Ligand-Target Pair
C-C chemokine receptor type 1


(Homo sapiens (Human))
BDBM50293051
PNG
((1S)-N1-(4-chlorobenzyl)-N1-methyl-N2-(4-(trifluor...)
Show SMILES CN(Cc1ccc(Cl)cc1)C(=O)[C@H]1CCCN1C(=O)Nc1ccc(cc1)C(F)(F)F |r|
Show InChI InChI=1S/C21H21ClF3N3O2/c1-27(13-14-4-8-16(22)9-5-14)19(29)18-3-2-12-28(18)20(30)26-17-10-6-15(7-11-17)21(23,24)25/h4-11,18H,2-3,12-13H2,1H3,(H,26,30)/t18-/m1/s1
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n/an/a 140n/an/an/an/an/an/a



Ligand Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]-MIP1alpha from human recombinant CCR1 expressed in HEK293 cells after 4 hrs by SPA


Bioorg Med Chem Lett 20: 5477-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.082
BindingDB Entry DOI: 10.7270/Q2319W3D
More data for this
Ligand-Target Pair
C-C chemokine receptor type 1


(Homo sapiens (Human))
BDBM50325721
PNG
((R)-2-(1-(4-chlorobenzyl)-3-methyl-1H-1,2,4-triazo...)
Show SMILES Cc1nc([C@H]2CCCN2C(=O)Nc2ccc(cc2)C(F)(F)F)n(Cc2ccc(Cl)cc2)n1 |r|
Show InChI InChI=1S/C22H21ClF3N5O/c1-14-27-20(31(29-14)13-15-4-8-17(23)9-5-15)19-3-2-12-30(19)21(32)28-18-10-6-16(7-11-18)22(24,25)26/h4-11,19H,2-3,12-13H2,1H3,(H,28,32)/t19-/m1/s1
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n/an/a 810n/an/an/an/an/an/a



Ligand Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]-MIP1alpha from human recombinant CCR1 expressed in HEK293 cells after 4 hrs by SPA


Bioorg Med Chem Lett 20: 5477-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.082
BindingDB Entry DOI: 10.7270/Q2319W3D
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%