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Compile Data Set for Download or QSAR

Found 59 hits from Deltagen Research Laboratories   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Poly [ADP-ribose] polymerase 1


(Homo sapiens (human))
BDBM27700
PNG
(3,5-dimethyl-4,5,7-triazatricyclo[7.4.0.0^{2,6}]tr...)
Show SMILES Cc1nn(C)c2[nH]c(=O)c3CCCCc3c12
Show InChI InChI=1S/C12H15N3O/c1-7-10-8-5-3-4-6-9(8)12(16)13-11(10)15(2)14-7/h3-6H2,1-2H3,(H,13,16)
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n/an/a 2.20n/an/an/an/a8.023



Deltagen Research Laboratories



Assay Description
To assess the inhibitory activity of novel inhibitors, the PARP-1 enzyme assay was carried out in reaction mixture consisting of Escherichia coli str...


Bioorg Med Chem Lett 18: 5126-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.091
BindingDB Entry DOI: 10.7270/Q29S1PCX
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (human))
BDBM27685
PNG
(2-{4-[(dimethylamino)methyl]phenyl}-3,10-diazatric...)
Show SMILES CN(C)Cc1ccc(cc1)-c1[nH]c2cccc3C(=O)NCCc1c23
Show InChI InChI=1S/C20H21N3O/c1-23(2)12-13-6-8-14(9-7-13)19-15-10-11-21-20(24)16-4-3-5-17(22-19)18(15)16/h3-9,22H,10-12H2,1-2H3,(H,21,24)
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n/an/a 5n/an/an/an/a8.023



Deltagen Research Laboratories



Assay Description
To assess the inhibitory activity of novel inhibitors, the PARP-1 enzyme assay was carried out in reaction mixture consisting of Escherichia coli str...


Bioorg Med Chem Lett 18: 5126-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.091
BindingDB Entry DOI: 10.7270/Q29S1PCX
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (human))
BDBM27702
PNG
(5-methyl-3-(thiophen-2-yl)-4,5,7-triazatricyclo[7....)
Show SMILES Cn1nc(-c2cccs2)c2c3CCCCc3c(=O)[nH]c12
Show InChI InChI=1S/C15H15N3OS/c1-18-14-12(13(17-18)11-7-4-8-20-11)9-5-2-3-6-10(9)15(19)16-14/h4,7-8H,2-3,5-6H2,1H3,(H,16,19)
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n/an/a 6.90n/an/an/an/a8.023



Deltagen Research Laboratories



Assay Description
To assess the inhibitory activity of novel inhibitors, the PARP-1 enzyme assay was carried out in reaction mixture consisting of Escherichia coli str...


Bioorg Med Chem Lett 18: 5126-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.091
BindingDB Entry DOI: 10.7270/Q29S1PCX
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (human))
BDBM27701
PNG
(5-methyl-3-phenyl-4,5,7-triazatricyclo[7.4.0.0^{2,...)
Show SMILES Cn1nc(-c2ccccc2)c2c3CCCCc3c(=O)[nH]c12
Show InChI InChI=1S/C17H17N3O/c1-20-16-14(15(19-20)11-7-3-2-4-8-11)12-9-5-6-10-13(12)17(21)18-16/h2-4,7-8H,5-6,9-10H2,1H3,(H,18,21)
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n/an/a 7.30n/an/an/an/a8.023



Deltagen Research Laboratories



Assay Description
To assess the inhibitory activity of novel inhibitors, the PARP-1 enzyme assay was carried out in reaction mixture consisting of Escherichia coli str...


Bioorg Med Chem Lett 18: 5126-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.091
BindingDB Entry DOI: 10.7270/Q29S1PCX
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (human))
BDBM27497
PNG
(2-(dimethylamino)-N-(6-oxo-5,6-dihydrophenanthridi...)
Show SMILES CN(C)CC(=O)Nc1ccc2[nH]c(=O)c3ccccc3c2c1
Show InChI InChI=1S/C17H17N3O2/c1-20(2)10-16(21)18-11-7-8-15-14(9-11)12-5-3-4-6-13(12)17(22)19-15/h3-9H,10H2,1-2H3,(H,18,21)(H,19,22)
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n/an/a 20n/an/an/an/a8.023



Deltagen Research Laboratories



Assay Description
To assess the inhibitory activity of novel inhibitors, the PARP-1 enzyme assay was carried out in reaction mixture consisting of Escherichia coli str...


Bioorg Med Chem Lett 18: 5126-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.091
BindingDB Entry DOI: 10.7270/Q29S1PCX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Poly [ADP-ribose] polymerase 1


(Homo sapiens (human))
BDBM27694
PNG
(3,5-dimethyl-4,5,7-triazatricyclo[7.3.0.0^{2,6}]do...)
Show SMILES Cc1nn(C)c2[nH]c(=O)c3CCCc3c12
Show InChI InChI=1S/C11H13N3O/c1-6-9-7-4-3-5-8(7)11(15)12-10(9)14(2)13-6/h3-5H2,1-2H3,(H,12,15)
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n/an/a 29.8n/an/an/an/a8.023



Deltagen Research Laboratories



Assay Description
To assess the inhibitory activity of novel inhibitors, the PARP-1 enzyme assay was carried out in reaction mixture consisting of Escherichia coli str...


Bioorg Med Chem Lett 18: 5126-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.091
BindingDB Entry DOI: 10.7270/Q29S1PCX
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (human))
BDBM27684
PNG
(2-(4-methoxyphenyl)-1H-1,3-benzodiazole-4-carboxam...)
Show SMILES COc1ccc(cc1)-c1nc2c(cccc2[nH]1)C(N)=O
Show InChI InChI=1S/C15H13N3O2/c1-20-10-7-5-9(6-8-10)15-17-12-4-2-3-11(14(16)19)13(12)18-15/h2-8H,1H3,(H2,16,19)(H,17,18)
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n/an/a 60n/an/an/an/a8.023



Deltagen Research Laboratories



Assay Description
To assess the inhibitory activity of novel inhibitors, the PARP-1 enzyme assay was carried out in reaction mixture consisting of Escherichia coli str...


Bioorg Med Chem Lett 18: 5126-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.091
BindingDB Entry DOI: 10.7270/Q29S1PCX
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (human))
BDBM27689
PNG
(3,5-dimethyl-11-thia-4,5,7-triazatricyclo[7.3.0.0^...)
Show SMILES Cc1nn(C)c2[nH]c(=O)c3CSCc3c12
Show InChI InChI=1S/C10H11N3OS/c1-5-8-6-3-15-4-7(6)10(14)11-9(8)13(2)12-5/h3-4H2,1-2H3,(H,11,14)
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n/an/a 92.7n/an/an/an/a8.023



Deltagen Research Laboratories



Assay Description
To assess the inhibitory activity of novel inhibitors, the PARP-1 enzyme assay was carried out in reaction mixture consisting of Escherichia coli str...


Bioorg Med Chem Lett 18: 5126-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.091
BindingDB Entry DOI: 10.7270/Q29S1PCX
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (human))
BDBM27695
PNG
(5-methyl-3-phenyl-4,5,7-triazatricyclo[7.3.0.0^{2,...)
Show SMILES Cn1nc(-c2ccccc2)c2c3CCCc3c(=O)[nH]c12
Show InChI InChI=1S/C16H15N3O/c1-19-15-13(11-8-5-9-12(11)16(20)17-15)14(18-19)10-6-3-2-4-7-10/h2-4,6-7H,5,8-9H2,1H3,(H,17,20)
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n/an/a 106n/an/an/an/a8.023



Deltagen Research Laboratories



Assay Description
To assess the inhibitory activity of novel inhibitors, the PARP-1 enzyme assay was carried out in reaction mixture consisting of Escherichia coli str...


Bioorg Med Chem Lett 18: 5126-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.091
BindingDB Entry DOI: 10.7270/Q29S1PCX
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (human))
BDBM27690
PNG
(5-methyl-3-phenyl-11-thia-4,5,7-triazatricyclo[7.3...)
Show SMILES Cn1nc(-c2ccccc2)c2c3CSCc3c(=O)[nH]c12
Show InChI InChI=1S/C15H13N3OS/c1-18-14-12(10-7-20-8-11(10)15(19)16-14)13(17-18)9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,16,19)
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n/an/a 110n/an/an/an/a8.023



Deltagen Research Laboratories



Assay Description
To assess the inhibitory activity of novel inhibitors, the PARP-1 enzyme assay was carried out in reaction mixture consisting of Escherichia coli str...


Bioorg Med Chem Lett 18: 5126-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.091
BindingDB Entry DOI: 10.7270/Q29S1PCX
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (human))
BDBM27696
PNG
(5-methyl-3-(thiophen-2-yl)-4,5,7-triazatricyclo[7....)
Show SMILES Cn1nc(-c2cccs2)c2c3CCCc3c(=O)[nH]c12
Show InChI InChI=1S/C14H13N3OS/c1-17-13-11(12(16-17)10-6-3-7-19-10)8-4-2-5-9(8)14(18)15-13/h3,6-7H,2,4-5H2,1H3,(H,15,18)
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n/an/a 149n/an/an/an/a8.023



Deltagen Research Laboratories



Assay Description
To assess the inhibitory activity of novel inhibitors, the PARP-1 enzyme assay was carried out in reaction mixture consisting of Escherichia coli str...


Bioorg Med Chem Lett 18: 5126-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.091
BindingDB Entry DOI: 10.7270/Q29S1PCX
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (human))
BDBM27682
PNG
(5-methyl-1,2,3,4-tetrahydroisoquinolin-1-one | CHE...)
Show SMILES Cc1cccc2C(=O)NCCc12
Show InChI InChI=1S/C10H11NO/c1-7-3-2-4-9-8(7)5-6-11-10(9)12/h2-4H,5-6H2,1H3,(H,11,12)
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n/an/a 160n/an/an/an/a8.023



Deltagen Research Laboratories



Assay Description
To assess the inhibitory activity of novel inhibitors, the PARP-1 enzyme assay was carried out in reaction mixture consisting of Escherichia coli str...


Bioorg Med Chem Lett 18: 5126-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.091
BindingDB Entry DOI: 10.7270/Q29S1PCX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50236430
PNG
((R)-N-(2-(1-(4-chlorobenzyl)pyrrolidin-3-ylamino)-...)
Show SMILES FC(F)(F)c1cccc(c1)C(=O)NCC(=O)N[C@@H]1CCN(Cc2ccc(Cl)cc2)C1
Show InChI InChI=1S/C21H21ClF3N3O2/c22-17-6-4-14(5-7-17)12-28-9-8-18(13-28)27-19(29)11-26-20(30)15-2-1-3-16(10-15)21(23,24)25/h1-7,10,18H,8-9,11-13H2,(H,26,30)(H,27,29)/t18-/m1/s1
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n/an/a 180n/an/an/an/an/an/a



Deltagen Research Laboratories

Curated by ChEMBL


Assay Description
Concentration required to inhibit [125I]-MCP-1 binding to Chemokine receptor 2B


Bioorg Med Chem Lett 14: 5413-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.009
BindingDB Entry DOI: 10.7270/Q2W958PZ
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50153950
PNG
(CHEMBL365681 | N-{[(R)-1-(4-Chloro-benzyl)-pyrroli...)
Show SMILES FC(F)(F)c1cccc(c1)C(=O)NCC(=O)NC1CCN(Cc2ccc(Cl)cc2)C1
Show InChI InChI=1S/C21H21ClF3N3O2/c22-17-6-4-14(5-7-17)12-28-9-8-18(13-28)27-19(29)11-26-20(30)15-2-1-3-16(10-15)21(23,24)25/h1-7,10,18H,8-9,11-13H2,(H,26,30)(H,27,29)
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Deltagen Research Laboratories

Curated by ChEMBL


Assay Description
Concentration required to inhibit [125I]-MCP-1 binding to Chemokine receptor 2B


Bioorg Med Chem Lett 14: 5413-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.009
BindingDB Entry DOI: 10.7270/Q2W958PZ
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (human))
BDBM27691
PNG
(5-methyl-3-(thiophen-2-yl)-11-thia-4,5,7-triazatri...)
Show SMILES Cn1nc(-c2cccs2)c2c3CSCc3c(=O)[nH]c12
Show InChI InChI=1S/C13H11N3OS2/c1-16-12-10(11(15-16)9-3-2-4-19-9)7-5-18-6-8(7)13(17)14-12/h2-4H,5-6H2,1H3,(H,14,17)
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n/an/a 428n/an/an/an/a8.023



Deltagen Research Laboratories



Assay Description
To assess the inhibitory activity of novel inhibitors, the PARP-1 enzyme assay was carried out in reaction mixture consisting of Escherichia coli str...


Bioorg Med Chem Lett 18: 5126-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.091
BindingDB Entry DOI: 10.7270/Q29S1PCX
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (human))
BDBM27697
PNG
(5-tert-butyl-3-methyl-4,5,7-triazatricyclo[7.3.0.0...)
Show SMILES Cc1nn(c2[nH]c(=O)c3CCCc3c12)C(C)(C)C
Show InChI InChI=1S/C14H19N3O/c1-8-11-9-6-5-7-10(9)13(18)15-12(11)17(16-8)14(2,3)4/h5-7H2,1-4H3,(H,15,18)
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n/an/a 519n/an/an/an/a8.023



Deltagen Research Laboratories



Assay Description
To assess the inhibitory activity of novel inhibitors, the PARP-1 enzyme assay was carried out in reaction mixture consisting of Escherichia coli str...


Bioorg Med Chem Lett 18: 5126-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.091
BindingDB Entry DOI: 10.7270/Q29S1PCX
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50409950
PNG
(CHEMBL2096788)
Show SMILES FC(F)(F)c1cccc(c1)C(=O)NCC(=O)NC[C@H]1CCCN1Cc1ccc(Cl)cc1
Show InChI InChI=1S/C22H23ClF3N3O2/c23-18-8-6-15(7-9-18)14-29-10-2-5-19(29)12-27-20(30)13-28-21(31)16-3-1-4-17(11-16)22(24,25)26/h1,3-4,6-9,11,19H,2,5,10,12-14H2,(H,27,30)(H,28,31)/t19-/m1/s1
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Curated by ChEMBL


Assay Description
Concentration required to inhibit [125I]-MCP-1 binding to Chemokine receptor 2B


Bioorg Med Chem Lett 14: 5413-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.009
BindingDB Entry DOI: 10.7270/Q2W958PZ
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50153938
PNG
(CHEMBL181432 | N-{[1-(4-Chloro-benzyl)-piperidin-3...)
Show SMILES FC(F)(F)c1cccc(c1)C(=O)NCC(=O)NC1CCCN(Cc2ccc(Cl)cc2)C1
Show InChI InChI=1S/C22H23ClF3N3O2/c23-18-8-6-15(7-9-18)13-29-10-2-5-19(14-29)28-20(30)12-27-21(31)16-3-1-4-17(11-16)22(24,25)26/h1,3-4,6-9,11,19H,2,5,10,12-14H2,(H,27,31)(H,28,30)
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Curated by ChEMBL


Assay Description
Concentration required to inhibit [125I]-MCP-1 binding to Chemokine receptor 2B


Bioorg Med Chem Lett 14: 5413-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.009
BindingDB Entry DOI: 10.7270/Q2W958PZ
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50153942
PNG
(CHEMBL435499 | N-({[1-(4-Chloro-benzyl)-piperidin-...)
Show SMILES FC(F)(F)c1cccc(c1)C(=O)NCC(=O)NCC1CCN(Cc2ccc(Cl)cc2)CC1
Show InChI InChI=1S/C23H25ClF3N3O2/c24-20-6-4-17(5-7-20)15-30-10-8-16(9-11-30)13-28-21(31)14-29-22(32)18-2-1-3-19(12-18)23(25,26)27/h1-7,12,16H,8-11,13-15H2,(H,28,31)(H,29,32)
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Deltagen Research Laboratories

Curated by ChEMBL


Assay Description
Concentration required to inhibit [125I]-MCP-1 binding to Chemokine receptor 2B


Bioorg Med Chem Lett 14: 5413-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.009
BindingDB Entry DOI: 10.7270/Q2W958PZ
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50153917
PNG
(3-{1-Hydroxy-3-[4-(4-methanesulfonyl-benzyl)-[1,4]...)
Show SMILES CS(=O)(=O)c1ccc(CN2CCCN(CCC(O)(c3ccccc3)c3cccc(O)c3)CC2)cc1
Show InChI InChI=1S/C28H34N2O4S/c1-35(33,34)27-13-11-23(12-14-27)22-30-17-6-16-29(19-20-30)18-15-28(32,24-7-3-2-4-8-24)25-9-5-10-26(31)21-25/h2-5,7-14,21,31-32H,6,15-20,22H2,1H3
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Deltagen Research Laboratories

Curated by ChEMBL


Assay Description
Concentration required to inhibit [125I]-MCP-1 binding to Chemokine receptor 2B


Bioorg Med Chem Lett 14: 5413-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.009
BindingDB Entry DOI: 10.7270/Q2W958PZ
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50409951
PNG
(CHEMBL2096789)
Show SMILES FC(F)(F)c1cccc(c1)C(=O)NCC(=O)N[C@H]1CCN(Cc2ccc(Cl)cc2)C1
Show InChI InChI=1S/C21H21ClF3N3O2/c22-17-6-4-14(5-7-17)12-28-9-8-18(13-28)27-19(29)11-26-20(30)15-2-1-3-16(10-15)21(23,24)25/h1-7,10,18H,8-9,11-13H2,(H,26,30)(H,27,29)/t18-/m0/s1
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n/an/a 1.20E+3n/an/an/an/an/an/a



Deltagen Research Laboratories

Curated by ChEMBL


Assay Description
Concentration required to inhibit [125I]-MCP-1 binding to Chemokine receptor 2B


Bioorg Med Chem Lett 14: 5413-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.009
BindingDB Entry DOI: 10.7270/Q2W958PZ
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (human))
BDBM27692
PNG
(5-tert-butyl-3-methyl-11-thia-4,5,7-triazatricyclo...)
Show SMILES Cc1nn(c2[nH]c(=O)c3CSCc3c12)C(C)(C)C
Show InChI InChI=1S/C13H17N3OS/c1-7-10-8-5-18-6-9(8)12(17)14-11(10)16(15-7)13(2,3)4/h5-6H2,1-4H3,(H,14,17)
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n/an/a 1.84E+3n/an/an/an/a8.023



Deltagen Research Laboratories



Assay Description
To assess the inhibitory activity of novel inhibitors, the PARP-1 enzyme assay was carried out in reaction mixture consisting of Escherichia coli str...


Bioorg Med Chem Lett 18: 5126-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.091
BindingDB Entry DOI: 10.7270/Q29S1PCX
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50153945
PNG
(CHEMBL365854 | N-({[1-(4-Chloro-benzyl)-pyrrolidin...)
Show SMILES FC(F)(F)c1cccc(c1)C(=O)NCC(=O)NCC1CCCN1Cc1ccc(Cl)cc1
Show InChI InChI=1S/C22H23ClF3N3O2/c23-18-8-6-15(7-9-18)14-29-10-2-5-19(29)12-27-20(30)13-28-21(31)16-3-1-4-17(11-16)22(24,25)26/h1,3-4,6-9,11,19H,2,5,10,12-14H2,(H,27,30)(H,28,31)
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n/an/a 2.30E+3n/an/an/an/an/an/a



Deltagen Research Laboratories

Curated by ChEMBL


Assay Description
Concentration required to inhibit [125I]-MCP-1 binding to Chemokine receptor 2B


Bioorg Med Chem Lett 14: 5413-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.009
BindingDB Entry DOI: 10.7270/Q2W958PZ
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50409950
PNG
(CHEMBL2096788)
Show SMILES FC(F)(F)c1cccc(c1)C(=O)NCC(=O)NC[C@H]1CCCN1Cc1ccc(Cl)cc1
Show InChI InChI=1S/C22H23ClF3N3O2/c23-18-8-6-15(7-9-18)14-29-10-2-5-19(29)12-27-20(30)13-28-21(31)16-3-1-4-17(11-16)22(24,25)26/h1,3-4,6-9,11,19H,2,5,10,12-14H2,(H,27,30)(H,28,31)/t19-/m1/s1
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n/an/a 3.10E+3n/an/an/an/an/an/a



Deltagen Research Laboratories

Curated by ChEMBL


Assay Description
Concentration required to inhibit [125I]-MCP-1 binding to Chemokine receptor 2B


Bioorg Med Chem Lett 14: 5413-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.009
BindingDB Entry DOI: 10.7270/Q2W958PZ
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50153940
PNG
(CHEMBL187469 | N-({[1-(4-Chloro-benzyl)-piperidin-...)
Show SMILES Cc1cccc(c1)C(=O)NCC(=O)NCC1CCN(Cc2ccc(Cl)cc2)CC1
Show InChI InChI=1S/C23H28ClN3O2/c1-17-3-2-4-20(13-17)23(29)26-15-22(28)25-14-18-9-11-27(12-10-18)16-19-5-7-21(24)8-6-19/h2-8,13,18H,9-12,14-16H2,1H3,(H,25,28)(H,26,29)
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n/an/a 5.50E+3n/an/an/an/an/an/a



Deltagen Research Laboratories

Curated by ChEMBL


Assay Description
Concentration required to inhibit [125I]-MCP-1 binding to Chemokine receptor 2B


Bioorg Med Chem Lett 14: 5413-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.009
BindingDB Entry DOI: 10.7270/Q2W958PZ
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50153955
PNG
(CHEMBL363908 | N-{[1-(4-Chloro-benzyl)-pyrrolidin-...)
Show SMILES Cc1cccc(c1)C(=O)NCC(=O)NC1CCN(Cc2ccc(Cl)cc2)C1
Show InChI InChI=1S/C21H24ClN3O2/c1-15-3-2-4-17(11-15)21(27)23-12-20(26)24-19-9-10-25(14-19)13-16-5-7-18(22)8-6-16/h2-8,11,19H,9-10,12-14H2,1H3,(H,23,27)(H,24,26)
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n/an/a 6.90E+3n/an/an/an/an/an/a



Deltagen Research Laboratories

Curated by ChEMBL


Assay Description
Concentration required to inhibit [125I]-MCP-1 binding to Chemokine receptor 2B


Bioorg Med Chem Lett 14: 5413-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.009
BindingDB Entry DOI: 10.7270/Q2W958PZ
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (human))
BDBM27687
PNG
(4,6-dimethyl-2,4,5-triazatricyclo[7.3.0.0^{3,7}]do...)
Show SMILES Cc1nn(C)c2nc3CCCc3c(O)c12
Show InChI InChI=1S/C11H13N3O/c1-6-9-10(15)7-4-3-5-8(7)12-11(9)14(2)13-6/h3-5H2,1-2H3,(H,12,15)
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n/an/a 7.00E+3n/an/an/an/a8.023



Deltagen Research Laboratories



Assay Description
To assess the inhibitory activity of novel inhibitors, the PARP-1 enzyme assay was carried out in reaction mixture consisting of Escherichia coli str...


Bioorg Med Chem Lett 18: 5126-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.091
BindingDB Entry DOI: 10.7270/Q29S1PCX
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50153926
PNG
(4-Methyl-thiophene-2-carboxylic acid N''-{2-[4-(4-...)
Show SMILES Cc1csc(c1)C(=O)NNC(=O)CN1CCCN(Cc2ccc(Cl)cc2)CC1
Show InChI InChI=1S/C20H25ClN4O2S/c1-15-11-18(28-14-15)20(27)23-22-19(26)13-25-8-2-7-24(9-10-25)12-16-3-5-17(21)6-4-16/h3-6,11,14H,2,7-10,12-13H2,1H3,(H,22,26)(H,23,27)
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n/an/a 7.40E+3n/an/an/an/an/an/a



Deltagen Research Laboratories

Curated by ChEMBL


Assay Description
Concentration required to inhibit [125I]-MCP-1 binding to Chemokine receptor 2B


Bioorg Med Chem Lett 14: 5413-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.009
BindingDB Entry DOI: 10.7270/Q2W958PZ
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50153954
PNG
(4-Methyl-thiophene-2-carboxylic acid N''-{2-[3-(4-...)
Show SMILES Cc1csc(c1)C(=O)NNC(=O)CN1CCC(C1)NCc1ccc(Cl)cc1
Show InChI InChI=1S/C19H23ClN4O2S/c1-13-8-17(27-12-13)19(26)23-22-18(25)11-24-7-6-16(10-24)21-9-14-2-4-15(20)5-3-14/h2-5,8,12,16,21H,6-7,9-11H2,1H3,(H,22,25)(H,23,26)
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n/an/a 7.80E+3n/an/an/an/an/an/a



Deltagen Research Laboratories

Curated by ChEMBL


Assay Description
Concentration required to inhibit [125I]-MCP-1 binding to Chemokine receptor 2B


Bioorg Med Chem Lett 14: 5413-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.009
BindingDB Entry DOI: 10.7270/Q2W958PZ
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (human))
BDBM27703
PNG
(3-methyl-5-phenyl-4,5,7-triazatricyclo[7.4.0.0^{2,...)
Show SMILES Cc1nn(-c2ccccc2)c2[nH]c(=O)c3CCCCc3c12
Show InChI InChI=1S/C17H17N3O/c1-11-15-13-9-5-6-10-14(13)17(21)18-16(15)20(19-11)12-7-3-2-4-8-12/h2-4,7-8H,5-6,9-10H2,1H3,(H,18,21)
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n/an/a 9.72E+3n/an/an/an/a8.023



Deltagen Research Laboratories



Assay Description
To assess the inhibitory activity of novel inhibitors, the PARP-1 enzyme assay was carried out in reaction mixture consisting of Escherichia coli str...


Bioorg Med Chem Lett 18: 5126-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.091
BindingDB Entry DOI: 10.7270/Q29S1PCX
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (human))
BDBM27698
PNG
(3-methyl-5-phenyl-4,5,7-triazatricyclo[7.3.0.0^{2,...)
Show SMILES Cc1nn(-c2ccccc2)c2[nH]c(=O)c3CCCc3c12
Show InChI InChI=1S/C16H15N3O/c1-10-14-12-8-5-9-13(12)16(20)17-15(14)19(18-10)11-6-3-2-4-7-11/h2-4,6-7H,5,8-9H2,1H3,(H,17,20)
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n/an/a>1.00E+4n/an/an/an/a8.023



Deltagen Research Laboratories



Assay Description
To assess the inhibitory activity of novel inhibitors, the PARP-1 enzyme assay was carried out in reaction mixture consisting of Escherichia coli str...


Bioorg Med Chem Lett 18: 5126-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.091
BindingDB Entry DOI: 10.7270/Q29S1PCX
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (human))
BDBM27688
PNG
(1,3-dimethyl-1H,4H,5H,6H,7H,8H,9H-pyrazolo[3,4-b]q...)
Show SMILES Cc1nn(C)c2nc3CCCCc3c(O)c12
Show InChI InChI=1S/C12H15N3O/c1-7-10-11(16)8-5-3-4-6-9(8)13-12(10)15(2)14-7/h3-6H2,1-2H3,(H,13,16)
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n/an/a>1.00E+4n/an/an/an/a8.023



Deltagen Research Laboratories



Assay Description
To assess the inhibitory activity of novel inhibitors, the PARP-1 enzyme assay was carried out in reaction mixture consisting of Escherichia coli str...


Bioorg Med Chem Lett 18: 5126-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.091
BindingDB Entry DOI: 10.7270/Q29S1PCX
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (human))
BDBM27686
PNG
(4,6-dimethyl-11-thia-2,4,5-triazatricyclo[7.3.0.0^...)
Show SMILES Cc1nn(C)c2nc3CSCc3c(O)c12
Show InChI InChI=1S/C10H11N3OS/c1-5-8-9(14)6-3-15-4-7(6)11-10(8)13(2)12-5/h3-4H2,1-2H3,(H,11,14)
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n/an/a>1.00E+4n/an/an/an/a8.023



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Assay Description
To assess the inhibitory activity of novel inhibitors, the PARP-1 enzyme assay was carried out in reaction mixture consisting of Escherichia coli str...


Bioorg Med Chem Lett 18: 5126-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.091
BindingDB Entry DOI: 10.7270/Q29S1PCX
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (human))
BDBM27699
PNG
(3,5-diphenyl-4,5,7-triazatricyclo[7.3.0.0^{2,6}]do...)
Show SMILES O=c1[nH]c2n(nc(-c3ccccc3)c2c2CCCc12)-c1ccccc1
Show InChI InChI=1S/C21H17N3O/c25-21-17-13-7-12-16(17)18-19(14-8-3-1-4-9-14)23-24(20(18)22-21)15-10-5-2-6-11-15/h1-6,8-11H,7,12-13H2,(H,22,25)
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n/an/a>1.00E+4n/an/an/an/a8.023



Deltagen Research Laboratories



Assay Description
To assess the inhibitory activity of novel inhibitors, the PARP-1 enzyme assay was carried out in reaction mixture consisting of Escherichia coli str...


Bioorg Med Chem Lett 18: 5126-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.091
BindingDB Entry DOI: 10.7270/Q29S1PCX
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (human))
BDBM27704
PNG
(3,5-diphenyl-4,5,7-triazatricyclo[7.4.0.0^{2,6}]tr...)
Show SMILES O=c1[nH]c2n(nc(-c3ccccc3)c2c2CCCCc12)-c1ccccc1
Show InChI InChI=1S/C22H19N3O/c26-22-18-14-8-7-13-17(18)19-20(15-9-3-1-4-10-15)24-25(21(19)23-22)16-11-5-2-6-12-16/h1-6,9-12H,7-8,13-14H2,(H,23,26)
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Deltagen Research Laboratories



Assay Description
To assess the inhibitory activity of novel inhibitors, the PARP-1 enzyme assay was carried out in reaction mixture consisting of Escherichia coli str...


Bioorg Med Chem Lett 18: 5126-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.091
BindingDB Entry DOI: 10.7270/Q29S1PCX
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (human))
BDBM27693
PNG
(3-methyl-5-phenyl-11-thia-4,5,7-triazatricyclo[7.3...)
Show SMILES Cc1nn(-c2ccccc2)c2[nH]c(=O)c3CSCc3c12
Show InChI InChI=1S/C15H13N3OS/c1-9-13-11-7-20-8-12(11)15(19)16-14(13)18(17-9)10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,16,19)
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Deltagen Research Laboratories



Assay Description
To assess the inhibitory activity of novel inhibitors, the PARP-1 enzyme assay was carried out in reaction mixture consisting of Escherichia coli str...


Bioorg Med Chem Lett 18: 5126-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.091
BindingDB Entry DOI: 10.7270/Q29S1PCX
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50153960
PNG
(CHEMBL183681 | N-({[1-(4-Chloro-benzyl)-piperidin-...)
Show SMILES Clc1ccc(CN2CCC(CNC(=O)CNC(=O)c3ccccc3)CC2)cc1
Show InChI InChI=1S/C22H26ClN3O2/c23-20-8-6-18(7-9-20)16-26-12-10-17(11-13-26)14-24-21(27)15-25-22(28)19-4-2-1-3-5-19/h1-9,17H,10-16H2,(H,24,27)(H,25,28)
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n/an/a 1.10E+4n/an/an/an/an/an/a



Deltagen Research Laboratories

Curated by ChEMBL


Assay Description
Concentration required to inhibit [125I]-MCP-1 binding to Chemokine receptor 2B


Bioorg Med Chem Lett 14: 5413-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.009
BindingDB Entry DOI: 10.7270/Q2W958PZ
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50153959
PNG
(5-Oxo-5-phenyl-pentanoic acid [1-(4-chloro-benzyl)...)
Show SMILES Clc1ccc(CN2CCC(C2)NC(=O)CCCC(=O)c2ccccc2)cc1
Show InChI InChI=1S/C22H25ClN2O2/c23-19-11-9-17(10-12-19)15-25-14-13-20(16-25)24-22(27)8-4-7-21(26)18-5-2-1-3-6-18/h1-3,5-6,9-12,20H,4,7-8,13-16H2,(H,24,27)
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n/an/a 1.10E+4n/an/an/an/an/an/a



Deltagen Research Laboratories

Curated by ChEMBL


Assay Description
Concentration required to inhibit [125I]-MCP-1 binding to Chemokine receptor 2B


Bioorg Med Chem Lett 14: 5413-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.009
BindingDB Entry DOI: 10.7270/Q2W958PZ
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50153952
PNG
(CHEMBL186878 | N-({[1-(4-Chloro-benzyl)-pyrrolidin...)
Show SMILES Cc1cccc(c1)C(=O)NCC(=O)NCC1CCCN1Cc1ccc(Cl)cc1
Show InChI InChI=1S/C22H26ClN3O2/c1-16-4-2-5-18(12-16)22(28)25-14-21(27)24-13-20-6-3-11-26(20)15-17-7-9-19(23)10-8-17/h2,4-5,7-10,12,20H,3,6,11,13-15H2,1H3,(H,24,27)(H,25,28)
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n/an/a 1.40E+4n/an/an/an/an/an/a



Deltagen Research Laboratories

Curated by ChEMBL


Assay Description
Concentration required to inhibit [125I]-MCP-1 binding to Chemokine receptor 2B


Bioorg Med Chem Lett 14: 5413-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.009
BindingDB Entry DOI: 10.7270/Q2W958PZ
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50153951
PNG
(CHEMBL362780 | N-{[1-(4-Chloro-benzyl)-piperidin-3...)
Show SMILES Cc1cccc(c1)C(=O)NCC(=O)NC1CCCN(Cc2ccc(Cl)cc2)C1
Show InChI InChI=1S/C22H26ClN3O2/c1-16-4-2-5-18(12-16)22(28)24-13-21(27)25-20-6-3-11-26(15-20)14-17-7-9-19(23)10-8-17/h2,4-5,7-10,12,20H,3,6,11,13-15H2,1H3,(H,24,28)(H,25,27)
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n/an/a 1.70E+4n/an/an/an/an/an/a



Deltagen Research Laboratories

Curated by ChEMBL


Assay Description
Concentration required to inhibit [125I]-MCP-1 binding to Chemokine receptor 2B


Bioorg Med Chem Lett 14: 5413-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.009
BindingDB Entry DOI: 10.7270/Q2W958PZ
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50153948
PNG
(4-Methyl-thiophene-2-carboxylic acid N''-{2-[3-(3,...)
Show SMILES Cc1csc(c1)C(=O)NNC(=O)CN1CCC(C1)NCCC(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C27H32N4O2S/c1-20-16-25(34-19-20)27(33)30-29-26(32)18-31-15-13-23(17-31)28-14-12-24(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-11,16,19,23-24,28H,12-15,17-18H2,1H3,(H,29,32)(H,30,33)
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n/an/a 1.70E+4n/an/an/an/an/an/a



Deltagen Research Laboratories

Curated by ChEMBL


Assay Description
Concentration required to inhibit [125I]-MCP-1 binding to Chemokine receptor 2B


Bioorg Med Chem Lett 14: 5413-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.009
BindingDB Entry DOI: 10.7270/Q2W958PZ
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50153943
PNG
(5-Oxo-5-phenyl-pentanoic acid [1-(4-chloro-benzyl)...)
Show SMILES Clc1ccc(CN2CCCC2CNC(=O)CCCC(=O)c2ccccc2)cc1
Show InChI InChI=1S/C23H27ClN2O2/c24-20-13-11-18(12-14-20)17-26-15-5-8-21(26)16-25-23(28)10-4-9-22(27)19-6-2-1-3-7-19/h1-3,6-7,11-14,21H,4-5,8-10,15-17H2,(H,25,28)
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n/an/a 1.90E+4n/an/an/an/an/an/a



Deltagen Research Laboratories

Curated by ChEMBL


Assay Description
Concentration required to inhibit [125I]-MCP-1 binding to Chemokine receptor 2B


Bioorg Med Chem Lett 14: 5413-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.009
BindingDB Entry DOI: 10.7270/Q2W958PZ
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50153939
PNG
(CHEMBL187237 | N-{2-[1-(4-Chloro-benzyl)-pyrrolidi...)
Show SMILES Clc1ccc(CN2CCC(C2)NC(=O)CCNC(=O)c2ccccc2)cc1
Show InChI InChI=1S/C21H24ClN3O2/c22-18-8-6-16(7-9-18)14-25-13-11-19(15-25)24-20(26)10-12-23-21(27)17-4-2-1-3-5-17/h1-9,19H,10-15H2,(H,23,27)(H,24,26)
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n/an/a 2.20E+4n/an/an/an/an/an/a



Deltagen Research Laboratories

Curated by ChEMBL


Assay Description
Concentration required to inhibit [125I]-MCP-1 binding to Chemokine receptor 2B


Bioorg Med Chem Lett 14: 5413-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.009
BindingDB Entry DOI: 10.7270/Q2W958PZ
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50153941
PNG
(4-Methyl-thiophene-2-carboxylic acid N''-(2-{2-[(3...)
Show SMILES Cc1csc(c1)C(=O)NNC(=O)CN1CCCC1CNCCC(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C28H34N4O2S/c1-21-17-26(35-20-21)28(34)31-30-27(33)19-32-16-8-13-24(32)18-29-15-14-25(22-9-4-2-5-10-22)23-11-6-3-7-12-23/h2-7,9-12,17,20,24-25,29H,8,13-16,18-19H2,1H3,(H,30,33)(H,31,34)
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n/an/a 2.60E+4n/an/an/an/an/an/a



Deltagen Research Laboratories

Curated by ChEMBL


Assay Description
Concentration required to inhibit [125I]-MCP-1 binding to Chemokine receptor 2B


Bioorg Med Chem Lett 14: 5413-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.009
BindingDB Entry DOI: 10.7270/Q2W958PZ
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50153946
PNG
(4-Methyl-thiophene-2-carboxylic acid N''-{2-[1-(3,...)
Show SMILES Cc1csc(c1)C(=O)NNC(=O)CNC1CCN(CCC(c2ccccc2)c2ccccc2)C1
Show InChI InChI=1S/C27H32N4O2S/c1-20-16-25(34-19-20)27(33)30-29-26(32)17-28-23-12-14-31(18-23)15-13-24(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-11,16,19,23-24,28H,12-15,17-18H2,1H3,(H,29,32)(H,30,33)
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n/an/a 3.30E+4n/an/an/an/an/an/a



Deltagen Research Laboratories

Curated by ChEMBL


Assay Description
Concentration required to inhibit [125I]-MCP-1 binding to Chemokine receptor 2B


Bioorg Med Chem Lett 14: 5413-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.009
BindingDB Entry DOI: 10.7270/Q2W958PZ
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50153958
PNG
(CHEMBL185283 | N-(2-{[1-(4-Chloro-benzyl)-pyrrolid...)
Show SMILES Clc1ccc(CN2CCCC2CNC(=O)CCNC(=O)c2ccccc2)cc1
Show InChI InChI=1S/C22H26ClN3O2/c23-19-10-8-17(9-11-19)16-26-14-4-7-20(26)15-25-21(27)12-13-24-22(28)18-5-2-1-3-6-18/h1-3,5-6,8-11,20H,4,7,12-16H2,(H,24,28)(H,25,27)
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n/an/a 4.00E+4n/an/an/an/an/an/a



Deltagen Research Laboratories

Curated by ChEMBL


Assay Description
Concentration required to inhibit [125I]-MCP-1 binding to Chemokine receptor 2B


Bioorg Med Chem Lett 14: 5413-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.009
BindingDB Entry DOI: 10.7270/Q2W958PZ
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50153949
PNG
(4-Methyl-thiophene-2-carboxylic acid N''-{2-[1-(4-...)
Show SMILES Cc1csc(c1)C(=O)NNC(=O)CNC1CCN(Cc2ccc(Cl)cc2)C1
Show InChI InChI=1S/C19H23ClN4O2S/c1-13-8-17(27-12-13)19(26)23-22-18(25)9-21-16-6-7-24(11-16)10-14-2-4-15(20)5-3-14/h2-5,8,12,16,21H,6-7,9-11H2,1H3,(H,22,25)(H,23,26)
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n/an/a 4.10E+4n/an/an/an/an/an/a



Deltagen Research Laboratories

Curated by ChEMBL


Assay Description
Concentration required to inhibit [125I]-MCP-1 binding to Chemokine receptor 2B


Bioorg Med Chem Lett 14: 5413-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.009
BindingDB Entry DOI: 10.7270/Q2W958PZ
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50153944
PNG
(CHEMBL188170 | N-{[1-(4-Chloro-benzyl)-pyrrolidin-...)
Show SMILES Clc1ccc(CN2CCC(C2)NC(=O)CNC(=O)c2ccccc2)cc1
Show InChI InChI=1S/C20H22ClN3O2/c21-17-8-6-15(7-9-17)13-24-11-10-18(14-24)23-19(25)12-22-20(26)16-4-2-1-3-5-16/h1-9,18H,10-14H2,(H,22,26)(H,23,25)
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n/an/a 4.20E+4n/an/an/an/an/an/a



Deltagen Research Laboratories

Curated by ChEMBL


Assay Description
Concentration required to inhibit [125I]-MCP-1 binding to Chemokine receptor 2B


Bioorg Med Chem Lett 14: 5413-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.009
BindingDB Entry DOI: 10.7270/Q2W958PZ
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50153957
PNG
(5-Oxo-5-phenyl-pentanoic acid [1-(4-chloro-benzyl)...)
Show SMILES Clc1ccc(CN2CCC(CNC(=O)CCCC(=O)c3ccccc3)CC2)cc1
Show InChI InChI=1S/C24H29ClN2O2/c25-22-11-9-20(10-12-22)18-27-15-13-19(14-16-27)17-26-24(29)8-4-7-23(28)21-5-2-1-3-6-21/h1-3,5-6,9-12,19H,4,7-8,13-18H2,(H,26,29)
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n/an/a 5.00E+4n/an/an/an/an/an/a



Deltagen Research Laboratories

Curated by ChEMBL


Assay Description
Concentration required to inhibit [125I]-MCP-1 binding to Chemokine receptor 2B


Bioorg Med Chem Lett 14: 5413-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.009
BindingDB Entry DOI: 10.7270/Q2W958PZ
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50153956
PNG
(CHEMBL185190 | N-(2-{[1-(4-Chloro-benzyl)-piperidi...)
Show SMILES Clc1ccc(CN2CCC(CNC(=O)CCNC(=O)c3ccccc3)CC2)cc1
Show InChI InChI=1S/C23H28ClN3O2/c24-21-8-6-19(7-9-21)17-27-14-11-18(12-15-27)16-26-22(28)10-13-25-23(29)20-4-2-1-3-5-20/h1-9,18H,10-17H2,(H,25,29)(H,26,28)
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n/an/a 6.40E+4n/an/an/an/an/an/a



Deltagen Research Laboratories

Curated by ChEMBL


Assay Description
Concentration required to inhibit [125I]-MCP-1 binding to Chemokine receptor 2B


Bioorg Med Chem Lett 14: 5413-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.009
BindingDB Entry DOI: 10.7270/Q2W958PZ
More data for this
Ligand-Target Pair
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