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PubMed code 15686896

Compile data set for download or QSAR
Found 19 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 5


(Homo sapiens (Human))		BDBM50105510
PNG
(Allyl-{1-[(S)-4-(benzenesulfonyl-methyl-amino)-3-m...)
Show SMILES CN(C[C@@](C)(CCN1CCC(CC1)N(CC=C)C(=O)OCc1ccc(cc1)[N+]([O-])=O)c1ccccc1)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C34H42N4O6S/c1-4-22-37(33(39)44-26-28-15-17-31(18-16-28)38(40)41)30-19-23-36(24-20-30)25-21-34(2,29-11-7-5-8-12-29)27-35(3)45(42,43)32-13-9-6-10-14-32/h4-18,30H,1,19-27H2,2-3H3/t34-/m1/s1
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n/an/a 1n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration against human C-C chemokine receptor type 5 in CHOcells with [125I]-MIP-1 alpha radioligand

Bioorg Med Chem Lett 15: 977-82 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.044
BindingDB Entry DOI: 10.7270/Q2G44PSF
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50104235
PNG
(CHEMBL85086 | {1-[(S)-4-(Benzenesulfonyl-methyl-am...)
Show SMILES CCN(C1CCN(CC[C@H](CN(C)S(=O)(=O)c2ccccc2)c2ccccc2)CC1)C(=O)OCc1ccccc1
Show InChI InChI=1S/C32H41N3O4S/c1-3-35(32(36)39-26-27-13-7-4-8-14-27)30-20-23-34(24-21-30)22-19-29(28-15-9-5-10-16-28)25-33(2)40(37,38)31-17-11-6-12-18-31/h4-18,29-30H,3,19-26H2,1-2H3/t29-/m1/s1
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n/an/a 2n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration against human C-C chemokine receptor type 5 in CHOcells with [125I]-MIP-1 alpha radioligand

Bioorg Med Chem Lett 15: 977-82 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.044
BindingDB Entry DOI: 10.7270/Q2G44PSF
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50160674
PNG
(5-[4-(Benzenesulfonyl-methyl-amino)-3-methyl-3-phe...)
Show SMILES CN(CC(C)(CCN1CCC2C(CCN2C(=O)OC(C)(C)C)C1)c1ccccc1)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C30H43N3O4S/c1-29(2,3)37-28(34)33-20-16-24-22-32(19-17-27(24)33)21-18-30(4,25-12-8-6-9-13-25)23-31(5)38(35,36)26-14-10-7-11-15-26/h6-15,24,27H,16-23H2,1-5H3
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n/an/a 2n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration against human C-C chemokine receptor type 5 in CHOcells with [125I]-MIP-1 alpha radioligand

Bioorg Med Chem Lett 15: 977-82 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.044
BindingDB Entry DOI: 10.7270/Q2G44PSF
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50160678
PNG
(5-[(R)-4-(Benzenesulfonyl-methyl-amino)-3-methyl-3...)
Show SMILES CN(C[C@](C)(CCN1CCC2C(CCN2C(=O)OCc2ccc(cc2)[N+]([O-])=O)C1)c1ccccc1)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C33H40N4O6S/c1-33(28-9-5-3-6-10-28,25-34(2)44(41,42)30-11-7-4-8-12-30)19-22-35-20-18-31-27(23-35)17-21-36(31)32(38)43-24-26-13-15-29(16-14-26)37(39)40/h3-16,27,31H,17-25H2,1-2H3/t27?,31?,33-/m0/s1
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n/an/a 3.60n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration against human C-C chemokine receptor type 5 in CHOcells with [125I]-MIP-1 alpha radioligand

Bioorg Med Chem Lett 15: 977-82 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.044
BindingDB Entry DOI: 10.7270/Q2G44PSF
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50160682
PNG
(CHEMBL180274 | N-Methyl-N-{(S)-2-methyl-4-[1-(4-ni...)
Show SMILES CN(C[C@@](C)(CCN1CCC2C(CCC(=O)N2Cc2ccc(cc2)[N+]([O-])=O)C1)c1ccccc1)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C33H40N4O5S/c1-33(28-9-5-3-6-10-28,25-34(2)43(41,42)30-11-7-4-8-12-30)20-22-35-21-19-31-27(24-35)15-18-32(38)36(31)23-26-13-16-29(17-14-26)37(39)40/h3-14,16-17,27,31H,15,18-25H2,1-2H3/t27?,31?,33-/m1/s1
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n/an/a 5.30n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration against human C-C chemokine receptor type 5 in CHOcells with [125I]-MIP-1 alpha radioligand

Bioorg Med Chem Lett 15: 977-82 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.044
BindingDB Entry DOI: 10.7270/Q2G44PSF
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50160679
PNG
(CHEMBL426048 | N-Methyl-N-[(S)-2-methyl-2-phenyl-4...)
Show SMILES CN(C[C@@](C)(CCN1CCC2C(CCN2C(=O)Cc2ccccc2)C1)c1ccccc1)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C33H41N3O3S/c1-33(29-14-8-4-9-15-29,26-34(2)40(38,39)30-16-10-5-11-17-30)20-23-35-21-19-31-28(25-35)18-22-36(31)32(37)24-27-12-6-3-7-13-27/h3-17,28,31H,18-26H2,1-2H3/t28?,31?,33-/m1/s1
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n/an/a 6.40n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration against human C-C chemokine receptor type 5 in CHOcells with [125I]-MIP-1 alpha radioligand

Bioorg Med Chem Lett 15: 977-82 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.044
BindingDB Entry DOI: 10.7270/Q2G44PSF
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50160683
PNG
(5-[(S)-4-(Benzenesulfonyl-methyl-amino)-3-methyl-3...)
Show SMILES CN(C[C@@](C)(CCN1CCC2C(CCN2C(=O)OCc2ccccc2)C1)c1ccccc1)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C33H41N3O4S/c1-33(29-14-8-4-9-15-29,26-34(2)41(38,39)30-16-10-5-11-17-30)20-23-35-21-19-31-28(24-35)18-22-36(31)32(37)40-25-27-12-6-3-7-13-27/h3-17,28,31H,18-26H2,1-2H3/t28?,31?,33-/m1/s1
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n/an/a 9n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration against human C-C chemokine receptor type 5 in CHOcells with [125I]-MIP-1 alpha radioligand

Bioorg Med Chem Lett 15: 977-82 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.044
BindingDB Entry DOI: 10.7270/Q2G44PSF
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50160675
PNG
(CHEMBL361585 | N-[(S)-4-(1-Benzyl-2-oxo-octahydro-...)
Show SMILES CN(C[C@@](C)(CCN1CCC2C(CCC(=O)N2Cc2ccccc2)C1)c1ccccc1)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C33H41N3O3S/c1-33(29-14-8-4-9-15-29,26-34(2)40(38,39)30-16-10-5-11-17-30)21-23-35-22-20-31-28(25-35)18-19-32(37)36(31)24-27-12-6-3-7-13-27/h3-17,28,31H,18-26H2,1-2H3/t28?,31?,33-/m1/s1
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n/an/a 10n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration against human C-C chemokine receptor type 5 in CHOcells with [125I]-MIP-1 alpha radioligand

Bioorg Med Chem Lett 15: 977-82 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.044
BindingDB Entry DOI: 10.7270/Q2G44PSF
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50160677
PNG
(5-[(S)-4-(Benzenesulfonyl-methyl-amino)-3-methyl-3...)
Show SMILES CN(C[C@@](C)(CCN1CCC2C(CCN2C(=O)OC(C)(C)C)C1)c1ccccc1)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C30H43N3O4S/c1-29(2,3)37-28(34)33-20-16-24-22-32(19-17-27(24)33)21-18-30(4,25-12-8-6-9-13-25)23-31(5)38(35,36)26-14-10-7-11-15-26/h6-15,24,27H,16-23H2,1-5H3/t24?,27?,30-/m1/s1
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n/an/a 11n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration against human C-C chemokine receptor type 5 in CHOcells with [125I]-MIP-1 alpha radioligand

Bioorg Med Chem Lett 15: 977-82 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.044
BindingDB Entry DOI: 10.7270/Q2G44PSF
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50160684
PNG
(5-[(S)-4-(Benzenesulfonyl-methyl-amino)-3-phenyl-b...)
Show SMILES CN(C[C@@H](CCN1CCC2C(CCN2C(=O)OC(C)(C)C)C1)c1ccccc1)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C29H41N3O4S/c1-29(2,3)36-28(33)32-20-16-25-22-31(19-17-27(25)32)18-15-24(23-11-7-5-8-12-23)21-30(4)37(34,35)26-13-9-6-10-14-26/h5-14,24-25,27H,15-22H2,1-4H3/t24-,25?,27?/m1/s1
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n/an/a 16n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration against human C-C chemokine receptor type 5 in CHOcells with [125I]-MIP-1 alpha radioligand

Bioorg Med Chem Lett 15: 977-82 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.044
BindingDB Entry DOI: 10.7270/Q2G44PSF
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50160681
PNG
(5-[4-(Benzenesulfonyl-methyl-amino)-3-methyl-3-phe...)
Show SMILES CN(CC(C)(CCN1CCC2C(CCN2C(=O)OCc2ccc(cc2)[N+]([O-])=O)C1)c1ccccc1)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C33H40N4O6S/c1-33(28-9-5-3-6-10-28,25-34(2)44(41,42)30-11-7-4-8-12-30)19-22-35-20-18-31-27(23-35)17-21-36(31)32(38)43-24-26-13-15-29(16-14-26)37(39)40/h3-16,27,31H,17-25H2,1-2H3
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n/an/a 21n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration against human C-C chemokine receptor type 5 in CHOcells with [125I]-MIP-1 alpha radioligand

Bioorg Med Chem Lett 15: 977-82 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.044
BindingDB Entry DOI: 10.7270/Q2G44PSF
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50160681
PNG
(5-[4-(Benzenesulfonyl-methyl-amino)-3-methyl-3-phe...)
Show SMILES CN(CC(C)(CCN1CCC2C(CCN2C(=O)OCc2ccc(cc2)[N+]([O-])=O)C1)c1ccccc1)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C33H40N4O6S/c1-33(28-9-5-3-6-10-28,25-34(2)44(41,42)30-11-7-4-8-12-30)19-22-35-20-18-31-27(23-35)17-21-36(31)32(38)43-24-26-13-15-29(16-14-26)37(39)40/h3-16,27,31H,17-25H2,1-2H3
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n/an/a 21n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration against human C-C chemokine receptor type 5 in CHOcells with [125I]-MIP-1 alpha radioligand

Bioorg Med Chem Lett 15: 977-82 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.044
BindingDB Entry DOI: 10.7270/Q2G44PSF
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50160676
PNG
(CHEMBL182188 | N-Methyl-N-[(S)-2-methyl-4-(1-methy...)
Show SMILES CN(C[C@@](C)(CCN1CCC2C(CCC(=O)N2C)C1)c1ccccc1)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C27H37N3O3S/c1-27(23-10-6-4-7-11-23,21-28(2)34(32,33)24-12-8-5-9-13-24)17-19-30-18-16-25-22(20-30)14-15-26(31)29(25)3/h4-13,22,25H,14-21H2,1-3H3/t22?,25?,27-/m1/s1
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n/an/a 28n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration against human C-C chemokine receptor type 5 in CHOcells with [125I]-MIP-1 alpha radioligand

Bioorg Med Chem Lett 15: 977-82 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.044
BindingDB Entry DOI: 10.7270/Q2G44PSF
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50160688
PNG
(CHEMBL359752 | N-Methyl-N-{(S)-4-[4-((R)-2-oxo-5-p...)
Show SMILES CN(C[C@@H](CCN1CCC(CC1)N1C[C@H](OC1=O)c1ccccc1)c1ccccc1)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C31H37N3O4S/c1-32(39(36,37)29-15-9-4-10-16-29)23-27(25-11-5-2-6-12-25)17-20-33-21-18-28(19-22-33)34-24-30(38-31(34)35)26-13-7-3-8-14-26/h2-16,27-28,30H,17-24H2,1H3/t27-,30+/m1/s1
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n/an/a 31.9n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration against human C-C chemokine receptor type 5 in CHOcells with [125I]-MIP-1 alpha radioligand

Bioorg Med Chem Lett 15: 977-82 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.044
BindingDB Entry DOI: 10.7270/Q2G44PSF
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50160685
PNG
(CHEMBL178337 | N-Methyl-N-{(S)-4-[4-((R)-4-methyl-...)
Show SMILES C[C@H]1[C@H](OC(=O)N1C1CCN(CC[C@H](CN(C)S(=O)(=O)c2ccccc2)c2ccccc2)CC1)c1ccccc1
Show InChI InChI=1S/C32H39N3O4S/c1-25-31(27-14-8-4-9-15-27)39-32(36)35(25)29-19-22-34(23-20-29)21-18-28(26-12-6-3-7-13-26)24-33(2)40(37,38)30-16-10-5-11-17-30/h3-17,25,28-29,31H,18-24H2,1-2H3/t25-,28+,31-/m0/s1
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n/an/a 36.7n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration against human C-C chemokine receptor type 5 in CHOcells with [125I]-MIP-1 alpha radioligand

Bioorg Med Chem Lett 15: 977-82 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.044
BindingDB Entry DOI: 10.7270/Q2G44PSF
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50160686
PNG
(CHEMBL178319 | N-Methyl-N-{(S)-4-[4-((S)-2-oxo-5-p...)
Show SMILES CN(C[C@@H](CCN1CCC(CC1)N1C[C@@H](OC1=O)c1ccccc1)c1ccccc1)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C31H37N3O4S/c1-32(39(36,37)29-15-9-4-10-16-29)23-27(25-11-5-2-6-12-25)17-20-33-21-18-28(19-22-33)34-24-30(38-31(34)35)26-13-7-3-8-14-26/h2-16,27-28,30H,17-24H2,1H3/t27-,30-/m1/s1
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n/an/a>100n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration against human C-C chemokine receptor type 5 in CHOcells with [125I]-MIP-1 alpha radioligand

Bioorg Med Chem Lett 15: 977-82 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.044
BindingDB Entry DOI: 10.7270/Q2G44PSF
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50160680
PNG
(CHEMBL359687 | N-Methyl-N-{(S)-4-[4-((R)-4-methyl-...)
Show SMILES C[C@@H]1[C@H](OC(=O)N1C1CCN(CC[C@H](CN(C)S(=O)(=O)c2ccccc2)c2ccccc2)CC1)c1ccccc1
Show InChI InChI=1S/C32H39N3O4S/c1-25-31(27-14-8-4-9-15-27)39-32(36)35(25)29-19-22-34(23-20-29)21-18-28(26-12-6-3-7-13-26)24-33(2)40(37,38)30-16-10-5-11-17-30/h3-17,25,28-29,31H,18-24H2,1-2H3/t25-,28-,31+/m1/s1
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n/an/a 350n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration against human C-C chemokine receptor type 5 in CHOcells with [125I]-MIP-1 alpha radioligand

Bioorg Med Chem Lett 15: 977-82 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.044
BindingDB Entry DOI: 10.7270/Q2G44PSF
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50160687
PNG
(CHEMBL362637 | N-Methyl-N-[(S)-2-methyl-4-(octahyd...)
Show SMILES CN(C[C@@](C)(CCN1CCC2NCCC2C1)c1ccccc1)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C25H35N3O2S/c1-25(22-9-5-3-6-10-22,15-18-28-17-14-24-21(19-28)13-16-26-24)20-27(2)31(29,30)23-11-7-4-8-12-23/h3-12,21,24,26H,13-20H2,1-2H3/t21?,24?,25-/m1/s1
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n/an/a>2.00E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration against human C-C chemokine receptor type 5 in CHOcells with [125I]-MIP-1 alpha radioligand

Bioorg Med Chem Lett 15: 977-82 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.044
BindingDB Entry DOI: 10.7270/Q2G44PSF
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50160674
PNG
(5-[4-(Benzenesulfonyl-methyl-amino)-3-methyl-3-phe...)
Show SMILES CN(CC(C)(CCN1CCC2C(CCN2C(=O)OC(C)(C)C)C1)c1ccccc1)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C30H43N3O4S/c1-29(2,3)37-28(34)33-20-16-24-22-32(19-17-27(24)33)21-18-30(4,25-12-8-6-9-13-25)23-31(5)38(35,36)26-14-10-7-11-15-26/h6-15,24,27H,16-23H2,1-5H3
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UniChem

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Article
PubMed
n/an/a>2.00E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration against human C-C chemokine receptor type 5 in CHOcells with [125I]-MIP-1 alpha radioligand

Bioorg Med Chem Lett 15: 977-82 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.044
BindingDB Entry DOI: 10.7270/Q2G44PSF
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%