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PubMed code 15177445

Compile data set for download or QSAR
Found 25 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))		BDBM50148286
PNG
(2-{(S)-3-[4-(2-Benzyl-thiazol-5-yl)-piperidin-1-yl...)
Show SMILES OC(=O)C(CC1CC1)N1C[C@H](CN2CCC(CC2)c2cnc(Cc3ccccc3)s2)C(C1)c1ccccc1
Show InChI InChI=1S/C32H39N3O2S/c36-32(37)29(17-24-11-12-24)35-21-27(28(22-35)25-9-5-2-6-10-25)20-34-15-13-26(14-16-34)30-19-33-31(38-30)18-23-7-3-1-4-8-23/h1-10,19,24,26-29H,11-18,20-22H2,(H,36,37)/t27-,28?,29?/m0/s1
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n/an/a 0.230n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human C-C chemokine receptor type 5 assayed using [125I]-MIP-1 alpha as radioligand

Bioorg Med Chem Lett 14: 3419-24 (2004)


Article DOI: 10.1016/j.bmcl.2004.04.078
BindingDB Entry DOI: 10.7270/Q2X63MD1
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50148285
PNG
(2-{(S)-3-[4-(2-Benzyl-thiazol-5-yl)-piperidin-1-yl...)
Show SMILES OC(=O)C(CC1CCC1)N1C[C@H](CN2CCC(CC2)c2cnc(Cc3ccccc3)s2)C(C1)c1ccccc1
Show InChI InChI=1S/C33H41N3O2S/c37-33(38)30(18-24-10-7-11-24)36-22-28(29(23-36)26-12-5-2-6-13-26)21-35-16-14-27(15-17-35)31-20-34-32(39-31)19-25-8-3-1-4-9-25/h1-6,8-9,12-13,20,24,27-30H,7,10-11,14-19,21-23H2,(H,37,38)/t28-,29?,30?/m0/s1
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n/an/a 0.230n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human C-C chemokine receptor type 5 assayed using [125I]-MIP-1 alpha as radioligand

Bioorg Med Chem Lett 14: 3419-24 (2004)


Article DOI: 10.1016/j.bmcl.2004.04.078
BindingDB Entry DOI: 10.7270/Q2X63MD1
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50249465
PNG
((R)-2-((3S,4S)-3-((4-(2-benzylthiazol-5-yl)piperid...)
Show SMILES OC(=O)[C@@H](C1CCCCC1)N1C[C@H](CN2CCC(CC2)c2cnc(Cc3ccccc3)s2)[C@H](C1)c1ccccc1 |r|
Show InChI InChI=1S/C34H43N3O2S/c38-34(39)33(28-14-8-3-9-15-28)37-23-29(30(24-37)26-12-6-2-7-13-26)22-36-18-16-27(17-19-36)31-21-35-32(40-31)20-25-10-4-1-5-11-25/h1-2,4-7,10-13,21,27-30,33H,3,8-9,14-20,22-24H2,(H,38,39)/t29-,30+,33+/m0/s1
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n/an/a 0.290n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human C-C chemokine receptor type 5 assayed using [125I]-MIP-1 alpha as radioligand

Bioorg Med Chem Lett 14: 3419-24 (2004)


Article DOI: 10.1016/j.bmcl.2004.04.078
BindingDB Entry DOI: 10.7270/Q2X63MD1
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50249467
PNG
((R)-2-((3S,4S)-3-((4-(2-benzyloxazol-5-yl)piperidi...)
Show SMILES OC(=O)[C@@H](CC1CCC1)N1C[C@H](CN2CCC(CC2)c2cnc(Cc3ccccc3)o2)[C@H](C1)c1ccccc1 |r|
Show InChI InChI=1S/C33H41N3O3/c37-33(38)30(18-24-10-7-11-24)36-22-28(29(23-36)26-12-5-2-6-13-26)21-35-16-14-27(15-17-35)31-20-34-32(39-31)19-25-8-3-1-4-9-25/h1-6,8-9,12-13,20,24,27-30H,7,10-11,14-19,21-23H2,(H,37,38)/t28-,29+,30+/m0/s1
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n/an/a 0.340n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human C-C chemokine receptor type 5 assayed using [125I]-MIP-1 alpha as radioligand

Bioorg Med Chem Lett 14: 3419-24 (2004)


Article DOI: 10.1016/j.bmcl.2004.04.078
BindingDB Entry DOI: 10.7270/Q2X63MD1
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50404275
PNG
(CHEMBL2112559)
Show SMILES OC(=O)[C@@H](CC1CCC1)N1C[C@H](CN2CCC(CC2)c2cnc(Cc3ccccc3)[nH]2)[C@H](C1)c1ccccc1
Show InChI InChI=1S/C33H42N4O2/c38-33(39)31(18-24-10-7-11-24)37-22-28(29(23-37)26-12-5-2-6-13-26)21-36-16-14-27(15-17-36)30-20-34-32(35-30)19-25-8-3-1-4-9-25/h1-6,8-9,12-13,20,24,27-29,31H,7,10-11,14-19,21-23H2,(H,34,35)(H,38,39)/t28-,29+,31+/m0/s1
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n/an/a 0.380n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human C-C chemokine receptor type 5 assayed using [125I]-MIP-1 alpha as radioligand

Bioorg Med Chem Lett 14: 3419-24 (2004)


Article DOI: 10.1016/j.bmcl.2004.04.078
BindingDB Entry DOI: 10.7270/Q2X63MD1
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50249334
PNG
((R)-2-((3S,4S)-3-((4-(2-benzylthiazol-5-yl)piperid...)
Show SMILES CC(C)[C@@H](N1C[C@H](CN2CCC(CC2)c2cnc(Cc3ccccc3)s2)[C@H](C1)c1ccccc1)C(O)=O |r|
Show InChI InChI=1S/C31H39N3O2S/c1-22(2)30(31(35)36)34-20-26(27(21-34)24-11-7-4-8-12-24)19-33-15-13-25(14-16-33)28-18-32-29(37-28)17-23-9-5-3-6-10-23/h3-12,18,22,25-27,30H,13-17,19-21H2,1-2H3,(H,35,36)/t26-,27+,30+/m0/s1
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n/an/a 0.510n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human C-C chemokine receptor type 5 assayed using [125I]-MIP-1 alpha as radioligand

Bioorg Med Chem Lett 14: 3419-24 (2004)


Article DOI: 10.1016/j.bmcl.2004.04.078
BindingDB Entry DOI: 10.7270/Q2X63MD1
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50404276
PNG
(CHEMBL2112558)
Show SMILES CCc1nc(Cc2ccccc2)[nH]c1C1CCN(C[C@H]2CN(C[C@@H]2c2cccc(F)c2)[C@H](CC2CCC2)C(O)=O)CC1
Show InChI InChI=1S/C35H45FN4O2/c1-2-31-34(38-33(37-31)19-25-8-4-3-5-9-25)26-14-16-39(17-15-26)21-28-22-40(32(35(41)42)18-24-10-6-11-24)23-30(28)27-12-7-13-29(36)20-27/h3-5,7-9,12-13,20,24,26,28,30,32H,2,6,10-11,14-19,21-23H2,1H3,(H,37,38)(H,41,42)/t28-,30+,32+/m0/s1
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n/an/a 0.570n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human C-C chemokine receptor type 5 assayed using [125I]-MIP-1 alpha as radioligand

Bioorg Med Chem Lett 14: 3419-24 (2004)


Article DOI: 10.1016/j.bmcl.2004.04.078
BindingDB Entry DOI: 10.7270/Q2X63MD1
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50404274
PNG
(CHEMBL2112557)
Show SMILES OC(=O)[C@@H](CC1CCC1)N1C[C@H](CN2CCC(CC2)c2[nH]c(Cc3ccccc3)nc2Cl)[C@H](C1)c1cccc(F)c1
Show InChI InChI=1S/C33H40ClFN4O2/c34-32-31(36-30(37-32)17-23-6-2-1-3-7-23)24-12-14-38(15-13-24)19-26-20-39(29(33(40)41)16-22-8-4-9-22)21-28(26)25-10-5-11-27(35)18-25/h1-3,5-7,10-11,18,22,24,26,28-29H,4,8-9,12-17,19-21H2,(H,36,37)(H,40,41)/t26-,28+,29+/m0/s1
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n/an/a 0.600n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human C-C chemokine receptor type 5 assayed using [125I]-MIP-1 alpha as radioligand

Bioorg Med Chem Lett 14: 3419-24 (2004)


Article DOI: 10.1016/j.bmcl.2004.04.078
BindingDB Entry DOI: 10.7270/Q2X63MD1
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50249302
PNG
((R)-2-((3S,4S)-3-((4-(2-benzyl-1H-imidazol-5-yl)pi...)
Show SMILES OC(=O)[C@@H](C1CCCCC1)N1C[C@H](CN2CCC(CC2)c2cnc(Cc3ccccc3)[nH]2)[C@H](C1)c1ccccc1 |r|
Show InChI InChI=1S/C34H44N4O2/c39-34(40)33(28-14-8-3-9-15-28)38-23-29(30(24-38)26-12-6-2-7-13-26)22-37-18-16-27(17-19-37)31-21-35-32(36-31)20-25-10-4-1-5-11-25/h1-2,4-7,10-13,21,27-30,33H,3,8-9,14-20,22-24H2,(H,35,36)(H,39,40)/t29-,30+,33+/m0/s1
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n/an/a 0.670n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human C-C chemokine receptor type 5 assayed using [125I]-MIP-1 alpha as radioligand

Bioorg Med Chem Lett 14: 3419-24 (2004)


Article DOI: 10.1016/j.bmcl.2004.04.078
BindingDB Entry DOI: 10.7270/Q2X63MD1
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50404272
PNG
(CHEMBL2112552)
Show SMILES OC(=O)[C@@H](CC1CC1)N1C[C@H](CN2CCC(CC2)c2[nH]c(Cc3ccccc3)nc2Cl)[C@H](C1)c1cccc(F)c1
Show InChI InChI=1S/C32H38ClFN4O2/c33-31-30(35-29(36-31)16-21-5-2-1-3-6-21)23-11-13-37(14-12-23)18-25-19-38(28(32(39)40)15-22-9-10-22)20-27(25)24-7-4-8-26(34)17-24/h1-8,17,22-23,25,27-28H,9-16,18-20H2,(H,35,36)(H,39,40)/t25-,27+,28+/m0/s1
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n/an/a 0.700n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human C-C chemokine receptor type 5 assayed using [125I]-MIP-1 alpha as radioligand

Bioorg Med Chem Lett 14: 3419-24 (2004)


Article DOI: 10.1016/j.bmcl.2004.04.078
BindingDB Entry DOI: 10.7270/Q2X63MD1
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50404278
PNG
(CHEMBL2112560)
Show SMILES OC(=O)[C@@H](CC1CC1)N1C[C@H](CN2CCC(CC2)c2cnc(Cc3ccccc3)[nH]2)[C@H](C1)c1ccccc1
Show InChI InChI=1S/C32H40N4O2/c37-32(38)30(17-24-11-12-24)36-21-27(28(22-36)25-9-5-2-6-10-25)20-35-15-13-26(14-16-35)29-19-33-31(34-29)18-23-7-3-1-4-8-23/h1-10,19,24,26-28,30H,11-18,20-22H2,(H,33,34)(H,37,38)/t27-,28+,30+/m0/s1
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n/an/a 0.730n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human C-C chemokine receptor type 5 assayed using [125I]-MIP-1 alpha as radioligand

Bioorg Med Chem Lett 14: 3419-24 (2004)


Article DOI: 10.1016/j.bmcl.2004.04.078
BindingDB Entry DOI: 10.7270/Q2X63MD1
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50404277
PNG
(CHEMBL2112553)
Show SMILES CCc1nc(Cc2ccccc2)sc1C1CCN(C[C@H]2CN(C[C@@H]2c2cccc(F)c2)[C@H](CC2CCC2)C(O)=O)CC1
Show InChI InChI=1S/C35H44FN3O2S/c1-2-31-34(42-33(37-31)19-25-8-4-3-5-9-25)26-14-16-38(17-15-26)21-28-22-39(32(35(40)41)18-24-10-6-11-24)23-30(28)27-12-7-13-29(36)20-27/h3-5,7-9,12-13,20,24,26,28,30,32H,2,6,10-11,14-19,21-23H2,1H3,(H,40,41)/t28-,30+,32+/m0/s1
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n/an/a 0.760n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human C-C chemokine receptor type 5 assayed using [125I]-MIP-1 alpha as radioligand

Bioorg Med Chem Lett 14: 3419-24 (2004)


Article DOI: 10.1016/j.bmcl.2004.04.078
BindingDB Entry DOI: 10.7270/Q2X63MD1
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50404273
PNG
(CHEMBL2112556)
Show SMILES CCc1nc(Cc2ccccc2)oc1C1CCN(C[C@H]2CN(C[C@@H]2c2cccc(F)c2)[C@H](CC2CCC2)C(O)=O)CC1
Show InChI InChI=1S/C35H44FN3O3/c1-2-31-34(42-33(37-31)19-25-8-4-3-5-9-25)26-14-16-38(17-15-26)21-28-22-39(32(35(40)41)18-24-10-6-11-24)23-30(28)27-12-7-13-29(36)20-27/h3-5,7-9,12-13,20,24,26,28,30,32H,2,6,10-11,14-19,21-23H2,1H3,(H,40,41)/t28-,30+,32+/m0/s1
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n/an/a 0.890n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human C-C chemokine receptor type 5 assayed using [125I]-MIP-1 alpha as radioligand

Bioorg Med Chem Lett 14: 3419-24 (2004)


Article DOI: 10.1016/j.bmcl.2004.04.078
BindingDB Entry DOI: 10.7270/Q2X63MD1
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50404280
PNG
(CHEMBL2112555)
Show SMILES CCc1nc(Cc2ccccc2)sc1C1CCN(C[C@H]2CN(C[C@@H]2c2cccc(F)c2)[C@H](C(C)C)C(O)=O)CC1
Show InChI InChI=1S/C33H42FN3O2S/c1-4-29-32(40-30(35-29)17-23-9-6-5-7-10-23)24-13-15-36(16-14-24)19-26-20-37(31(22(2)3)33(38)39)21-28(26)25-11-8-12-27(34)18-25/h5-12,18,22,24,26,28,31H,4,13-17,19-21H2,1-3H3,(H,38,39)/t26-,28+,31+/m0/s1
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n/an/a 1n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human C-C chemokine receptor type 5 assayed using [125I]-MIP-1 alpha as radioligand

Bioorg Med Chem Lett 14: 3419-24 (2004)


Article DOI: 10.1016/j.bmcl.2004.04.078
BindingDB Entry DOI: 10.7270/Q2X63MD1
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50404279
PNG
(CHEMBL2112554)
Show SMILES OC(=O)[C@@H](C1CCCCC1)N1C[C@H](CN2CCC(CC2)c2csc(n2)-c2ccccc2)[C@H](C1)c1ccccc1
Show InChI InChI=1S/C33H41N3O2S/c37-33(38)31(26-12-6-2-7-13-26)36-21-28(29(22-36)24-10-4-1-5-11-24)20-35-18-16-25(17-19-35)30-23-39-32(34-30)27-14-8-3-9-15-27/h1,3-5,8-11,14-15,23,25-26,28-29,31H,2,6-7,12-13,16-22H2,(H,37,38)/t28-,29+,31+/m0/s1
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n/an/a 1.10n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human C-C chemokine receptor type 5 assayed using [125I]-MIP-1 alpha as radioligand

Bioorg Med Chem Lett 14: 3419-24 (2004)


Article DOI: 10.1016/j.bmcl.2004.04.078
BindingDB Entry DOI: 10.7270/Q2X63MD1
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50249303
PNG
((R)-2-((3S,4S)-3-((4-(2-benzylthiazol-4-yl)piperid...)
Show SMILES OC(=O)[C@@H](C1CCCCC1)N1C[C@H](CN2CCC(CC2)c2csc(Cc3ccccc3)n2)[C@H](C1)c1ccccc1 |r|
Show InChI InChI=1S/C34H43N3O2S/c38-34(39)33(28-14-8-3-9-15-28)37-22-29(30(23-37)26-12-6-2-7-13-26)21-36-18-16-27(17-19-36)31-24-40-32(35-31)20-25-10-4-1-5-11-25/h1-2,4-7,10-13,24,27-30,33H,3,8-9,14-23H2,(H,38,39)/t29-,30+,33+/m0/s1
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n/an/a 1.30n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human C-C chemokine receptor type 5 assayed using [125I]-MIP-1 alpha as radioligand

Bioorg Med Chem Lett 14: 3419-24 (2004)


Article DOI: 10.1016/j.bmcl.2004.04.078
BindingDB Entry DOI: 10.7270/Q2X63MD1
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50249304
PNG
((R)-2-((3S,4S)-3-((4-(5-benzyloxazol-2-yl)piperidi...)
Show SMILES OC(=O)[C@@H](C1CCCCC1)N1C[C@H](CN2CCC(CC2)c2ncc(Cc3ccccc3)o2)[C@H](C1)c1ccccc1 |r|
Show InChI InChI=1S/C34H43N3O3/c38-34(39)32(27-14-8-3-9-15-27)37-23-29(31(24-37)26-12-6-2-7-13-26)22-36-18-16-28(17-19-36)33-35-21-30(40-33)20-25-10-4-1-5-11-25/h1-2,4-7,10-13,21,27-29,31-32H,3,8-9,14-20,22-24H2,(H,38,39)/t29-,31+,32+/m0/s1
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n/an/a 1.5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human C-C chemokine receptor type 5 assayed using [125I]-MIP-1 alpha as radioligand

Bioorg Med Chem Lett 14: 3419-24 (2004)


Article DOI: 10.1016/j.bmcl.2004.04.078
BindingDB Entry DOI: 10.7270/Q2X63MD1
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50249466
PNG
((R)-2-((3S,4S)-3-((4-(2-benzyloxazol-5-yl)piperidi...)
Show SMILES OC(=O)[C@@H](CC1CC1)N1C[C@H](CN2CCC(CC2)c2cnc(Cc3ccccc3)o2)[C@H](C1)c1ccccc1 |r|
Show InChI InChI=1S/C32H39N3O3/c36-32(37)29(17-24-11-12-24)35-21-27(28(22-35)25-9-5-2-6-10-25)20-34-15-13-26(14-16-34)30-19-33-31(38-30)18-23-7-3-1-4-8-23/h1-10,19,24,26-29H,11-18,20-22H2,(H,36,37)/t27-,28+,29+/m0/s1
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n/an/a 1.60n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human C-C chemokine receptor type 5 assayed using [125I]-MIP-1 alpha as radioligand

Bioorg Med Chem Lett 14: 3419-24 (2004)


Article DOI: 10.1016/j.bmcl.2004.04.078
BindingDB Entry DOI: 10.7270/Q2X63MD1
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50249430
PNG
((R)-2-((3S,4S)-3-((4-(5-benzylthiazol-2-yl)piperid...)
Show SMILES OC(=O)[C@@H](C1CCCCC1)N1C[C@H](CN2CCC(CC2)c2ncc(Cc3ccccc3)s2)[C@H](C1)c1ccccc1 |r|
Show InChI InChI=1S/C34H43N3O2S/c38-34(39)32(27-14-8-3-9-15-27)37-23-29(31(24-37)26-12-6-2-7-13-26)22-36-18-16-28(17-19-36)33-35-21-30(40-33)20-25-10-4-1-5-11-25/h1-2,4-7,10-13,21,27-29,31-32H,3,8-9,14-20,22-24H2,(H,38,39)/t29-,31+,32+/m0/s1
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n/an/a 2n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human C-C chemokine receptor type 5 assayed using [125I]-MIP-1 alpha as radioligand

Bioorg Med Chem Lett 14: 3419-24 (2004)


Article DOI: 10.1016/j.bmcl.2004.04.078
BindingDB Entry DOI: 10.7270/Q2X63MD1
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50249333
PNG
((R)-2-((3S,4S)-3-((4-(2-benzyloxazol-5-yl)piperidi...)
Show SMILES CC(C)[C@@H](N1C[C@H](CN2CCC(CC2)c2cnc(Cc3ccccc3)o2)[C@H](C1)c1ccccc1)C(O)=O |r|
Show InChI InChI=1S/C31H39N3O3/c1-22(2)30(31(35)36)34-20-26(27(21-34)24-11-7-4-8-12-24)19-33-15-13-25(14-16-33)28-18-32-29(37-28)17-23-9-5-3-6-10-23/h3-12,18,22,25-27,30H,13-17,19-21H2,1-2H3,(H,35,36)/t26-,27+,30+/m0/s1
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n/an/a 3.80n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human C-C chemokine receptor type 5 assayed using [125I]-MIP-1 alpha as radioligand

Bioorg Med Chem Lett 14: 3419-24 (2004)


Article DOI: 10.1016/j.bmcl.2004.04.078
BindingDB Entry DOI: 10.7270/Q2X63MD1
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50249429
PNG
((R)-2-cyclohexyl-2-((3S,4S)-3-phenyl-4-((4-(2-phen...)
Show SMILES OC(=O)[C@@H](C1CCCCC1)N1C[C@H](CN2CCC(CC2)c2cnc([nH]2)-c2ccccc2)[C@H](C1)c1ccccc1 |r|
Show InChI InChI=1S/C33H42N4O2/c38-33(39)31(26-12-6-2-7-13-26)37-22-28(29(23-37)24-10-4-1-5-11-24)21-36-18-16-25(17-19-36)30-20-34-32(35-30)27-14-8-3-9-15-27/h1,3-5,8-11,14-15,20,25-26,28-29,31H,2,6-7,12-13,16-19,21-23H2,(H,34,35)(H,38,39)/t28-,29+,31+/m0/s1
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n/an/a 6.20n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human C-C chemokine receptor type 5 assayed using [125I]-MIP-1 alpha as radioligand

Bioorg Med Chem Lett 14: 3419-24 (2004)


Article DOI: 10.1016/j.bmcl.2004.04.078
BindingDB Entry DOI: 10.7270/Q2X63MD1
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50249332
PNG
((R)-2-((3S,4S)-3-((4-(2-benzyl-1H-imidazol-5-yl)pi...)
Show SMILES CC(C)[C@@H](N1C[C@H](CN2CCC(CC2)c2cnc(Cc3ccccc3)[nH]2)[C@H](C1)c1ccccc1)C(O)=O |r|
Show InChI InChI=1S/C31H40N4O2/c1-22(2)30(31(36)37)35-20-26(27(21-35)24-11-7-4-8-12-24)19-34-15-13-25(14-16-34)28-18-32-29(33-28)17-23-9-5-3-6-10-23/h3-12,18,22,25-27,30H,13-17,19-21H2,1-2H3,(H,32,33)(H,36,37)/t26-,27+,30+/m0/s1
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n/an/a 7n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human C-C chemokine receptor type 5 assayed using [125I]-MIP-1 alpha as radioligand

Bioorg Med Chem Lett 14: 3419-24 (2004)


Article DOI: 10.1016/j.bmcl.2004.04.078
BindingDB Entry DOI: 10.7270/Q2X63MD1
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50249395
PNG
((R)-2-cyclohexyl-2-((3S,4S)-3-phenyl-4-((4-(3-phen...)
Show SMILES OC(=O)[C@@H](C1CCCCC1)N1C[C@H](CN2CCC(CC2)c2cc(no2)-c2ccccc2)[C@H](C1)c1ccccc1 |r|
Show InChI InChI=1S/C33H41N3O3/c37-33(38)32(27-14-8-3-9-15-27)36-22-28(29(23-36)24-10-4-1-5-11-24)21-35-18-16-26(17-19-35)31-20-30(34-39-31)25-12-6-2-7-13-25/h1-2,4-7,10-13,20,26-29,32H,3,8-9,14-19,21-23H2,(H,37,38)/t28-,29+,32+/m0/s1
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n/an/a 18n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound against C-C chemokine receptor type 5 using [125I]-MIP-1 alpha as radioligand

Bioorg Med Chem Lett 14: 3419-24 (2004)


Article DOI: 10.1016/j.bmcl.2004.04.078
BindingDB Entry DOI: 10.7270/Q2X63MD1
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50249428
PNG
((R)-2-cyclohexyl-2-((3S,4S)-3-phenyl-4-((4-(4-phen...)
Show SMILES OC(=O)[C@@H](C1CCCCC1)N1C[C@H](CN2CCC(CC2)c2nc(c[nH]2)-c2ccccc2)[C@H](C1)c1ccccc1 |r|
Show InChI InChI=1S/C33H42N4O2/c38-33(39)31(26-14-8-3-9-15-26)37-22-28(29(23-37)24-10-4-1-5-11-24)21-36-18-16-27(17-19-36)32-34-20-30(35-32)25-12-6-2-7-13-25/h1-2,4-7,10-13,20,26-29,31H,3,8-9,14-19,21-23H2,(H,34,35)(H,38,39)/t28-,29+,31+/m0/s1
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n/an/a 23n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human C-C chemokine receptor type 5 assayed using [125I]-MIP-1 alpha as radioligand

Bioorg Med Chem Lett 14: 3419-24 (2004)


Article DOI: 10.1016/j.bmcl.2004.04.078
BindingDB Entry DOI: 10.7270/Q2X63MD1
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50249396
PNG
((R)-2-cyclohexyl-2-((3S,4S)-3-phenyl-4-((4-(4-phen...)
Show SMILES OC(=O)[C@@H](C1CCCCC1)N1C[C@H](CN2CCC(CC2)c2nocc2-c2ccccc2)[C@H](C1)c1ccccc1 |r|
Show InChI InChI=1S/C33H41N3O3/c37-33(38)32(27-14-8-3-9-15-27)36-21-28(29(22-36)24-10-4-1-5-11-24)20-35-18-16-26(17-19-35)31-30(23-39-34-31)25-12-6-2-7-13-25/h1-2,4-7,10-13,23,26-29,32H,3,8-9,14-22H2,(H,37,38)/t28-,29+,32+/m0/s1
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n/an/a 27n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human C-C chemokine receptor type 5 assayed using [125I]-MIP-1 alpha as radioligand

Bioorg Med Chem Lett 14: 3419-24 (2004)


Article DOI: 10.1016/j.bmcl.2004.04.078
BindingDB Entry DOI: 10.7270/Q2X63MD1
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%