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PubMed code 11844699

Compile data set for download or QSAR
Found 16 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))		BDBM50110088
PNG
(4N-allyl-4N-[4-nitrobenzyloxycarboyl]-1-[4'-phenyl...)
Show SMILES [O-][N+](=O)c1ccc(COC(=O)N(CC=C)C2CCN(C[C@H]3CN4OC5(C[C@H]4[C@@H]3c3ccccc3)CCCCC5)CC2)cc1
Show InChI InChI=1S/C34H44N4O5/c1-2-19-36(33(39)42-25-26-11-13-30(14-12-26)38(40)41)29-15-20-35(21-16-29)23-28-24-37-31(32(28)27-9-5-3-6-10-27)22-34(43-37)17-7-4-8-18-34/h2-3,5-6,9-14,28-29,31-32H,1,4,7-8,15-25H2/t28-,31-,32+/m0/s1
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n/an/a 0.130n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Ability to displace [125I]-labeled MIP-1alpha from the C-C chemokine receptor type 5 expressed on CHO cell membranes

Bioorg Med Chem Lett 12: 677-9 (2002)


BindingDB Entry DOI: 10.7270/Q2DF6QHH
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50105544
PNG
(Allyl-[1-((3S,4S)-1-cyclohexanecarbonyl-4-phenyl-p...)
Show SMILES [O-][N+](=O)c1ccc(COC(=O)N(CC=C)C2CCN(C[C@H]3CN(C[C@@H]3c3ccccc3)C(=O)C3CCCCC3)CC2)cc1
Show InChI InChI=1S/C34H44N4O5/c1-2-19-37(34(40)43-25-26-13-15-31(16-14-26)38(41)42)30-17-20-35(21-18-30)22-29-23-36(33(39)28-11-7-4-8-12-28)24-32(29)27-9-5-3-6-10-27/h2-3,5-6,9-10,13-16,28-30,32H,1,4,7-8,11-12,17-25H2/t29-,32+/m0/s1
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n/an/a 0.800n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Ability to displace [125I]-labeled MIP-1alpha from the C-C chemokine receptor type 5 expressed on CHO cell membranes

Bioorg Med Chem Lett 12: 677-9 (2002)


BindingDB Entry DOI: 10.7270/Q2DF6QHH
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50110086
PNG
(Allyl-[1-((2S,3aS,4S,5S)-2,4-diphenyl-hexahydro-py...)
Show SMILES [O-][N+](=O)c1ccc(COC(=O)N(CC=C)C2CCN(C[C@H]3CN4O[C@@H](C[C@H]4[C@@H]3c3ccccc3)c3ccccc3)CC2)cc1
Show InChI InChI=1S/C35H40N4O5/c1-2-19-37(35(40)43-25-26-13-15-31(16-14-26)39(41)42)30-17-20-36(21-18-30)23-29-24-38-32(34(29)28-11-7-4-8-12-28)22-33(44-38)27-9-5-3-6-10-27/h2-16,29-30,32-34H,1,17-25H2/t29-,32-,33-,34+/m0/s1
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n/an/a 2.5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Ability to displace [125I]-labeled MIP-1alpha from the C-C chemokine receptor type 5 expressed on CHO cell membranes

Bioorg Med Chem Lett 12: 677-9 (2002)


BindingDB Entry DOI: 10.7270/Q2DF6QHH
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50110096
PNG
(1-benzyloxycarbonyl(ethyl)1-[4'-phenyl-(3a'S,4'S,5...)
Show SMILES CCN(C1CCN(C[C@H]2CN3OC4(C[C@H]3[C@@H]2c2ccccc2)CCCCC4)CC1)C(=O)OCc1ccccc1
Show InChI InChI=1S/C33H45N3O3/c1-2-35(32(37)38-25-26-12-6-3-7-13-26)29-16-20-34(21-17-29)23-28-24-36-30(31(28)27-14-8-4-9-15-27)22-33(39-36)18-10-5-11-19-33/h3-4,6-9,12-15,28-31H,2,5,10-11,16-25H2,1H3/t28-,30-,31+/m0/s1
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n/an/a 5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Ability to displace [125I]-labeled MIP-1alpha from the C-C chemokine receptor type 5 expressed on CHO cell membranes

Bioorg Med Chem Lett 12: 677-9 (2002)


BindingDB Entry DOI: 10.7270/Q2DF6QHH
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50110099
PNG
((2S,3aS,4S,5S)-2,4-Diphenyl-5-[4-(3-phenyl-propyl)...)
Show SMILES C(CC1CCN(C[C@H]2CN3O[C@@H](C[C@H]3[C@@H]2c2ccccc2)c2ccccc2)CC1)Cc1ccccc1
Show InChI InChI=1S/C33H40N2O/c1-4-11-26(12-5-1)13-10-14-27-19-21-34(22-20-27)24-30-25-35-31(33(30)29-17-8-3-9-18-29)23-32(36-35)28-15-6-2-7-16-28/h1-9,11-12,15-18,27,30-33H,10,13-14,19-25H2/t30-,31-,32-,33+/m0/s1
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n/an/a 5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Ability to displace [125I]-labeled MIP-1alpha from the C-C chemokine receptor type 5 expressed on CHO cell membranes

Bioorg Med Chem Lett 12: 677-9 (2002)


BindingDB Entry DOI: 10.7270/Q2DF6QHH
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50110092
PNG
(Allyl-[1-((2S,3aS,4S,5S)-2,5-diphenyl-hexahydro-py...)
Show SMILES [O-][N+](=O)c1ccc(COC(=O)N(CC=C)C2CCN(C[C@H]3[C@@H]4C[C@H](ON4C[C@@H]3c3ccccc3)c3ccccc3)CC2)cc1
Show InChI InChI=1S/C35H40N4O5/c1-2-19-37(35(40)43-25-26-13-15-30(16-14-26)39(41)42)29-17-20-36(21-18-29)23-32-31(27-9-5-3-6-10-27)24-38-33(32)22-34(44-38)28-11-7-4-8-12-28/h2-16,29,31-34H,1,17-25H2/t31-,32-,33+,34+/m1/s1
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n/an/a 6n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Ability to displace [125I]-labeled MIP-1alpha from the C-C chemokine receptor type 5 expressed on CHO cell membranes

Bioorg Med Chem Lett 12: 677-9 (2002)


BindingDB Entry DOI: 10.7270/Q2DF6QHH
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50110093
PNG
(1-phenyl-3-{1-[4'-phenyl-(3a'S,4'S,5'S)-spiro[cycl...)
Show SMILES C(CC1CCN(C[C@H]2CN3OC4(C[C@H]3[C@@H]2c2ccccc2)CCCCC4)CC1)Cc1ccccc1
Show InChI InChI=1S/C32H44N2O/c1-4-11-26(12-5-1)13-10-14-27-17-21-33(22-18-27)24-29-25-34-30(31(29)28-15-6-2-7-16-28)23-32(35-34)19-8-3-9-20-32/h1-2,4-7,11-12,15-16,27,29-31H,3,8-10,13-14,17-25H2/t29-,30-,31+/m0/s1
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n/an/a 8n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Ability to displace [125I]-labeled MIP-1alpha from the C-C chemokine receptor type 5 expressed on CHO cell membranes

Bioorg Med Chem Lett 12: 677-9 (2002)


BindingDB Entry DOI: 10.7270/Q2DF6QHH
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50110095
PNG
((2S,3aS,4S,5S)-2,5-Diphenyl-4-[4-(3-phenyl-propyl)...)
Show SMILES C(CC1CCN(C[C@H]2[C@@H]3C[C@H](ON3C[C@@H]2c2ccccc2)c2ccccc2)CC1)Cc1ccccc1
Show InChI InChI=1S/C33H40N2O/c1-4-11-26(12-5-1)13-10-14-27-19-21-34(22-20-27)24-31-30(28-15-6-2-7-16-28)25-35-32(31)23-33(36-35)29-17-8-3-9-18-29/h1-9,11-12,15-18,27,30-33H,10,13-14,19-25H2/t30-,31-,32+,33+/m1/s1
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n/an/a 11n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Ability to displace [125I]-labeled MIP-1alpha from the C-C chemokine receptor type 5 expressed on CHO cell membranes

Bioorg Med Chem Lett 12: 677-9 (2002)


BindingDB Entry DOI: 10.7270/Q2DF6QHH
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50110097
PNG
(4-nitrobenzyl allyl(1-(((3a'S,4'S,5'S)-5'-phenylte...)
Show SMILES [O-][N+](=O)c1ccc(COC(=O)N(CC=C)C2CCN(C[C@H]3[C@@H]4CC5(CCCCC5)ON4C[C@@H]3c3ccccc3)CC2)cc1 |r|
Show InChI InChI=1S/C34H44N4O5/c1-2-19-36(33(39)42-25-26-11-13-29(14-12-26)38(40)41)28-15-20-35(21-16-28)23-31-30(27-9-5-3-6-10-27)24-37-32(31)22-34(43-37)17-7-4-8-18-34/h2-3,5-6,9-14,28,30-32H,1,4,7-8,15-25H2/t30-,31-,32+/m1/s1
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n/an/a 14n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Ability to displace [125I]-labeled MIP-1alpha from the C-C chemokine receptor type 5 expressed on CHO cell membranes

Bioorg Med Chem Lett 12: 677-9 (2002)


BindingDB Entry DOI: 10.7270/Q2DF6QHH
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50110090
PNG
((2S,3aS,4S,5S)-2,4-Diphenyl-5-(4-phenyl-piperidin-...)
Show SMILES C([C@H]1CN2O[C@@H](C[C@H]2[C@@H]1c1ccccc1)c1ccccc1)N1CCC(CC1)c1ccccc1
Show InChI InChI=1S/C30H34N2O/c1-4-10-23(11-5-1)24-16-18-31(19-17-24)21-27-22-32-28(30(27)26-14-8-3-9-15-26)20-29(33-32)25-12-6-2-7-13-25/h1-15,24,27-30H,16-22H2/t27-,28-,29-,30+/m0/s1
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n/an/a 27n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Ability to displace [125I]-labeled MIP-1alpha from the C-C chemokine receptor type 5 expressed on CHO cell membranes

Bioorg Med Chem Lett 12: 677-9 (2002)


BindingDB Entry DOI: 10.7270/Q2DF6QHH
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50110087
PNG
((2S,3aS,4S,5S)-2,5-Diphenyl-4-(4-phenyl-piperidin-...)
Show SMILES C([C@H]1[C@@H]2C[C@H](ON2C[C@@H]1c1ccccc1)c1ccccc1)N1CCC(CC1)c1ccccc1 |r|
Show InChI InChI=1S/C30H34N2O/c1-4-10-23(11-5-1)24-16-18-31(19-17-24)21-28-27(25-12-6-2-7-13-25)22-32-29(28)20-30(33-32)26-14-8-3-9-15-26/h1-15,24,27-30H,16-22H2/t27-,28-,29+,30+/m1/s1
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n/an/a 30n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Ability to displace [125I]-labeled MIP-1alpha from the C-C chemokine receptor type 5 expressed on CHO cell membranes

Bioorg Med Chem Lett 12: 677-9 (2002)


BindingDB Entry DOI: 10.7270/Q2DF6QHH
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50110098
PNG
((3a'S,4'S,5'S)-5'-phenyl-4'-((4-phenylpiperidin-1-...)
Show SMILES C([C@H]1[C@@H]2CC3(CCCCC3)ON2C[C@@H]1c1ccccc1)N1CCC(CC1)c1ccccc1 |r|
Show InChI InChI=1S/C29H38N2O/c1-4-10-23(11-5-1)24-14-18-30(19-15-24)21-27-26(25-12-6-2-7-13-25)22-31-28(27)20-29(32-31)16-8-3-9-17-29/h1-2,4-7,10-13,24,26-28H,3,8-9,14-22H2/t26-,27-,28+/m1/s1
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n/an/a 33n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Ability to displace [125I]-labeled MIP-1alpha from the C-C chemokine receptor type 5 expressed on CHO cell membranes

Bioorg Med Chem Lett 12: 677-9 (2002)


BindingDB Entry DOI: 10.7270/Q2DF6QHH
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50110091
PNG
(4'-phenyl-(3a'S,4'S,5'S)-spiro[cyclohexane-1,2'-pe...)
Show SMILES C([C@H]1CN2OC3(C[C@H]2[C@@H]1c1ccccc1)CCCCC3)N1CCC(CC1)c1ccccc1
Show InChI InChI=1S/C29H38N2O/c1-4-10-23(11-5-1)24-14-18-30(19-15-24)21-26-22-31-27(28(26)25-12-6-2-7-13-25)20-29(32-31)16-8-3-9-17-29/h1-2,4-7,10-13,24,26-28H,3,8-9,14-22H2/t26-,27-,28+/m0/s1
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n/an/a 43n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Ability to displace [125I]-labeled MIP-1alpha from the C-C chemokine receptor type 5 expressed on CHO cell membranes

Bioorg Med Chem Lett 12: 677-9 (2002)


BindingDB Entry DOI: 10.7270/Q2DF6QHH
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50110100
PNG
(CHEMBL158438 | [1-((2S,3aS,4S,5S)-2,5-Diphenyl-hex...)
Show SMILES CCN(C1CCN(C[C@H]2[C@@H]3C[C@H](ON3C[C@@H]2c2ccccc2)c2ccccc2)CC1)C(=O)OCc1ccccc1 |r|
Show InChI InChI=1S/C34H41N3O3/c1-2-36(34(38)39-25-26-12-6-3-7-13-26)29-18-20-35(21-19-29)23-31-30(27-14-8-4-9-15-27)24-37-32(31)22-33(40-37)28-16-10-5-11-17-28/h3-17,29-33H,2,18-25H2,1H3/t30-,31-,32+,33+/m1/s1
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n/an/a 46n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Ability to displace [125I]-labeled MIP-1alpha from the C-C chemokine receptor type 5 expressed on CHO cell membranes

Bioorg Med Chem Lett 12: 677-9 (2002)


BindingDB Entry DOI: 10.7270/Q2DF6QHH
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50110094
PNG
(1-phenyl-3-{1-[5'-phenyl-(3a'S,4'S,5'S)-spiro[cycl...)
Show SMILES C(CC1CCN(C[C@H]2[C@@H]3CC4(CCCCC4)ON3C[C@@H]2c2ccccc2)CC1)Cc1ccccc1
Show InChI InChI=1S/C32H44N2O/c1-4-11-26(12-5-1)13-10-14-27-17-21-33(22-18-27)24-30-29(28-15-6-2-7-16-28)25-34-31(30)23-32(35-34)19-8-3-9-20-32/h1-2,4-7,11-12,15-16,27,29-31H,3,8-10,13-14,17-25H2/t29-,30-,31+/m1/s1
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n/an/a 69n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Ability to displace [125I]-labeled MIP-1alpha from the C-C chemokine receptor type 5 expressed on CHO cell membranes

Bioorg Med Chem Lett 12: 677-9 (2002)


BindingDB Entry DOI: 10.7270/Q2DF6QHH
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50110089
PNG
(4N-ethyl-4N-[benzyloxycarbonyl]-1-[5'-phenyl-(3a'S...)
Show SMILES CCN(C1CCN(C[C@H]2[C@@H]3CC4(CCCCC4)ON3C[C@@H]2c2ccccc2)CC1)C(=O)OCc1ccccc1 |r|
Show InChI InChI=1S/C33H45N3O3/c1-2-35(32(37)38-25-26-12-6-3-7-13-26)28-16-20-34(21-17-28)23-30-29(27-14-8-4-9-15-27)24-36-31(30)22-33(39-36)18-10-5-11-19-33/h3-4,6-9,12-15,28-31H,2,5,10-11,16-25H2,1H3/t29-,30-,31+/m1/s1
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n/an/a 86n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Ability to displace [125I]-labeled MIP-1alpha from the C-C chemokine receptor type 5 expressed on CHO cell membranes

Bioorg Med Chem Lett 12: 677-9 (2002)


BindingDB Entry DOI: 10.7270/Q2DF6QHH
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%