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PubMed code 12270192

Compile data set for download or QSAR
Found 15 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))		BDBM50119321
PNG
(1-(1-Cyclohexylmethyl-4-phenyl-pyrrolidin-3-ylmeth...)
Show SMILES OC1(CCCc2ccc(cc2)-c2nnn[nH]2)CCN(C[C@H]2CN(CC3CCCCC3)C[C@@H]2c2ccccc2)CC1 |r|
Show InChI InChI=1S/C33H46N6O/c40-33(17-7-10-26-13-15-29(16-14-26)32-34-36-37-35-32)18-20-38(21-19-33)23-30-24-39(22-27-8-3-1-4-9-27)25-31(30)28-11-5-2-6-12-28/h2,5-6,11-16,27,30-31,40H,1,3-4,7-10,17-25H2,(H,34,35,36,37)/t30-,31+/m0/s1
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n/an/a 0.200n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


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

Bioorg Med Chem Lett 12: 2997-3000 (2002)


BindingDB Entry DOI: 10.7270/Q2RB73ZB
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50119316
PNG
(1-(1-Cyclohexylmethyl-4-phenyl-pyrrolidin-3-ylmeth...)
Show SMILES Cn1nnnc1-c1ccc(CCCC2(O)CCN(C[C@H]3CN(CC4CCCCC4)C[C@@H]3c3ccccc3)CC2)cc1
Show InChI InChI=1S/C34H48N6O/c1-38-33(35-36-37-38)30-16-14-27(15-17-30)11-8-18-34(41)19-21-39(22-20-34)24-31-25-40(23-28-9-4-2-5-10-28)26-32(31)29-12-6-3-7-13-29/h3,6-7,12-17,28,31-32,41H,2,4-5,8-11,18-26H2,1H3/t31-,32+/m0/s1
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n/an/a 0.200n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


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

Bioorg Med Chem Lett 12: 2997-3000 (2002)


BindingDB Entry DOI: 10.7270/Q2RB73ZB
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50106995
PNG
(1-((3S,4S)-1-Cyclohexylmethyl-4-phenyl-pyrrolidin-...)
Show SMILES OC1(CCCc2ccccc2)CCN(C[C@H]2CN(CC3CCCCC3)C[C@@H]2c2ccccc2)CC1
Show InChI InChI=1S/C32H46N2O/c35-32(18-10-15-27-11-4-1-5-12-27)19-21-33(22-20-32)24-30-25-34(23-28-13-6-2-7-14-28)26-31(30)29-16-8-3-9-17-29/h1,3-5,8-9,11-12,16-17,28,30-31,35H,2,6-7,10,13-15,18-26H2/t30-,31+/m0/s1
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n/an/a 0.300n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]-labeled MIP-1alpha from the C-C chemokine receptor type 5 expressed on CHO cell membranes.

Bioorg Med Chem Lett 12: 2997-3000 (2002)


BindingDB Entry DOI: 10.7270/Q2RB73ZB
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50119317
PNG
(5-(4-{3-[1-((3S,4S)-1-Cyclohexylmethyl-4-phenyl-py...)
Show SMILES Cn1n[nH+]c(n1)-c1ccc(CCCC2(O)CCN(CC3CN(CC4CCCCC4)CC3c3ccccc3)CC2)cc1
Show InChI InChI=1S/C34H48N6O/c1-38-36-33(35-37-38)30-16-14-27(15-17-30)11-8-18-34(41)19-21-39(22-20-34)24-31-25-40(23-28-9-4-2-5-10-28)26-32(31)29-12-6-3-7-13-29/h3,6-7,12-17,28,31-32,41H,2,4-5,8-11,18-26H2,1H3/p+1
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n/an/a 0.400n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


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

Bioorg Med Chem Lett 12: 2997-3000 (2002)


BindingDB Entry DOI: 10.7270/Q2RB73ZB
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50105543
PNG
(Allyl-{1-[(3S,4S)-1-(2-chloro-benzoyl)-4-phenyl-py...)
Show SMILES [O-][N+](=O)c1ccc(COC(=O)N(CC=C)C2CCN(C[C@H]3CN(C[C@@H]3c3ccccc3)C(=O)c3ccccc3Cl)CC2)cc1
Show InChI InChI=1S/C34H37ClN4O5/c1-2-18-38(34(41)44-24-25-12-14-29(15-13-25)39(42)43)28-16-19-36(20-17-28)21-27-22-37(23-31(27)26-8-4-3-5-9-26)33(40)30-10-6-7-11-32(30)35/h2-15,27-28,31H,1,16-24H2/t27-,31+/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
Displacement of [125I]-labeled MIP-1alpha from the C-C chemokine receptor type 5 expressed on CHO cell membranes

Bioorg Med Chem Lett 12: 2997-3000 (2002)


BindingDB Entry DOI: 10.7270/Q2RB73ZB
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50119326
PNG
(1-(1-Cyclohexylmethyl-4-phenyl-pyrrolidin-3-ylmeth...)
Show SMILES OC1(CCCc2ccc(Cc3nnn[nH]3)cc2)CCN(C[C@H]2CN(CC3CCCCC3)C[C@@H]2c2ccccc2)CC1
Show InChI InChI=1S/C34H48N6O/c41-34(17-7-10-27-13-15-28(16-14-27)22-33-35-37-38-36-33)18-20-39(21-19-34)24-31-25-40(23-29-8-3-1-4-9-29)26-32(31)30-11-5-2-6-12-30/h2,5-6,11-16,29,31-32,41H,1,3-4,7-10,17-26H2,(H,35,36,37,38)/t31-,32+/m0/s1
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n/an/a 1n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


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

Bioorg Med Chem Lett 12: 2997-3000 (2002)


BindingDB Entry DOI: 10.7270/Q2RB73ZB
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50119323
PNG
(3-(4-{3-[1-(1-Cyclohexylmethyl-4-phenyl-pyrrolidin...)
Show SMILES OC(=O)CCc1ccc(CCCC2(O)CCN(C[C@H]3CN(CC4CCCCC4)C[C@@H]3c3ccccc3)CC2)cc1
Show InChI InChI=1S/C35H50N2O3/c38-34(39)18-17-29-15-13-28(14-16-29)10-7-19-35(40)20-22-36(23-21-35)25-32-26-37(24-30-8-3-1-4-9-30)27-33(32)31-11-5-2-6-12-31/h2,5-6,11-16,30,32-33,40H,1,3-4,7-10,17-27H2,(H,38,39)/t32-,33+/m0/s1
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n/an/a 2n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


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

Bioorg Med Chem Lett 12: 2997-3000 (2002)


BindingDB Entry DOI: 10.7270/Q2RB73ZB
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50119318
PNG
(3-(3-(1-(((3S,4S)-1-(cyclohexylmethyl)-4-phenylpyr...)
Show SMILES OC(=O)c1cccc(CCCC2(O)CCN(C[C@H]3CN(CC4CCCCC4)C[C@@H]3c3ccccc3)CC2)c1 |r|
Show InChI InChI=1S/C33H46N2O3/c36-32(37)29-15-7-11-26(21-29)12-8-16-33(38)17-19-34(20-18-33)23-30-24-35(22-27-9-3-1-4-10-27)25-31(30)28-13-5-2-6-14-28/h2,5-7,11,13-15,21,27,30-31,38H,1,3-4,8-10,12,16-20,22-25H2,(H,36,37)/t30-,31+/m0/s1
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n/an/a 3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


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

Bioorg Med Chem Lett 12: 2997-3000 (2002)


BindingDB Entry DOI: 10.7270/Q2RB73ZB
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50119325
PNG
((4-{3-[1-(1-Cyclohexylmethyl-4-phenyl-pyrrolidin-3...)
Show SMILES OC(=O)Cc1ccc(CCCC2(O)CCN(C[C@H]3CN(CC4CCCCC4)C[C@@H]3c3ccccc3)CC2)cc1 |r|
Show InChI InChI=1S/C34H48N2O3/c37-33(38)22-28-15-13-27(14-16-28)10-7-17-34(39)18-20-35(21-19-34)24-31-25-36(23-29-8-3-1-4-9-29)26-32(31)30-11-5-2-6-12-30/h2,5-6,11-16,29,31-32,39H,1,3-4,7-10,17-26H2,(H,37,38)/t31-,32+/m0/s1
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n/an/a 5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


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

Bioorg Med Chem Lett 12: 2997-3000 (2002)


BindingDB Entry DOI: 10.7270/Q2RB73ZB
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50119327
PNG
((3-{3-[1-(1-Cyclohexylmethyl-4-phenyl-pyrrolidin-3...)
Show SMILES OC(=O)Cc1cccc(CCCC2(O)CCN(C[C@H]3CN(CC4CCCCC4)C[C@@H]3c3ccccc3)CC2)c1 |r|
Show InChI InChI=1S/C34H48N2O3/c37-33(38)22-29-12-7-11-27(21-29)13-8-16-34(39)17-19-35(20-18-34)24-31-25-36(23-28-9-3-1-4-10-28)26-32(31)30-14-5-2-6-15-30/h2,5-7,11-12,14-15,21,28,31-32,39H,1,3-4,8-10,13,16-20,22-26H2,(H,37,38)/t31-,32+/m0/s1
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n/an/a 6n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


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

Bioorg Med Chem Lett 12: 2997-3000 (2002)


BindingDB Entry DOI: 10.7270/Q2RB73ZB
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50119328
PNG
(1-(((3S,4S)-1-(cyclohexylmethyl)-4-phenylpyrrolidi...)
Show SMILES OC1(CCCc2cccnc2)CCN(C[C@H]2CN(CC3CCCCC3)C[C@@H]2c2ccccc2)CC1 |r|
Show InChI InChI=1S/C31H45N3O/c35-31(15-7-11-26-12-8-18-32-21-26)16-19-33(20-17-31)23-29-24-34(22-27-9-3-1-4-10-27)25-30(29)28-13-5-2-6-14-28/h2,5-6,8,12-14,18,21,27,29-30,35H,1,3-4,7,9-11,15-17,19-20,22-25H2/t29-,30+/m0/s1
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n/an/a 6n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]-labeled MIP-1alpha from the C-C chemokine receptor type 5 expressed on CHO cell membranes.

Bioorg Med Chem Lett 12: 2997-3000 (2002)


BindingDB Entry DOI: 10.7270/Q2RB73ZB
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50119324
PNG
(1-(((3S,4S)-1-(cyclohexylmethyl)-4-phenylpyrrolidi...)
Show SMILES OC1(CCCc2ccccn2)CCN(C[C@H]2CN(CC3CCCCC3)C[C@@H]2c2ccccc2)CC1 |r|
Show InChI InChI=1S/C31H45N3O/c35-31(16-9-15-29-14-7-8-19-32-29)17-20-33(21-18-31)23-28-24-34(22-26-10-3-1-4-11-26)25-30(28)27-12-5-2-6-13-27/h2,5-8,12-14,19,26,28,30,35H,1,3-4,9-11,15-18,20-25H2/t28-,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
Displacement of [125I]-labeled MIP-1alpha from the C-C chemokine receptor type 5 expressed on CHO cell membranes.

Bioorg Med Chem Lett 12: 2997-3000 (2002)


BindingDB Entry DOI: 10.7270/Q2RB73ZB
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50119320
PNG
(4-(3-(1-(((3S,4S)-1-(cyclohexylmethyl)-4-phenylpyr...)
Show SMILES OC(=O)c1ccc(CCCC2(O)CCN(C[C@H]3CN(CC4CCCCC4)C[C@@H]3c3ccccc3)CC2)cc1 |r|
Show InChI InChI=1S/C33H46N2O3/c36-32(37)29-15-13-26(14-16-29)10-7-17-33(38)18-20-34(21-19-33)23-30-24-35(22-27-8-3-1-4-9-27)25-31(30)28-11-5-2-6-12-28/h2,5-6,11-16,27,30-31,38H,1,3-4,7-10,17-25H2,(H,36,37)/t30-,31+/m0/s1
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n/an/a 10n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


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

Bioorg Med Chem Lett 12: 2997-3000 (2002)


BindingDB Entry DOI: 10.7270/Q2RB73ZB
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50119322
PNG
(1-(1-Cyclohexylmethyl-4-phenyl-pyrrolidin-3-ylmeth...)
Show SMILES OC1(CCCc2ccncc2)CCN(C[C@H]2CN(CC3CCCCC3)C[C@@H]2c2ccccc2)CC1
Show InChI InChI=1S/C31H45N3O/c35-31(15-7-10-26-13-18-32-19-14-26)16-20-33(21-17-31)23-29-24-34(22-27-8-3-1-4-9-27)25-30(29)28-11-5-2-6-12-28/h2,5-6,11-14,18-19,27,29-30,35H,1,3-4,7-10,15-17,20-25H2/t29-,30+/m0/s1
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n/an/a 12n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]-labeled MIP-1alpha from the C-C chemokine receptor type 5 expressed on CHO cell membranes.

Bioorg Med Chem Lett 12: 2997-3000 (2002)


BindingDB Entry DOI: 10.7270/Q2RB73ZB
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50119319
PNG
(2-(3-(1-(((3S,4S)-1-(cyclohexylmethyl)-4-phenylpyr...)
Show SMILES OC(=O)c1ccccc1CCCC1(O)CCN(C[C@H]2CN(CC3CCCCC3)C[C@@H]2c2ccccc2)CC1 |r|
Show InChI InChI=1S/C33H46N2O3/c36-32(37)30-16-8-7-14-27(30)15-9-17-33(38)18-20-34(21-19-33)23-29-24-35(22-26-10-3-1-4-11-26)25-31(29)28-12-5-2-6-13-28/h2,5-8,12-14,16,26,29,31,38H,1,3-4,9-11,15,17-25H2,(H,36,37)/t29-,31+/m0/s1
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n/an/a 100n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


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

Bioorg Med Chem Lett 12: 2997-3000 (2002)


BindingDB Entry DOI: 10.7270/Q2RB73ZB
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%