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PubMed code 14505678

Compile data set for download or QSAR
Found 21 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 3


(Homo sapiens (Human))		BDBM50451624
PNG
(CHEMBL331897)
Show SMILES CC[N+]1(C\C2=C\CCCCCC2)CCC(CC1)NC(=O)C1c2cc(Cl)ccc2Oc2ccc(Cl)cc12 |t:4|
Show InChI InChI=1S/C30H36Cl2N2O2/c1-2-34(20-21-8-6-4-3-5-7-9-21)16-14-24(15-17-34)33-30(35)29-25-18-22(31)10-12-27(25)36-28-13-11-23(32)19-26(28)29/h8,10-13,18-19,24,29H,2-7,9,14-17,20H2,1H3/p+1/b21-8+
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n/an/a 0.580n/an/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Binding affinity was determined towards C-C chemokine receptor type 3 using [125I]-labeled eotaxin as radioligand

Bioorg Med Chem Lett 13: 3597-600 (2003)


BindingDB Entry DOI: 10.7270/Q228085J
More data for this
Ligand-Target Pair
C-C chemokine receptor type 1


(Homo sapiens (Human))		BDBM50451624
PNG
(CHEMBL331897)
Show SMILES CC[N+]1(C\C2=C\CCCCCC2)CCC(CC1)NC(=O)C1c2cc(Cl)ccc2Oc2ccc(Cl)cc12 |t:4|
Show InChI InChI=1S/C30H36Cl2N2O2/c1-2-34(20-21-8-6-4-3-5-7-9-21)16-14-24(15-17-34)33-30(35)29-25-18-22(31)10-12-27(25)36-28-13-11-23(32)19-26(28)29/h8,10-13,18-19,24,29H,2-7,9,14-17,20H2,1H3/p+1/b21-8+
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n/an/a 0.900n/an/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Binding affinity towards C-C chemokine receptor type 1

Bioorg Med Chem Lett 13: 3597-600 (2003)


BindingDB Entry DOI: 10.7270/Q228085J
More data for this
Ligand-Target Pair
C-C chemokine receptor type 3


(Homo sapiens (Human))		BDBM50099482
PNG
(2-(6-Amino-benzothiazol-2-ylsulfanyl)-N-[1-(3,4-di...)
Show SMILES Nc1ccc2nc(SCC(=O)NC3CCN(Cc4ccc(Cl)c(Cl)c4)CC3)sc2c1
Show InChI InChI=1S/C21H22Cl2N4OS2/c22-16-3-1-13(9-17(16)23)11-27-7-5-15(6-8-27)25-20(28)12-29-21-26-18-4-2-14(24)10-19(18)30-21/h1-4,9-10,15H,5-8,11-12,24H2,(H,25,28)
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n/an/a 2.30n/an/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Binding affinity was determined towards C-C chemokine receptor type 3 using [125I]-labeled eotaxin as radioligand

Bioorg Med Chem Lett 13: 3597-600 (2003)


BindingDB Entry DOI: 10.7270/Q228085J
More data for this
Ligand-Target Pair
C-C chemokine receptor type 3


(Homo sapiens (Human))		BDBM50133793
PNG
(1-{(S)-1-[3-(4-Chloro-benzyl)-8-aza-bicyclo[3.2.1]...)
Show SMILES COc1cc(NC(=O)N[C@@H](CN2C3CCC2CC(Cc2ccc(Cl)cc2)C3)[C@H](C)O)cc(OC)c1OC |THB:18:17:11:13.14|
Show InChI InChI=1S/C28H38ClN3O5/c1-17(33)24(31-28(34)30-21-14-25(35-2)27(37-4)26(15-21)36-3)16-32-22-9-10-23(32)13-19(12-22)11-18-5-7-20(29)8-6-18/h5-8,14-15,17,19,22-24,33H,9-13,16H2,1-4H3,(H2,30,31,34)/t17-,19?,22?,23?,24-/m0/s1
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n/an/a 2.40n/an/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Compound was tested for its ability to inhibit C-C chemokine receptor type 3 receptor

Bioorg Med Chem Lett 13: 3597-600 (2003)


BindingDB Entry DOI: 10.7270/Q228085J
More data for this
Ligand-Target Pair
C-C chemokine receptor type 3


(Homo sapiens (Human))		BDBM50133792
PNG
(1-{(S)-1-[3-(4-Chloro-benzyl)-8-aza-bicyclo[3.2.1]...)
Show SMILES C[C@H](O)[C@H](CN1C2CCC1CC(Cc1ccc(Cl)cc1)C2)NC(=O)Nc1cccc(c1)S(C)(=O)=O |THB:12:11:5:7.8|
Show InChI InChI=1S/C26H34ClN3O4S/c1-17(31)25(29-26(32)28-21-4-3-5-24(15-21)35(2,33)34)16-30-22-10-11-23(30)14-19(13-22)12-18-6-8-20(27)9-7-18/h3-9,15,17,19,22-23,25,31H,10-14,16H2,1-2H3,(H2,28,29,32)/t17-,19?,22?,23?,25-/m0/s1
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n/an/a 4.40n/an/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Compound was tested for its ability to inhibit C-C chemokine receptor type 3 receptor

Bioorg Med Chem Lett 13: 3597-600 (2003)


BindingDB Entry DOI: 10.7270/Q228085J
More data for this
Ligand-Target Pair
C-C chemokine receptor type 3


(Homo sapiens (Human))		BDBM50133796
PNG
(1-{(R)-2-[3-(4-Chloro-benzyl)-8-aza-bicyclo[3.2.1]...)
Show SMILES COc1cc(NC(=O)N[C@H](C)CN2C3CCC2CC(Cc2ccc(Cl)cc2)C3)cc(OC)c1OC |THB:19:18:12:14.15|
Show InChI InChI=1S/C27H36ClN3O4/c1-17(29-27(32)30-21-14-24(33-2)26(35-4)25(15-21)34-3)16-31-22-9-10-23(31)13-19(12-22)11-18-5-7-20(28)8-6-18/h5-8,14-15,17,19,22-23H,9-13,16H2,1-4H3,(H2,29,30,32)/t17-,19?,22?,23?/m1/s1
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n/an/a 4.70n/an/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Compound was tested for its ability to inhibit C-C chemokine receptor type 3 receptor

Bioorg Med Chem Lett 13: 3597-600 (2003)


BindingDB Entry DOI: 10.7270/Q228085J
More data for this
Ligand-Target Pair
C-C chemokine receptor type 3


(Homo sapiens (Human))		BDBM50100021
PNG
((S)-2-[(Naphthalene-1-carbonyl)-amino]-3-(4-nitro-...)
Show SMILES COC(=O)[C@H](Cc1ccc(cc1)[N+]([O-])=O)NC(=O)c1cccc2ccccc12
Show InChI InChI=1S/C21H18N2O5/c1-28-21(25)19(13-14-9-11-16(12-10-14)23(26)27)22-20(24)18-8-4-6-15-5-2-3-7-17(15)18/h2-12,19H,13H2,1H3,(H,22,24)/t19-/m0/s1
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n/an/a 5n/an/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Binding affinity was determined towards C-C chemokine receptor type 3 using [125I]-labeled eotaxin as radioligand

Bioorg Med Chem Lett 13: 3597-600 (2003)


BindingDB Entry DOI: 10.7270/Q228085J
More data for this
Ligand-Target Pair
C-C chemokine receptor type 3


(Homo sapiens (Human))		BDBM50133793
PNG
(1-{(S)-1-[3-(4-Chloro-benzyl)-8-aza-bicyclo[3.2.1]...)
Show SMILES COc1cc(NC(=O)N[C@@H](CN2C3CCC2CC(Cc2ccc(Cl)cc2)C3)[C@H](C)O)cc(OC)c1OC |THB:18:17:11:13.14|
Show InChI InChI=1S/C28H38ClN3O5/c1-17(33)24(31-28(34)30-21-14-25(35-2)27(37-4)26(15-21)36-3)16-32-22-9-10-23(32)13-19(12-22)11-18-5-7-20(29)8-6-18/h5-8,14-15,17,19,22-24,33H,9-13,16H2,1-4H3,(H2,30,31,34)/t17-,19?,22?,23?,24-/m0/s1
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n/an/a 8.20n/an/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Binding affinity was determined towards C-C chemokine receptor type 3 using [125I]-labeled eotaxin as radioligand

Bioorg Med Chem Lett 13: 3597-600 (2003)


BindingDB Entry DOI: 10.7270/Q228085J
More data for this
Ligand-Target Pair
C-C chemokine receptor type 3


(Homo sapiens (Human))		BDBM50133796
PNG
(1-{(R)-2-[3-(4-Chloro-benzyl)-8-aza-bicyclo[3.2.1]...)
Show SMILES COc1cc(NC(=O)N[C@H](C)CN2C3CCC2CC(Cc2ccc(Cl)cc2)C3)cc(OC)c1OC |THB:19:18:12:14.15|
Show InChI InChI=1S/C27H36ClN3O4/c1-17(29-27(32)30-21-14-24(33-2)26(35-4)25(15-21)34-3)16-31-22-9-10-23(31)13-19(12-22)11-18-5-7-20(28)8-6-18/h5-8,14-15,17,19,22-23H,9-13,16H2,1-4H3,(H2,29,30,32)/t17-,19?,22?,23?/m1/s1
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n/an/a 11n/an/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Binding affinity was determined towards C-C chemokine receptor type 3 using [125I]-labeled eotaxin as radioligand

Bioorg Med Chem Lett 13: 3597-600 (2003)


BindingDB Entry DOI: 10.7270/Q228085J
More data for this
Ligand-Target Pair
C-C chemokine receptor type 3


(Homo sapiens (Human))		BDBM50133789
PNG
(1-{(R)-2-[3-(4-Chloro-benzyl)-8-aza-bicyclo[3.2.1]...)
Show SMILES C[C@H](CN1C2CCC1CC(Cc1ccc(Cl)cc1)C2)NC(=O)Nc1cccc(c1)S(C)(=O)=O |THB:10:9:3:5.6|
Show InChI InChI=1S/C25H32ClN3O3S/c1-17(27-25(30)28-21-4-3-5-24(15-21)33(2,31)32)16-29-22-10-11-23(29)14-19(13-22)12-18-6-8-20(26)9-7-18/h3-9,15,17,19,22-23H,10-14,16H2,1-2H3,(H2,27,28,30)/t17-,19?,22?,23?/m1/s1
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n/an/a 12n/an/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Compound was tested for its ability to inhibit C-C chemokine receptor type 3 receptor

Bioorg Med Chem Lett 13: 3597-600 (2003)


BindingDB Entry DOI: 10.7270/Q228085J
More data for this
Ligand-Target Pair
C-C chemokine receptor type 3


(Homo sapiens (Human))		BDBM50133792
PNG
(1-{(S)-1-[3-(4-Chloro-benzyl)-8-aza-bicyclo[3.2.1]...)
Show SMILES C[C@H](O)[C@H](CN1C2CCC1CC(Cc1ccc(Cl)cc1)C2)NC(=O)Nc1cccc(c1)S(C)(=O)=O |THB:12:11:5:7.8|
Show InChI InChI=1S/C26H34ClN3O4S/c1-17(31)25(29-26(32)28-21-4-3-5-24(15-21)35(2,33)34)16-30-22-10-11-23(30)14-19(13-22)12-18-6-8-20(27)9-7-18/h3-9,15,17,19,22-23,25,31H,10-14,16H2,1-2H3,(H2,28,29,32)/t17-,19?,22?,23?,25-/m0/s1
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n/an/a 12n/an/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Binding affinity was determined towards C-C chemokine receptor type 3 using [125I]-labeled eotaxin as radioligand

Bioorg Med Chem Lett 13: 3597-600 (2003)


BindingDB Entry DOI: 10.7270/Q228085J
More data for this
Ligand-Target Pair
C-C chemokine receptor type 3


(Homo sapiens (Human))		BDBM50133789
PNG
(1-{(R)-2-[3-(4-Chloro-benzyl)-8-aza-bicyclo[3.2.1]...)
Show SMILES C[C@H](CN1C2CCC1CC(Cc1ccc(Cl)cc1)C2)NC(=O)Nc1cccc(c1)S(C)(=O)=O |THB:10:9:3:5.6|
Show InChI InChI=1S/C25H32ClN3O3S/c1-17(27-25(30)28-21-4-3-5-24(15-21)33(2,31)32)16-29-22-10-11-23(29)14-19(13-22)12-18-6-8-20(26)9-7-18/h3-9,15,17,19,22-23H,10-14,16H2,1-2H3,(H2,27,28,30)/t17-,19?,22?,23?/m1/s1
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n/an/a 65n/an/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Binding affinity was determined towards C-C chemokine receptor type 3 using [125I]-labeled eotaxin as radioligand

Bioorg Med Chem Lett 13: 3597-600 (2003)


BindingDB Entry DOI: 10.7270/Q228085J
More data for this
Ligand-Target Pair
C-C chemokine receptor type 3


(Homo sapiens (Human))		BDBM50133800
PNG
(1-{1-[1-(3,4-Dichloro-benzyl)-piperidin-4-ylmethyl...)
Show SMILES COc1cc(NC(=O)NC(CC2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)C(C)C)cc(OC)c1OC
Show InChI InChI=1S/C27H37Cl2N3O4/c1-17(2)23(31-27(33)30-20-14-24(34-3)26(36-5)25(15-20)35-4)13-18-8-10-32(11-9-18)16-19-6-7-21(28)22(29)12-19/h6-7,12,14-15,17-18,23H,8-11,13,16H2,1-5H3,(H2,30,31,33)
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n/an/a 500n/an/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Binding affinity was determined towards C-C chemokine receptor type 3 using [125I]-labeled eotaxin as radioligand

Bioorg Med Chem Lett 13: 3597-600 (2003)


BindingDB Entry DOI: 10.7270/Q228085J
More data for this
Ligand-Target Pair
C-C chemokine receptor type 3


(Homo sapiens (Human))		BDBM50133795
PNG
(CHEMBL123943 | N-{1-[4-(3,4-Dichloro-benzyl)-piper...)
Show SMILES CC(C)C(CN1CCC(Cc2ccc(Cl)c(Cl)c2)CC1)NC(=O)c1ccc(C)cc1
Show InChI InChI=1S/C25H32Cl2N2O/c1-17(2)24(28-25(30)21-7-4-18(3)5-8-21)16-29-12-10-19(11-13-29)14-20-6-9-22(26)23(27)15-20/h4-9,15,17,19,24H,10-14,16H2,1-3H3,(H,28,30)
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n/an/a 500n/an/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Binding affinity was determined towards C-C chemokine receptor type 3 using [125I]-labeled eotaxin as radioligand

Bioorg Med Chem Lett 13: 3597-600 (2003)


BindingDB Entry DOI: 10.7270/Q228085J
More data for this
Ligand-Target Pair
C-C chemokine receptor type 3


(Homo sapiens (Human))		BDBM50133798
PNG
(CHEMBL331702 | N-{1-[1-(3,4-Dichloro-benzyl)-piper...)
Show SMILES CC(C)C(CC1CCN(Cc2ccc(Cl)c(Cl)c2)CC1)NC(=O)c1ccc(C)cc1
Show InChI InChI=1S/C25H32Cl2N2O/c1-17(2)24(28-25(30)21-7-4-18(3)5-8-21)15-19-10-12-29(13-11-19)16-20-6-9-22(26)23(27)14-20/h4-9,14,17,19,24H,10-13,15-16H2,1-3H3,(H,28,30)
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n/an/a 1.70E+3n/an/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Binding affinity was determined towards C-C chemokine receptor type 3 using [125I]-labeled eotaxin as radioligand

Bioorg Med Chem Lett 13: 3597-600 (2003)


BindingDB Entry DOI: 10.7270/Q228085J
More data for this
Ligand-Target Pair
C-C chemokine receptor type 3


(Homo sapiens (Human))		BDBM50133790
PNG
(CHEMBL123308 | N-{1-[3-(3,4-Dichloro-benzyl)-8-aza...)
Show SMILES CC(C)C(CN1C2CCC1CC(Cc1ccc(Cl)c(Cl)c1)C2)NC(=O)c1ccc(C)cc1 |THB:12:11:5:7.8|
Show InChI InChI=1S/C27H34Cl2N2O/c1-17(2)26(30-27(32)21-7-4-18(3)5-8-21)16-31-22-9-10-23(31)14-20(13-22)12-19-6-11-24(28)25(29)15-19/h4-8,11,15,17,20,22-23,26H,9-10,12-14,16H2,1-3H3,(H,30,32)
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n/an/a 1.80E+3n/an/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Binding affinity was determined towards C-C chemokine receptor type 3 using [125I]-labeled eotaxin as radioligand

Bioorg Med Chem Lett 13: 3597-600 (2003)


BindingDB Entry DOI: 10.7270/Q228085J
More data for this
Ligand-Target Pair
C-C chemokine receptor type 3


(Homo sapiens (Human))		BDBM50133788
PNG
(CHEMBL331672 | N-{1-[5-(3,4-Dichloro-benzyl)-2-aza...)
Show SMILES CC(C)C(CN1CC2CCC1CC2Cc1ccc(Cl)c(Cl)c1)NC(=O)c1ccc(C)cc1 |TLB:4:5:12.11:9.8,THB:13:12:5.6:9.8|
Show InChI InChI=1S/C27H34Cl2N2O/c1-17(2)26(30-27(32)20-7-4-18(3)5-8-20)16-31-15-21-9-10-23(31)14-22(21)12-19-6-11-24(28)25(29)13-19/h4-8,11,13,17,21-23,26H,9-10,12,14-16H2,1-3H3,(H,30,32)
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n/an/a 5.30E+3n/an/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Binding affinity was determined towards C-C chemokine receptor type 3 using [125I]-labeled eotaxin as radioligand

Bioorg Med Chem Lett 13: 3597-600 (2003)


BindingDB Entry DOI: 10.7270/Q228085J
More data for this
Ligand-Target Pair
C-C chemokine receptor type 3


(Homo sapiens (Human))		BDBM50133791
PNG
(CHEMBL120957 | N-{1-[1-(3,4-Dimethyl-benzyl)-piper...)
Show SMILES CC(C)C(CC1CCN(Cc2ccc(C)c(C)c2)CC1)NC(=O)c1ccc(C)cc1
Show InChI InChI=1S/C27H38N2O/c1-19(2)26(28-27(30)25-10-6-20(3)7-11-25)17-23-12-14-29(15-13-23)18-24-9-8-21(4)22(5)16-24/h6-11,16,19,23,26H,12-15,17-18H2,1-5H3,(H,28,30)
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n/an/a 7.80E+3n/an/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Binding affinity was determined towards C-C chemokine receptor type 3 using [125I]-labeled eotaxin as radioligand

Bioorg Med Chem Lett 13: 3597-600 (2003)


BindingDB Entry DOI: 10.7270/Q228085J
More data for this
Ligand-Target Pair
C-C chemokine receptor type 3


(Homo sapiens (Human))		BDBM50133799
PNG
(4-Methyl-N-{2-methyl-1-[1-(4-nitro-benzyl)-piperid...)
Show SMILES CC(C)C(CC1CCN(Cc2ccc(cc2)[N+]([O-])=O)CC1)NC(=O)c1ccc(C)cc1
Show InChI InChI=1S/C25H33N3O3/c1-18(2)24(26-25(29)22-8-4-19(3)5-9-22)16-20-12-14-27(15-13-20)17-21-6-10-23(11-7-21)28(30)31/h4-11,18,20,24H,12-17H2,1-3H3,(H,26,29)
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n/an/a 8.50E+3n/an/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Binding affinity was determined towards C-C chemokine receptor type 3 using [125I]-labeled eotaxin as radioligand

Bioorg Med Chem Lett 13: 3597-600 (2003)


BindingDB Entry DOI: 10.7270/Q228085J
More data for this
Ligand-Target Pair
C-C chemokine receptor type 3


(Homo sapiens (Human))		BDBM50133797
PNG
(CHEMBL121743 | N-[1-(1-Benzyl-piperidin-4-ylmethyl...)
Show SMILES CC(C)C(CC1CCN(Cc2ccccc2)CC1)NC(=O)c1ccc(C)cc1
Show InChI InChI=1S/C25H34N2O/c1-19(2)24(26-25(28)23-11-9-20(3)10-12-23)17-21-13-15-27(16-14-21)18-22-7-5-4-6-8-22/h4-12,19,21,24H,13-18H2,1-3H3,(H,26,28)
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n/an/a>2.00E+5n/an/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Binding affinity was determined towards C-C chemokine receptor type 3 using [125I]-labeled eotaxin as radioligand

Bioorg Med Chem Lett 13: 3597-600 (2003)


BindingDB Entry DOI: 10.7270/Q228085J
More data for this
Ligand-Target Pair
C-C chemokine receptor type 3


(Homo sapiens (Human))		BDBM50133794
PNG
(CHEMBL121588 | N-{1-[4-(3,4-Dichloro-benzyl)-cyclo...)
Show SMILES CC(C)C(CC1CCC(Cc2ccc(Cl)c(Cl)c2)CC1)NC(=O)c1ccc(C)cc1 |(4.1,.77,;5.43,,;6.77,.79,;5.45,-1.54,;6.79,-2.3,;8.12,-1.53,;8.1,.02,;9.45,.79,;10.79,.02,;12.12,.79,;13.45,.02,;13.45,-1.53,;14.79,-2.3,;16.13,-1.53,;17.47,-2.3,;16.12,.02,;17.45,.8,;14.79,.79,;10.79,-1.53,;9.45,-2.3,;4.1,-2.31,;2.77,-1.55,;2.77,-.01,;1.43,-2.32,;1.43,-3.88,;.1,-4.65,;-1.23,-3.88,;-2.57,-4.65,;-1.23,-2.34,;.1,-1.55,)|
Show InChI InChI=1S/C26H33Cl2NO/c1-17(2)25(29-26(30)22-11-4-18(3)5-12-22)16-20-8-6-19(7-9-20)14-21-10-13-23(27)24(28)15-21/h4-5,10-13,15,17,19-20,25H,6-9,14,16H2,1-3H3,(H,29,30)
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n/an/a>2.00E+5n/an/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Binding affinity was determined towards C-C chemokine receptor type 3 using [125I]-labeled eotaxin as radioligand

Bioorg Med Chem Lett 13: 3597-600 (2003)


BindingDB Entry DOI: 10.7270/Q228085J
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%