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Compile Data Set for Download or QSAR

Found 11 hits Enz. Inhib. hit(s) with Target = 'C-C chemokine receptor type 5' and Ligand = 'BDBM50336345'   
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


(Mus musculus)
BDBM50336345
PNG
(4-(4-(((R)-1-butyl-3-((R)-cyclohexyl(hydroxy)methy...)
Show SMILES CCCCN1C(=O)[C@H](NC(=O)C11CCN(Cc2ccc(Oc3ccc(cc3)C(O)=O)cc2)CC1)[C@H](O)C1CCCCC1 |r|
Show InChI InChI=1S/C33H43N3O6/c1-2-3-19-36-30(38)28(29(37)24-7-5-4-6-8-24)34-32(41)33(36)17-20-35(21-18-33)22-23-9-13-26(14-10-23)42-27-15-11-25(12-16-27)31(39)40/h9-16,24,28-29,37H,2-8,17-22H2,1H3,(H,34,41)(H,39,40)/t28-,29-/m1/s1
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n/an/a 0.400n/an/an/an/an/an/a



Nirma University

Curated by ChEMBL


Assay Description
Displacement of [125I]-RANTES from CCR5 in mouse NIH/3T3 cells after 1 hr


Eur J Med Chem 147: 115-129 (2018)


Article DOI: 10.1016/j.ejmech.2018.01.085
BindingDB Entry DOI: 10.7270/Q25X2CHH
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50336345
PNG
(4-(4-(((R)-1-butyl-3-((R)-cyclohexyl(hydroxy)methy...)
Show SMILES CCCCN1C(=O)[C@H](NC(=O)C11CCN(Cc2ccc(Oc3ccc(cc3)C(O)=O)cc2)CC1)[C@H](O)C1CCCCC1 |r|
Show InChI InChI=1S/C33H43N3O6/c1-2-3-19-36-30(38)28(29(37)24-7-5-4-6-8-24)34-32(41)33(36)17-20-35(21-18-33)22-23-9-13-26(14-10-23)42-27-15-11-25(12-16-27)31(39)40/h9-16,24,28-29,37H,2-8,17-22H2,1H3,(H,34,41)(H,39,40)/t28-,29-/m1/s1
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n/an/a 5.62n/an/an/an/an/an/a



Ono Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at human CCR5 expressed in HOS cells assessed as inhibition of cell fusion with HIV gp120 expressing HEK293 cells by LTR lucifera...


Bioorg Med Chem Lett 21: 1141-5 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.109
BindingDB Entry DOI: 10.7270/Q24T6JP0
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50336345
PNG
(4-(4-(((R)-1-butyl-3-((R)-cyclohexyl(hydroxy)methy...)
Show SMILES CCCCN1C(=O)[C@H](NC(=O)C11CCN(Cc2ccc(Oc3ccc(cc3)C(O)=O)cc2)CC1)[C@H](O)C1CCCCC1 |r|
Show InChI InChI=1S/C33H43N3O6/c1-2-3-19-36-30(38)28(29(37)24-7-5-4-6-8-24)34-32(41)33(36)17-20-35(21-18-33)22-23-9-13-26(14-10-23)42-27-15-11-25(12-16-27)31(39)40/h9-16,24,28-29,37H,2-8,17-22H2,1H3,(H,34,41)(H,39,40)/t28-,29-/m1/s1
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n/an/a 5.80n/an/an/an/an/an/a



Ono Pharmaceutical Co. Ltd

Curated by ChEMBL


Assay Description
Displacement of MIP-1alpha from human CCR5 expressed in CHO cells


Bioorg Med Chem 19: 4028-42 (2011)


Article DOI: 10.1016/j.bmc.2011.05.022
BindingDB Entry DOI: 10.7270/Q2H70G5Q
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50336345
PNG
(4-(4-(((R)-1-butyl-3-((R)-cyclohexyl(hydroxy)methy...)
Show SMILES CCCCN1C(=O)[C@H](NC(=O)C11CCN(Cc2ccc(Oc3ccc(cc3)C(O)=O)cc2)CC1)[C@H](O)C1CCCCC1 |r|
Show InChI InChI=1S/C33H43N3O6/c1-2-3-19-36-30(38)28(29(37)24-7-5-4-6-8-24)34-32(41)33(36)17-20-35(21-18-33)22-23-9-13-26(14-10-23)42-27-15-11-25(12-16-27)31(39)40/h9-16,24,28-29,37H,2-8,17-22H2,1H3,(H,34,41)(H,39,40)/t28-,29-/m1/s1
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n/an/a 5.80n/an/an/an/an/an/a



Ono Pharmaceutical Co. Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at human CCR5 expressed in CHO cells assessed as inhibition of MIP-1alpha-induced chemotaxis


Bioorg Med Chem 19: 4028-42 (2011)


Article DOI: 10.1016/j.bmc.2011.05.022
BindingDB Entry DOI: 10.7270/Q2H70G5Q
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50336345
PNG
(4-(4-(((R)-1-butyl-3-((R)-cyclohexyl(hydroxy)methy...)
Show SMILES CCCCN1C(=O)[C@H](NC(=O)C11CCN(Cc2ccc(Oc3ccc(cc3)C(O)=O)cc2)CC1)[C@H](O)C1CCCCC1 |r|
Show InChI InChI=1S/C33H43N3O6/c1-2-3-19-36-30(38)28(29(37)24-7-5-4-6-8-24)34-32(41)33(36)17-20-35(21-18-33)22-23-9-13-26(14-10-23)42-27-15-11-25(12-16-27)31(39)40/h9-16,24,28-29,37H,2-8,17-22H2,1H3,(H,34,41)(H,39,40)/t28-,29-/m1/s1
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n/an/a 34n/an/an/an/an/an/a



Ono Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at human CCR5 expressed in CHO cells assessed as inhibition of MIP-1alpha-induced calcium mobilization Ca assay


Bioorg Med Chem Lett 21: 1141-5 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.109
BindingDB Entry DOI: 10.7270/Q24T6JP0
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50336345
PNG
(4-(4-(((R)-1-butyl-3-((R)-cyclohexyl(hydroxy)methy...)
Show SMILES CCCCN1C(=O)[C@H](NC(=O)C11CCN(Cc2ccc(Oc3ccc(cc3)C(O)=O)cc2)CC1)[C@H](O)C1CCCCC1 |r|
Show InChI InChI=1S/C33H43N3O6/c1-2-3-19-36-30(38)28(29(37)24-7-5-4-6-8-24)34-32(41)33(36)17-20-35(21-18-33)22-23-9-13-26(14-10-23)42-27-15-11-25(12-16-27)31(39)40/h9-16,24,28-29,37H,2-8,17-22H2,1H3,(H,34,41)(H,39,40)/t28-,29-/m1/s1
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n/an/a 46n/an/an/an/an/an/a



Ono Pharmaceutical Co. Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at human CCR5 assessed as inhibition of RANTES-induced calcium mobilization


Bioorg Med Chem 19: 4028-42 (2011)


Article DOI: 10.1016/j.bmc.2011.05.022
BindingDB Entry DOI: 10.7270/Q2H70G5Q
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50336345
PNG
(4-(4-(((R)-1-butyl-3-((R)-cyclohexyl(hydroxy)methy...)
Show SMILES CCCCN1C(=O)[C@H](NC(=O)C11CCN(Cc2ccc(Oc3ccc(cc3)C(O)=O)cc2)CC1)[C@H](O)C1CCCCC1 |r|
Show InChI InChI=1S/C33H43N3O6/c1-2-3-19-36-30(38)28(29(37)24-7-5-4-6-8-24)34-32(41)33(36)17-20-35(21-18-33)22-23-9-13-26(14-10-23)42-27-15-11-25(12-16-27)31(39)40/h9-16,24,28-29,37H,2-8,17-22H2,1H3,(H,34,41)(H,39,40)/t28-,29-/m1/s1
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n/an/a 5.60E+3n/an/an/an/an/an/a



Ono Pharmaceutical Co. Ltd

Curated by ChEMBL


Assay Description
Antagonist activity against human CCR5 receptor assessed as inhibition of HIV1 gp120-induced cell-cell fusion between viral envolop protein expressin...


Bioorg Med Chem 19: 4028-42 (2011)


Article DOI: 10.1016/j.bmc.2011.05.022
BindingDB Entry DOI: 10.7270/Q2H70G5Q
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Oryctolagus cuniculus)
BDBM50336345
PNG
(4-(4-(((R)-1-butyl-3-((R)-cyclohexyl(hydroxy)methy...)
Show SMILES CCCCN1C(=O)[C@H](NC(=O)C11CCN(Cc2ccc(Oc3ccc(cc3)C(O)=O)cc2)CC1)[C@H](O)C1CCCCC1 |r|
Show InChI InChI=1S/C33H43N3O6/c1-2-3-19-36-30(38)28(29(37)24-7-5-4-6-8-24)34-32(41)33(36)17-20-35(21-18-33)22-23-9-13-26(14-10-23)42-27-15-11-25(12-16-27)31(39)40/h9-16,24,28-29,37H,2-8,17-22H2,1H3,(H,34,41)(H,39,40)/t28-,29-/m1/s1
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n/an/a 3.00E+4n/an/an/an/an/an/a



Ono Pharmaceutical Co. Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at rabbit CCR5 assessed as inhibition of RANTES-induced calcium mobilization


Bioorg Med Chem 19: 4028-42 (2011)


Article DOI: 10.1016/j.bmc.2011.05.022
BindingDB Entry DOI: 10.7270/Q2H70G5Q
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Rattus norvegicus)
BDBM50336345
PNG
(4-(4-(((R)-1-butyl-3-((R)-cyclohexyl(hydroxy)methy...)
Show SMILES CCCCN1C(=O)[C@H](NC(=O)C11CCN(Cc2ccc(Oc3ccc(cc3)C(O)=O)cc2)CC1)[C@H](O)C1CCCCC1 |r|
Show InChI InChI=1S/C33H43N3O6/c1-2-3-19-36-30(38)28(29(37)24-7-5-4-6-8-24)34-32(41)33(36)17-20-35(21-18-33)22-23-9-13-26(14-10-23)42-27-15-11-25(12-16-27)31(39)40/h9-16,24,28-29,37H,2-8,17-22H2,1H3,(H,34,41)(H,39,40)/t28-,29-/m1/s1
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n/an/a 3.00E+4n/an/an/an/an/an/a



Ono Pharmaceutical Co. Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at rat CCR5 assessed as inhibition of RANTES-induced calcium mobilization


Bioorg Med Chem 19: 4028-42 (2011)


Article DOI: 10.1016/j.bmc.2011.05.022
BindingDB Entry DOI: 10.7270/Q2H70G5Q
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50336345
PNG
(4-(4-(((R)-1-butyl-3-((R)-cyclohexyl(hydroxy)methy...)
Show SMILES CCCCN1C(=O)[C@H](NC(=O)C11CCN(Cc2ccc(Oc3ccc(cc3)C(O)=O)cc2)CC1)[C@H](O)C1CCCCC1 |r|
Show InChI InChI=1S/C33H43N3O6/c1-2-3-19-36-30(38)28(29(37)24-7-5-4-6-8-24)34-32(41)33(36)17-20-35(21-18-33)22-23-9-13-26(14-10-23)42-27-15-11-25(12-16-27)31(39)40/h9-16,24,28-29,37H,2-8,17-22H2,1H3,(H,34,41)(H,39,40)/t28-,29-/m1/s1
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n/an/a 3.40E+4n/an/an/an/an/an/a



Ono Pharmaceutical Co. Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at human CCR5 expressed in CHO cells assessed as inhibition of MIP-1alpha-induced calcium mobilization


Bioorg Med Chem 19: 4028-42 (2011)


Article DOI: 10.1016/j.bmc.2011.05.022
BindingDB Entry DOI: 10.7270/Q2H70G5Q
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50336345
PNG
(4-(4-(((R)-1-butyl-3-((R)-cyclohexyl(hydroxy)methy...)
Show SMILES CCCCN1C(=O)[C@H](NC(=O)C11CCN(Cc2ccc(Oc3ccc(cc3)C(O)=O)cc2)CC1)[C@H](O)C1CCCCC1 |r|
Show InChI InChI=1S/C33H43N3O6/c1-2-3-19-36-30(38)28(29(37)24-7-5-4-6-8-24)34-32(41)33(36)17-20-35(21-18-33)22-23-9-13-26(14-10-23)42-27-15-11-25(12-16-27)31(39)40/h9-16,24,28-29,37H,2-8,17-22H2,1H3,(H,34,41)(H,39,40)/t28-,29-/m1/s1
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n/an/an/a 3n/an/an/an/an/a



National Heart and Lung Institute

Curated by ChEMBL


Assay Description
Binding affinity to CCR5


J Med Chem 55: 9363-92 (2012)


Article DOI: 10.1021/jm300682j
BindingDB Entry DOI: 10.7270/Q2862HKR
More data for this
Ligand-Target Pair