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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 400.4
BDBM50153762

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 6 hits in this display   
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))
BDBM50153762
PNG
(3-(4-Methoxy-phenyl)-acrylic acid 2-{(1S,2S)-2-[(S...)
Show SMILES COc1ccc(C=CC(=O)OC(C)C(=O)[C@H]2C[C@@H]2[C@H](O)[C@H]2CC=CC(=O)O2)cc1 |w:6.5,c:23|
Show InChI InChI=1S/C22H24O7/c1-13(28-20(24)11-8-14-6-9-15(27-2)10-7-14)21(25)16-12-17(16)22(26)18-4-3-5-19(23)29-18/h3,5-11,13,16-18,22,26H,4,12H2,1-2H3/t13?,16-,17-,18+,22-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 5.50E+3n/an/an/an/an/an/a



Schering Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of MIP-1beta ligand of chemokine receptor 5 induced calcium signal in U-87-CCR5 cells by calcium mobilization assay


Bioorg Med Chem Lett 14: 5339-42 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.021
BindingDB Entry DOI: 10.7270/Q2SJ1K31
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50153762
PNG
(3-(4-Methoxy-phenyl)-acrylic acid 2-{(1S,2S)-2-[(S...)
Show SMILES COc1ccc(C=CC(=O)OC(C)C(=O)[C@H]2C[C@@H]2[C@H](O)[C@H]2CC=CC(=O)O2)cc1 |w:6.5,c:23|
Show InChI InChI=1S/C22H24O7/c1-13(28-20(24)11-8-14-6-9-15(27-2)10-7-14)21(25)16-12-17(16)22(26)18-4-3-5-19(23)29-18/h3,5-11,13,16-18,22,26H,4,12H2,1-2H3/t13?,16-,17-,18+,22-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 6.00E+3n/an/an/an/an/an/a



Schering Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of MIP-1beta ligand of chemokine receptor 5 induced calcium signal in U-87-CCR5 cells by calcium mobilization assay


Bioorg Med Chem Lett 14: 5339-42 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.021
BindingDB Entry DOI: 10.7270/Q2SJ1K31
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50153762
PNG
(3-(4-Methoxy-phenyl)-acrylic acid 2-{(1S,2S)-2-[(S...)
Show SMILES COc1ccc(C=CC(=O)OC(C)C(=O)[C@H]2C[C@@H]2[C@H](O)[C@H]2CC=CC(=O)O2)cc1 |w:6.5,c:23|
Show InChI InChI=1S/C22H24O7/c1-13(28-20(24)11-8-14-6-9-15(27-2)10-7-14)21(25)16-12-17(16)22(26)18-4-3-5-19(23)29-18/h3,5-11,13,16-18,22,26H,4,12H2,1-2H3/t13?,16-,17-,18+,22-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 8.70E+3n/an/an/an/an/an/a



Schering Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of 50% of RANTES co-receptor of chemokine receptor 5 induced calcium signal in U-87-CCR5 cells by calcium mobilization assay


Bioorg Med Chem Lett 14: 5339-42 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.021
BindingDB Entry DOI: 10.7270/Q2SJ1K31
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50153762
PNG
(3-(4-Methoxy-phenyl)-acrylic acid 2-{(1S,2S)-2-[(S...)
Show SMILES COc1ccc(C=CC(=O)OC(C)C(=O)[C@H]2C[C@@H]2[C@H](O)[C@H]2CC=CC(=O)O2)cc1 |w:6.5,c:23|
Show InChI InChI=1S/C22H24O7/c1-13(28-20(24)11-8-14-6-9-15(27-2)10-7-14)21(25)16-12-17(16)22(26)18-4-3-5-19(23)29-18/h3,5-11,13,16-18,22,26H,4,12H2,1-2H3/t13?,16-,17-,18+,22-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 8.80E+3n/an/an/an/an/an/a



Schering Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of MIP-1alpha ligand of chemokine receptor 5 induced calcium signal in U-87-CCR5 cells by calcium mobilization assay


Bioorg Med Chem Lett 14: 5339-42 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.021
BindingDB Entry DOI: 10.7270/Q2SJ1K31
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50153762
PNG
(3-(4-Methoxy-phenyl)-acrylic acid 2-{(1S,2S)-2-[(S...)
Show SMILES COc1ccc(C=CC(=O)OC(C)C(=O)[C@H]2C[C@@H]2[C@H](O)[C@H]2CC=CC(=O)O2)cc1 |w:6.5,c:23|
Show InChI InChI=1S/C22H24O7/c1-13(28-20(24)11-8-14-6-9-15(27-2)10-7-14)21(25)16-12-17(16)22(26)18-4-3-5-19(23)29-18/h3,5-11,13,16-18,22,26H,4,12H2,1-2H3/t13?,16-,17-,18+,22-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>1.00E+4n/an/an/an/an/an/a



Schering Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of RANTES co-receptor of chemokine receptor 5 induced calcium signal in U-87-CCR5 cells by calcium mobilization assay


Bioorg Med Chem Lett 14: 5339-42 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.021
BindingDB Entry DOI: 10.7270/Q2SJ1K31
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50153762
PNG
(3-(4-Methoxy-phenyl)-acrylic acid 2-{(1S,2S)-2-[(S...)
Show SMILES COc1ccc(C=CC(=O)OC(C)C(=O)[C@H]2C[C@@H]2[C@H](O)[C@H]2CC=CC(=O)O2)cc1 |w:6.5,c:23|
Show InChI InChI=1S/C22H24O7/c1-13(28-20(24)11-8-14-6-9-15(27-2)10-7-14)21(25)16-12-17(16)22(26)18-4-3-5-19(23)29-18/h3,5-11,13,16-18,22,26H,4,12H2,1-2H3/t13?,16-,17-,18+,22-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>1.00E+4n/an/an/an/an/an/a



Schering Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of MIP-1alpha ligand of chemokine receptor 5 induced calcium signal in U-87-CCR5 cells by calcium mobilization assay


Bioorg Med Chem Lett 14: 5339-42 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.021
BindingDB Entry DOI: 10.7270/Q2SJ1K31
More data for this
Ligand-Target Pair