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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 635.7
BDBM50106931

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))
BDBM50106931
PNG
(CHEMBL106907 | Ethyl-(1-{4-[(R)-4-(1H-indol-3-ylme...)
Show SMILES CCN(C1CCN(CCC(C)(Cn2c(O)c(Cc3c[nH]c4ccccc34)[nH]c2=O)c2ccccc2)CC1)C(=O)OCc1ccccc1
Show InChI InChI=1S/C38H45N5O4/c1-3-42(37(46)47-26-28-12-6-4-7-13-28)31-18-21-41(22-19-31)23-20-38(2,30-14-8-5-9-15-30)27-43-35(44)34(40-36(43)45)24-29-25-39-33-17-11-10-16-32(29)33/h4-17,25,31,39,44H,3,18-24,26-27H2,1-2H3,(H,40,45)
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n/an/a 4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against C-C chemokine receptor type 5 stably expressed in Chinese hamster ovary (CHO) cells using [125I]-MIP-1 alpha as the radiolig...


Bioorg Med Chem Lett 11: 3099-102 (2001)


BindingDB Entry DOI: 10.7270/Q2KK9B26
More data for this
Ligand-Target Pair
C-C chemokine receptor type 4


(Homo sapiens (Human))
BDBM50106931
PNG
(CHEMBL106907 | Ethyl-(1-{4-[(R)-4-(1H-indol-3-ylme...)
Show SMILES CCN(C1CCN(CCC(C)(Cn2c(O)c(Cc3c[nH]c4ccccc34)[nH]c2=O)c2ccccc2)CC1)C(=O)OCc1ccccc1
Show InChI InChI=1S/C38H45N5O4/c1-3-42(37(46)47-26-28-12-6-4-7-13-28)31-18-21-41(22-19-31)23-20-38(2,30-14-8-5-9-15-30)27-43-35(44)34(40-36(43)45)24-29-25-39-33-17-11-10-16-32(29)33/h4-17,25,31,39,44H,3,18-24,26-27H2,1-2H3,(H,40,45)
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n/an/a>1.00E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against C-C chemokine receptor type 4


Bioorg Med Chem Lett 11: 3099-102 (2001)


BindingDB Entry DOI: 10.7270/Q2KK9B26
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50106931
PNG
(CHEMBL106907 | Ethyl-(1-{4-[(R)-4-(1H-indol-3-ylme...)
Show SMILES CCN(C1CCN(CCC(C)(Cn2c(O)c(Cc3c[nH]c4ccccc34)[nH]c2=O)c2ccccc2)CC1)C(=O)OCc1ccccc1
Show InChI InChI=1S/C38H45N5O4/c1-3-42(37(46)47-26-28-12-6-4-7-13-28)31-18-21-41(22-19-31)23-20-38(2,30-14-8-5-9-15-30)27-43-35(44)34(40-36(43)45)24-29-25-39-33-17-11-10-16-32(29)33/h4-17,25,31,39,44H,3,18-24,26-27H2,1-2H3,(H,40,45)
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n/an/a>1.00E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against C-C chemokine receptor type 2


Bioorg Med Chem Lett 11: 3099-102 (2001)


BindingDB Entry DOI: 10.7270/Q2KK9B26
More data for this
Ligand-Target Pair
C-C chemokine receptor type 3


(Homo sapiens (Human))
BDBM50106931
PNG
(CHEMBL106907 | Ethyl-(1-{4-[(R)-4-(1H-indol-3-ylme...)
Show SMILES CCN(C1CCN(CCC(C)(Cn2c(O)c(Cc3c[nH]c4ccccc34)[nH]c2=O)c2ccccc2)CC1)C(=O)OCc1ccccc1
Show InChI InChI=1S/C38H45N5O4/c1-3-42(37(46)47-26-28-12-6-4-7-13-28)31-18-21-41(22-19-31)23-20-38(2,30-14-8-5-9-15-30)27-43-35(44)34(40-36(43)45)24-29-25-39-33-17-11-10-16-32(29)33/h4-17,25,31,39,44H,3,18-24,26-27H2,1-2H3,(H,40,45)
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n/an/a>1.00E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against C-C chemokine receptor type 3


Bioorg Med Chem Lett 11: 3099-102 (2001)


BindingDB Entry DOI: 10.7270/Q2KK9B26
More data for this
Ligand-Target Pair
C-C chemokine receptor type 1


(Homo sapiens (Human))
BDBM50106931
PNG
(CHEMBL106907 | Ethyl-(1-{4-[(R)-4-(1H-indol-3-ylme...)
Show SMILES CCN(C1CCN(CCC(C)(Cn2c(O)c(Cc3c[nH]c4ccccc34)[nH]c2=O)c2ccccc2)CC1)C(=O)OCc1ccccc1
Show InChI InChI=1S/C38H45N5O4/c1-3-42(37(46)47-26-28-12-6-4-7-13-28)31-18-21-41(22-19-31)23-20-38(2,30-14-8-5-9-15-30)27-43-35(44)34(40-36(43)45)24-29-25-39-33-17-11-10-16-32(29)33/h4-17,25,31,39,44H,3,18-24,26-27H2,1-2H3,(H,40,45)
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n/an/a>1.00E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against C-C chemokine receptor type 1


Bioorg Med Chem Lett 11: 3099-102 (2001)


BindingDB Entry DOI: 10.7270/Q2KK9B26
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))
BDBM50106931
PNG
(CHEMBL106907 | Ethyl-(1-{4-[(R)-4-(1H-indol-3-ylme...)
Show SMILES CCN(C1CCN(CCC(C)(Cn2c(O)c(Cc3c[nH]c4ccccc34)[nH]c2=O)c2ccccc2)CC1)C(=O)OCc1ccccc1
Show InChI InChI=1S/C38H45N5O4/c1-3-42(37(46)47-26-28-12-6-4-7-13-28)31-18-21-41(22-19-31)23-20-38(2,30-14-8-5-9-15-30)27-43-35(44)34(40-36(43)45)24-29-25-39-33-17-11-10-16-32(29)33/h4-17,25,31,39,44H,3,18-24,26-27H2,1-2H3,(H,40,45)
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

PubMed
n/an/a>1.00E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against C-X-C chemokine receptor type 4


Bioorg Med Chem Lett 11: 3099-102 (2001)


BindingDB Entry DOI: 10.7270/Q2KK9B26
More data for this
Ligand-Target Pair