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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 682.2
BDBM50106938

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))
BDBM50106938
PNG
(Allyl-(1-{3-(3-chloro-phenyl)-4-[(R)-4-(1H-indol-3...)
Show SMILES CC(CCN1CCC(CC1)N(CC=C)C(=O)OCc1ccccc1)(Cn1c(O)c(Cc2c[nH]c3ccccc23)[nH]c1=O)c1cccc(Cl)c1
Show InChI InChI=1S/C39H44ClN5O4/c1-3-19-44(38(48)49-26-28-10-5-4-6-11-28)32-16-20-43(21-17-32)22-18-39(2,30-12-9-13-31(40)24-30)27-45-36(46)35(42-37(45)47)23-29-25-41-34-15-8-7-14-33(29)34/h3-15,24-25,32,41,46H,1,16-23,26-27H2,2H3,(H,42,47)
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n/an/a 32n/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 3


(Homo sapiens (Human))
BDBM50106938
PNG
(Allyl-(1-{3-(3-chloro-phenyl)-4-[(R)-4-(1H-indol-3...)
Show SMILES CC(CCN1CCC(CC1)N(CC=C)C(=O)OCc1ccccc1)(Cn1c(O)c(Cc2c[nH]c3ccccc23)[nH]c1=O)c1cccc(Cl)c1
Show InChI InChI=1S/C39H44ClN5O4/c1-3-19-44(38(48)49-26-28-10-5-4-6-11-28)32-16-20-43(21-17-32)22-18-39(2,30-12-9-13-31(40)24-30)27-45-36(46)35(42-37(45)47)23-29-25-41-34-15-8-7-14-33(29)34/h3-15,24-25,32,41,46H,1,16-23,26-27H2,2H3,(H,42,47)
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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))
BDBM50106938
PNG
(Allyl-(1-{3-(3-chloro-phenyl)-4-[(R)-4-(1H-indol-3...)
Show SMILES CC(CCN1CCC(CC1)N(CC=C)C(=O)OCc1ccccc1)(Cn1c(O)c(Cc2c[nH]c3ccccc23)[nH]c1=O)c1cccc(Cl)c1
Show InChI InChI=1S/C39H44ClN5O4/c1-3-19-44(38(48)49-26-28-10-5-4-6-11-28)32-16-20-43(21-17-32)22-18-39(2,30-12-9-13-31(40)24-30)27-45-36(46)35(42-37(45)47)23-29-25-41-34-15-8-7-14-33(29)34/h3-15,24-25,32,41,46H,1,16-23,26-27H2,2H3,(H,42,47)
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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))
BDBM50106938
PNG
(Allyl-(1-{3-(3-chloro-phenyl)-4-[(R)-4-(1H-indol-3...)
Show SMILES CC(CCN1CCC(CC1)N(CC=C)C(=O)OCc1ccccc1)(Cn1c(O)c(Cc2c[nH]c3ccccc23)[nH]c1=O)c1cccc(Cl)c1
Show InChI InChI=1S/C39H44ClN5O4/c1-3-19-44(38(48)49-26-28-10-5-4-6-11-28)32-16-20-43(21-17-32)22-18-39(2,30-12-9-13-31(40)24-30)27-45-36(46)35(42-37(45)47)23-29-25-41-34-15-8-7-14-33(29)34/h3-15,24-25,32,41,46H,1,16-23,26-27H2,2H3,(H,42,47)
PDB

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antibodypedia
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PC cid
PC sid
UniChem

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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-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
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50106938
PNG
(Allyl-(1-{3-(3-chloro-phenyl)-4-[(R)-4-(1H-indol-3...)
Show SMILES CC(CCN1CCC(CC1)N(CC=C)C(=O)OCc1ccccc1)(Cn1c(O)c(Cc2c[nH]c3ccccc23)[nH]c1=O)c1cccc(Cl)c1
Show InChI InChI=1S/C39H44ClN5O4/c1-3-19-44(38(48)49-26-28-10-5-4-6-11-28)32-16-20-43(21-17-32)22-18-39(2,30-12-9-13-31(40)24-30)27-45-36(46)35(42-37(45)47)23-29-25-41-34-15-8-7-14-33(29)34/h3-15,24-25,32,41,46H,1,16-23,26-27H2,2H3,(H,42,47)
PDB

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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 4


(Homo sapiens (Human))
BDBM50106938
PNG
(Allyl-(1-{3-(3-chloro-phenyl)-4-[(R)-4-(1H-indol-3...)
Show SMILES CC(CCN1CCC(CC1)N(CC=C)C(=O)OCc1ccccc1)(Cn1c(O)c(Cc2c[nH]c3ccccc23)[nH]c1=O)c1cccc(Cl)c1
Show InChI InChI=1S/C39H44ClN5O4/c1-3-19-44(38(48)49-26-28-10-5-4-6-11-28)32-16-20-43(21-17-32)22-18-39(2,30-12-9-13-31(40)24-30)27-45-36(46)35(42-37(45)47)23-29-25-41-34-15-8-7-14-33(29)34/h3-15,24-25,32,41,46H,1,16-23,26-27H2,2H3,(H,42,47)
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-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