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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 541.1
BDBM50096541

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

Found 3 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))
BDBM50096541
PNG
(1'-[3-(3-chlorophenyl)-4-methyl(phenyl)sulfonamido...)
Show SMILES CN(C[C@@H](CCN1CCC2(CSc3ccccc23)CC1)c1cccc(Cl)c1)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C29H33ClN2O2S2/c1-31(36(33,34)26-10-3-2-4-11-26)21-24(23-8-7-9-25(30)20-23)14-17-32-18-15-29(16-19-32)22-35-28-13-6-5-12-27(28)29/h2-13,20,24H,14-19,21-22H2,1H3/t24-/m1/s1
PDB

KEGG

UniProtKB/SwissProt

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PubMed
n/an/a 270n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against specific binding of [125I]-MIP-1 alpha to human CCR5 receptor.


Bioorg Med Chem Lett 11: 265-70 (2001)


BindingDB Entry DOI: 10.7270/Q2668CFZ
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50096541
PNG
(1'-[3-(3-chlorophenyl)-4-methyl(phenyl)sulfonamido...)
Show SMILES CN(C[C@@H](CCN1CCC2(CSc3ccccc23)CC1)c1cccc(Cl)c1)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C29H33ClN2O2S2/c1-31(36(33,34)26-10-3-2-4-11-26)21-24(23-8-7-9-25(30)20-23)14-17-32-18-15-29(16-19-32)22-35-28-13-6-5-12-27(28)29/h2-13,20,24H,14-19,21-22H2,1H3/t24-/m1/s1
PDB

KEGG

UniProtKB/SwissProt

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

Patents


Similars

PubMed
n/an/a 270n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [125I]-MIP-1 alpha binding to human CCR5 receptor expressed in Chinese hamster ovary (CHO) cells


Bioorg Med Chem Lett 11: 2469-73 (2001)


BindingDB Entry DOI: 10.7270/Q26T0KWF
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50096541
PNG
(1'-[3-(3-chlorophenyl)-4-methyl(phenyl)sulfonamido...)
Show SMILES CN(C[C@@H](CCN1CCC2(CSc3ccccc23)CC1)c1cccc(Cl)c1)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C29H33ClN2O2S2/c1-31(36(33,34)26-10-3-2-4-11-26)21-24(23-8-7-9-25(30)20-23)14-17-32-18-15-29(16-19-32)22-35-28-13-6-5-12-27(28)29/h2-13,20,24H,14-19,21-22H2,1H3/t24-/m1/s1
PDB

KEGG

UniProtKB/SwissProt

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

Patents


Similars

Article
n/an/a 600n/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity at Homo sapiens (human) CCR5 receptor


Citation and Details

Article DOI: 10.1007/s00044-011-9863-2
BindingDB Entry DOI: 10.7270/Q20Z765N
More data for this
Ligand-Target Pair