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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 458.6
BDBM50104265

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

Found 2 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))
BDBM50104265
PNG
(CHEMBL83773 | N-Methyl-N-{4-[4-(3-methyl-ureido)-p...)
Show SMILES CNC(=O)NC1CCN(CCC(CN(C)S(=O)(=O)c2ccccc2)c2ccccc2)CC1
Show InChI InChI=1S/C24H34N4O3S/c1-25-24(29)26-22-14-17-28(18-15-22)16-13-21(20-9-5-3-6-10-20)19-27(2)32(30,31)23-11-7-4-8-12-23/h3-12,21-22H,13-19H2,1-2H3,(H2,25,26,29)
PDB

KEGG

UniProtKB/SwissProt

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

Similars

Article
n/an/a 120n/an/an/an/an/an/a


TBA

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


Citation and Details

Article DOI: 10.1007/s00044-012-0138-3
BindingDB Entry DOI: 10.7270/Q2W3807W
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50104265
PNG
(CHEMBL83773 | N-Methyl-N-{4-[4-(3-methyl-ureido)-p...)
Show SMILES CNC(=O)NC1CCN(CCC(CN(C)S(=O)(=O)c2ccccc2)c2ccccc2)CC1
Show InChI InChI=1S/C24H34N4O3S/c1-25-24(29)26-22-14-17-28(18-15-22)16-13-21(20-9-5-3-6-10-20)19-27(2)32(30,31)23-11-7-4-8-12-23/h3-12,21-22H,13-19H2,1-2H3,(H2,25,26,29)
PDB

KEGG

UniProtKB/SwissProt

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


Bioorg Med Chem Lett 11: 2475-9 (2001)


BindingDB Entry DOI: 10.7270/Q2319V4F
More data for this
Ligand-Target Pair