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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'C-C chemokine receptor type 5' and Ligand = 'BDBM50096516'   
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))
BDBM50096516
PNG
(1'-[3-(3,4-dichlorophenyl)-4-methyl(8-quinolyl)sul...)
Show SMILES CN(C[C@@H](CCN1CCC2(CS(=O)c3ccccc23)CC1)c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1cccc2cccnc12
Show InChI InChI=1S/C32H33Cl2N3O3S2/c1-36(42(39,40)30-10-4-6-23-7-5-16-35-31(23)30)21-25(24-11-12-27(33)28(34)20-24)13-17-37-18-14-32(15-19-37)22-41(38)29-9-3-2-8-26(29)32/h2-12,16,20,25H,13-15,17-19,21-22H2,1H3/t25-,41?/m1/s1
PDB

KEGG

UniProtKB/SwissProt

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

Similars

PubMed
n/an/a 90n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards human CCR5 receptor in Chinese hamster ovary (CHO) cells using [125I]-MIP-1 alpha as radioligand


Bioorg Med Chem Lett 11: 259-64 (2001)


BindingDB Entry DOI: 10.7270/Q29Z945C
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50096516
PNG
(1'-[3-(3,4-dichlorophenyl)-4-methyl(8-quinolyl)sul...)
Show SMILES CN(C[C@@H](CCN1CCC2(CS(=O)c3ccccc23)CC1)c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1cccc2cccnc12
Show InChI InChI=1S/C32H33Cl2N3O3S2/c1-36(42(39,40)30-10-4-6-23-7-5-16-35-31(23)30)21-25(24-11-12-27(33)28(34)20-24)13-17-37-18-14-32(15-19-37)22-41(38)29-9-3-2-8-26(29)32/h2-12,16,20,25H,13-15,17-19,21-22H2,1H3/t25-,41?/m1/s1
PDB

KEGG

UniProtKB/SwissProt

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

Similars

Article
n/an/a 1.40E+4n/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