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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 Monomerid = 50305777   
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))
BDBM50305777
PNG
(1-(4-(2-((3aR,6aS)-5-(4,6-dimethylpyrimidine-5-car...)
Show SMILES Cc1ncnc(C)c1C(=O)N1C[C@@H]2CN(CCC3(CCN(CC3)C(=O)C(C)(C)C)c3cccc(F)c3)C[C@@H]2C1
Show InChI InChI=1/C31H42FN5O2/c1-21-27(22(2)34-20-33-21)28(38)37-18-23-16-35(17-24(23)19-37)12-9-31(25-7-6-8-26(32)15-25)10-13-36(14-11-31)29(39)30(3,4)5/h6-8,15,20,23-24H,9-14,16-19H2,1-5H3/t23-,24+
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 59n/an/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Antagonist activity at human CCR5


Bioorg Med Chem Lett 20: 704-8 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.072
BindingDB Entry DOI: 10.7270/Q22R3RSC
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50305777
PNG
(1-(4-(2-((3aR,6aS)-5-(4,6-dimethylpyrimidine-5-car...)
Show SMILES Cc1ncnc(C)c1C(=O)N1C[C@@H]2CN(CCC3(CCN(CC3)C(=O)C(C)(C)C)c3cccc(F)c3)C[C@@H]2C1
Show InChI InChI=1/C31H42FN5O2/c1-21-27(22(2)34-20-33-21)28(38)37-18-23-16-35(17-24(23)19-37)12-9-31(25-7-6-8-26(32)15-25)10-13-36(14-11-31)29(39)30(3,4)5/h6-8,15,20,23-24H,9-14,16-19H2,1-5H3/t23-,24+
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 129n/an/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant CCR5 by cell-cell fusion assay


Bioorg Med Chem Lett 20: 704-8 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.072
BindingDB Entry DOI: 10.7270/Q22R3RSC
More data for this
Ligand-Target Pair