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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 517.6
BDBM50464169

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

Found 1 hit 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))
BDBM50464169
PNG
(CHEMBL4244672)
Show SMILES [H][C@]12CC[C@]([H])(C[C@H](C1)n1c(C)nnc1C1CC1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1cccs1 |r,TLB:19:18:7.6.8:3.2,THB:9:7:18:3.2|
Show InChI InChI=1S/C27H37F2N5OS/c1-17-31-32-25(18-4-5-18)34(17)22-15-20-6-7-21(16-22)33(20)13-10-23(24-3-2-14-36-24)30-26(35)19-8-11-27(28,29)12-9-19/h2-3,14,18-23H,4-13,15-16H2,1H3,(H,30,35)/t20-,21+,22-,23-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 2.90n/an/an/an/an/an/a



University of Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Antagonist activity at CCR5 (unknown origin) expressed in HEK293 cells co-expressing Galpha16 assessed as inhibition of RANTES-induced calcium flux p...


J Med Chem 61: 9621-9636 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01077
BindingDB Entry DOI: 10.7270/Q2W95CVF
More data for this
Ligand-Target Pair