BindingDB logo
myBDB logout
Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 563.5
BDBM228187

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-X-C chemokine receptor type 3


(Homo sapiens (Human))
BDBM228187
PNG
(2-[3-(1-Hydroxy-1-methyl-ethyl)-[1,2,4]triazol-1-y...)
Show SMILES CC1CNCC(N1C(=O)Cn1cnc(n1)C(C)(C)O)c1sc(cc1-c1cnc(nc1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C22H23F6N7O2S/c1-11-5-29-8-14(35(11)16(36)9-34-10-32-18(33-34)20(2,3)37)17-13(4-15(38-17)21(23,24)25)12-6-30-19(31-7-12)22(26,27)28/h4,6-7,10-11,14,29,37H,5,8-9H2,1-3H3
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 3.20n/an/an/an/a7.4n/a



IDORSIA PHARMACEUTICALS LTD.

US Patent


Assay Description
The bioactivity of compounds is tested in a fluorometric imaging plate reader (FLIPR: Molecular Devices) using engineered CHO-K1 cells expressing the...


US Patent US10047080 (2018)


BindingDB Entry DOI: 10.7270/Q2JQ130F
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 3


(Homo sapiens (Human))
BDBM228187
PNG
(2-[3-(1-Hydroxy-1-methyl-ethyl)-[1,2,4]triazol-1-y...)
Show SMILES CC1CNCC(N1C(=O)Cn1cnc(n1)C(C)(C)O)c1sc(cc1-c1cnc(nc1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C22H23F6N7O2S/c1-11-5-29-8-14(35(11)16(36)9-34-10-32-18(33-34)20(2,3)37)17-13(4-15(38-17)21(23,24)25)12-6-30-19(31-7-12)22(26,27)28/h4,6-7,10-11,14,29,37H,5,8-9H2,1-3H3
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 830n/an/an/an/an/an/a



IDORSIA PHARMACEUTICALS LTD.

US Patent


Assay Description
Stock solutions of test compounds are made up at a concentration of 10 mM in DMSO, and serially diluted in PBS containing 0.5% BSA to concentrations ...


US Patent US10047080 (2018)


BindingDB Entry DOI: 10.7270/Q2JQ130F
More data for this
Ligand-Target Pair