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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 533.6
BDBM228191

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))
BDBM228191
PNG
(2-(3-tert-Butyl-[1,2,4]triazol-1-yl)-1-{(R)-4-[4-(...)
Show SMILES CC1CNCC(N1C(=O)Cn1cnc(n1)C(C)(C)C)c1sc(cc1-c1cnc(nc1)C1CC1)C(F)(F)F
Show InChI InChI=1S/C25H30F3N7OS/c1-14-8-29-11-18(35(14)20(36)12-34-13-32-23(33-34)24(2,3)4)21-17(7-19(37-21)25(26,27)28)16-9-30-22(31-10-16)15-5-6-15/h7,9-10,13-15,18,29H,5-6,8,11-12H2,1-4H3
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 4.60n/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))
BDBM228191
PNG
(2-(3-tert-Butyl-[1,2,4]triazol-1-yl)-1-{(R)-4-[4-(...)
Show SMILES CC1CNCC(N1C(=O)Cn1cnc(n1)C(C)(C)C)c1sc(cc1-c1cnc(nc1)C1CC1)C(F)(F)F
Show InChI InChI=1S/C25H30F3N7OS/c1-14-8-29-11-18(35(14)20(36)12-34-13-32-23(33-34)24(2,3)4)21-17(7-19(37-21)25(26,27)28)16-9-30-22(31-10-16)15-5-6-15/h7,9-10,13-15,18,29H,5-6,8,11-12H2,1-4H3
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 679n/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