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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 491.5
BDBM228198

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))
BDBM228198
PNG
(1-{(R)-4-[4-(2-Cyclopropyl-pyrimidin-5-yl)-2-trifl...)
Show SMILES CC1CNCC(N1C(=O)Cn1cnc(C)n1)c1sc(cc1-c1cnc(nc1)C1CC1)C(F)(F)F
Show InChI InChI=1S/C22H24F3N7OS/c1-12-6-26-9-17(32(12)19(33)10-31-11-29-13(2)30-31)20-16(5-18(34-20)22(23,24)25)15-7-27-21(28-8-15)14-3-4-14/h5,7-8,11-12,14,17,26H,3-4,6,9-10H2,1-2H3
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 5.20n/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))
BDBM228198
PNG
(1-{(R)-4-[4-(2-Cyclopropyl-pyrimidin-5-yl)-2-trifl...)
Show SMILES CC1CNCC(N1C(=O)Cn1cnc(C)n1)c1sc(cc1-c1cnc(nc1)C1CC1)C(F)(F)F
Show InChI InChI=1S/C22H24F3N7OS/c1-12-6-26-9-17(32(12)19(33)10-31-11-29-13(2)30-31)20-16(5-18(34-20)22(23,24)25)15-7-27-21(28-8-15)14-3-4-14/h5,7-8,11-12,14,17,26H,3-4,6,9-10H2,1-2H3
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 462n/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