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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 533.5
BDBM208718

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

Found 3 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/Guanine nucleotide-binding protein subunit alpha-15


(Homo sapiens (Human))
BDBM208718
PNG
(US9266876, 185)
Show SMILES COCCn1c(nc2ccccc12)-c1nc(sc1N1CCN([C@H](C)C1)C(=O)Cn1cccn1)C(F)(F)F
Show InChI InChI=1S/C24H26F3N7O2S/c1-16-14-31(10-11-33(16)19(35)15-32-9-5-8-28-32)22-20(30-23(37-22)24(25,26)27)21-29-17-6-3-4-7-18(17)34(21)12-13-36-2/h3-9,16H,10-15H2,1-2H3/t16-/m1/s1
PDB

UniProtKB/SwissProt

antibodypedia
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 37n/an/an/an/a7.437



Actelion 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 US9266876 (2016)


BindingDB Entry DOI: 10.7270/Q2DB80NB
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 3


(Homo sapiens (Human))
BDBM208718
PNG
(US9266876, 185)
Show SMILES COCCn1c(nc2ccccc12)-c1nc(sc1N1CCN([C@H](C)C1)C(=O)Cn1cccn1)C(F)(F)F
Show InChI InChI=1S/C24H26F3N7O2S/c1-16-14-31(10-11-33(16)19(35)15-32-9-5-8-28-32)22-20(30-23(37-22)24(25,26)27)21-29-17-6-3-4-7-18(17)34(21)12-13-36-2/h3-9,16H,10-15H2,1-2H3/t16-/m1/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 150n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00676
BindingDB Entry DOI: 10.7270/Q2222ZSK
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 3


(Homo sapiens (Human))
BDBM208718
PNG
(US9266876, 185)
Show SMILES COCCn1c(nc2ccccc12)-c1nc(sc1N1CCN([C@H](C)C1)C(=O)Cn1cccn1)C(F)(F)F
Show InChI InChI=1S/C24H26F3N7O2S/c1-16-14-31(10-11-33(16)19(35)15-32-9-5-8-28-32)22-20(30-23(37-22)24(25,26)27)21-29-17-6-3-4-7-18(17)34(21)12-13-36-2/h3-9,16H,10-15H2,1-2H3/t16-/m1/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 6.89E+3n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00676
BindingDB Entry DOI: 10.7270/Q2222ZSK
More data for this
Ligand-Target Pair