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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 586.5
BDBM208694

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))
BDBM208694
PNG
(US9266876, 161)
Show SMILES COc1cc2nc([nH]c2cc1OC)-c1nc(sc1N1CCN([C@H](C)C1)C(=O)Cn1cnc2cccnc12)C(F)(F)F
Show InChI InChI=1S/C26H25F3N8O3S/c1-14-11-35(7-8-37(14)20(38)12-36-13-31-15-5-4-6-30-23(15)36)24-21(34-25(41-24)26(27,28)29)22-32-16-9-18(39-2)19(40-3)10-17(16)33-22/h4-6,9-10,13-14H,7-8,11-12H2,1-3H3,(H,32,33)/t14-/m1/s1
PDB

UniProtKB/SwissProt

antibodypedia
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 2n/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))
BDBM208694
PNG
(US9266876, 161)
Show SMILES COc1cc2nc([nH]c2cc1OC)-c1nc(sc1N1CCN([C@H](C)C1)C(=O)Cn1cnc2cccnc12)C(F)(F)F
Show InChI InChI=1S/C26H25F3N8O3S/c1-14-11-35(7-8-37(14)20(38)12-36-13-31-15-5-4-6-30-23(15)36)24-21(34-25(41-24)26(27,28)29)22-32-16-9-18(39-2)19(40-3)10-17(16)33-22/h4-6,9-10,13-14H,7-8,11-12H2,1-3H3,(H,32,33)/t14-/m1/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 3.20n/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))
BDBM208694
PNG
(US9266876, 161)
Show SMILES COc1cc2nc([nH]c2cc1OC)-c1nc(sc1N1CCN([C@H](C)C1)C(=O)Cn1cnc2cccnc12)C(F)(F)F
Show InChI InChI=1S/C26H25F3N8O3S/c1-14-11-35(7-8-37(14)20(38)12-36-13-31-15-5-4-6-30-23(15)36)24-21(34-25(41-24)26(27,28)29)22-32-16-9-18(39-2)19(40-3)10-17(16)33-22/h4-6,9-10,13-14H,7-8,11-12H2,1-3H3,(H,32,33)/t14-/m1/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 144n/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