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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 572.6
BDBM208755

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


(Homo sapiens (Human))
BDBM208755
PNG
(US9266876, 222)
Show SMILES C[C@@H]1CN(CCN1C(=O)Cn1cc(cn1)C1CCN(C)CC1)c1sc(nc1-c1nc2ccccc2[nH]1)C(F)(F)F
Show InChI InChI=1S/C27H31F3N8OS/c1-17-14-36(11-12-38(17)22(39)16-37-15-19(13-31-37)18-7-9-35(2)10-8-18)25-23(34-26(40-25)27(28,29)30)24-32-20-5-3-4-6-21(20)33-24/h3-6,13,15,17-18H,7-12,14,16H2,1-2H3,(H,32,33)/t17-/m1/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 15n/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/Guanine nucleotide-binding protein subunit alpha-15


(Homo sapiens (Human))
BDBM208755
PNG
(US9266876, 222)
Show SMILES C[C@@H]1CN(CCN1C(=O)Cn1cc(cn1)C1CCN(C)CC1)c1sc(nc1-c1nc2ccccc2[nH]1)C(F)(F)F
Show InChI InChI=1S/C27H31F3N8OS/c1-17-14-36(11-12-38(17)22(39)16-37-15-19(13-31-37)18-7-9-35(2)10-8-18)25-23(34-26(40-25)27(28,29)30)24-32-20-5-3-4-6-21(20)33-24/h3-6,13,15,17-18H,7-12,14,16H2,1-2H3,(H,32,33)/t17-/m1/s1
PDB

UniProtKB/SwissProt

antibodypedia
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 16n/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))
BDBM208755
PNG
(US9266876, 222)
Show SMILES C[C@@H]1CN(CCN1C(=O)Cn1cc(cn1)C1CCN(C)CC1)c1sc(nc1-c1nc2ccccc2[nH]1)C(F)(F)F
Show InChI InChI=1S/C27H31F3N8OS/c1-17-14-36(11-12-38(17)22(39)16-37-15-19(13-31-37)18-7-9-35(2)10-8-18)25-23(34-26(40-25)27(28,29)30)24-32-20-5-3-4-6-21(20)33-24/h3-6,13,15,17-18H,7-12,14,16H2,1-2H3,(H,32,33)/t17-/m1/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.69E+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