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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 573.6
BDBM208712

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))
BDBM208712
PNG
(US9266876, 179)
Show SMILES C[C@@H]1CN(CCN1C(=O)Cn1cccn1)c1sc(nc1-c1nc2ccc(cc2[nH]1)N1CCN(C)CC1)C(F)(F)F
Show InChI InChI=1S/C26H30F3N9OS/c1-17-15-36(12-13-38(17)21(39)16-37-7-3-6-30-37)24-22(33-25(40-24)26(27,28)29)23-31-19-5-4-18(14-20(19)32-23)35-10-8-34(2)9-11-35/h3-7,14,17H,8-13,15-16H2,1-2H3,(H,31,32)/t17-/m1/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.60n/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))
BDBM208712
PNG
(US9266876, 179)
Show SMILES C[C@@H]1CN(CCN1C(=O)Cn1cccn1)c1sc(nc1-c1nc2ccc(cc2[nH]1)N1CCN(C)CC1)C(F)(F)F
Show InChI InChI=1S/C26H30F3N9OS/c1-17-15-36(12-13-38(17)21(39)16-37-7-3-6-30-37)24-22(33-25(40-24)26(27,28)29)23-31-19-5-4-18(14-20(19)32-23)35-10-8-34(2)9-11-35/h3-7,14,17H,8-13,15-16H2,1-2H3,(H,31,32)/t17-/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))
BDBM208712
PNG
(US9266876, 179)
Show SMILES C[C@@H]1CN(CCN1C(=O)Cn1cccn1)c1sc(nc1-c1nc2ccc(cc2[nH]1)N1CCN(C)CC1)C(F)(F)F
Show InChI InChI=1S/C26H30F3N9OS/c1-17-15-36(12-13-38(17)21(39)16-37-7-3-6-30-37)24-22(33-25(40-24)26(27,28)29)23-31-19-5-4-18(14-20(19)32-23)35-10-8-34(2)9-11-35/h3-7,14,17H,8-13,15-16H2,1-2H3,(H,31,32)/t17-/m1/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 122n/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