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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 571.5
BDBM208767

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))
BDBM208767
PNG
(US9266876, 234)
Show SMILES C[C@@H]1CN(CCN1C(=O)Cn1nc(C)nc1C)c1sc(nc1-c1nc2ccc(cc2[nH]1)-n1cncn1)C(F)(F)F
Show InChI InChI=1S/C24H24F3N11OS/c1-13-9-35(6-7-36(13)19(39)10-37-15(3)30-14(2)34-37)22-20(33-23(40-22)24(25,26)27)21-31-17-5-4-16(8-18(17)32-21)38-12-28-11-29-38/h4-5,8,11-13H,6-7,9-10H2,1-3H3,(H,31,32)/t13-/m1/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 5.80n/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))
BDBM208767
PNG
(US9266876, 234)
Show SMILES C[C@@H]1CN(CCN1C(=O)Cn1nc(C)nc1C)c1sc(nc1-c1nc2ccc(cc2[nH]1)-n1cncn1)C(F)(F)F
Show InChI InChI=1S/C24H24F3N11OS/c1-13-9-35(6-7-36(13)19(39)10-37-15(3)30-14(2)34-37)22-20(33-23(40-22)24(25,26)27)21-31-17-5-4-16(8-18(17)32-21)38-12-28-11-29-38/h4-5,8,11-13H,6-7,9-10H2,1-3H3,(H,31,32)/t13-/m1/s1
PDB

UniProtKB/SwissProt

antibodypedia
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 6n/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))
BDBM208767
PNG
(US9266876, 234)
Show SMILES C[C@@H]1CN(CCN1C(=O)Cn1nc(C)nc1C)c1sc(nc1-c1nc2ccc(cc2[nH]1)-n1cncn1)C(F)(F)F
Show InChI InChI=1S/C24H24F3N11OS/c1-13-9-35(6-7-36(13)19(39)10-37-15(3)30-14(2)34-37)22-20(33-23(40-22)24(25,26)27)21-31-17-5-4-16(8-18(17)32-21)38-12-28-11-29-38/h4-5,8,11-13H,6-7,9-10H2,1-3H3,(H,31,32)/t13-/m1/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.14E+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