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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 498.6
BDBM208606

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

Found 5 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))
BDBM208606
PNG
(US9266876, 73)
Show SMILES C[C@@H]1CN(CCN1C(=O)Cn1cnc2cccnc12)c1sc(nc1-c1nc2ccccc2[nH]1)C1CC1
Show InChI InChI=1S/C26H26N8OS/c1-16-13-32(11-12-34(16)21(35)14-33-15-28-20-7-4-10-27-24(20)33)26-22(31-25(36-26)17-8-9-17)23-29-18-5-2-3-6-19(18)30-23/h2-7,10,15-17H,8-9,11-14H2,1H3,(H,29,30)/t16-/m1/s1
PDB

UniProtKB/SwissProt

antibodypedia
antibodypedia
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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))
BDBM208606
PNG
(US9266876, 73)
Show SMILES C[C@@H]1CN(CCN1C(=O)Cn1cnc2cccnc12)c1sc(nc1-c1nc2ccccc2[nH]1)C1CC1
Show InChI InChI=1S/C26H26N8OS/c1-16-13-32(11-12-34(16)21(35)14-33-15-28-20-7-4-10-27-24(20)33)26-22(31-25(36-26)17-8-9-17)23-29-18-5-2-3-6-19(18)30-23/h2-7,10,15-17H,8-9,11-14H2,1H3,(H,29,30)/t16-/m1/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 9.70n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00675
BindingDB Entry DOI: 10.7270/Q29K4G85
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM208606
PNG
(US9266876, 73)
Show SMILES C[C@@H]1CN(CCN1C(=O)Cn1cnc2cccnc12)c1sc(nc1-c1nc2ccccc2[nH]1)C1CC1
Show InChI InChI=1S/C26H26N8OS/c1-16-13-32(11-12-34(16)21(35)14-33-15-28-20-7-4-10-27-24(20)33)26-22(31-25(36-26)17-8-9-17)23-29-18-5-2-3-6-19(18)30-23/h2-7,10,15-17H,8-9,11-14H2,1H3,(H,29,30)/t16-/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 380n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00675
BindingDB Entry DOI: 10.7270/Q29K4G85
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 3


(Homo sapiens (Human))
BDBM208606
PNG
(US9266876, 73)
Show SMILES C[C@@H]1CN(CCN1C(=O)Cn1cnc2cccnc12)c1sc(nc1-c1nc2ccccc2[nH]1)C1CC1
Show InChI InChI=1S/C26H26N8OS/c1-16-13-32(11-12-34(16)21(35)14-33-15-28-20-7-4-10-27-24(20)33)26-22(31-25(36-26)17-8-9-17)23-29-18-5-2-3-6-19(18)30-23/h2-7,10,15-17H,8-9,11-14H2,1H3,(H,29,30)/t16-/m1/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 745n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00675
BindingDB Entry DOI: 10.7270/Q29K4G85
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 3


(Homo sapiens (Human))
BDBM208606
PNG
(US9266876, 73)
Show SMILES C[C@@H]1CN(CCN1C(=O)Cn1cnc2cccnc12)c1sc(nc1-c1nc2ccccc2[nH]1)C1CC1
Show InChI InChI=1S/C26H26N8OS/c1-16-13-32(11-12-34(16)21(35)14-33-15-28-20-7-4-10-27-24(20)33)26-22(31-25(36-26)17-8-9-17)23-29-18-5-2-3-6-19(18)30-23/h2-7,10,15-17H,8-9,11-14H2,1H3,(H,29,30)/t16-/m1/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 994n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00675
BindingDB Entry DOI: 10.7270/Q29K4G85
More data for this
Ligand-Target Pair