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BDBM203323 (6r,10s)-11-{[3-fluoro-2-(trifluoromethyl)pyridin-4-yl]carbonyl}-3-pyridin-2-yl-5,6,7,8,9,10-hexahydro-6,10-epimino[1,2,4]triazolo[4,3-a]azocine::US10053462, 198::US9540388, 198

SMILES: Fc1c(ccnc1C(F)(F)F)C(=O)N1[C@H]2CCC[C@@H]1c1nnc(-c3ccccn3)n1C2

InChI Key: InChIKey=WARVFRVNTGZIOZ-SMDDNHRTSA-N

Data: 6 KI  6 IC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 8 hits for monomerid = 203323   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM203323
PNG
((6r,10s)-11-{[3-fluoro-2-(trifluoromethyl)pyridin-...)
Show SMILES Fc1c(ccnc1C(F)(F)F)C(=O)N1[C@H]2CCC[C@@H]1c1nnc(-c3ccccn3)n1C2
Show InChI InChI=1S/C20H16F4N6O/c21-15-12(7-9-26-16(15)20(22,23)24)19(31)30-11-4-3-6-14(30)18-28-27-17(29(18)10-11)13-5-1-2-8-25-13/h1-2,5,7-9,11,14H,3-4,6,10H2/t11-,14+/m0/s1
PDB

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UniProtKB/SwissProt

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UniChem
9.80n/an/an/an/an/an/an/an/a



Janssen Pharmaceutica NV

US Patent


Assay Description
human or rat P2X7-1321N1 cells were collected and frozen @ −80 C. On the day of the experiment, cell membrane preparations were made according...


US Patent US10053462 (2018)

More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Mus musculus)
BDBM203323
PNG
((6r,10s)-11-{[3-fluoro-2-(trifluoromethyl)pyridin-...)
Show SMILES Fc1c(ccnc1C(F)(F)F)C(=O)N1[C@H]2CCC[C@@H]1c1nnc(-c3ccccn3)n1C2
Show InChI InChI=1S/C20H16F4N6O/c21-15-12(7-9-26-16(15)20(22,23)24)19(31)30-11-4-3-6-14(30)18-28-27-17(29(18)10-11)13-5-1-2-8-25-13/h1-2,5,7-9,11,14H,3-4,6,10H2/t11-,14+/m0/s1
KEGG

UniProtKB/SwissProt

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PC sid
UniChem
6.20n/an/an/an/an/an/an/an/a



Janssen Pharmaceutica NV

US Patent


Assay Description
human or rat P2X7-1321N1 cells were collected and frozen @ −80 C. On the day of the experiment, cell membrane preparations were made according...


US Patent US10053462 (2018)

More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM203323
PNG
((6r,10s)-11-{[3-fluoro-2-(trifluoromethyl)pyridin-...)
Show SMILES Fc1c(ccnc1C(F)(F)F)C(=O)N1[C@H]2CCC[C@@H]1c1nnc(-c3ccccn3)n1C2
Show InChI InChI=1S/C20H16F4N6O/c21-15-12(7-9-26-16(15)20(22,23)24)19(31)30-11-4-3-6-14(30)18-28-27-17(29(18)10-11)13-5-1-2-8-25-13/h1-2,5,7-9,11,14H,3-4,6,10H2/t11-,14+/m0/s1
PDB

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n/an/a 20.9n/an/an/an/an/an/a



Janssen Pharmaceutica NV

US Patent


Assay Description
1321N1 cells expressing the recombinant human or rat P2X7 channel was cultured in HyQ DME/(HyClone/Dulbecco's Modified Eagle Medium) high glucose...


US Patent US10053462 (2018)

More data for this
Ligand-Target Pair
P2X purinoceptor 7 (P2X7)


(Rattus norvegicus (Rat))
BDBM203323
PNG
((6r,10s)-11-{[3-fluoro-2-(trifluoromethyl)pyridin-...)
Show SMILES Fc1c(ccnc1C(F)(F)F)C(=O)N1[C@H]2CCC[C@@H]1c1nnc(-c3ccccn3)n1C2
Show InChI InChI=1S/C20H16F4N6O/c21-15-12(7-9-26-16(15)20(22,23)24)19(31)30-11-4-3-6-14(30)18-28-27-17(29(18)10-11)13-5-1-2-8-25-13/h1-2,5,7-9,11,14H,3-4,6,10H2/t11-,14+/m0/s1
KEGG

UniProtKB/SwissProt

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PC cid
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6.20n/a 327n/an/an/an/an/an/a



Janssen Pharmaceutica NV

US Patent


Assay Description
1321N1 cells expressing the recombinant human or rat P2X7 channel was cultured in HyQ DME/(HyClone/Dulbecco's Modified Eagle Medium) high glucose...


US Patent US9540388 (2017)


BindingDB Entry DOI: 10.7270/Q20V8B0D
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM203323
PNG
((6r,10s)-11-{[3-fluoro-2-(trifluoromethyl)pyridin-...)
Show SMILES Fc1c(ccnc1C(F)(F)F)C(=O)N1[C@H]2CCC[C@@H]1c1nnc(-c3ccccn3)n1C2
Show InChI InChI=1S/C20H16F4N6O/c21-15-12(7-9-26-16(15)20(22,23)24)19(31)30-11-4-3-6-14(30)18-28-27-17(29(18)10-11)13-5-1-2-8-25-13/h1-2,5,7-9,11,14H,3-4,6,10H2/t11-,14+/m0/s1
PDB

KEGG

UniProtKB/SwissProt

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PC cid
PC sid
UniChem
9.80n/a 1.49E+3n/an/an/an/an/an/a



Janssen Pharmaceutica NV

US Patent


Assay Description
human or rat P2X7-1321N1 cells were collected and frozen @−80 C. On the day of the experiment, cell membrane preparations were made according ...


US Patent US9540388 (2017)


BindingDB Entry DOI: 10.7270/Q20V8B0D
More data for this
Ligand-Target Pair
P2X purinoceptor 7 (P2X7)


(Rattus norvegicus (Rat))
BDBM203323
PNG
((6r,10s)-11-{[3-fluoro-2-(trifluoromethyl)pyridin-...)
Show SMILES Fc1c(ccnc1C(F)(F)F)C(=O)N1[C@H]2CCC[C@@H]1c1nnc(-c3ccccn3)n1C2
Show InChI InChI=1S/C20H16F4N6O/c21-15-12(7-9-26-16(15)20(22,23)24)19(31)30-11-4-3-6-14(30)18-28-27-17(29(18)10-11)13-5-1-2-8-25-13/h1-2,5,7-9,11,14H,3-4,6,10H2/t11-,14+/m0/s1
KEGG

UniProtKB/SwissProt

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PC cid
PC sid
UniChem
6.20n/a 1.49E+3n/an/an/an/an/an/a



Janssen Pharmaceutica NV

US Patent


Assay Description
human or rat P2X7-1321N1 cells were collected and frozen @−80 C. On the day of the experiment, cell membrane preparations were made according ...


US Patent US9540388 (2017)


BindingDB Entry DOI: 10.7270/Q20V8B0D
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM203323
PNG
((6r,10s)-11-{[3-fluoro-2-(trifluoromethyl)pyridin-...)
Show SMILES Fc1c(ccnc1C(F)(F)F)C(=O)N1[C@H]2CCC[C@@H]1c1nnc(-c3ccccn3)n1C2
Show InChI InChI=1S/C20H16F4N6O/c21-15-12(7-9-26-16(15)20(22,23)24)19(31)30-11-4-3-6-14(30)18-28-27-17(29(18)10-11)13-5-1-2-8-25-13/h1-2,5,7-9,11,14H,3-4,6,10H2/t11-,14+/m0/s1
PDB

KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
6.20n/a 21n/an/an/an/an/an/a



Janssen Pharmaceutica NV

US Patent


Assay Description
1321N1 cells expressing the recombinant human or rat P2X7 channel was cultured in HyQ DME/(HyClone/Dulbecco's Modified Eagle Medium) high glucose...


US Patent US9540388 (2017)


BindingDB Entry DOI: 10.7270/Q20V8B0D
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Mus musculus)
BDBM203323
PNG
((6r,10s)-11-{[3-fluoro-2-(trifluoromethyl)pyridin-...)
Show SMILES Fc1c(ccnc1C(F)(F)F)C(=O)N1[C@H]2CCC[C@@H]1c1nnc(-c3ccccn3)n1C2
Show InChI InChI=1S/C20H16F4N6O/c21-15-12(7-9-26-16(15)20(22,23)24)19(31)30-11-4-3-6-14(30)18-28-27-17(29(18)10-11)13-5-1-2-8-25-13/h1-2,5,7-9,11,14H,3-4,6,10H2/t11-,14+/m0/s1
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
n/an/a 327n/an/an/an/an/an/a



Janssen Pharmaceutica NV

US Patent


Assay Description
1321N1 cells expressing the recombinant human or rat P2X7 channel was cultured in HyQ DME/(HyClone/Dulbecco's Modified Eagle Medium) high glucose...


US Patent US10053462 (2018)

More data for this
Ligand-Target Pair