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BDBM174777 US10053462, 8::US9102686, 8::US9540388, 8

SMILES: FC(F)(F)c1cccc(C(=O)N2[C@H]3CCC[C@@H]2c2nnc(-c4cscn4)n2C3)c1Cl

InChI Key: InChIKey=BASXUBNHRSXLCS-IINYFYTJSA-N

Data: 8 KI  8 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 12 hits for monomerid = 174777   
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


(Mus musculus)
BDBM174777
PNG
(US10053462, 8 | US9102686, 8 | US9540388, 8)
Show SMILES FC(F)(F)c1cccc(C(=O)N2[C@H]3CCC[C@@H]2c2nnc(-c4cscn4)n2C3)c1Cl
Show InChI InChI=1S/C19H15ClF3N5OS/c20-15-11(4-2-5-12(15)19(21,22)23)18(29)28-10-3-1-6-14(28)17-26-25-16(27(17)7-10)13-8-30-9-24-13/h2,4-5,8-10,14H,1,3,6-7H2/t10-,14+/m0/s1
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1.30n/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))
BDBM174777
PNG
(US10053462, 8 | US9102686, 8 | US9540388, 8)
Show SMILES FC(F)(F)c1cccc(C(=O)N2[C@H]3CCC[C@@H]2c2nnc(-c4cscn4)n2C3)c1Cl
Show InChI InChI=1S/C19H15ClF3N5OS/c20-15-11(4-2-5-12(15)19(21,22)23)18(29)28-10-3-1-6-14(28)17-26-25-16(27(17)7-10)13-8-30-9-24-13/h2,4-5,8-10,14H,1,3,6-7H2/t10-,14+/m0/s1
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1.30n/a 9.70n/an/an/an/a7.4n/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 (P2X7)


(Rattus norvegicus (Rat))
BDBM174777
PNG
(US10053462, 8 | US9102686, 8 | US9540388, 8)
Show SMILES FC(F)(F)c1cccc(C(=O)N2[C@H]3CCC[C@@H]2c2nnc(-c4cscn4)n2C3)c1Cl
Show InChI InChI=1S/C19H15ClF3N5OS/c20-15-11(4-2-5-12(15)19(21,22)23)18(29)28-10-3-1-6-14(28)17-26-25-16(27(17)7-10)13-8-30-9-24-13/h2,4-5,8-10,14H,1,3,6-7H2/t10-,14+/m0/s1
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1.30n/a 16n/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))
BDBM174777
PNG
(US10053462, 8 | US9102686, 8 | US9540388, 8)
Show SMILES FC(F)(F)c1cccc(C(=O)N2[C@H]3CCC[C@@H]2c2nnc(-c4cscn4)n2C3)c1Cl
Show InChI InChI=1S/C19H15ClF3N5OS/c20-15-11(4-2-5-12(15)19(21,22)23)18(29)28-10-3-1-6-14(28)17-26-25-16(27(17)7-10)13-8-30-9-24-13/h2,4-5,8-10,14H,1,3,6-7H2/t10-,14+/m0/s1
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1.30n/a 2.5n/an/an/an/a7.4n/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 (P2X7)


(Rattus norvegicus (Rat))
BDBM174777
PNG
(US10053462, 8 | US9102686, 8 | US9540388, 8)
Show SMILES FC(F)(F)c1cccc(C(=O)N2[C@H]3CCC[C@@H]2c2nnc(-c4cscn4)n2C3)c1Cl
Show InChI InChI=1S/C19H15ClF3N5OS/c20-15-11(4-2-5-12(15)19(21,22)23)18(29)28-10-3-1-6-14(28)17-26-25-16(27(17)7-10)13-8-30-9-24-13/h2,4-5,8-10,14H,1,3,6-7H2/t10-,14+/m0/s1
KEGG

UniProtKB/SwissProt

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PC cid
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UniChem

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1.30n/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.degree. C. On the day of the experiment, cell membrane preparations were made according...


US Patent US9102686 (2015)


BindingDB Entry DOI: 10.7270/Q22V2DXP
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM174777
PNG
(US10053462, 8 | US9102686, 8 | US9540388, 8)
Show SMILES FC(F)(F)c1cccc(C(=O)N2[C@H]3CCC[C@@H]2c2nnc(-c4cscn4)n2C3)c1Cl
Show InChI InChI=1S/C19H15ClF3N5OS/c20-15-11(4-2-5-12(15)19(21,22)23)18(29)28-10-3-1-6-14(28)17-26-25-16(27(17)7-10)13-8-30-9-24-13/h2,4-5,8-10,14H,1,3,6-7H2/t10-,14+/m0/s1
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10n/a 16n/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))
BDBM174777
PNG
(US10053462, 8 | US9102686, 8 | US9540388, 8)
Show SMILES FC(F)(F)c1cccc(C(=O)N2[C@H]3CCC[C@@H]2c2nnc(-c4cscn4)n2C3)c1Cl
Show InChI InChI=1S/C19H15ClF3N5OS/c20-15-11(4-2-5-12(15)19(21,22)23)18(29)28-10-3-1-6-14(28)17-26-25-16(27(17)7-10)13-8-30-9-24-13/h2,4-5,8-10,14H,1,3,6-7H2/t10-,14+/m0/s1
PDB

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10n/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))
BDBM174777
PNG
(US10053462, 8 | US9102686, 8 | US9540388, 8)
Show SMILES FC(F)(F)c1cccc(C(=O)N2[C@H]3CCC[C@@H]2c2nnc(-c4cscn4)n2C3)c1Cl
Show InChI InChI=1S/C19H15ClF3N5OS/c20-15-11(4-2-5-12(15)19(21,22)23)18(29)28-10-3-1-6-14(28)17-26-25-16(27(17)7-10)13-8-30-9-24-13/h2,4-5,8-10,14H,1,3,6-7H2/t10-,14+/m0/s1
PDB

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10n/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.degree. C. On the day of the experiment, cell membrane preparations were made according...


US Patent US9102686 (2015)


BindingDB Entry DOI: 10.7270/Q22V2DXP
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM174777
PNG
(US10053462, 8 | US9102686, 8 | US9540388, 8)
Show SMILES FC(F)(F)c1cccc(C(=O)N2[C@H]3CCC[C@@H]2c2nnc(-c4cscn4)n2C3)c1Cl
Show InChI InChI=1S/C19H15ClF3N5OS/c20-15-11(4-2-5-12(15)19(21,22)23)18(29)28-10-3-1-6-14(28)17-26-25-16(27(17)7-10)13-8-30-9-24-13/h2,4-5,8-10,14H,1,3,6-7H2/t10-,14+/m0/s1
PDB

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n/an/a 9.70n/an/an/an/a7.4n/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))
BDBM174777
PNG
(US10053462, 8 | US9102686, 8 | US9540388, 8)
Show SMILES FC(F)(F)c1cccc(C(=O)N2[C@H]3CCC[C@@H]2c2nnc(-c4cscn4)n2C3)c1Cl
Show InChI InChI=1S/C19H15ClF3N5OS/c20-15-11(4-2-5-12(15)19(21,22)23)18(29)28-10-3-1-6-14(28)17-26-25-16(27(17)7-10)13-8-30-9-24-13/h2,4-5,8-10,14H,1,3,6-7H2/t10-,14+/m0/s1
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n/an/a 2.5n/an/an/an/a7.4n/a



Janssen Pharmaceutica NV

US Patent


Assay Description
Ca.sup.2+flux: 1321N1 cells expressing the recombinant human, rat or mouse P2X7 channel was cultured in HyQ DME/(HyClone/Dulbecco's Modified Eagle Me...


US Patent US9102686 (2015)


BindingDB Entry DOI: 10.7270/Q22V2DXP
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM174777
PNG
(US10053462, 8 | US9102686, 8 | US9540388, 8)
Show SMILES FC(F)(F)c1cccc(C(=O)N2[C@H]3CCC[C@@H]2c2nnc(-c4cscn4)n2C3)c1Cl
Show InChI InChI=1S/C19H15ClF3N5OS/c20-15-11(4-2-5-12(15)19(21,22)23)18(29)28-10-3-1-6-14(28)17-26-25-16(27(17)7-10)13-8-30-9-24-13/h2,4-5,8-10,14H,1,3,6-7H2/t10-,14+/m0/s1
PDB

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n/an/a 9.70n/an/an/an/a7.4n/a



Janssen Pharmaceutica NV

US Patent


Assay Description
Ca.sup.2+flux: 1321N1 cells expressing the recombinant human, rat or mouse P2X7 channel was cultured in HyQ DME/(HyClone/Dulbecco's Modified Eagle Me...


US Patent US9102686 (2015)


BindingDB Entry DOI: 10.7270/Q22V2DXP
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Mus musculus)
BDBM174777
PNG
(US10053462, 8 | US9102686, 8 | US9540388, 8)
Show SMILES FC(F)(F)c1cccc(C(=O)N2[C@H]3CCC[C@@H]2c2nnc(-c4cscn4)n2C3)c1Cl
Show InChI InChI=1S/C19H15ClF3N5OS/c20-15-11(4-2-5-12(15)19(21,22)23)18(29)28-10-3-1-6-14(28)17-26-25-16(27(17)7-10)13-8-30-9-24-13/h2,4-5,8-10,14H,1,3,6-7H2/t10-,14+/m0/s1
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n/an/a 2.5n/an/an/an/a7.4n/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