BindingDB logo
myBDB logout

BDBM320045 3-[(3-fluoro-1- methylpiperidin-4- yl)oxy]-5-(5- methyl-1,3- thiazol-2-yl)-N- {(1R)-1-[2- (trifluoromethyl) pyrimidin-5- yl]ethyl} benzamide, as a single unknown isomer::US10174016, Example 212

SMILES: C[C@@H](NC(=O)c1cc(OC2CCN(C)CC2F)cc(c1)-c1ncc(C)s1)c1cnc(nc1)C(F)(F)F

InChI Key: InChIKey=XFFHESNTQMKRAI-WPUWVODUSA-N

Data: 4 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 4 hits for monomerid = 320045   
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 3


(Homo sapiens (human))
BDBM320045
PNG
(3-[(3-fluoro-1- methylpiperidin-4- yl)oxy]-5-(5- m...)
Show SMILES C[C@@H](NC(=O)c1cc(OC2CCN(C)CC2F)cc(c1)-c1ncc(C)s1)c1cnc(nc1)C(F)(F)F
Show InChI InChI=1S/C24H25F4N5O2S/c1-13-9-29-22(36-13)16-6-15(7-18(8-16)35-20-4-5-33(3)12-19(20)25)21(34)32-14(2)17-10-30-23(31-11-17)24(26,27)28/h6-11,14,19-20H,4-5,12H2,1-3H3,(H,32,34)/t14-,19?,20?/m1/s1
PDB

KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 4n/an/an/an/an/an/a



Bayer Aktiengesellschaft

US Patent


Assay Description
A fluorescent imaging plate reader (FLEX/FLIPR station; Molecular Devices) was used to monitor intracellular calcium levels using the calcium-chelati...


US Patent US10183937 (2019)

More data for this
Ligand-Target Pair
P2X purinoceptor 2


(HUMAN)
BDBM320045
PNG
(3-[(3-fluoro-1- methylpiperidin-4- yl)oxy]-5-(5- m...)
Show SMILES C[C@@H](NC(=O)c1cc(OC2CCN(C)CC2F)cc(c1)-c1ncc(C)s1)c1cnc(nc1)C(F)(F)F
Show InChI InChI=1S/C24H25F4N5O2S/c1-13-9-29-22(36-13)16-6-15(7-18(8-16)35-20-4-5-33(3)12-19(20)25)21(34)32-14(2)17-10-30-23(31-11-17)24(26,27)28/h6-11,14,19-20H,4-5,12H2,1-3H3,(H,32,34)/t14-,19?,20?/m1/s1
UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 46n/an/an/an/an/an/a



BEYER AKTIENGESELLSCHAFT

US Patent


Assay Description
A fluorescent imaging plate reader (FLEX/FLIPR station; Molecular Devices) was used to monitor intracellular calcium levels using the calcium-chelati...


US Patent US10174016 (2019)

More data for this
Ligand-Target Pair
P2X purinoceptor 3


(Homo sapiens (human))
BDBM320045
PNG
(3-[(3-fluoro-1- methylpiperidin-4- yl)oxy]-5-(5- m...)
Show SMILES C[C@@H](NC(=O)c1cc(OC2CCN(C)CC2F)cc(c1)-c1ncc(C)s1)c1cnc(nc1)C(F)(F)F
Show InChI InChI=1S/C24H25F4N5O2S/c1-13-9-29-22(36-13)16-6-15(7-18(8-16)35-20-4-5-33(3)12-19(20)25)21(34)32-14(2)17-10-30-23(31-11-17)24(26,27)28/h6-11,14,19-20H,4-5,12H2,1-3H3,(H,32,34)/t14-,19?,20?/m1/s1
PDB

KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 4n/an/an/an/an/an/a



BEYER AKTIENGESELLSCHAFT

US Patent


Assay Description
A fluorescent imaging plate reader (FLEX/FLIPR station; Molecular Devices) was used to monitor intracellular calcium levels using the calcium-chelati...


US Patent US10174016 (2019)

More data for this
Ligand-Target Pair
P2X purinoceptor 2


(HUMAN)
BDBM320045
PNG
(3-[(3-fluoro-1- methylpiperidin-4- yl)oxy]-5-(5- m...)
Show SMILES C[C@@H](NC(=O)c1cc(OC2CCN(C)CC2F)cc(c1)-c1ncc(C)s1)c1cnc(nc1)C(F)(F)F
Show InChI InChI=1S/C24H25F4N5O2S/c1-13-9-29-22(36-13)16-6-15(7-18(8-16)35-20-4-5-33(3)12-19(20)25)21(34)32-14(2)17-10-30-23(31-11-17)24(26,27)28/h6-11,14,19-20H,4-5,12H2,1-3H3,(H,32,34)/t14-,19?,20?/m1/s1
UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 46n/an/an/an/an/an/a



Bayer Aktiengesellschaft

US Patent


Assay Description
A fluorescent imaging plate reader (FLEX/FLIPR station; Molecular Devices) was used to monitor intracellular calcium levels using the calcium-chelati...


US Patent US10183937 (2019)

More data for this
Ligand-Target Pair