BDBM320052 3-{[(4aS,7S, 7aR)-4- methylocta- hydro- cyclopenta[b] [1,4]oxazin- 7-yl]oxy}-5- (5-methyl-1,3- thiazol-2-yl)-N- {(1R)-1-[2- (trifluoromethyl) pyrimidin-5- yl]ethyl} benzamide::US10174016, Example 219::US10202369, Example 219::US10472354, Example 219

SMILES: C[C@@H](NC(=O)c1cc(O[C@H]2CC[C@H]3[C@H]2OCCN3C)cc(c1)-c1ncc(C)s1)c1cnc(nc1)C(F)(F)F

InChI Key: InChIKey=FEZSJTOXTJNSGQ-NSEXGNSCSA-N

Data: 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 8 hits for monomerid = 320052   

Target/Host (Institution)	Ligand	Target/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	pH	Temp °C
P2X purinoceptor 3 (Homo sapiens (Human))	BDBM320052 (3-{[(4aS,7S, 7aR)-4- methylocta- hydro- cyclopenta...) Show SMILES C[C@@H](NC(=O)c1cc(O[C@H]2CC[C@H]3[C@H]2OCCN3C)cc(c1)-c1ncc(C)s1)c1cnc(nc1)C(F)(F)F |r| Show InChI InChI=1S/C26H28F3N5O3S/c1-14-11-30-24(38-14)17-8-16(23(35)33-15(2)18-12-31-25(32-13-18)26(27,28)29)9-19(10-17)37-21-5-4-20-22(21)36-7-6-34(20)3/h8-13,15,20-22H,4-7H2,1-3H3,(H,33,35)/t15-,20+,21+,22-/m1/s1	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/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) BindingDB Entry DOI: 10.7270/Q2028TNS
					More data for this Ligand-Target Pair
P2X purinoceptor 2 (Homo sapiens (Human))	BDBM320052 (3-{[(4aS,7S, 7aR)-4- methylocta- hydro- cyclopenta...) Show SMILES C[C@@H](NC(=O)c1cc(O[C@H]2CC[C@H]3[C@H]2OCCN3C)cc(c1)-c1ncc(C)s1)c1cnc(nc1)C(F)(F)F |r| Show InChI InChI=1S/C26H28F3N5O3S/c1-14-11-30-24(38-14)17-8-16(23(35)33-15(2)18-12-31-25(32-13-18)26(27,28)29)9-19(10-17)37-21-5-4-20-22(21)36-7-6-34(20)3/h8-13,15,20-22H,4-7H2,1-3H3,(H,33,35)/t15-,20+,21+,22-/m1/s1	UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	199	n/a	n/a	n/a	n/a	n/a	n/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) BindingDB Entry DOI: 10.7270/Q2028TNS
					More data for this Ligand-Target Pair
P2X purinoceptor 3 (Homo sapiens (Human))	BDBM320052 (3-{[(4aS,7S, 7aR)-4- methylocta- hydro- cyclopenta...) Show SMILES C[C@@H](NC(=O)c1cc(O[C@H]2CC[C@H]3[C@H]2OCCN3C)cc(c1)-c1ncc(C)s1)c1cnc(nc1)C(F)(F)F |r| Show InChI InChI=1S/C26H28F3N5O3S/c1-14-11-30-24(38-14)17-8-16(23(35)33-15(2)18-12-31-25(32-13-18)26(27,28)29)9-19(10-17)37-21-5-4-20-22(21)36-7-6-34(20)3/h8-13,15,20-22H,4-7H2,1-3H3,(H,33,35)/t15-,20+,21+,22-/m1/s1	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/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) BindingDB Entry DOI: 10.7270/Q2GB264F
					More data for this Ligand-Target Pair
P2X2/3 (Homo sapiens (Human))	BDBM320052 (3-{[(4aS,7S, 7aR)-4- methylocta- hydro- cyclopenta...) Show SMILES C[C@@H](NC(=O)c1cc(O[C@H]2CC[C@H]3[C@H]2OCCN3C)cc(c1)-c1ncc(C)s1)c1cnc(nc1)C(F)(F)F |r| Show InChI InChI=1S/C26H28F3N5O3S/c1-14-11-30-24(38-14)17-8-16(23(35)33-15(2)18-12-31-25(32-13-18)26(27,28)29)9-19(10-17)37-21-5-4-20-22(21)36-7-6-34(20)3/h8-13,15,20-22H,4-7H2,1-3H3,(H,33,35)/t15-,20+,21+,22-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	199	n/a	n/a	n/a	n/a	n/a	n/a
Bayer Aktiengesellschaft US Patent					Assay Description A fluorescent imaging plate reader (FILEX/FLIPR station; Molecular Devices) was used to monitor intracellular calcium levels using the calcium-chelat...				US Patent US10472354 (2019) BindingDB Entry DOI: 10.7270/Q2KD2197
					More data for this Ligand-Target Pair
P2X purinoceptor 3 (Homo sapiens (Human))	BDBM320052 (3-{[(4aS,7S, 7aR)-4- methylocta- hydro- cyclopenta...) Show SMILES C[C@@H](NC(=O)c1cc(O[C@H]2CC[C@H]3[C@H]2OCCN3C)cc(c1)-c1ncc(C)s1)c1cnc(nc1)C(F)(F)F |r| Show InChI InChI=1S/C26H28F3N5O3S/c1-14-11-30-24(38-14)17-8-16(23(35)33-15(2)18-12-31-25(32-13-18)26(27,28)29)9-19(10-17)37-21-5-4-20-22(21)36-7-6-34(20)3/h8-13,15,20-22H,4-7H2,1-3H3,(H,33,35)/t15-,20+,21+,22-/m1/s1	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/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 US10202369 (2019) BindingDB Entry DOI: 10.7270/Q2TT4T2P
					More data for this Ligand-Target Pair
P2X2/3 (Homo sapiens (Human))	BDBM320052 (3-{[(4aS,7S, 7aR)-4- methylocta- hydro- cyclopenta...) Show SMILES C[C@@H](NC(=O)c1cc(O[C@H]2CC[C@H]3[C@H]2OCCN3C)cc(c1)-c1ncc(C)s1)c1cnc(nc1)C(F)(F)F |r| Show InChI InChI=1S/C26H28F3N5O3S/c1-14-11-30-24(38-14)17-8-16(23(35)33-15(2)18-12-31-25(32-13-18)26(27,28)29)9-19(10-17)37-21-5-4-20-22(21)36-7-6-34(20)3/h8-13,15,20-22H,4-7H2,1-3H3,(H,33,35)/t15-,20+,21+,22-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	199	n/a	n/a	n/a	n/a	n/a	n/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 US10202369 (2019) BindingDB Entry DOI: 10.7270/Q2TT4T2P
					More data for this Ligand-Target Pair
P2X purinoceptor 3 (Homo sapiens (Human))	BDBM320052 (3-{[(4aS,7S, 7aR)-4- methylocta- hydro- cyclopenta...) Show SMILES C[C@@H](NC(=O)c1cc(O[C@H]2CC[C@H]3[C@H]2OCCN3C)cc(c1)-c1ncc(C)s1)c1cnc(nc1)C(F)(F)F |r| Show InChI InChI=1S/C26H28F3N5O3S/c1-14-11-30-24(38-14)17-8-16(23(35)33-15(2)18-12-31-25(32-13-18)26(27,28)29)9-19(10-17)37-21-5-4-20-22(21)36-7-6-34(20)3/h8-13,15,20-22H,4-7H2,1-3H3,(H,33,35)/t15-,20+,21+,22-/m1/s1	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
Bayer Aktiengesellschaft US Patent					Assay Description A fluorescent imaging plate reader (FILEX/FLIPR station; Molecular Devices) was used to monitor intracellular calcium levels using the calcium-chelat...				US Patent US10472354 (2019) BindingDB Entry DOI: 10.7270/Q2KD2197
					More data for this Ligand-Target Pair
P2X purinoceptor 2 (Homo sapiens (Human))	BDBM320052 (3-{[(4aS,7S, 7aR)-4- methylocta- hydro- cyclopenta...) Show SMILES C[C@@H](NC(=O)c1cc(O[C@H]2CC[C@H]3[C@H]2OCCN3C)cc(c1)-c1ncc(C)s1)c1cnc(nc1)C(F)(F)F |r| Show InChI InChI=1S/C26H28F3N5O3S/c1-14-11-30-24(38-14)17-8-16(23(35)33-15(2)18-12-31-25(32-13-18)26(27,28)29)9-19(10-17)37-21-5-4-20-22(21)36-7-6-34(20)3/h8-13,15,20-22H,4-7H2,1-3H3,(H,33,35)/t15-,20+,21+,22-/m1/s1	UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	199	n/a	n/a	n/a	n/a	n/a	n/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) BindingDB Entry DOI: 10.7270/Q2GB264F
					More data for this Ligand-Target Pair