Compile Data Set for Download or QSAR

Found 96 hits with Last Name = 'brotherton-pleiss' and Initial = 'ce'   

Target/Host (Institution)	Ligand	Target/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	pH	Temp °C
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM205093 (US9556147, 2) Show SMILES CN1CCC[C@H]1c1ccc(Nc2cc-3c(CC(O)Cc4c-3cccc4-n3ncc4cc(cc(F)c4c3=O)C(C)(C)C)n(C)c2=O)nc1 |r| Show InChI InChI=1S/C37H39FN6O3/c1-37(2,3)23-14-22-20-40-44(36(47)34(22)28(38)15-23)31-9-6-8-25-26(31)16-24(45)17-32-27(25)18-29(35(46)43(32)5)41-33-12-11-21(19-39-33)30-10-7-13-42(30)4/h6,8-9,11-12,14-15,18-20,24,30,45H,7,10,13,16-17H2,1-5H3,(H,39,41)/t24?,30-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.820	n/a	n/a	n/a	n/a	7.2	n/a
HOFFMANN-LA INC. US Patent					Assay Description The assay is a capture of radioactive 33P phosphorylated product through filtration. The interactions of BTK, biotinylated SH2 peptide substrate (Src...				US Patent US9556147 (2017) BindingDB Entry DOI: 10.7270/Q2HX1FP9
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM205094 (US9556147, 3) Show SMILES Cn1c2C[C@@H](O)Cc3c(cccc3-n3ncc4cc(cc(F)c4c3=O)C(C)(C)C)-c2cc(Nc2ccc(cn2)C(=O)N2CCOCC2)c1=O |r| Show InChI InChI=1S/C37H37FN6O5/c1-37(2,3)23-14-22-20-40-44(36(48)33(22)28(38)15-23)30-7-5-6-25-26(30)16-24(45)17-31-27(25)18-29(35(47)42(31)4)41-32-9-8-21(19-39-32)34(46)43-10-12-49-13-11-43/h5-9,14-15,18-20,24,45H,10-13,16-17H2,1-4H3,(H,39,41)/t24-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB US Patent	n/a	n/a	0.910	n/a	n/a	n/a	n/a	7.2	n/a
HOFFMANN-LA INC. US Patent					Assay Description The assay is a capture of radioactive 33P phosphorylated product through filtration. The interactions of BTK, biotinylated SH2 peptide substrate (Src...				US Patent US9556147 (2017) BindingDB Entry DOI: 10.7270/Q2HX1FP9
					More data for this Ligand-Target Pair				3D Structure (crystal)
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM205082 (US9556147, 1) Show SMILES Cn1c2CC(O)Cc3c(cccc3-n3ncc4cc(cc(F)c4c3=O)C(C)(C)C)-c2cc(Nc2ccc(cn2)C(=O)N2CCOCC2)c1=O Show InChI InChI=1S/C37H37FN6O5/c1-37(2,3)23-14-22-20-40-44(36(48)33(22)28(38)15-23)30-7-5-6-25-26(30)16-24(45)17-31-27(25)18-29(35(47)42(31)4)41-32-9-8-21(19-39-32)34(46)43-10-12-49-13-11-43/h5-9,14-15,18-20,24,45H,10-13,16-17H2,1-4H3,(H,39,41)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB US Patent	n/a	n/a	0.920	n/a	n/a	n/a	n/a	7.2	n/a
HOFFMANN-LA INC. US Patent					Assay Description The assay is a capture of radioactive 33P phosphorylated product through filtration. The interactions of BTK, biotinylated SH2 peptide substrate (Src...				US Patent US9556147 (2017) BindingDB Entry DOI: 10.7270/Q2HX1FP9
					More data for this Ligand-Target Pair				3D Structure (crystal)
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM205095 (US9556147, 4) Show SMILES Cn1c2C[C@H](O)Cc3c(cccc3-n3ncc4cc(cc(F)c4c3=O)C(C)(C)C)-c2cc(Nc2ccc(cn2)C(=O)N2CCOCC2)c1=O |r| Show InChI InChI=1S/C37H37FN6O5/c1-37(2,3)23-14-22-20-40-44(36(48)33(22)28(38)15-23)30-7-5-6-25-26(30)16-24(45)17-31-27(25)18-29(35(47)42(31)4)41-32-9-8-21(19-39-32)34(46)43-10-12-49-13-11-43/h5-9,14-15,18-20,24,45H,10-13,16-17H2,1-4H3,(H,39,41)/t24-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.30	n/a	n/a	n/a	n/a	7.2	n/a
HOFFMANN-LA INC. US Patent					Assay Description The assay is a capture of radioactive 33P phosphorylated product through filtration. The interactions of BTK, biotinylated SH2 peptide substrate (Src...				US Patent US9556147 (2017) BindingDB Entry DOI: 10.7270/Q2HX1FP9
					More data for this Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1 (Homo sapiens (Human))	BDBM291171 (US9580411, Example 86) Show SMILES Fc1ccc(cc1)N(CC(=O)NCc1cc(ncn1)-c1ccc(nc1)C(F)(F)F)S(=O)(=O)c1ccc(F)cc1 Show InChI InChI=1S/C25H18F5N5O3S/c26-17-2-6-20(7-3-17)35(39(37,38)21-8-4-18(27)5-9-21)14-24(36)32-13-19-11-22(34-15-33-19)16-1-10-23(31-12-16)25(28,29)30/h1-12,15H,13-14H2,(H,32,36)	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	9	n/a	n/a	n/a	n/a	n/a	25
Hoffmann-La Roche Inc. US Patent					Assay Description IC50s (effective concentration) of compounds on the human TRPA1 channel were determined using a Hamamatsu FDSS fluorescence plate reader. CHO cells e...				US Patent US9580411 (2017) BindingDB Entry DOI: 10.7270/Q25T3NJM
					More data for this Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1 (Homo sapiens (Human))	BDBM291170 (2-[N-(Propan-2-yl)(4-fluorobenzene)sulfonamido]-N-...) Show SMILES CC(C)N(CC(=O)NCc1cc(ncn1)C1=CCC(CC1)C(F)(F)F)S(=O)(=O)c1ccc(F)cc1 |t:16| Show InChI InChI=1S/C23H26F4N4O3S/c1-15(2)31(35(33,34)20-9-7-18(24)8-10-20)13-22(32)28-12-19-11-21(30-14-29-19)16-3-5-17(6-4-16)23(25,26)27/h3,7-11,14-15,17H,4-6,12-13H2,1-2H3,(H,28,32)	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	13	n/a	n/a	n/a	n/a	n/a	25
Hoffmann-La Roche Inc. US Patent					Assay Description IC50s (effective concentration) of compounds on the human TRPA1 channel were determined using a Hamamatsu FDSS fluorescence plate reader. CHO cells e...				US Patent US9580411 (2017) BindingDB Entry DOI: 10.7270/Q25T3NJM
					More data for this Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1 (Homo sapiens (Human))	BDBM291169 (1-(4-Fluoro-N-isopropylphenylsulfonamido)-N-((6-(6...) Show SMILES CC(C)N(C1(CC1)C(=O)NCc1cc(ncn1)-c1ccc(nc1)C(F)(F)F)S(=O)(=O)c1ccc(F)cc1 Show InChI InChI=1S/C24H23F4N5O3S/c1-15(2)33(37(35,36)19-6-4-17(25)5-7-19)23(9-10-23)22(34)30-13-18-11-20(32-14-31-18)16-3-8-21(29-12-16)24(26,27)28/h3-8,11-12,14-15H,9-10,13H2,1-2H3,(H,30,34)	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	29	n/a	n/a	n/a	n/a	n/a	25
Hoffmann-La Roche Inc. US Patent					Assay Description IC50s (effective concentration) of compounds on the human TRPA1 channel were determined using a Hamamatsu FDSS fluorescence plate reader. CHO cells e...				US Patent US9580411 (2017) BindingDB Entry DOI: 10.7270/Q25T3NJM
					More data for this Ligand-Target Pair
P2X purinoceptor 3 (RAT)	BDBM50415550 (CHEMBL599760 | Ro-85) Show SMILES C[C@H](CN1CCN(CC1)C(C)=O)NC(=O)c1cc2c(nn(C)c2s1)-c1ccccc1 |r| Show InChI InChI=1S/C22H27N5O2S/c1-15(14-26-9-11-27(12-10-26)16(2)28)23-21(29)19-13-18-20(17-7-5-4-6-8-17)24-25(3)22(18)30-19/h4-8,13,15H,9-12,14H2,1-3H3,(H,23,29)/t15-/m1/s1	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	31.6	n/a	n/a	n/a	n/a	n/a	n/a
Roche Palo Alto Curated by ChEMBL					Assay Description Antagonist activity at rat P2X3 receptor expressed in CHO cells				Bioorg Med Chem Lett 20: 1031-6 (2010) Article DOI: 10.1016/j.bmcl.2009.12.044 BindingDB Entry DOI: 10.7270/Q22V2HCR
					More data for this Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1 (Homo sapiens (Human))	BDBM291163 (US9580411, Example 79-(R) | US9580411, Example 79-...) Show SMILES CC(C)N(CC(=O)NCc1cccc(c1)-c1cnc(nc1)N1CCC[C@@H]1C)S(=O)(=O)c1ccc(F)cc1 |r| Show InChI InChI=1S/C27H32FN5O3S/c1-19(2)33(37(35,36)25-11-9-24(28)10-12-25)18-26(34)29-15-21-7-4-8-22(14-21)23-16-30-27(31-17-23)32-13-5-6-20(32)3/h4,7-12,14,16-17,19-20H,5-6,13,15,18H2,1-3H3,(H,29,34)/t20-/m0/s1	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	38	n/a	n/a	n/a	n/a	n/a	25
Hoffmann-La Roche Inc. US Patent					Assay Description IC50s (effective concentration) of compounds on the human TRPA1 channel were determined using a Hamamatsu FDSS fluorescence plate reader. CHO cells e...				US Patent US9580411 (2017) BindingDB Entry DOI: 10.7270/Q25T3NJM
					More data for this Ligand-Target Pair
P2X purinoceptor 3 (RAT)	BDBM50415553 (CHEMBL605130) Show SMILES CC(CN1CCN(CC1)C(C)=O)NC(=O)c1cc2c(nn(C)c2s1)-c1ccccc1F Show InChI InChI=1S/C22H26FN5O2S/c1-14(13-27-8-10-28(11-9-27)15(2)29)24-21(30)19-12-17-20(25-26(3)22(17)31-19)16-6-4-5-7-18(16)23/h4-7,12,14H,8-11,13H2,1-3H3,(H,24,30)	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	39.8	n/a	n/a	n/a	n/a	n/a	n/a
Roche Palo Alto Curated by ChEMBL					Assay Description Antagonist activity at rat P2X3 receptor expressed in CHO cells				Bioorg Med Chem Lett 20: 1031-6 (2010) Article DOI: 10.1016/j.bmcl.2009.12.044 BindingDB Entry DOI: 10.7270/Q22V2HCR
					More data for this Ligand-Target Pair
P2X purinoceptor 3 (RAT)	BDBM50415601 (CHEMBL598103) Show SMILES CC(CN1CCN(CC1)C(C)=O)NC(=O)c1cc2c(nn(C)c2s1)-c1ccc(C)cc1 Show InChI InChI=1S/C23H29N5O2S/c1-15-5-7-18(8-6-15)21-19-13-20(31-23(19)26(4)25-21)22(30)24-16(2)14-27-9-11-28(12-10-27)17(3)29/h5-8,13,16H,9-12,14H2,1-4H3,(H,24,30)	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	39.8	n/a	n/a	n/a	n/a	n/a	n/a
Roche Palo Alto Curated by ChEMBL					Assay Description Antagonist activity at rat P2X3 receptor expressed in CHO cells				Bioorg Med Chem Lett 20: 1031-6 (2010) Article DOI: 10.1016/j.bmcl.2009.12.044 BindingDB Entry DOI: 10.7270/Q22V2HCR
					More data for this Ligand-Target Pair
P2X purinoceptor 3 (RAT)	BDBM50415574 (CHEMBL597486) Show SMILES CCCc1nc(oc1C(=O)N[C@H](C)CN1CCN(CC1)c1ncccn1)-c1ccc(F)cc1 |r| Show InChI InChI=1S/C24H29FN6O2/c1-3-5-20-21(33-23(29-20)18-6-8-19(25)9-7-18)22(32)28-17(2)16-30-12-14-31(15-13-30)24-26-10-4-11-27-24/h4,6-11,17H,3,5,12-16H2,1-2H3,(H,28,32)/t17-/m1/s1	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	50.1	n/a	n/a	n/a	n/a	n/a	n/a
Roche Palo Alto Curated by ChEMBL					Assay Description Antagonist activity at rat P2X3 receptor expressed in CHO cells				Bioorg Med Chem Lett 20: 1031-6 (2010) Article DOI: 10.1016/j.bmcl.2009.12.044 BindingDB Entry DOI: 10.7270/Q22V2HCR
					More data for this Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1 (Homo sapiens (Human))	BDBM291163 (US9580411, Example 79-(R) | US9580411, Example 79-...) Show SMILES CC(C)N(CC(=O)NCc1cccc(c1)-c1cnc(nc1)N1CCC[C@@H]1C)S(=O)(=O)c1ccc(F)cc1 |r| Show InChI InChI=1S/C27H32FN5O3S/c1-19(2)33(37(35,36)25-11-9-24(28)10-12-25)18-26(34)29-15-21-7-4-8-22(14-21)23-16-30-27(31-17-23)32-13-5-6-20(32)3/h4,7-12,14,16-17,19-20H,5-6,13,15,18H2,1-3H3,(H,29,34)/t20-/m0/s1	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	55	n/a	n/a	n/a	n/a	n/a	25
Hoffmann-La Roche Inc. US Patent					Assay Description IC50s (effective concentration) of compounds on the human TRPA1 channel were determined using a Hamamatsu FDSS fluorescence plate reader. CHO cells e...				US Patent US9580411 (2017) BindingDB Entry DOI: 10.7270/Q25T3NJM
					More data for this Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1 (Homo sapiens (Human))	BDBM291168 (2,2-Dideuterio-2-(4-fluoro-N-isopropylphenylsulfon...) Show SMILES CC(C)N(CC(=O)NCc1cc(ncn1)-c1ccc(nc1)C(F)(F)F)S(=O)(=O)c1ccc(F)cc1 Show InChI InChI=1S/C22H21F4N5O3S/c1-14(2)31(35(33,34)18-6-4-16(23)5-7-18)12-21(32)28-11-17-9-19(30-13-29-17)15-3-8-20(27-10-15)22(24,25)26/h3-10,13-14H,11-12H2,1-2H3,(H,28,32)	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	58	n/a	n/a	n/a	n/a	n/a	25
Hoffmann-La Roche Inc. US Patent					Assay Description IC50s (effective concentration) of compounds on the human TRPA1 channel were determined using a Hamamatsu FDSS fluorescence plate reader. CHO cells e...				US Patent US9580411 (2017) BindingDB Entry DOI: 10.7270/Q25T3NJM
					More data for this Ligand-Target Pair
P2X purinoceptor 3 (RAT)	BDBM50415599 (CHEMBL604740) Show SMILES CC(CN1CCN(CC1)c1ncccn1)NC(=O)c1cc2c(nn(C)c2s1)-c1ccccc1F Show InChI InChI=1S/C24H26FN7OS/c1-16(15-31-10-12-32(13-11-31)24-26-8-5-9-27-24)28-22(33)20-14-18-21(29-30(2)23(18)34-20)17-6-3-4-7-19(17)25/h3-9,14,16H,10-13,15H2,1-2H3,(H,28,33)	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	63.1	n/a	n/a	n/a	n/a	n/a	n/a
Roche Palo Alto Curated by ChEMBL					Assay Description Antagonist activity at rat P2X3 receptor expressed in CHO cells				Bioorg Med Chem Lett 20: 1031-6 (2010) Article DOI: 10.1016/j.bmcl.2009.12.044 BindingDB Entry DOI: 10.7270/Q22V2HCR
					More data for this Ligand-Target Pair
P2X purinoceptor 3 (RAT)	BDBM50415550 (CHEMBL599760 | Ro-85) Show SMILES C[C@H](CN1CCN(CC1)C(C)=O)NC(=O)c1cc2c(nn(C)c2s1)-c1ccccc1 |r| Show InChI InChI=1S/C22H27N5O2S/c1-15(14-26-9-11-27(12-10-26)16(2)28)23-21(29)19-13-18-20(17-7-5-4-6-8-17)24-25(3)22(18)30-19/h4-8,13,15H,9-12,14H2,1-3H3,(H,23,29)/t15-/m1/s1	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	100	n/a	n/a	n/a	n/a	n/a	n/a
Roche Palo Alto Curated by ChEMBL					Assay Description Antagonist activity at rat P2X3 receptor expressed in CHO cells				Bioorg Med Chem Lett 20: 1031-6 (2010) Article DOI: 10.1016/j.bmcl.2009.12.044 BindingDB Entry DOI: 10.7270/Q22V2HCR
					More data for this Ligand-Target Pair
P2X purinoceptor 3 (RAT)	BDBM50415564 (CHEMBL598728) Show SMILES CCCc1nc(oc1C(=O)NC(C)CN1CCN(CC1)C(C)=S)-c1ccc(F)cc1 Show InChI InChI=1S/C22H29FN4O2S/c1-4-5-19-20(29-22(25-19)17-6-8-18(23)9-7-17)21(28)24-15(2)14-26-10-12-27(13-11-26)16(3)30/h6-9,15H,4-5,10-14H2,1-3H3,(H,24,28)	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	100	n/a	n/a	n/a	n/a	n/a	n/a
Roche Palo Alto Curated by ChEMBL					Assay Description Antagonist activity at rat P2X3 receptor expressed in CHO cells				Bioorg Med Chem Lett 20: 1031-6 (2010) Article DOI: 10.1016/j.bmcl.2009.12.044 BindingDB Entry DOI: 10.7270/Q22V2HCR
					More data for this Ligand-Target Pair
P2X purinoceptor 3 (RAT)	BDBM50415575 (CHEMBL597485) Show SMILES CC(CN1CCN(CC1)c1ncccn1)NC(=O)c1cccc(c1)-c1ccc(F)cc1 Show InChI InChI=1S/C24H26FN5O/c1-18(17-29-12-14-30(15-13-29)24-26-10-3-11-27-24)28-23(31)21-5-2-4-20(16-21)19-6-8-22(25)9-7-19/h2-11,16,18H,12-15,17H2,1H3,(H,28,31)	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	126	n/a	n/a	n/a	n/a	n/a	n/a
Roche Palo Alto Curated by ChEMBL					Assay Description Antagonist activity at rat P2X3 receptor expressed in CHO cells				Bioorg Med Chem Lett 20: 1031-6 (2010) Article DOI: 10.1016/j.bmcl.2009.12.044 BindingDB Entry DOI: 10.7270/Q22V2HCR
					More data for this Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1 (Homo sapiens (Human))	BDBM234880 (US9359337, 11) Show SMILES CC(C)N(CC(=O)NC[C@H]1CN(CCO1)c1ccc(cc1)C(F)(F)F)S(=O)(=O)c1ccc(F)cc1 |r| Show InChI InChI=1S/C23H27F4N3O4S/c1-16(2)30(35(32,33)21-9-5-18(24)6-10-21)15-22(31)28-13-20-14-29(11-12-34-20)19-7-3-17(4-8-19)23(25,26)27/h3-10,16,20H,11-15H2,1-2H3,(H,28,31)/t20-/m0/s1	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	151	n/a	n/a	n/a	n/a	n/a	25
Hoffmann-La Roche Inc. US Patent					Assay Description Compound plates were resuspended with 100 ul of HBSS/20 mM HEPES/0.005% BSA buffer (Compound Buffer): column 1A-H: buffer/DMSO (bk); column 2A-H: AP-...				US Patent US9359337 (2016) BindingDB Entry DOI: 10.7270/Q2Q81BZZ
					More data for this Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1 (Homo sapiens (Human))	BDBM234877 (US9359337, 8) Show SMILES CC(C)N(CC(=O)NCC1CN(CCO1)c1ccc(cc1)C(F)(F)F)S(=O)(=O)c1ccc(F)cc1 Show InChI InChI=1S/C23H27F4N3O4S/c1-16(2)30(35(32,33)21-9-5-18(24)6-10-21)15-22(31)28-13-20-14-29(11-12-34-20)19-7-3-17(4-8-19)23(25,26)27/h3-10,16,20H,11-15H2,1-2H3,(H,28,31)	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	193	n/a	n/a	n/a	n/a	n/a	25
Hoffmann-La Roche Inc. US Patent					Assay Description Compound plates were resuspended with 100 ul of HBSS/20 mM HEPES/0.005% BSA buffer (Compound Buffer): column 1A-H: buffer/DMSO (bk); column 2A-H: AP-...				US Patent US9359337 (2016) BindingDB Entry DOI: 10.7270/Q2Q81BZZ
					More data for this Ligand-Target Pair
P2X purinoceptor 3 (RAT)	BDBM50415583 (CHEMBL597110) Show SMILES CC(CN1CCN(CC1)c1ncccn1)NC(=O)c1cc2c(nn(C)c2s1)-c1ccccc1 Show InChI InChI=1S/C24H27N7OS/c1-17(16-30-11-13-31(14-12-30)24-25-9-6-10-26-24)27-22(32)20-15-19-21(18-7-4-3-5-8-18)28-29(2)23(19)33-20/h3-10,15,17H,11-14,16H2,1-2H3,(H,27,32)	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	200	n/a	n/a	n/a	n/a	n/a	n/a
Roche Palo Alto Curated by ChEMBL					Assay Description Antagonist activity at rat P2X3 receptor expressed in CHO cells				Bioorg Med Chem Lett 20: 1031-6 (2010) Article DOI: 10.1016/j.bmcl.2009.12.044 BindingDB Entry DOI: 10.7270/Q22V2HCR
					More data for this Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1 (Homo sapiens (Human))	BDBM234878 (US9359337, 9) Show SMILES CCN(CC(=O)NCC1CN(CCO1)c1ccc(cc1)C(F)(F)F)S(=O)(=O)c1ccc(F)cc1 Show InChI InChI=1S/C22H25F4N3O4S/c1-2-29(34(31,32)20-9-5-17(23)6-10-20)15-21(30)27-13-19-14-28(11-12-33-19)18-7-3-16(4-8-18)22(24,25)26/h3-10,19H,2,11-15H2,1H3,(H,27,30)	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	226	n/a	n/a	n/a	n/a	n/a	25
Hoffmann-La Roche Inc. US Patent					Assay Description Compound plates were resuspended with 100 ul of HBSS/20 mM HEPES/0.005% BSA buffer (Compound Buffer): column 1A-H: buffer/DMSO (bk); column 2A-H: AP-...				US Patent US9359337 (2016) BindingDB Entry DOI: 10.7270/Q2Q81BZZ
					More data for this Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1 (Homo sapiens (Human))	BDBM234871 (US9359337, 2) Show SMILES CC(C)N(CC(=O)NCC1CCCN(C1)c1ccc(cc1)C(F)(F)F)S(=O)(=O)c1ccc(F)cc1 Show InChI InChI=1S/C24H29F4N3O3S/c1-17(2)31(35(33,34)22-11-7-20(25)8-12-22)16-23(32)29-14-18-4-3-13-30(15-18)21-9-5-19(6-10-21)24(26,27)28/h5-12,17-18H,3-4,13-16H2,1-2H3,(H,29,32)	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	233	n/a	n/a	n/a	n/a	n/a	25
Hoffmann-La Roche Inc. US Patent					Assay Description Compound plates were resuspended with 100 ul of HBSS/20 mM HEPES/0.005% BSA buffer (Compound Buffer): column 1A-H: buffer/DMSO (bk); column 2A-H: AP-...				US Patent US9359337 (2016) BindingDB Entry DOI: 10.7270/Q2Q81BZZ
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM205097 (US9556147, 6) Show SMILES Cn1c2C[C@@H](O)Cc3c(cccc3-n3ncc4cccc(F)c4c3=O)-c2cc(Nc2ccc(cn2)C(=O)N2CCOCC2)c1=O |r| Show InChI InChI=1S/C33H29FN6O5/c1-38-28-15-21(41)14-23-22(5-3-7-27(23)40-33(44)30-19(18-36-40)4-2-6-25(30)34)24(28)16-26(32(38)43)37-29-9-8-20(17-35-29)31(42)39-10-12-45-13-11-39/h2-9,16-18,21,41H,10-15H2,1H3,(H,35,37)/t21-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	235	n/a	n/a	n/a	n/a	7.2	n/a
HOFFMANN-LA INC. US Patent					Assay Description The assay is a capture of radioactive 33P phosphorylated product through filtration. The interactions of BTK, biotinylated SH2 peptide substrate (Src...				US Patent US9556147 (2017) BindingDB Entry DOI: 10.7270/Q2HX1FP9
					More data for this Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1 (Homo sapiens (Human))	BDBM291165 (2-(4-Fluoro-N-isopropylphenylsulfonamido)-N-((6-(4...) Show SMILES CC(C)N(CC(=O)NCc1cc(ncn1)N1CCC(CC1)C(F)(F)F)S(=O)(=O)c1ccc(F)cc1 Show InChI InChI=1S/C22H27F4N5O3S/c1-15(2)31(35(33,34)19-5-3-17(23)4-6-19)13-21(32)27-12-18-11-20(29-14-28-18)30-9-7-16(8-10-30)22(24,25)26/h3-6,11,14-16H,7-10,12-13H2,1-2H3,(H,27,32)	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	251	n/a	n/a	n/a	n/a	n/a	25
Hoffmann-La Roche Inc. US Patent					Assay Description IC50s (effective concentration) of compounds on the human TRPA1 channel were determined using a Hamamatsu FDSS fluorescence plate reader. CHO cells e...				US Patent US9580411 (2017) BindingDB Entry DOI: 10.7270/Q25T3NJM
					More data for this Ligand-Target Pair
P2X purinoceptor 3 (RAT)	BDBM50415563 (CHEMBL605325) Show SMILES CCCc1nc(oc1C(=O)NC(C)CN1CCN(CC1)c1ncccn1)-c1ccccc1 Show InChI InChI=1S/C24H30N6O2/c1-3-8-20-21(32-23(28-20)19-9-5-4-6-10-19)22(31)27-18(2)17-29-13-15-30(16-14-29)24-25-11-7-12-26-24/h4-7,9-12,18H,3,8,13-17H2,1-2H3,(H,27,31)	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	251	n/a	n/a	n/a	n/a	n/a	n/a
Roche Palo Alto Curated by ChEMBL					Assay Description Antagonist activity at rat P2X3 receptor expressed in CHO cells				Bioorg Med Chem Lett 20: 1031-6 (2010) Article DOI: 10.1016/j.bmcl.2009.12.044 BindingDB Entry DOI: 10.7270/Q22V2HCR
					More data for this Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1 (Homo sapiens (Human))	BDBM234874 (US9359337, 5) Show SMILES CC(C)N(CC(=O)NC[C@@H]1CCCN(C1)c1ccc(cc1)C(F)(F)F)S(=O)(=O)c1ccc(F)cc1 |r| Show InChI InChI=1S/C24H29F4N3O3S/c1-17(2)31(35(33,34)22-11-7-20(25)8-12-22)16-23(32)29-14-18-4-3-13-30(15-18)21-9-5-19(6-10-21)24(26,27)28/h5-12,17-18H,3-4,13-16H2,1-2H3,(H,29,32)/t18-/m0/s1	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	307	n/a	n/a	n/a	n/a	n/a	25
Hoffmann-La Roche Inc. US Patent					Assay Description Compound plates were resuspended with 100 ul of HBSS/20 mM HEPES/0.005% BSA buffer (Compound Buffer): column 1A-H: buffer/DMSO (bk); column 2A-H: AP-...				US Patent US9359337 (2016) BindingDB Entry DOI: 10.7270/Q2Q81BZZ
					More data for this Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1 (Homo sapiens (Human))	BDBM234881 (US9359337, 12) Show SMILES CC(C)N(CC(=O)NCC1CN(CCO1)c1ccc(cn1)C(F)(F)F)S(=O)(=O)c1ccc(F)cc1 Show InChI InChI=1S/C22H26F4N4O4S/c1-15(2)30(35(32,33)19-6-4-17(23)5-7-19)14-21(31)28-12-18-13-29(9-10-34-18)20-8-3-16(11-27-20)22(24,25)26/h3-8,11,15,18H,9-10,12-14H2,1-2H3,(H,28,31)	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	385	n/a	n/a	n/a	n/a	n/a	25
Hoffmann-La Roche Inc. US Patent					Assay Description Compound plates were resuspended with 100 ul of HBSS/20 mM HEPES/0.005% BSA buffer (Compound Buffer): column 1A-H: buffer/DMSO (bk); column 2A-H: AP-...				US Patent US9359337 (2016) BindingDB Entry DOI: 10.7270/Q2Q81BZZ
					More data for this Ligand-Target Pair
P2X purinoceptor 3 (RAT)	BDBM50415578 (CHEMBL603453) Show SMILES CC(CN1CCN(CC1)c1ncccn1)NC(=O)c1cc(cc(c1)-c1ccc(F)cc1)-c1ccc(F)cc1 Show InChI InChI=1S/C30H29F2N5O/c1-21(20-36-13-15-37(16-14-36)30-33-11-2-12-34-30)35-29(38)26-18-24(22-3-7-27(31)8-4-22)17-25(19-26)23-5-9-28(32)10-6-23/h2-12,17-19,21H,13-16,20H2,1H3,(H,35,38)	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	398	n/a	n/a	n/a	n/a	n/a	n/a
Roche Palo Alto Curated by ChEMBL					Assay Description Antagonist activity at rat P2X3 receptor expressed in CHO cells				Bioorg Med Chem Lett 20: 1031-6 (2010) Article DOI: 10.1016/j.bmcl.2009.12.044 BindingDB Entry DOI: 10.7270/Q22V2HCR
					More data for this Ligand-Target Pair
P2X purinoceptor 3 (RAT)	BDBM50415566 (CHEMBL604571) Show SMILES CCCc1nc(oc1C(=O)N[C@H](C)CN1CCN(CC1)C(C)=O)-c1ccc(F)cc1 |r| Show InChI InChI=1S/C22H29FN4O3/c1-4-5-19-20(30-22(25-19)17-6-8-18(23)9-7-17)21(29)24-15(2)14-26-10-12-27(13-11-26)16(3)28/h6-9,15H,4-5,10-14H2,1-3H3,(H,24,29)/t15-/m1/s1	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	398	n/a	n/a	n/a	n/a	n/a	n/a
Roche Palo Alto Curated by ChEMBL					Assay Description Antagonist activity at rat P2X3 receptor expressed in CHO cells				Bioorg Med Chem Lett 20: 1031-6 (2010) Article DOI: 10.1016/j.bmcl.2009.12.044 BindingDB Entry DOI: 10.7270/Q22V2HCR
					More data for this Ligand-Target Pair
P2X purinoceptor 3 (Homo sapiens (Human))	BDBM50415550 (CHEMBL599760 | Ro-85) Show SMILES C[C@H](CN1CCN(CC1)C(C)=O)NC(=O)c1cc2c(nn(C)c2s1)-c1ccccc1 |r| Show InChI InChI=1S/C22H27N5O2S/c1-15(14-26-9-11-27(12-10-26)16(2)28)23-21(29)19-13-18-20(17-7-5-4-6-8-17)24-25(3)22(18)30-19/h4-8,13,15H,9-12,14H2,1-3H3,(H,23,29)/t15-/m1/s1	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	398	n/a	n/a	n/a	n/a	n/a	n/a
Roche Palo Alto Curated by ChEMBL					Assay Description Antagonist activity at human P2X3 receptor				Bioorg Med Chem Lett 20: 1031-6 (2010) Article DOI: 10.1016/j.bmcl.2009.12.044 BindingDB Entry DOI: 10.7270/Q22V2HCR
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM205096 (US9556147, 5) Show SMILES Cn1c2CC(O)Cc3c(cccc3-n3ncc4cccc(F)c4c3=O)-c2cc(Nc2ccc(cn2)C(=O)N2CCOCC2)c1=O Show InChI InChI=1S/C33H29FN6O5/c1-38-28-15-21(41)14-23-22(5-3-7-27(23)40-33(44)30-19(18-36-40)4-2-6-25(30)34)24(28)16-26(32(38)43)37-29-9-8-20(17-35-29)31(42)39-10-12-45-13-11-39/h2-9,16-18,21,41H,10-15H2,1H3,(H,35,37)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	414	n/a	n/a	n/a	n/a	7.2	n/a
HOFFMANN-LA INC. US Patent					Assay Description The assay is a capture of radioactive 33P phosphorylated product through filtration. The interactions of BTK, biotinylated SH2 peptide substrate (Src...				US Patent US9556147 (2017) BindingDB Entry DOI: 10.7270/Q2HX1FP9
					More data for this Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1 (Homo sapiens (Human))	BDBM234873 (US9359337, 4) Show SMILES CC(C)N(CC(=O)NCC1CCN(C1)c1ccc(cc1)C(F)(F)F)S(=O)(=O)c1ccc(F)cc1 Show InChI InChI=1S/C23H27F4N3O3S/c1-16(2)30(34(32,33)21-9-5-19(24)6-10-21)15-22(31)28-13-17-11-12-29(14-17)20-7-3-18(4-8-20)23(25,26)27/h3-10,16-17H,11-15H2,1-2H3,(H,28,31)	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	425	n/a	n/a	n/a	n/a	n/a	25
Hoffmann-La Roche Inc. US Patent					Assay Description Compound plates were resuspended with 100 ul of HBSS/20 mM HEPES/0.005% BSA buffer (Compound Buffer): column 1A-H: buffer/DMSO (bk); column 2A-H: AP-...				US Patent US9359337 (2016) BindingDB Entry DOI: 10.7270/Q2Q81BZZ
					More data for this Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1 (Homo sapiens (Human))	BDBM234870 (US9359337, 1) Show SMILES CCN(CC(=O)NCC1CCCN(C1)c1ccc(cc1)C(F)(F)F)S(=O)(=O)c1ccc(F)cc1 Show InChI InChI=1S/C23H27F4N3O3S/c1-2-30(34(32,33)21-11-7-19(24)8-12-21)16-22(31)28-14-17-4-3-13-29(15-17)20-9-5-18(6-10-20)23(25,26)27/h5-12,17H,2-4,13-16H2,1H3,(H,28,31)	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	494	n/a	n/a	n/a	n/a	n/a	25
Hoffmann-La Roche Inc. US Patent					Assay Description Compound plates were resuspended with 100 ul of HBSS/20 mM HEPES/0.005% BSA buffer (Compound Buffer): column 1A-H: buffer/DMSO (bk); column 2A-H: AP-...				US Patent US9359337 (2016) BindingDB Entry DOI: 10.7270/Q2Q81BZZ
					More data for this Ligand-Target Pair
P2X purinoceptor 3 (RAT)	BDBM50415571 (CHEMBL598498) Show SMILES CCCc1nc(oc1C(=O)N[C@H](C)CN1CCN(CC1)c1cnccn1)-c1ccc(F)cc1 |r| Show InChI InChI=1S/C24H29FN6O2/c1-3-4-20-22(33-24(29-20)18-5-7-19(25)8-6-18)23(32)28-17(2)16-30-11-13-31(14-12-30)21-15-26-9-10-27-21/h5-10,15,17H,3-4,11-14,16H2,1-2H3,(H,28,32)/t17-/m1/s1	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	501	n/a	n/a	n/a	n/a	n/a	n/a
Roche Palo Alto Curated by ChEMBL					Assay Description Antagonist activity at rat P2X3 receptor expressed in CHO cells				Bioorg Med Chem Lett 20: 1031-6 (2010) Article DOI: 10.1016/j.bmcl.2009.12.044 BindingDB Entry DOI: 10.7270/Q22V2HCR
					More data for this Ligand-Target Pair
P2X purinoceptor 3 (RAT)	BDBM50415576 (CHEMBL597285) Show SMILES CC(CN1CCN(CC1)c1ncccn1)NC(=O)c1cc(Br)cc(c1)-c1ccc(F)cc1 Show InChI InChI=1S/C24H25BrFN5O/c1-17(16-30-9-11-31(12-10-30)24-27-7-2-8-28-24)29-23(32)20-13-19(14-21(25)15-20)18-3-5-22(26)6-4-18/h2-8,13-15,17H,9-12,16H2,1H3,(H,29,32)	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	501	n/a	n/a	n/a	n/a	n/a	n/a
Roche Palo Alto Curated by ChEMBL					Assay Description Antagonist activity at rat P2X3 receptor expressed in CHO cells				Bioorg Med Chem Lett 20: 1031-6 (2010) Article DOI: 10.1016/j.bmcl.2009.12.044 BindingDB Entry DOI: 10.7270/Q22V2HCR
					More data for this Ligand-Target Pair
P2X purinoceptor 3 (RAT)	BDBM50415577 (CHEMBL597480) Show SMILES CCCc1cc(cc(c1)-c1ccc(F)cc1)C(=O)NC(C)CN1CCN(CC1)c1ncccn1 Show InChI InChI=1S/C27H32FN5O/c1-3-5-21-16-23(22-6-8-25(28)9-7-22)18-24(17-21)26(34)31-20(2)19-32-12-14-33(15-13-32)27-29-10-4-11-30-27/h4,6-11,16-18,20H,3,5,12-15,19H2,1-2H3,(H,31,34)	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	501	n/a	n/a	n/a	n/a	n/a	n/a
Roche Palo Alto Curated by ChEMBL					Assay Description Antagonist activity at rat P2X3 receptor expressed in CHO cells				Bioorg Med Chem Lett 20: 1031-6 (2010) Article DOI: 10.1016/j.bmcl.2009.12.044 BindingDB Entry DOI: 10.7270/Q22V2HCR
					More data for this Ligand-Target Pair
P2X purinoceptor 3 (RAT)	BDBM50415593 (CHEMBL599348) Show SMILES CCn1nc(-c2ccccc2)c2cc(sc12)C(=O)NC(C)CN1CCN(CC1)c1ncccn1 Show InChI InChI=1S/C25H29N7OS/c1-3-32-24-20(22(29-32)19-8-5-4-6-9-19)16-21(34-24)23(33)28-18(2)17-30-12-14-31(15-13-30)25-26-10-7-11-27-25/h4-11,16,18H,3,12-15,17H2,1-2H3,(H,28,33)	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	501	n/a	n/a	n/a	n/a	n/a	n/a
Roche Palo Alto Curated by ChEMBL					Assay Description Antagonist activity at rat P2X3 receptor expressed in CHO cells				Bioorg Med Chem Lett 20: 1031-6 (2010) Article DOI: 10.1016/j.bmcl.2009.12.044 BindingDB Entry DOI: 10.7270/Q22V2HCR
					More data for this Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1 (Homo sapiens (Human))	BDBM234875 (US9359337, 6) Show SMILES CC(C)N(CC(=O)NC[C@H]1CCCN(C1)c1ccc(cc1)C(F)(F)F)S(=O)(=O)c1ccc(F)cc1 |r| Show InChI InChI=1S/C24H29F4N3O3S/c1-17(2)31(35(33,34)22-11-7-20(25)8-12-22)16-23(32)29-14-18-4-3-13-30(15-18)21-9-5-19(6-10-21)24(26,27)28/h5-12,17-18H,3-4,13-16H2,1-2H3,(H,29,32)/t18-/m1/s1	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	504	n/a	n/a	n/a	n/a	n/a	25
Hoffmann-La Roche Inc. US Patent					Assay Description Compound plates were resuspended with 100 ul of HBSS/20 mM HEPES/0.005% BSA buffer (Compound Buffer): column 1A-H: buffer/DMSO (bk); column 2A-H: AP-...				US Patent US9359337 (2016) BindingDB Entry DOI: 10.7270/Q2Q81BZZ
					More data for this Ligand-Target Pair
P2X purinoceptor 3 (RAT)	BDBM50415586 (CHEMBL603254) Show SMILES CC(CN1CCN(CC1)c1ncccn1)NC(=O)c1oc(cc1-c1ccccc1)-c1ccccc1 Show InChI InChI=1S/C28H29N5O2/c1-21(20-32-15-17-33(18-16-32)28-29-13-8-14-30-28)31-27(34)26-24(22-9-4-2-5-10-22)19-25(35-26)23-11-6-3-7-12-23/h2-14,19,21H,15-18,20H2,1H3,(H,31,34)	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	631	n/a	n/a	n/a	n/a	n/a	n/a
Roche Palo Alto Curated by ChEMBL					Assay Description Antagonist activity at rat P2X3 receptor expressed in CHO cells				Bioorg Med Chem Lett 20: 1031-6 (2010) Article DOI: 10.1016/j.bmcl.2009.12.044 BindingDB Entry DOI: 10.7270/Q22V2HCR
					More data for this Ligand-Target Pair
P2X purinoceptor 3 (RAT)	BDBM50415569 (CHEMBL605156) Show SMILES CCCc1nc(oc1C(=O)NC(C)CN1CCN(CC1)c1nccs1)-c1ccc(F)cc1 Show InChI InChI=1S/C23H28FN5O2S/c1-3-4-19-20(31-22(27-19)17-5-7-18(24)8-6-17)21(30)26-16(2)15-28-10-12-29(13-11-28)23-25-9-14-32-23/h5-9,14,16H,3-4,10-13,15H2,1-2H3,(H,26,30)	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	631	n/a	n/a	n/a	n/a	n/a	n/a
Roche Palo Alto Curated by ChEMBL					Assay Description Antagonist activity at rat P2X3 receptor expressed in CHO cells				Bioorg Med Chem Lett 20: 1031-6 (2010) Article DOI: 10.1016/j.bmcl.2009.12.044 BindingDB Entry DOI: 10.7270/Q22V2HCR
					More data for this Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1 (Homo sapiens (Human))	BDBM234872 (US9359337, 3) Show SMILES CCN(CC(=O)NCC1CCN(C1)c1ccc(cc1)C(F)(F)F)S(=O)(=O)c1ccc(F)cc1 Show InChI InChI=1S/C22H25F4N3O3S/c1-2-29(33(31,32)20-9-5-18(23)6-10-20)15-21(30)27-13-16-11-12-28(14-16)19-7-3-17(4-8-19)22(24,25)26/h3-10,16H,2,11-15H2,1H3,(H,27,30)	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	634	n/a	n/a	n/a	n/a	n/a	25
Hoffmann-La Roche Inc. US Patent					Assay Description Compound plates were resuspended with 100 ul of HBSS/20 mM HEPES/0.005% BSA buffer (Compound Buffer): column 1A-H: buffer/DMSO (bk); column 2A-H: AP-...				US Patent US9359337 (2016) BindingDB Entry DOI: 10.7270/Q2Q81BZZ
					More data for this Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1 (Homo sapiens (Human))	BDBM291161 (2-(4-fluoro-N-isopropylphenylsulfonamido)-N-(3-(py...) Show SMILES CC(C)N(CC(=O)NCc1cccc(c1)N1CCCC1)S(=O)(=O)c1ccc(F)cc1 Show InChI InChI=1S/C22H28FN3O3S/c1-17(2)26(30(28,29)21-10-8-19(23)9-11-21)16-22(27)24-15-18-6-5-7-20(14-18)25-12-3-4-13-25/h5-11,14,17H,3-4,12-13,15-16H2,1-2H3,(H,24,27)	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	883	n/a	n/a	n/a	n/a	n/a	25
Hoffmann-La Roche Inc. US Patent					Assay Description IC50s (effective concentration) of compounds on the human TRPA1 channel were determined using a Hamamatsu FDSS fluorescence plate reader. CHO cells e...				US Patent US9580411 (2017) BindingDB Entry DOI: 10.7270/Q25T3NJM
					More data for this Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1 (Homo sapiens (Human))	BDBM291162 (N-(3-cyclopropylbenzyl)-2-(4-fluoro-N-isopropylphe...) Show SMILES CC(C)N(CC(=O)NCc1cccc(c1)C1CC1)S(=O)(=O)c1ccc(F)cc1 Show InChI InChI=1S/C21H25FN2O3S/c1-15(2)24(28(26,27)20-10-8-19(22)9-11-20)14-21(25)23-13-16-4-3-5-18(12-16)17-6-7-17/h3-5,8-12,15,17H,6-7,13-14H2,1-2H3,(H,23,25)	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.00E+3	n/a	n/a	n/a	n/a	n/a	25
Hoffmann-La Roche Inc. US Patent					Assay Description IC50s (effective concentration) of compounds on the human TRPA1 channel were determined using a Hamamatsu FDSS fluorescence plate reader. CHO cells e...				US Patent US9580411 (2017) BindingDB Entry DOI: 10.7270/Q25T3NJM
					More data for this Ligand-Target Pair
P2X purinoceptor 3 (RAT)	BDBM50415596 (CHEMBL596814) Show SMILES CC(CN1CCN(CC1)c1ncccn1)NC(=O)c1cc(nn1-c1ccccc1)-c1ccccc1 Show InChI InChI=1S/C27H29N7O/c1-21(20-32-15-17-33(18-16-32)27-28-13-8-14-29-27)30-26(35)25-19-24(22-9-4-2-5-10-22)31-34(25)23-11-6-3-7-12-23/h2-14,19,21H,15-18,20H2,1H3,(H,30,35)	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Roche Palo Alto Curated by ChEMBL					Assay Description Antagonist activity at rat P2X3 receptor expressed in CHO cells				Bioorg Med Chem Lett 20: 1031-6 (2010) Article DOI: 10.1016/j.bmcl.2009.12.044 BindingDB Entry DOI: 10.7270/Q22V2HCR
					More data for this Ligand-Target Pair
P2X purinoceptor 3 (RAT)	BDBM50415597 (CHEMBL598729) Show SMILES CCCc1nc(oc1C(=O)N[C@H](C)CN1CCN(CC1)C(N)=O)-c1ccc(F)cc1 |r| Show InChI InChI=1S/C21H28FN5O3/c1-3-4-17-18(30-20(25-17)15-5-7-16(22)8-6-15)19(28)24-14(2)13-26-9-11-27(12-10-26)21(23)29/h5-8,14H,3-4,9-13H2,1-2H3,(H2,23,29)(H,24,28)/t14-/m1/s1	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Roche Palo Alto Curated by ChEMBL					Assay Description Antagonist activity at rat P2X3 receptor expressed in CHO cells				Bioorg Med Chem Lett 20: 1031-6 (2010) Article DOI: 10.1016/j.bmcl.2009.12.044 BindingDB Entry DOI: 10.7270/Q22V2HCR
					More data for this Ligand-Target Pair
P2X purinoceptor 3 (RAT)	BDBM50415587 (CHEMBL598865) Show SMILES CC(CN1CCN(CC1)c1ncccn1)NC(=O)c1cn(nc1-c1ccccc1)-c1ccccc1 Show InChI InChI=1S/C27H29N7O/c1-21(19-32-15-17-33(18-16-32)27-28-13-8-14-29-27)30-26(35)24-20-34(23-11-6-3-7-12-23)31-25(24)22-9-4-2-5-10-22/h2-14,20-21H,15-19H2,1H3,(H,30,35)	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Roche Palo Alto Curated by ChEMBL					Assay Description Antagonist activity at rat P2X3 receptor expressed in CHO cells				Bioorg Med Chem Lett 20: 1031-6 (2010) Article DOI: 10.1016/j.bmcl.2009.12.044 BindingDB Entry DOI: 10.7270/Q22V2HCR
					More data for this Ligand-Target Pair
P2X purinoceptor 3 (RAT)	BDBM50415580 (CHEMBL598471) Show SMILES CC(CN1CCN(CC1)c1ncccn1)NC(=O)c1cc(nc(c1)-c1ccccc1)-c1ccccc1 Show InChI InChI=1S/C29H30N6O/c1-22(21-34-15-17-35(18-16-34)29-30-13-8-14-31-29)32-28(36)25-19-26(23-9-4-2-5-10-23)33-27(20-25)24-11-6-3-7-12-24/h2-14,19-20,22H,15-18,21H2,1H3,(H,32,36)	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.26E+3	n/a	n/a	n/a	n/a	n/a	n/a
Roche Palo Alto Curated by ChEMBL					Assay Description Antagonist activity at rat P2X3 receptor expressed in CHO cells				Bioorg Med Chem Lett 20: 1031-6 (2010) Article DOI: 10.1016/j.bmcl.2009.12.044 BindingDB Entry DOI: 10.7270/Q22V2HCR
					More data for this Ligand-Target Pair
P2X purinoceptor 3 (RAT)	BDBM50415588 (CHEMBL605322) Show SMILES CC(CN1CCN(CC1)c1ncccn1)NC(=O)c1oc(nc1-c1ccccc1)-c1ccccc1 Show InChI InChI=1S/C27H28N6O2/c1-20(19-32-15-17-33(18-16-32)27-28-13-8-14-29-27)30-25(34)24-23(21-9-4-2-5-10-21)31-26(35-24)22-11-6-3-7-12-22/h2-14,20H,15-19H2,1H3,(H,30,34)	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.26E+3	n/a	n/a	n/a	n/a	n/a	n/a
Roche Palo Alto Curated by ChEMBL					Assay Description Antagonist activity at rat P2X3 receptor expressed in CHO cells				Bioorg Med Chem Lett 20: 1031-6 (2010) Article DOI: 10.1016/j.bmcl.2009.12.044 BindingDB Entry DOI: 10.7270/Q22V2HCR
					More data for this Ligand-Target Pair
P2X purinoceptor 3 (RAT)	BDBM50415570 (CHEMBL590972) Show SMILES CCCc1nc(oc1C(=O)N[C@H](C)CN1CCN(CC1)c1ccncn1)-c1ccc(F)cc1 |r| Show InChI InChI=1S/C24H29FN6O2/c1-3-4-20-22(33-24(29-20)18-5-7-19(25)8-6-18)23(32)28-17(2)15-30-11-13-31(14-12-30)21-9-10-26-16-27-21/h5-10,16-17H,3-4,11-15H2,1-2H3,(H,28,32)/t17-/m1/s1	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.26E+3	n/a	n/a	n/a	n/a	n/a	n/a
Roche Palo Alto Curated by ChEMBL					Assay Description Antagonist activity at rat P2X3 receptor expressed in CHO cells				Bioorg Med Chem Lett 20: 1031-6 (2010) Article DOI: 10.1016/j.bmcl.2009.12.044 BindingDB Entry DOI: 10.7270/Q22V2HCR
					More data for this Ligand-Target Pair

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