Compile Data Set for Download or QSAR

Found 559 hits with Last Name = 'brotherton-pleiss' and Initial = 'c'   

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))	BDBM50505177 (CHEMBL4117175) Show SMILES Cn1nc(cc(Nc2ccc(cn2)C(=O)N2CCOCC2)c1=O)-c1cccc(c1CO)-n1ncc2cc(cc(F)c2c1=O)C(C)(C)C Show InChI InChI=1S/C34H34FN7O5/c1-34(2,3)22-14-21-18-37-42(33(46)30(21)25(35)15-22)28-7-5-6-23(24(28)19-43)26-16-27(32(45)40(4)39-26)38-29-9-8-20(17-36-29)31(44)41-10-12-47-13-11-41/h5-9,14-18,43H,10-13,19H2,1-4H3,(H,36,38)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	<1	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Ltd. Curated by ChEMBL					Assay Description Inhibition of Kinase Tracer 178 binding to biotinylated-BTK (unknown origin) measured after 18 to 24 hrs by Europium-labeled Streptavidin conjugate b...				Bioorg Med Chem Lett 29: 1074-1078 (2019) Article DOI: 10.1016/j.bmcl.2019.03.001 BindingDB Entry DOI: 10.7270/Q21G0QJM
					More data for this Ligand-Target Pair				3D Structure (crystal)
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 Article PubMed	n/a	n/a	<1	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Ltd. Curated by ChEMBL					Assay Description Inhibition of Kinase Tracer 178 binding to biotinylated-BTK (unknown origin) measured after 18 to 24 hrs by Europium-labeled Streptavidin conjugate b...				Bioorg Med Chem Lett 29: 1074-1078 (2019) Article DOI: 10.1016/j.bmcl.2019.03.001 BindingDB Entry DOI: 10.7270/Q21G0QJM
					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 Article PubMed	n/a	n/a	<1	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Ltd. Curated by ChEMBL					Assay Description Inhibition of Kinase Tracer 178 binding to biotinylated-BTK (unknown origin) measured after 18 to 24 hrs by Europium-labeled Streptavidin conjugate b...				Bioorg Med Chem Lett 29: 1074-1078 (2019) Article DOI: 10.1016/j.bmcl.2019.03.001 BindingDB Entry DOI: 10.7270/Q21G0QJM
					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	Article PubMed	n/a	n/a	1.30	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Ltd. Curated by ChEMBL					Assay Description Inhibition of Kinase Tracer 178 binding to biotinylated-BTK (unknown origin) measured after 18 to 24 hrs by Europium-labeled Streptavidin conjugate b...				Bioorg Med Chem Lett 29: 1074-1078 (2019) Article DOI: 10.1016/j.bmcl.2019.03.001 BindingDB Entry DOI: 10.7270/Q21G0QJM
					More data for this Ligand-Target Pair
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))	BDBM50263528 (CHEMBL4079886) Show SMILES C[C@H]1[C@H](F)C[C@H](N1S(=O)(=O)c1ccc(F)cc1)C(=O)NCc1cc(nc(n1)C1CC1)-c1cnc(nc1)C(F)(F)F |r| Show InChI InChI=1S/C25H23F5N6O3S/c1-13-19(27)9-21(36(13)40(38,39)18-6-4-16(26)5-7-18)23(37)31-12-17-8-20(35-22(34-17)14-2-3-14)15-10-32-24(33-11-15)25(28,29)30/h4-8,10-11,13-14,19,21H,2-3,9,12H2,1H3,(H,31,37)/t13-,19+,21-/m0/s1	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5	n/a	n/a	n/a	n/a	n/a	n/a
Pharmaron-Beijing Co. Ltd. , 6 Taihe Road, BDA , Beijing 100176 , P. R. China. Curated by ChEMBL					Assay Description Inhibition of human TRPA1 expressed in HEK293 cells assessed as inhibition of cinnamaldehyde-induced Ca2+ influx preincubated for 20 mins followed by...				J Med Chem 61: 3641-3659 (2018) Article DOI: 10.1021/acs.jmedchem.8b00117 BindingDB Entry DOI: 10.7270/Q2VX0JZV
					More data for this Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1 (Homo sapiens (Human))	BDBM50263509 (CHEMBL4103545) Show SMILES C[C@H]1[C@H](F)C[C@H](N1S(=O)(=O)c1ccc(F)cc1)C(=O)NCc1cc(ncc1Cl)-c1cnc(nc1)C(F)(F)F |r| Show InChI InChI=1S/C23H19ClF5N5O3S/c1-12-18(26)7-20(34(12)38(36,37)16-4-2-15(25)3-5-16)21(35)31-8-13-6-19(30-11-17(13)24)14-9-32-22(33-10-14)23(27,28)29/h2-6,9-12,18,20H,7-8H2,1H3,(H,31,35)/t12-,18+,20-/m0/s1	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	5	n/a	n/a	n/a	n/a	n/a	n/a
Pharmaron-Beijing Co. Ltd. , 6 Taihe Road, BDA , Beijing 100176 , P. R. China. Curated by ChEMBL					Assay Description Inhibition of human TRPA1 expressed in HEK293 cells assessed as inhibition of cinnamaldehyde-induced Ca2+ influx preincubated for 20 mins followed by...				J Med Chem 61: 3641-3659 (2018) Article DOI: 10.1021/acs.jmedchem.8b00117 BindingDB Entry DOI: 10.7270/Q2VX0JZV
					More data for this Ligand-Target Pair
P2X purinoceptor 7 (Homo sapiens (Human))	BDBM50499493 (CHEMBL3739648) Show SMILES CN1C=C([C@@H](CC1=O)c1ccc(F)cc1)C(=O)Nc1cc(ccc1C)-c1ccnn(C)c1=O |r,c:2| Show InChI InChI=1S/C25H23FN4O3/c1-15-4-5-17(19-10-11-27-30(3)25(19)33)12-22(15)28-24(32)21-14-29(2)23(31)13-20(21)16-6-8-18(26)9-7-16/h4-12,14,20H,13H2,1-3H3,(H,28,32)/t20-/m0/s1	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	6	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche, Inc. Curated by ChEMBL					Assay Description Antagonist activity at P2X7R in human whole blood assessed as inhibition of LPS-induced IL-1beta production incubated for 30 mins followed by ATP add...				J Med Chem 58: 8413-26 (2015) Article DOI: 10.1021/acs.jmedchem.5b00365 BindingDB Entry DOI: 10.7270/Q2QZ2DZ2
					More data for this Ligand-Target Pair
C-C chemokine receptor type 5 (Homo sapiens (Human))	BDBM50310731 (4-butyl-3-(cyclohexylmethyl)-8-(1-(4,6-dimethylpyr...) Show SMILES CCCCC1N(CC2CCCCC2)C(=O)OC11CCN(CC1)C1(C)CCN(CC1)C(=O)c1c(C)ncnc1C Show InChI InChI=1S/C31H49N5O3/c1-5-6-12-26-31(39-29(38)36(26)21-25-10-8-7-9-11-25)15-19-35(20-16-31)30(4)13-17-34(18-14-30)28(37)27-23(2)32-22-33-24(27)3/h22,25-26H,5-21H2,1-4H3	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	7	n/a	n/a	n/a	n/a	n/a	n/a
Roche Palo Alto LLC Curated by ChEMBL					Assay Description Displacement of [125I]RANTES from human CCR5 receptor cotransfected with Galphai6 in CHO cells				Bioorg Med Chem Lett 19: 5401-6 (2009) Article DOI: 10.1016/j.bmcl.2009.07.122 BindingDB Entry DOI: 10.7270/Q25H7GD5
					More data for this Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1 (Homo sapiens (Human))	BDBM50263519 (CHEMBL4092287) Show SMILES C[C@H]1[C@H](F)C[C@H](N1S(=O)(=O)c1ccc(F)cc1)C(=O)NCc1cc(ncc1F)-c1cnc(nc1)C(F)(F)F |r| Show InChI InChI=1S/C23H19F6N5O3S/c1-12-17(25)7-20(34(12)38(36,37)16-4-2-15(24)3-5-16)21(35)31-8-13-6-19(30-11-18(13)26)14-9-32-22(33-10-14)23(27,28)29/h2-6,9-12,17,20H,7-8H2,1H3,(H,31,35)/t12-,17+,20-/m0/s1	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	8	n/a	n/a	n/a	n/a	n/a	n/a
Pharmaron-Beijing Co. Ltd. , 6 Taihe Road, BDA , Beijing 100176 , P. R. China. Curated by ChEMBL					Assay Description Inhibition of human TRPA1 expressed in HEK293 cells assessed as inhibition of cinnamaldehyde-induced Ca2+ influx preincubated for 20 mins followed by...				J Med Chem 61: 3641-3659 (2018) Article DOI: 10.1021/acs.jmedchem.8b00117 BindingDB Entry DOI: 10.7270/Q2VX0JZV
					More data for this Ligand-Target Pair
P2X purinoceptor 7 (Homo sapiens (Human))	BDBM50499492 (CHEMBL3740684) Show SMILES CN1C=C([C@@H](CC1=O)c1ccc(F)cc1)C(=O)Nc1cc(c(F)cc1C)-c1ccnn(C)c1=O |r,c:2| Show InChI InChI=1S/C25H22F2N4O3/c1-14-10-21(27)19(17-8-9-28-31(3)25(17)34)11-22(14)29-24(33)20-13-30(2)23(32)12-18(20)15-4-6-16(26)7-5-15/h4-11,13,18H,12H2,1-3H3,(H,29,33)/t18-/m0/s1	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	8	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche, Inc. Curated by ChEMBL					Assay Description Antagonist activity at human P2X7R expressed in BzATP-stimulated human 1321N1 cells incubated for 20 mins followed by BzATP stimulation measured ever...				J Med Chem 58: 8413-26 (2015) Article DOI: 10.1021/acs.jmedchem.5b00365 BindingDB Entry DOI: 10.7270/Q2QZ2DZ2
					More data for this Ligand-Target Pair
P2X purinoceptor 7 (Homo sapiens (Human))	BDBM50499491 (CHEMBL3741668) Show SMILES COc1cc(C)c(C)c(NC(=O)C2=CNC(=O)C[C@H]2c2ccc(F)cc2)c1 |r,t:12| Show InChI InChI=1S/C21H21FN2O3/c1-12-8-16(27-3)9-19(13(12)2)24-21(26)18-11-23-20(25)10-17(18)14-4-6-15(22)7-5-14/h4-9,11,17H,10H2,1-3H3,(H,23,25)(H,24,26)/t17-/m0/s1	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	9	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche, Inc. Curated by ChEMBL					Assay Description Antagonist activity at human P2X7R expressed in BzATP-stimulated human 1321N1 cells incubated for 20 mins followed by BzATP stimulation measured ever...				J Med Chem 58: 8413-26 (2015) Article DOI: 10.1021/acs.jmedchem.5b00365 BindingDB Entry DOI: 10.7270/Q2QZ2DZ2
					More data for this Ligand-Target Pair
P2X purinoceptor 7 (Homo sapiens (Human))	BDBM50499501 (CHEMBL3741934) Show SMILES COc1cc(Br)c(NC(=O)N2C=CC(=O)C[C@H]2c2ccc(F)cc2)cc1OC |r,c:11| Show InChI InChI=1S/C20H18BrFN2O4/c1-27-18-10-15(21)16(11-19(18)28-2)23-20(26)24-8-7-14(25)9-17(24)12-3-5-13(22)6-4-12/h3-8,10-11,17H,9H2,1-2H3,(H,23,26)/t17-/m0/s1	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	9	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche, Inc. Curated by ChEMBL					Assay Description Antagonist activity at human P2X7R expressed in BzATP-stimulated human 1321N1 cells incubated for 20 mins followed by BzATP stimulation measured ever...				J Med Chem 58: 8413-26 (2015) Article DOI: 10.1021/acs.jmedchem.5b00365 BindingDB Entry DOI: 10.7270/Q2QZ2DZ2
					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
P2X purinoceptor 7 (Homo sapiens (Human))	BDBM50499504 (CHEMBL3741412) Show SMILES Cc1cc(Cl)c(OCCO)cc1NC(=O)N1C=CC(=O)C[C@H]1c1ccc(F)cc1 |r,c:17| Show InChI InChI=1S/C21H20ClFN2O4/c1-13-10-17(22)20(29-9-8-26)12-18(13)24-21(28)25-7-6-16(27)11-19(25)14-2-4-15(23)5-3-14/h2-7,10,12,19,26H,8-9,11H2,1H3,(H,24,28)/t19-/m0/s1	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	9	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche, Inc. Curated by ChEMBL					Assay Description Antagonist activity at human P2X7R expressed in BzATP-stimulated human 1321N1 cells incubated for 20 mins followed by BzATP stimulation measured ever...				J Med Chem 58: 8413-26 (2015) Article DOI: 10.1021/acs.jmedchem.5b00365 BindingDB Entry DOI: 10.7270/Q2QZ2DZ2
					More data for this Ligand-Target Pair
P2X purinoceptor 7 (Homo sapiens (Human))	BDBM50499502 (CHEMBL3740237) Show SMILES COc1cc(Br)c(NC(=O)C2=CNC(=O)C[C@H]2c2cccc(F)c2)cc1OC |r,t:10| Show InChI InChI=1S/C20H18BrFN2O4/c1-27-17-8-15(21)16(9-18(17)28-2)24-20(26)14-10-23-19(25)7-13(14)11-4-3-5-12(22)6-11/h3-6,8-10,13H,7H2,1-2H3,(H,23,25)(H,24,26)/t13-/m0/s1	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	9	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche, Inc. Curated by ChEMBL					Assay Description Antagonist activity at human P2X7R expressed in BzATP-stimulated human 1321N1 cells incubated for 20 mins followed by BzATP stimulation measured ever...				J Med Chem 58: 8413-26 (2015) Article DOI: 10.1021/acs.jmedchem.5b00365 BindingDB Entry DOI: 10.7270/Q2QZ2DZ2
					More data for this Ligand-Target Pair
C-C chemokine receptor type 5 (Homo sapiens (Human))	BDBM50310730 (4-butyl-3-(cyclohexylmethyl)-8-(1-(2,6-dimethylben...) Show SMILES CCCCC1N(CC2CCCCC2)C(=O)OC11CCN(CC1)C1(C)CCN(CC1)C(=O)c1c(C)cccc1C Show InChI InChI=1S/C33H51N3O3/c1-5-6-15-28-33(39-31(38)36(28)24-27-13-8-7-9-14-27)18-22-35(23-19-33)32(4)16-20-34(21-17-32)30(37)29-25(2)11-10-12-26(29)3/h10-12,27-28H,5-9,13-24H2,1-4H3	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
Roche Palo Alto LLC Curated by ChEMBL					Assay Description Displacement of [125I]RANTES from human CCR5 receptor cotransfected with Galphai6 in CHO cells				Bioorg Med Chem Lett 19: 5401-6 (2009) Article DOI: 10.1016/j.bmcl.2009.07.122 BindingDB Entry DOI: 10.7270/Q25H7GD5
					More data for this Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1 (Homo sapiens (Human))	BDBM50263567 (CHEMBL4098855) Show SMILES C[C@H]1[C@H](F)C[C@H](N1S(=O)(=O)c1ccc(F)cc1)C(=O)NCc1cc(ncc1C#N)-c1cnc(nc1)C(F)(F)F |r| Show InChI InChI=1S/C24H19F5N6O3S/c1-13-19(26)7-21(35(13)39(37,38)18-4-2-17(25)3-5-18)22(36)32-9-14-6-20(31-10-15(14)8-30)16-11-33-23(34-12-16)24(27,28)29/h2-6,10-13,19,21H,7,9H2,1H3,(H,32,36)/t13-,19+,21-/m0/s1	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
Pharmaron-Beijing Co. Ltd. , 6 Taihe Road, BDA , Beijing 100176 , P. R. China. Curated by ChEMBL					Assay Description Inhibition of human TRPA1 expressed in HEK293 cells assessed as inhibition of cinnamaldehyde-induced Ca2+ influx preincubated for 20 mins followed by...				J Med Chem 61: 3641-3659 (2018) Article DOI: 10.1021/acs.jmedchem.8b00117 BindingDB Entry DOI: 10.7270/Q2VX0JZV
					More data for this Ligand-Target Pair
C-C chemokine receptor type 5 (Homo sapiens (Human))	BDBM50310747 ((5S)-5-butyl-9-(1-(2,4-dimethylnicotinoyl)-4-methy...) Show SMILES CCCC[C@H]1CN(CC2CCCCO2)C(=O)OC11CCN(CC1)C1(C)CCN(CC1)C(=O)c1c(C)ccnc1C |r| Show InChI InChI=1S/C32H50N4O4/c1-5-6-9-26-22-35(23-27-10-7-8-21-39-27)30(38)40-32(26)14-19-36(20-15-32)31(4)12-17-34(18-13-31)29(37)28-24(2)11-16-33-25(28)3/h11,16,26-27H,5-10,12-15,17-23H2,1-4H3/t26-,27?/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
Roche Palo Alto LLC Curated by ChEMBL					Assay Description Displacement of [125I]RANTES from human CCR5 receptor cotransfected with Galphai6 in CHO cells				Bioorg Med Chem Lett 19: 5401-6 (2009) Article DOI: 10.1016/j.bmcl.2009.07.122 BindingDB Entry DOI: 10.7270/Q25H7GD5
					More data for this Ligand-Target Pair
C-C chemokine receptor type 5 (Homo sapiens (Human))	BDBM50310744 ((S)-5-butyl-9-(1-(4,6-dimethyl-2-oxo-2H-pyran-5-ca...) Show SMILES CCCC[C@H]1CN(CC2CCOCC2)C(=O)OC11CCN(CC1)C1(C)CCN(CC1)C(=O)c1c(C)cc(=O)oc1C |r| Show InChI InChI=1S/C32H49N3O6/c1-5-6-7-26-22-34(21-25-8-18-39-19-9-25)30(38)41-32(26)12-16-35(17-13-32)31(4)10-14-33(15-11-31)29(37)28-23(2)20-27(36)40-24(28)3/h20,25-26H,5-19,21-22H2,1-4H3/t26-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	12	n/a	n/a	n/a	n/a	n/a	n/a
Roche Palo Alto LLC Curated by ChEMBL					Assay Description Displacement of [125I]RANTES from human CCR5 receptor cotransfected with Galphai6 in CHO cells				Bioorg Med Chem Lett 19: 5401-6 (2009) Article DOI: 10.1016/j.bmcl.2009.07.122 BindingDB Entry DOI: 10.7270/Q25H7GD5
					More data for this Ligand-Target Pair
P2X purinoceptor 7 (Homo sapiens (Human))	BDBM50499508 (CHEMBL3740363) Show SMILES COc1cc(C)c(NC(=O)N2C=CC(=O)C[C@H]2c2ccc(F)cc2)cc1OC |r,c:11| Show InChI InChI=1S/C21H21FN2O4/c1-13-10-19(27-2)20(28-3)12-17(13)23-21(26)24-9-8-16(25)11-18(24)14-4-6-15(22)7-5-14/h4-10,12,18H,11H2,1-3H3,(H,23,26)/t18-/m0/s1	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	12	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche, Inc. Curated by ChEMBL					Assay Description Antagonist activity at human P2X7R expressed in BzATP-stimulated human 1321N1 cells incubated for 20 mins followed by BzATP stimulation measured ever...				J Med Chem 58: 8413-26 (2015) Article DOI: 10.1021/acs.jmedchem.5b00365 BindingDB Entry DOI: 10.7270/Q2QZ2DZ2
					More data for this Ligand-Target Pair
P2X purinoceptor 7 (Homo sapiens (Human))	BDBM50499492 (CHEMBL3740684) Show SMILES CN1C=C([C@@H](CC1=O)c1ccc(F)cc1)C(=O)Nc1cc(c(F)cc1C)-c1ccnn(C)c1=O |r,c:2| Show InChI InChI=1S/C25H22F2N4O3/c1-14-10-21(27)19(17-8-9-28-31(3)25(17)34)11-22(14)29-24(33)20-13-30(2)23(32)12-18(20)15-4-6-16(26)7-5-15/h4-11,13,18H,12H2,1-3H3,(H,29,33)/t18-/m0/s1	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	13	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche, Inc. Curated by ChEMBL					Assay Description Antagonist activity at P2X7R in human whole blood assessed as inhibition of LPS-induced IL-1beta production incubated for 30 mins followed by ATP add...				J Med Chem 58: 8413-26 (2015) Article DOI: 10.1021/acs.jmedchem.5b00365 BindingDB Entry DOI: 10.7270/Q2QZ2DZ2
					More data for this Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1 (Homo sapiens (Human))	BDBM50263547 (CHEMBL4077957 | US11236046, Example 41) Show SMILES C[C@H]1CC[C@H](N1S(=O)(=O)c1ccc(F)cc1)C(=O)NCc1cc(ncn1)-c1ccc(nc1)C(F)(F)F |r| Show InChI InChI=1S/C23H21F4N5O3S/c1-14-2-8-20(32(14)36(34,35)18-6-4-16(24)5-7-18)22(33)29-12-17-10-19(31-13-30-17)15-3-9-21(28-11-15)23(25,26)27/h3-7,9-11,13-14,20H,2,8,12H2,1H3,(H,29,33)/t14-,20-/m0/s1	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	13	n/a	n/a	n/a	n/a	n/a	n/a
Pharmaron-Beijing Co. Ltd. , 6 Taihe Road, BDA , Beijing 100176 , P. R. China. Curated by ChEMBL					Assay Description Inhibition of human TRPA1 expressed in HEK293 cells assessed as inhibition of cinnamaldehyde-induced Ca2+ influx preincubated for 20 mins followed by...				J Med Chem 61: 3641-3659 (2018) Article DOI: 10.1021/acs.jmedchem.8b00117 BindingDB Entry DOI: 10.7270/Q2VX0JZV
					More data for this Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1 (Homo sapiens (Human))	BDBM50263536 (CHEMBL4086464) Show SMILES C[C@H]1[C@H](F)C[C@H](N1S(=O)(=O)c1ccc(F)cc1)C(=O)NCc1cc(c(Cl)cn1)-c1cnc(nc1)C(F)(F)F |r| Show InChI InChI=1S/C23H19ClF5N5O3S/c1-12-19(26)7-20(34(12)38(36,37)16-4-2-14(25)3-5-16)21(35)31-10-15-6-17(18(24)11-30-15)13-8-32-22(33-9-13)23(27,28)29/h2-6,8-9,11-12,19-20H,7,10H2,1H3,(H,31,35)/t12-,19+,20-/m0/s1	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	13	n/a	n/a	n/a	n/a	n/a	n/a
Pharmaron-Beijing Co. Ltd. , 6 Taihe Road, BDA , Beijing 100176 , P. R. China. Curated by ChEMBL					Assay Description Inhibition of human TRPA1 expressed in HEK293 cells assessed as inhibition of cinnamaldehyde-induced Ca2+ influx preincubated for 20 mins followed by...				J Med Chem 61: 3641-3659 (2018) Article DOI: 10.1021/acs.jmedchem.8b00117 BindingDB Entry DOI: 10.7270/Q2VX0JZV
					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
Reverse transcriptase protein (Human immunodeficiency virus 1)	BDBM50482300 (CHEMBL1170386) Show SMILES Cc1cc(cc(C)c1Oc1nc(NC2CCN(Cc3ccc(cc3)S(C)(=O)=O)CC2)ncc1Br)C#N Show InChI InChI=1S/C26H28BrN5O3S/c1-17-12-20(14-28)13-18(2)24(17)35-25-23(27)15-29-26(31-25)30-21-8-10-32(11-9-21)16-19-4-6-22(7-5-19)36(3,33)34/h4-7,12-13,15,21H,8-11,16H2,1-3H3,(H,29,30,31)	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	14	n/a	n/a	n/a	n/a	n/a	n/a
Roche Palo Alto LLC Curated by ChEMBL					Assay Description Inhibition of HIV1 reverse transcriptase K103N/Y181C double mutant by SPA heteropolymeric assay				Bioorg Med Chem Lett 20: 4215-8 (2010) Article DOI: 10.1016/j.bmcl.2010.05.040 BindingDB Entry DOI: 10.7270/Q21Z478K
					More data for this Ligand-Target Pair
Reverse transcriptase protein (Human immunodeficiency virus 1)	BDBM50482304 (CHEMBL1170190) Show SMILES Cc1cc(cc(C)c1Oc1nc(NC2CCN(Cc3ccccc3)CC2)ncc1Br)C#N Show InChI InChI=1S/C25H26BrN5O/c1-17-12-20(14-27)13-18(2)23(17)32-24-22(26)15-28-25(30-24)29-21-8-10-31(11-9-21)16-19-6-4-3-5-7-19/h3-7,12-13,15,21H,8-11,16H2,1-2H3,(H,28,29,30)	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	15	n/a	n/a	n/a	n/a	n/a	n/a
Roche Palo Alto LLC Curated by ChEMBL					Assay Description Inhibition of HIV1 reverse transcriptase K103N/Y181C double mutant by SPA heteropolymeric assay				Bioorg Med Chem Lett 20: 4215-8 (2010) Article DOI: 10.1016/j.bmcl.2010.05.040 BindingDB Entry DOI: 10.7270/Q21Z478K
					More data for this Ligand-Target Pair
P2X purinoceptor 7 (Homo sapiens (Human))	BDBM50499495 (CHEMBL3740645) Show SMILES CN1C=C([C@@H](CC1=O)c1ccc(F)cc1)C(=O)Nc1cc(ccc1C)-c1ccnn(CCO)c1=O |r,c:2| Show InChI InChI=1S/C26H25FN4O4/c1-16-3-4-18(20-9-10-28-31(11-12-32)26(20)35)13-23(16)29-25(34)22-15-30(2)24(33)14-21(22)17-5-7-19(27)8-6-17/h3-10,13,15,21,32H,11-12,14H2,1-2H3,(H,29,34)/t21-/m0/s1	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	17	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche, Inc. Curated by ChEMBL					Assay Description Antagonist activity at P2X7R in human whole blood assessed as inhibition of LPS-induced IL-1beta production incubated for 30 mins followed by ATP add...				J Med Chem 58: 8413-26 (2015) Article DOI: 10.1021/acs.jmedchem.5b00365 BindingDB Entry DOI: 10.7270/Q2QZ2DZ2
					More data for this Ligand-Target Pair
P2X purinoceptor 7 (Homo sapiens (Human))	BDBM50499488 (CHEMBL3739741) Show SMILES COC[C@H](O)Cn1c(=O)cnn(-c2ccc(C)c(NC(=O)C3=CN(C)C(=O)C[C@H]3c3ccc(F)cc3)c2)c1=O |r,t:21| Show InChI InChI=1S/C27H28FN5O6/c1-16-4-9-19(33-27(38)32(25(36)12-29-33)13-20(34)15-39-3)10-23(16)30-26(37)22-14-31(2)24(35)11-21(22)17-5-7-18(28)8-6-17/h4-10,12,14,20-21,34H,11,13,15H2,1-3H3,(H,30,37)/t20-,21+/m1/s1	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	17	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche, Inc. Curated by ChEMBL					Assay Description Antagonist activity at P2X7R in human whole blood assessed as inhibition of LPS-induced IL-1beta production incubated for 30 mins followed by ATP add...				J Med Chem 58: 8413-26 (2015) Article DOI: 10.1021/acs.jmedchem.5b00365 BindingDB Entry DOI: 10.7270/Q2QZ2DZ2
					More data for this Ligand-Target Pair
Reverse transcriptase protein (Human immunodeficiency virus 1)	BDBM50482308 (CHEMBL1169643) Show SMILES Cc1cc(cc(C)c1Oc1nc(NC2CCN(Cc3ccc(cc3)C#N)CC2)ncc1Br)C#N Show InChI InChI=1S/C26H25BrN6O/c1-17-11-21(14-29)12-18(2)24(17)34-25-23(27)15-30-26(32-25)31-22-7-9-33(10-8-22)16-20-5-3-19(13-28)4-6-20/h3-6,11-12,15,22H,7-10,16H2,1-2H3,(H,30,31,32)	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	18	n/a	n/a	n/a	n/a	n/a	n/a
Roche Palo Alto LLC Curated by ChEMBL					Assay Description Inhibition of HIV1 reverse transcriptase K103N/Y181C double mutant by SPA heteropolymeric assay				Bioorg Med Chem Lett 20: 4215-8 (2010) Article DOI: 10.1016/j.bmcl.2010.05.040 BindingDB Entry DOI: 10.7270/Q21Z478K
					More data for this Ligand-Target Pair
C-C chemokine receptor type 5 (Homo sapiens (Human))	BDBM50310726 (4-butyl-3-(cyclopentylmethyl)-8-(1-(2,6-dimethylbe...) Show SMILES CCCCC1N(CC2CCCC2)C(=O)OC11CCN(CC1)C1CCN(CC1)C(=O)c1c(C)cccc1C Show InChI InChI=1S/C31H47N3O3/c1-4-5-13-27-31(37-30(36)34(27)22-25-11-6-7-12-25)16-20-32(21-17-31)26-14-18-33(19-15-26)29(35)28-23(2)9-8-10-24(28)3/h8-10,25-27H,4-7,11-22H2,1-3H3	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	18	n/a	n/a	n/a	n/a	n/a	n/a
Roche Palo Alto LLC Curated by ChEMBL					Assay Description Displacement of [125I]RANTES from human CCR5 receptor cotransfected with Galphai6 in CHO cells				Bioorg Med Chem Lett 19: 5401-6 (2009) Article DOI: 10.1016/j.bmcl.2009.07.122 BindingDB Entry DOI: 10.7270/Q25H7GD5
					More data for this Ligand-Target Pair
Reverse transcriptase (Human immunodeficiency virus 1)	BDBM50482304 (CHEMBL1170190) Show SMILES Cc1cc(cc(C)c1Oc1nc(NC2CCN(Cc3ccccc3)CC2)ncc1Br)C#N Show InChI InChI=1S/C25H26BrN5O/c1-17-12-20(14-27)13-18(2)23(17)32-24-22(26)15-28-25(30-24)29-21-8-10-31(11-9-21)16-19-6-4-3-5-7-19/h3-7,12-13,15,21H,8-11,16H2,1-2H3,(H,28,29,30)	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	19	n/a	n/a	n/a	n/a	n/a	n/a
Roche Palo Alto LLC Curated by ChEMBL					Assay Description Inhibition of wild type HIV1 reverse transcriptase by SPA heteropolymeric assay				Bioorg Med Chem Lett 20: 4215-8 (2010) Article DOI: 10.1016/j.bmcl.2010.05.040 BindingDB Entry DOI: 10.7270/Q21Z478K
					More data for this Ligand-Target Pair
P2X purinoceptor 7 (Homo sapiens (Human))	BDBM50499494 (CHEMBL3740130) Show SMILES CN1C=C([C@@H](CC1=O)c1ccc(F)cc1)C(=O)Nc1cc(ccc1C)-c1ccn[nH]c1=O |r,c:2| Show InChI InChI=1S/C24H21FN4O3/c1-14-3-4-16(18-9-10-26-28-24(18)32)11-21(14)27-23(31)20-13-29(2)22(30)12-19(20)15-5-7-17(25)8-6-15/h3-11,13,19H,12H2,1-2H3,(H,27,31)(H,28,32)/t19-/m0/s1	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	20	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche, Inc. Curated by ChEMBL					Assay Description Antagonist activity at P2X7R in human whole blood assessed as inhibition of LPS-induced IL-1beta production incubated for 30 mins followed by ATP add...				J Med Chem 58: 8413-26 (2015) Article DOI: 10.1021/acs.jmedchem.5b00365 BindingDB Entry DOI: 10.7270/Q2QZ2DZ2
					More data for this Ligand-Target Pair
P2X purinoceptor 7 (Homo sapiens (Human))	BDBM50499489 (CHEMBL3741681) Show SMILES CN1C=C([C@@H](NC1=O)c1ccc(F)cc1)C(=O)Nc1cc(ccc1C)-n1ccccc1=O |r,c:2| Show InChI InChI=1S/C24H21FN4O3/c1-15-6-11-18(29-12-4-3-5-21(29)30)13-20(15)26-23(31)19-14-28(2)24(32)27-22(19)16-7-9-17(25)10-8-16/h3-14,22H,1-2H3,(H,26,31)(H,27,32)/t22-/m0/s1	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	21	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche, Inc. Curated by ChEMBL					Assay Description Antagonist activity at P2X7R in human whole blood assessed as inhibition of LPS-induced IL-1beta production incubated for 30 mins followed by ATP add...				J Med Chem 58: 8413-26 (2015) Article DOI: 10.1021/acs.jmedchem.5b00365 BindingDB Entry DOI: 10.7270/Q2QZ2DZ2
					More data for this Ligand-Target Pair
Reverse transcriptase (Human immunodeficiency virus 1)	BDBM50482308 (CHEMBL1169643) Show SMILES Cc1cc(cc(C)c1Oc1nc(NC2CCN(Cc3ccc(cc3)C#N)CC2)ncc1Br)C#N Show InChI InChI=1S/C26H25BrN6O/c1-17-11-21(14-29)12-18(2)24(17)34-25-23(27)15-30-26(32-25)31-22-7-9-33(10-8-22)16-20-5-3-19(13-28)4-6-20/h3-6,11-12,15,22H,7-10,16H2,1-2H3,(H,30,31,32)	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	21	n/a	n/a	n/a	n/a	n/a	n/a
Roche Palo Alto LLC Curated by ChEMBL					Assay Description Inhibition of wild type HIV1 reverse transcriptase by SPA heteropolymeric assay				Bioorg Med Chem Lett 20: 4215-8 (2010) Article DOI: 10.1016/j.bmcl.2010.05.040 BindingDB Entry DOI: 10.7270/Q21Z478K
					More data for this Ligand-Target Pair
Reverse transcriptase protein (Human immunodeficiency virus 1)	BDBM50482298 (CHEMBL1171403) Show SMILES Cc1cc(cc(C)c1Oc1nc(NC2CCN(Cc3ccc(cc3Cl)S(N)(=O)=O)CC2)ncc1Br)C#N Show InChI InChI=1S/C25H26BrClN6O3S/c1-15-9-17(12-28)10-16(2)23(15)36-24-21(26)13-30-25(32-24)31-19-5-7-33(8-6-19)14-18-3-4-20(11-22(18)27)37(29,34)35/h3-4,9-11,13,19H,5-8,14H2,1-2H3,(H2,29,34,35)(H,30,31,32)	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	21	n/a	n/a	n/a	n/a	n/a	n/a
Roche Palo Alto LLC Curated by ChEMBL					Assay Description Inhibition of HIV1 reverse transcriptase K103N/Y181C double mutant by SPA heteropolymeric assay				Bioorg Med Chem Lett 20: 4215-8 (2010) Article DOI: 10.1016/j.bmcl.2010.05.040 BindingDB Entry DOI: 10.7270/Q21Z478K
					More data for this Ligand-Target Pair
P2X purinoceptor 7 (Homo sapiens (Human))	BDBM50499489 (CHEMBL3741681) Show SMILES CN1C=C([C@@H](NC1=O)c1ccc(F)cc1)C(=O)Nc1cc(ccc1C)-n1ccccc1=O |r,c:2| Show InChI InChI=1S/C24H21FN4O3/c1-15-6-11-18(29-12-4-3-5-21(29)30)13-20(15)26-23(31)19-14-28(2)24(32)27-22(19)16-7-9-17(25)10-8-16/h3-14,22H,1-2H3,(H,26,31)(H,27,32)/t22-/m0/s1	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	22	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche, Inc. Curated by ChEMBL					Assay Description Antagonist activity at human P2X7R expressed in BzATP-stimulated human 1321N1 cells incubated for 20 mins followed by BzATP stimulation measured ever...				J Med Chem 58: 8413-26 (2015) Article DOI: 10.1021/acs.jmedchem.5b00365 BindingDB Entry DOI: 10.7270/Q2QZ2DZ2
					More data for this Ligand-Target Pair
Reverse transcriptase (Human immunodeficiency virus 1)	BDBM50482299 (CHEMBL1170387) Show SMILES Cc1cc(cc(C)c1Oc1ccnc(NC2CCN(Cc3ccc(cc3Cl)S(C)(=O)=O)CC2)n1)C#N Show InChI InChI=1S/C26H28ClN5O3S/c1-17-12-19(15-28)13-18(2)25(17)35-24-6-9-29-26(31-24)30-21-7-10-32(11-8-21)16-20-4-5-22(14-23(20)27)36(3,33)34/h4-6,9,12-14,21H,7-8,10-11,16H2,1-3H3,(H,29,30,31)	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	22	n/a	n/a	n/a	n/a	n/a	n/a
Roche Palo Alto LLC Curated by ChEMBL					Assay Description Inhibition of wild type HIV1 reverse transcriptase by SPA heteropolymeric assay				Bioorg Med Chem Lett 20: 4215-8 (2010) Article DOI: 10.1016/j.bmcl.2010.05.040 BindingDB Entry DOI: 10.7270/Q21Z478K
					More data for this Ligand-Target Pair
C-C chemokine receptor type 5 (Homo sapiens (Human))	BDBM50310743 ((S)-5-(4-(5-butyl-3-methyl-2-oxo-1-oxa-3,9-diazasp...) Show SMILES CCCC[C@H]1CN(C)C(=O)OC11CCN(CC1)C1(C)CCN(CC1)C(=O)c1c(C)cc(nc1C)C#N |r| Show InChI InChI=1S/C28H41N5O3/c1-6-7-8-22-19-31(5)26(35)36-28(22)11-15-33(16-12-28)27(4)9-13-32(14-10-27)25(34)24-20(2)17-23(18-29)30-21(24)3/h17,22H,6-16,19H2,1-5H3/t22-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	22	n/a	n/a	n/a	n/a	n/a	n/a
Roche Palo Alto LLC Curated by ChEMBL					Assay Description Displacement of [125I]RANTES from human CCR5 receptor cotransfected with Galphai6 in CHO cells				Bioorg Med Chem Lett 19: 5401-6 (2009) Article DOI: 10.1016/j.bmcl.2009.07.122 BindingDB Entry DOI: 10.7270/Q25H7GD5
					More data for this Ligand-Target Pair
Reverse transcriptase (Human immunodeficiency virus 1)	BDBM50482301 (CHEMBL1170591) Show SMILES Cc1cc(cc(C)c1Oc1nc(NC2CCN(Cc3cccc(c3)C#N)CC2)ncc1Br)C#N Show InChI InChI=1S/C26H25BrN6O/c1-17-10-21(14-29)11-18(2)24(17)34-25-23(27)15-30-26(32-25)31-22-6-8-33(9-7-22)16-20-5-3-4-19(12-20)13-28/h3-5,10-12,15,22H,6-9,16H2,1-2H3,(H,30,31,32)	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	23	n/a	n/a	n/a	n/a	n/a	n/a
Roche Palo Alto LLC Curated by ChEMBL					Assay Description Inhibition of wild type HIV1 reverse transcriptase by SPA heteropolymeric assay				Bioorg Med Chem Lett 20: 4215-8 (2010) Article DOI: 10.1016/j.bmcl.2010.05.040 BindingDB Entry DOI: 10.7270/Q21Z478K
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50505177 (CHEMBL4117175) Show SMILES Cn1nc(cc(Nc2ccc(cn2)C(=O)N2CCOCC2)c1=O)-c1cccc(c1CO)-n1ncc2cc(cc(F)c2c1=O)C(C)(C)C Show InChI InChI=1S/C34H34FN7O5/c1-34(2,3)22-14-21-18-37-42(33(46)30(21)25(35)15-22)28-7-5-6-23(24(28)19-43)26-16-27(32(45)40(4)39-26)38-29-9-8-20(17-36-29)31(44)41-10-12-47-13-11-41/h5-9,14-18,43H,10-13,19H2,1-4H3,(H,36,38)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	23	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Ltd. Curated by ChEMBL					Assay Description Inhibition of BTK in goat F(ab')2 anti-human IgM-stimulated human whole blood assessed as suppression of CD69 expression on B cells pretreated for 30...				Bioorg Med Chem Lett 29: 1074-1078 (2019) Article DOI: 10.1016/j.bmcl.2019.03.001 BindingDB Entry DOI: 10.7270/Q21G0QJM
					More data for this Ligand-Target Pair				3D Structure (crystal)
P2X purinoceptor 7 (Homo sapiens (Human))	BDBM50499506 (CHEMBL3741276) Show SMILES Cc1cc2cnn(CCO)c2cc1NC(=O)C1=CNC(=O)C[C@H]1c1ccc(F)cc1 |r,t:18| Show InChI InChI=1S/C22H21FN4O3/c1-13-8-15-11-25-27(6-7-28)20(15)10-19(13)26-22(30)18-12-24-21(29)9-17(18)14-2-4-16(23)5-3-14/h2-5,8,10-12,17,28H,6-7,9H2,1H3,(H,24,29)(H,26,30)/t17-/m0/s1	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	23	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche, Inc. Curated by ChEMBL					Assay Description Antagonist activity at human P2X7R expressed in BzATP-stimulated human 1321N1 cells incubated for 20 mins followed by BzATP stimulation measured ever...				J Med Chem 58: 8413-26 (2015) Article DOI: 10.1021/acs.jmedchem.5b00365 BindingDB Entry DOI: 10.7270/Q2QZ2DZ2
					More data for this Ligand-Target Pair
P2X purinoceptor 7 (Homo sapiens (Human))	BDBM50499490 (CHEMBL3741992) Show SMILES Cc1cc(Cl)c(OCCO)cc1NC(=O)C1=CNC(=O)C[C@H]1c1ccc(F)cc1 |r,t:16| Show InChI InChI=1S/C21H20ClFN2O4/c1-12-8-17(22)19(29-7-6-26)10-18(12)25-21(28)16-11-24-20(27)9-15(16)13-2-4-14(23)5-3-13/h2-5,8,10-11,15,26H,6-7,9H2,1H3,(H,24,27)(H,25,28)/t15-/m0/s1	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	23	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche, Inc. Curated by ChEMBL					Assay Description Antagonist activity at human P2X7R expressed in BzATP-stimulated human 1321N1 cells incubated for 20 mins followed by BzATP stimulation measured ever...				J Med Chem 58: 8413-26 (2015) Article DOI: 10.1021/acs.jmedchem.5b00365 BindingDB Entry DOI: 10.7270/Q2QZ2DZ2
					More data for this Ligand-Target Pair
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 Article PubMed	n/a	n/a	24	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Ltd. Curated by ChEMBL					Assay Description Inhibition of BTK in goat F(ab')2 anti-human IgM-stimulated human whole blood assessed as suppression of CD69 expression on B cells pretreated for 30...				Bioorg Med Chem Lett 29: 1074-1078 (2019) Article DOI: 10.1016/j.bmcl.2019.03.001 BindingDB Entry DOI: 10.7270/Q21G0QJM
					More data for this Ligand-Target Pair				3D Structure (crystal)
C-C chemokine receptor type 5 (Homo sapiens (Human))	BDBM50310742 ((+/-)-5-(4-(5-butyl-2-oxo-3-((tetrahydro-2H-pyran-...) Show SMILES CCCCC1CN(CC2CCOCC2)C(=O)OC11CCN(CC1)C1(C)CCN(CC1)C(=O)c1c(C)cc(nc1C)C#N Show InChI InChI=1S/C33H49N5O4/c1-5-6-7-27-23-37(22-26-8-18-41-19-9-26)31(40)42-33(27)12-16-38(17-13-33)32(4)10-14-36(15-11-32)30(39)29-24(2)20-28(21-34)35-25(29)3/h20,26-27H,5-19,22-23H2,1-4H3	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	24	n/a	n/a	n/a	n/a	n/a	n/a
Roche Palo Alto LLC Curated by ChEMBL					Assay Description Displacement of [125I]RANTES from human CCR5 receptor cotransfected with Galphai6 in CHO cells				Bioorg Med Chem Lett 19: 5401-6 (2009) Article DOI: 10.1016/j.bmcl.2009.07.122 BindingDB Entry DOI: 10.7270/Q25H7GD5
					More data for this Ligand-Target Pair
C-C chemokine receptor type 5 (Homo sapiens (Human))	BDBM50310727 (4-butyl-8-(1-(2,6-dimethylbenzoyl)piperidin-4-yl)-...) Show SMILES CCCCC1N(CC2CCOCC2)C(=O)OC11CCN(CC1)C1CCN(CC1)C(=O)c1c(C)cccc1C Show InChI InChI=1S/C31H47N3O4/c1-4-5-9-27-31(38-30(36)34(27)22-25-12-20-37-21-13-25)14-18-32(19-15-31)26-10-16-33(17-11-26)29(35)28-23(2)7-6-8-24(28)3/h6-8,25-27H,4-5,9-22H2,1-3H3	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	24	n/a	n/a	n/a	n/a	n/a	n/a
Roche Palo Alto LLC Curated by ChEMBL					Assay Description Displacement of [125I]RANTES from human CCR5 receptor cotransfected with Galphai6 in CHO cells				Bioorg Med Chem Lett 19: 5401-6 (2009) Article DOI: 10.1016/j.bmcl.2009.07.122 BindingDB Entry DOI: 10.7270/Q25H7GD5
					More data for this Ligand-Target Pair
Reverse transcriptase protein (Human immunodeficiency virus 1)	BDBM50482310 (CHEMBL1170006) Show SMILES Cc1cc(cc(C)c1Oc1ccnc(NC2CCN(Cc3ccc(cc3Cl)S(N)(=O)=O)CC2)n1)C#N Show InChI InChI=1S/C25H27ClN6O3S/c1-16-11-18(14-27)12-17(2)24(16)35-23-5-8-29-25(31-23)30-20-6-9-32(10-7-20)15-19-3-4-21(13-22(19)26)36(28,33)34/h3-5,8,11-13,20H,6-7,9-10,15H2,1-2H3,(H2,28,33,34)(H,29,30,31)	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	25	n/a	n/a	n/a	n/a	n/a	n/a
Roche Palo Alto LLC Curated by ChEMBL					Assay Description Inhibition of HIV1 reverse transcriptase K103N/Y181C double mutant by SPA heteropolymeric assay				Bioorg Med Chem Lett 20: 4215-8 (2010) Article DOI: 10.1016/j.bmcl.2010.05.040 BindingDB Entry DOI: 10.7270/Q21Z478K
					More data for this Ligand-Target Pair

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