Compile Data Set for Download or QSAR

Found 192 hits with Last Name = 'robertson' and Initial = 'n'   

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
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50382990 (CHEMBL1800358) Show SMILES CN1CCN(CC1)C(=O)c1cccc(c1)-c1nc(N)nc(n1)-c1ccccc1O Show InChI InChI=1S/C21H22N6O2/c1-26-9-11-27(12-10-26)20(29)15-6-4-5-14(13-15)18-23-19(25-21(22)24-18)16-7-2-3-8-17(16)28/h2-8,13,28H,9-12H2,1H3,(H2,22,23,24,25)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Heptares Therapeutics Limited Curated by ChEMBL					Assay Description Displacement of [3H]ZM241385 from stabilized human adenosine receptor A2a expressed in HEK293 cells followed by receptor capturing on Biocore chips b...				J Med Chem 54: 4312-23 (2011) Article DOI: 10.1021/jm2003798 BindingDB Entry DOI: 10.7270/Q2N29Z6W
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50382990 (CHEMBL1800358) Show SMILES CN1CCN(CC1)C(=O)c1cccc(c1)-c1nc(N)nc(n1)-c1ccccc1O Show InChI InChI=1S/C21H22N6O2/c1-26-9-11-27(12-10-26)20(29)15-6-4-5-14(13-15)18-23-19(25-21(22)24-18)16-7-2-3-8-17(16)28/h2-8,13,28H,9-12H2,1H3,(H2,22,23,24,25)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	1.02	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Heptares Therapeutics Limited Curated by ChEMBL					Assay Description Displacement of [3H]ZM241385 from human A2A receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting				J Med Chem 55: 1904-9 (2012) Article DOI: 10.1021/jm201455y BindingDB Entry DOI: 10.7270/Q2N87BTT
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50202986 (2-furan-2-yl-7-(2-{4-[4-(2-methoxy-ethoxy)-phenyl]...) Show SMILES COCCOc1ccc(cc1)N1CCN(CCn2ncc3c2nc(N)n2nc(nc32)-c2ccco2)CC1 Show InChI InChI=1S/C25H29N9O3/c1-35-15-16-36-19-6-4-18(5-7-19)32-11-8-31(9-12-32)10-13-33-23-20(17-27-33)24-28-22(21-3-2-14-37-21)30-34(24)25(26)29-23/h2-7,14,17H,8-13,15-16H2,1H3,(H2,26,29)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	1.58	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Heptares Therapeutics Limited Curated by ChEMBL					Assay Description Displacement of [3H]ZM241385 from stabilized human adenosine receptor A2a expressed in HEK293 cells followed by receptor capturing on Biocore chips b...				J Med Chem 54: 4312-23 (2011) Article DOI: 10.1021/jm2003798 BindingDB Entry DOI: 10.7270/Q2N29Z6W
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50382986 (CHEMBL2030690) Show SMILES COC1CCN(CC1)c1cccc(c1)-c1nc(N)nc(n1)-c1ccccc1O Show InChI InChI=1S/C21H23N5O2/c1-28-16-9-11-26(12-10-16)15-6-4-5-14(13-15)19-23-20(25-21(22)24-19)17-7-2-3-8-18(17)27/h2-8,13,16,27H,9-12H2,1H3,(H2,22,23,24,25)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	1.58	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Heptares Therapeutics Limited Curated by ChEMBL					Assay Description Displacement of [3H]ZM241385 from human A2A receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting				J Med Chem 55: 1904-9 (2012) Article DOI: 10.1021/jm201455y BindingDB Entry DOI: 10.7270/Q2N87BTT
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM21190 (4-(2-{[5-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-...) Show SMILES Nc1nc(NCCc2ccc(O)cc2)nc2nc(nn12)-c1ccco1 Show InChI InChI=1S/C16H15N7O2/c17-14-20-15(18-8-7-10-3-5-11(24)6-4-10)21-16-19-13(22-23(14)16)12-2-1-9-25-12/h1-6,9,24H,7-8H2,(H3,17,18,19,20,21,22)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	2	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Heptares Therapeutics Limited Curated by ChEMBL					Assay Description Displacement of [3H]ZM241385 from stabilized human adenosine receptor A2a expressed in HEK293 cells followed by receptor capturing on Biocore chips b...				J Med Chem 54: 4312-23 (2011) Article DOI: 10.1021/jm2003798 BindingDB Entry DOI: 10.7270/Q2N29Z6W
					More data for this Ligand-Target Pair				3D Structure (crystal)
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50382984 (CHEMBL2030687) Show SMILES CCCc1cc2c(cc1OC(C)=O)occ(-c1nc(C)cs1)c2=O Show InChI InChI=1S/C18H17NO4S/c1-4-5-12-6-13-16(7-15(12)23-11(3)20)22-8-14(17(13)21)18-19-10(2)9-24-18/h6-9H,4-5H2,1-3H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	3.09	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Heptares Therapeutics Limited Curated by ChEMBL					Assay Description Displacement of [3H]ZM241385 from human A2A receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting				J Med Chem 55: 1904-9 (2012) Article DOI: 10.1021/jm201455y BindingDB Entry DOI: 10.7270/Q2N87BTT
					More data for this Ligand-Target Pair				3D Structure (crystal)
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50382975 (CHEMBL2030679) Show SMILES Cc1ccsc1\C=C\c1nc(N)nc(n1)-c1ccccc1O Show InChI InChI=1S/C16H14N4OS/c1-10-8-9-22-13(10)6-7-14-18-15(20-16(17)19-14)11-4-2-3-5-12(11)21/h2-9,21H,1H3,(H2,17,18,19,20)/b7-6+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem	Article PubMed	3.47	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Heptares Therapeutics Limited Curated by ChEMBL					Assay Description Displacement of [3H]ZM241385 from human A2A receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting				J Med Chem 55: 1904-9 (2012) Article DOI: 10.1021/jm201455y BindingDB Entry DOI: 10.7270/Q2N87BTT
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50382985 (CHEMBL2030689) Show SMILES CC(C)c1nc(N)nc(n1)-c1ccccc1O Show InChI InChI=1S/C12H14N4O/c1-7(2)10-14-11(16-12(13)15-10)8-5-3-4-6-9(8)17/h3-7,17H,1-2H3,(H2,13,14,15,16)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	12.3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Heptares Therapeutics Limited Curated by ChEMBL					Assay Description Displacement of [3H]ZM241385 from human A2A receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting				J Med Chem 55: 1904-9 (2012) Article DOI: 10.1021/jm201455y BindingDB Entry DOI: 10.7270/Q2N87BTT
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50418842 (CHEMBL1800357) Show SMILES Nc1nc(nc(n1)-c1ccccc1O)N1Cc2ccc(F)cc2C1 Show InChI InChI=1S/C17H14FN5O/c18-12-6-5-10-8-23(9-11(10)7-12)17-21-15(20-16(19)22-17)13-3-1-2-4-14(13)24/h1-7,24H,8-9H2,(H2,19,20,21,22)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	12.6	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Heptares Therapeutics Limited Curated by ChEMBL					Assay Description Displacement of [3H]ZM241385 from stabilized human adenosine receptor A2a expressed in HEK293 cells followed by receptor capturing on Biocore chips b...				J Med Chem 54: 4312-23 (2011) Article DOI: 10.1021/jm2003798 BindingDB Entry DOI: 10.7270/Q2N29Z6W
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50382987 (CHEMBL2030688) Show SMILES CCc1cc2c(cc1OCC(=O)OC(C)C)occ(-c1nc(C)cs1)c2=O Show InChI InChI=1S/C20H21NO5S/c1-5-13-6-14-17(7-16(13)25-9-18(22)26-11(2)3)24-8-15(19(14)23)20-21-12(4)10-27-20/h6-8,10-11H,5,9H2,1-4H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	15.1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Heptares Therapeutics Limited Curated by ChEMBL					Assay Description Displacement of [3H]ZM241385 from human A2A receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting				J Med Chem 55: 1904-9 (2012) Article DOI: 10.1021/jm201455y BindingDB Entry DOI: 10.7270/Q2N87BTT
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50207816 (CHEMBL273094 | N-(2-Amino-ethyl)-2-[4-(2,6-dioxo-1...) Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1ccc(OCC(=O)NCCN)cc1 Show InChI InChI=1S/C21H28N6O4/c1-3-11-26-19-17(20(29)27(12-4-2)21(26)30)24-18(25-19)14-5-7-15(8-6-14)31-13-16(28)23-10-9-22/h5-8H,3-4,9-13,22H2,1-2H3,(H,23,28)(H,24,25)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	25.1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Heptares Therapeutics Limited Curated by ChEMBL					Assay Description Displacement of [3H]ZM241385 from stabilized human adenosine receptor A2a expressed in HEK293 cells followed by receptor capturing on Biocore chips b...				J Med Chem 54: 4312-23 (2011) Article DOI: 10.1021/jm2003798 BindingDB Entry DOI: 10.7270/Q2N29Z6W
					More data for this Ligand-Target Pair				3D Structure (crystal)
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50382983 (CHEMBL2030686) Show SMILES CC(=O)Oc1cc(C)c2c(c1)occ(-c1nc(C)cs1)c2=O Show InChI InChI=1S/C16H13NO4S/c1-8-4-11(21-10(3)18)5-13-14(8)15(19)12(6-20-13)16-17-9(2)7-22-16/h4-7H,1-3H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	33.9	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Heptares Therapeutics Limited Curated by ChEMBL					Assay Description Displacement of [3H]ZM241385 from human A2A receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting				J Med Chem 55: 1904-9 (2012) Article DOI: 10.1021/jm201455y BindingDB Entry DOI: 10.7270/Q2N87BTT
					More data for this Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit alpha (Homo sapiens (Human))	BDBM50257823 (CHEMBL4089551) Show SMILES Nc1nc(-c2ccc(cc2)S(N)(=O)=O)c2c(c[nH]c2n1)C#N Show InChI InChI=1S/C13H10N6O2S/c14-5-8-6-17-12-10(8)11(18-13(15)19-12)7-1-3-9(4-2-7)22(16,20)21/h1-4,6H,(H2,16,20,21)(H3,15,17,18,19)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	80	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Strathclyde Institute of Pharmacy and Biomedical Sciences, University of Strathclyde , 161 Cathedral Street, Glasgow G4 0NR, Scotland, United Kingdom. Curated by ChEMBL					Assay Description Inhibition of recombinant human N-terminal GST-tagged IKKalpha (1 to 745 residues) expressed in baculovirus expression system using biotinylated IkBa...				J Med Chem 60: 7043-7066 (2017) Article DOI: 10.1021/acs.jmedchem.7b00484 BindingDB Entry DOI: 10.7270/Q2M90C4N
					More data for this Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta (Homo sapiens (Human))	BDBM50257884 (CHEMBL4065551) Show SMILES CS(=O)(=O)Nc1ccc(cc1)-c1nc(N)nc2[nH]cc(C#N)c12 Show InChI InChI=1S/C14H12N6O2S/c1-23(21,22)20-10-4-2-8(3-5-10)12-11-9(6-15)7-17-13(11)19-14(16)18-12/h2-5,7,20H,1H3,(H3,16,17,18,19)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Strathclyde Institute of Pharmacy and Biomedical Sciences, University of Strathclyde , 161 Cathedral Street, Glasgow G4 0NR, Scotland, United Kingdom. Curated by ChEMBL					Assay Description Inhibition of recombinant full length human IKKbeta expressed in baculovirus infected sf9 insect cells using biotinylated IkBalpha as substrate after...				J Med Chem 60: 7043-7066 (2017) Article DOI: 10.1021/acs.jmedchem.7b00484 BindingDB Entry DOI: 10.7270/Q2M90C4N
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50176050 (8-(3,4-dimethoxystyryl)-1,3-diethyl-7-methyl-1H-pu...) Show SMILES CCn1c2nc(\C=C\c3ccc(OC)c(OC)c3)n(C)c2c(=O)n(CC)c1=O Show InChI InChI=1S/C20H24N4O4/c1-6-23-18-17(19(25)24(7-2)20(23)26)22(3)16(21-18)11-9-13-8-10-14(27-4)15(12-13)28-5/h8-12H,6-7H2,1-5H3/b11-9+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Heptares Therapeutics Limited Curated by ChEMBL					Assay Description Displacement of [3H]ZM241385 from stabilized human adenosine receptor A2a expressed in HEK293 cells followed by receptor capturing on Biocore chips b...				J Med Chem 54: 4312-23 (2011) Article DOI: 10.1021/jm2003798 BindingDB Entry DOI: 10.7270/Q2N29Z6W
					More data for this Ligand-Target Pair				3D Structure (crystal)
Inhibitor of nuclear factor kappa-B kinase subunit beta (Homo sapiens (Human))	BDBM50257927 (CHEMBL4061406) Show SMILES CS(=O)(=O)c1ccc(cc1)-c1nc(N)nc2[nH]cc(C#N)c12 Show InChI InChI=1S/C14H11N5O2S/c1-22(20,21)10-4-2-8(3-5-10)12-11-9(6-15)7-17-13(11)19-14(16)18-12/h2-5,7H,1H3,(H3,16,17,18,19)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Strathclyde Institute of Pharmacy and Biomedical Sciences, University of Strathclyde , 161 Cathedral Street, Glasgow G4 0NR, Scotland, United Kingdom. Curated by ChEMBL					Assay Description Inhibition of recombinant full length human IKKbeta expressed in baculovirus infected sf9 insect cells using biotinylated IkBalpha as substrate after...				J Med Chem 60: 7043-7066 (2017) Article DOI: 10.1021/acs.jmedchem.7b00484 BindingDB Entry DOI: 10.7270/Q2M90C4N
					More data for this Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta (Homo sapiens (Human))	BDBM50257824 (CHEMBL4074174) Show SMILES CNS(=O)(=O)c1ccc(cc1)-c1nc(N)nc2[nH]cc(C#N)c12 Show InChI InChI=1S/C14H12N6O2S/c1-17-23(21,22)10-4-2-8(3-5-10)12-11-9(6-15)7-18-13(11)20-14(16)19-12/h2-5,7,17H,1H3,(H3,16,18,19,20)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	400	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Strathclyde Institute of Pharmacy and Biomedical Sciences, University of Strathclyde , 161 Cathedral Street, Glasgow G4 0NR, Scotland, United Kingdom. Curated by ChEMBL					Assay Description Inhibition of recombinant full length human IKKbeta expressed in baculovirus infected sf9 insect cells using biotinylated IkBalpha as substrate after...				J Med Chem 60: 7043-7066 (2017) Article DOI: 10.1021/acs.jmedchem.7b00484 BindingDB Entry DOI: 10.7270/Q2M90C4N
					More data for this Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta (Homo sapiens (Human))	BDBM50257859 (CHEMBL4096206) Show SMILES Nc1nc(-c2ccc(cc2)S(N)(=O)=O)c2cc[nH]c2n1 Show InChI InChI=1S/C12H11N5O2S/c13-12-16-10(9-5-6-15-11(9)17-12)7-1-3-8(4-2-7)20(14,18)19/h1-6H,(H2,14,18,19)(H3,13,15,16,17)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	610	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Strathclyde Institute of Pharmacy and Biomedical Sciences, University of Strathclyde , 161 Cathedral Street, Glasgow G4 0NR, Scotland, United Kingdom. Curated by ChEMBL					Assay Description Inhibition of recombinant full length human IKKbeta expressed in baculovirus infected sf9 insect cells using biotinylated IkBalpha as substrate after...				J Med Chem 60: 7043-7066 (2017) Article DOI: 10.1021/acs.jmedchem.7b00484 BindingDB Entry DOI: 10.7270/Q2M90C4N
					More data for this Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit alpha (Homo sapiens (Human))	BDBM50257822 (CHEMBL4088616) Show SMILES Nc1nc(-c2ccc(CO)cc2)c2c(c[nH]c2n1)C#N Show InChI InChI=1S/C14H11N5O/c15-5-10-6-17-13-11(10)12(18-14(16)19-13)9-3-1-8(7-20)2-4-9/h1-4,6,20H,7H2,(H3,16,17,18,19)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	650	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Strathclyde Institute of Pharmacy and Biomedical Sciences, University of Strathclyde , 161 Cathedral Street, Glasgow G4 0NR, Scotland, United Kingdom. Curated by ChEMBL					Assay Description Inhibition of IKKalpha in human U2OS cells assessed as decrease in FCS induced p100 phosphorylation at ser866/870 residues preincubated for 1 hr foll...				J Med Chem 60: 7043-7066 (2017) Article DOI: 10.1021/acs.jmedchem.7b00484 BindingDB Entry DOI: 10.7270/Q2M90C4N
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50382977 (CHEMBL1444408) Show SMILES CSc1nc2nc3CCN(Cc4ccccc4)Cc3c(=O)n2[nH]1 Show InChI InChI=1S/C16H17N5OS/c1-23-16-18-15-17-13-7-8-20(9-11-5-3-2-4-6-11)10-12(13)14(22)21(15)19-16/h2-6H,7-10H2,1H3,(H,17,18,19)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	708	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Heptares Therapeutics Limited Curated by ChEMBL					Assay Description Displacement of [3H]ZM241385 from human A2A receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting				J Med Chem 55: 1904-9 (2012) Article DOI: 10.1021/jm201455y BindingDB Entry DOI: 10.7270/Q2N87BTT
					More data for this Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit alpha (Homo sapiens (Human))	BDBM50257925 (CHEMBL4086169) Show SMILES Nc1nc(N[C@@H]2C[C@H](O)[C@@H](O)[C@H]2O)c2c(c[nH]c2n1)C#N |r| Show InChI InChI=1S/C12H14N6O3/c13-2-4-3-15-10-7(4)11(18-12(14)17-10)16-5-1-6(19)9(21)8(5)20/h3,5-6,8-9,19-21H,1H2,(H4,14,15,16,17,18)/t5-,6+,8+,9-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents	Article PubMed	800	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Strathclyde Institute of Pharmacy and Biomedical Sciences, University of Strathclyde , 161 Cathedral Street, Glasgow G4 0NR, Scotland, United Kingdom. Curated by ChEMBL					Assay Description Inhibition of IKKalpha in human U2OS cells assessed as decrease in FCS induced p100 phosphorylation at ser866/870 residues preincubated for 1 hr foll...				J Med Chem 60: 7043-7066 (2017) Article DOI: 10.1021/acs.jmedchem.7b00484 BindingDB Entry DOI: 10.7270/Q2M90C4N
					More data for this Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta (Homo sapiens (Human))	BDBM50257823 (CHEMBL4089551) Show SMILES Nc1nc(-c2ccc(cc2)S(N)(=O)=O)c2c(c[nH]c2n1)C#N Show InChI InChI=1S/C13H10N6O2S/c14-5-8-6-17-12-10(8)11(18-13(15)19-12)7-1-3-9(4-2-7)22(16,20)21/h1-4,6H,(H2,16,20,21)(H3,15,17,18,19)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Strathclyde Institute of Pharmacy and Biomedical Sciences, University of Strathclyde , 161 Cathedral Street, Glasgow G4 0NR, Scotland, United Kingdom. Curated by ChEMBL					Assay Description Inhibition of recombinant full length human IKKbeta expressed in baculovirus infected sf9 insect cells using biotinylated IkBalpha as substrate after...				J Med Chem 60: 7043-7066 (2017) Article DOI: 10.1021/acs.jmedchem.7b00484 BindingDB Entry DOI: 10.7270/Q2M90C4N
					More data for this Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit alpha (Homo sapiens (Human))	BDBM50257818 (CHEMBL4096327) Show SMILES Nc1nc(N[C@@H]2CC[C@@H](O)[C@H]2O)c2c(c[nH]c2n1)C#N |r| Show InChI InChI=1S/C12H14N6O2/c13-3-5-4-15-10-8(5)11(18-12(14)17-10)16-6-1-2-7(19)9(6)20/h4,6-7,9,19-20H,1-2H2,(H4,14,15,16,17,18)/t6-,7-,9+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents	Article PubMed	1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Strathclyde Institute of Pharmacy and Biomedical Sciences, University of Strathclyde , 161 Cathedral Street, Glasgow G4 0NR, Scotland, United Kingdom. Curated by ChEMBL					Assay Description Inhibition of IKKalpha in human U2OS cells assessed as decrease in FCS induced p100 phosphorylation at ser866/870 residues preincubated for 1 hr foll...				J Med Chem 60: 7043-7066 (2017) Article DOI: 10.1021/acs.jmedchem.7b00484 BindingDB Entry DOI: 10.7270/Q2M90C4N
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50382980 (CHEMBL2030682) Show SMILES COCCN1C(c2c(n[nH]c2C1=O)-c1ccccc1O)c1ccc(F)cc1 Show InChI InChI=1S/C20H18FN3O3/c1-27-11-10-24-19(12-6-8-13(21)9-7-12)16-17(22-23-18(16)20(24)26)14-4-2-3-5-15(14)25/h2-9,19,25H,10-11H2,1H3,(H,22,23)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.23E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Heptares Therapeutics Limited Curated by ChEMBL					Assay Description Displacement of [3H]ZM241385 from human A2A receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting				J Med Chem 55: 1904-9 (2012) Article DOI: 10.1021/jm201455y BindingDB Entry DOI: 10.7270/Q2N87BTT
					More data for this Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit alpha (Homo sapiens (Human))	BDBM50257884 (CHEMBL4065551) Show SMILES CS(=O)(=O)Nc1ccc(cc1)-c1nc(N)nc2[nH]cc(C#N)c12 Show InChI InChI=1S/C14H12N6O2S/c1-23(21,22)20-10-4-2-8(3-5-10)12-11-9(6-15)7-17-13(11)19-14(16)18-12/h2-5,7,20H,1H3,(H3,16,17,18,19)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	1.40E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Strathclyde Institute of Pharmacy and Biomedical Sciences, University of Strathclyde , 161 Cathedral Street, Glasgow G4 0NR, Scotland, United Kingdom. Curated by ChEMBL					Assay Description Inhibition of IKKalpha in human U2OS cells assessed as decrease in FCS induced p100 phosphorylation at ser866/870 residues preincubated for 1 hr foll...				J Med Chem 60: 7043-7066 (2017) Article DOI: 10.1021/acs.jmedchem.7b00484 BindingDB Entry DOI: 10.7270/Q2M90C4N
					More data for this Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta (Homo sapiens (Human))	BDBM50257825 (CHEMBL4100931) Show SMILES Cc1ccc(NS(=O)(=O)c2ccc(cc2)-c2nc(N)nc3[nH]cc(C#N)c23)cc1 Show InChI InChI=1S/C20H16N6O2S/c1-12-2-6-15(7-3-12)26-29(27,28)16-8-4-13(5-9-16)18-17-14(10-21)11-23-19(17)25-20(22)24-18/h2-9,11,26H,1H3,(H3,22,23,24,25)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	1.40E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Strathclyde Institute of Pharmacy and Biomedical Sciences, University of Strathclyde , 161 Cathedral Street, Glasgow G4 0NR, Scotland, United Kingdom. Curated by ChEMBL					Assay Description Inhibition of recombinant full length human IKKbeta expressed in baculovirus infected sf9 insect cells using biotinylated IkBalpha as substrate after...				J Med Chem 60: 7043-7066 (2017) Article DOI: 10.1021/acs.jmedchem.7b00484 BindingDB Entry DOI: 10.7270/Q2M90C4N
					More data for this Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit alpha (Homo sapiens (Human))	BDBM50257863 (CHEMBL4068933) Show SMILES NS(=O)(=O)c1ccc(cc1)-c1ncnc2[nH]ccc12 Show InChI InChI=1S/C12H10N4O2S/c13-19(17,18)9-3-1-8(2-4-9)11-10-5-6-14-12(10)16-7-15-11/h1-7H,(H2,13,17,18)(H,14,15,16)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	1.50E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Strathclyde Institute of Pharmacy and Biomedical Sciences, University of Strathclyde , 161 Cathedral Street, Glasgow G4 0NR, Scotland, United Kingdom. Curated by ChEMBL					Assay Description Inhibition of IKKalpha in human U2OS cells assessed as decrease in FCS induced p100 phosphorylation at ser866/870 residues preincubated for 1 hr foll...				J Med Chem 60: 7043-7066 (2017) Article DOI: 10.1021/acs.jmedchem.7b00484 BindingDB Entry DOI: 10.7270/Q2M90C4N
					More data for this Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit alpha (Homo sapiens (Human))	BDBM50257820 (CHEMBL4104970) Show SMILES Nc1nc(-c2ccc(O)cc2)c2c(c[nH]c2n1)C#N Show InChI InChI=1S/C13H9N5O/c14-5-8-6-16-12-10(8)11(17-13(15)18-12)7-1-3-9(19)4-2-7/h1-4,6,19H,(H3,15,16,17,18)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	1.60E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Strathclyde Institute of Pharmacy and Biomedical Sciences, University of Strathclyde , 161 Cathedral Street, Glasgow G4 0NR, Scotland, United Kingdom. Curated by ChEMBL					Assay Description Inhibition of IKKalpha in human U2OS cells assessed as decrease in FCS induced p100 phosphorylation at ser866/870 residues preincubated for 1 hr foll...				J Med Chem 60: 7043-7066 (2017) Article DOI: 10.1021/acs.jmedchem.7b00484 BindingDB Entry DOI: 10.7270/Q2M90C4N
					More data for this Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit alpha (Homo sapiens (Human))	BDBM50257903 (CHEMBL4064103) Show SMILES Nc1nc(NCCO)c2c(c[nH]c2n1)C#N Show InChI InChI=1S/C9H10N6O/c10-3-5-4-13-8-6(5)7(12-1-2-16)14-9(11)15-8/h4,16H,1-2H2,(H4,11,12,13,14,15)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	1.60E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Strathclyde Institute of Pharmacy and Biomedical Sciences, University of Strathclyde , 161 Cathedral Street, Glasgow G4 0NR, Scotland, United Kingdom. Curated by ChEMBL					Assay Description Inhibition of IKKalpha in human U2OS cells assessed as decrease in FCS induced p100 phosphorylation at ser866/870 residues preincubated for 1 hr foll...				J Med Chem 60: 7043-7066 (2017) Article DOI: 10.1021/acs.jmedchem.7b00484 BindingDB Entry DOI: 10.7270/Q2M90C4N
					More data for this Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit alpha (Homo sapiens (Human))	BDBM50257824 (CHEMBL4074174) Show SMILES CNS(=O)(=O)c1ccc(cc1)-c1nc(N)nc2[nH]cc(C#N)c12 Show InChI InChI=1S/C14H12N6O2S/c1-17-23(21,22)10-4-2-8(3-5-10)12-11-9(6-15)7-18-13(11)20-14(16)19-12/h2-5,7,17H,1H3,(H3,16,18,19,20)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	1.70E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Strathclyde Institute of Pharmacy and Biomedical Sciences, University of Strathclyde , 161 Cathedral Street, Glasgow G4 0NR, Scotland, United Kingdom. Curated by ChEMBL					Assay Description Inhibition of IKKalpha in human U2OS cells assessed as decrease in FCS induced p100 phosphorylation at ser866/870 residues preincubated for 1 hr foll...				J Med Chem 60: 7043-7066 (2017) Article DOI: 10.1021/acs.jmedchem.7b00484 BindingDB Entry DOI: 10.7270/Q2M90C4N
					More data for this Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit alpha (Homo sapiens (Human))	BDBM50257819 (CHEMBL4104076) Show SMILES Nc1nc(-c2ccccc2)c2c(c[nH]c2n1)C#N Show InChI InChI=1S/C13H9N5/c14-6-9-7-16-12-10(9)11(17-13(15)18-12)8-4-2-1-3-5-8/h1-5,7H,(H3,15,16,17,18)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents	Article PubMed	1.70E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Strathclyde Institute of Pharmacy and Biomedical Sciences, University of Strathclyde , 161 Cathedral Street, Glasgow G4 0NR, Scotland, United Kingdom. Curated by ChEMBL					Assay Description Inhibition of IKKalpha in human U2OS cells assessed as decrease in FCS induced p100 phosphorylation at ser866/870 residues preincubated for 1 hr foll...				J Med Chem 60: 7043-7066 (2017) Article DOI: 10.1021/acs.jmedchem.7b00484 BindingDB Entry DOI: 10.7270/Q2M90C4N
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM52091 (4-(4-hydroxy-2-methyl-5-propan-2-ylanilino)-5H-1,3...) Show SMILES CC(C)c1cc(Nc2csc(=O)[nH]2)c(C)cc1O Show InChI InChI=1S/C13H16N2O2S/c1-7(2)9-5-10(8(3)4-11(9)16)14-12-6-18-13(17)15-12/h4-7,14,16H,1-3H3,(H,15,17)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.78E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Heptares Therapeutics Limited Curated by ChEMBL					Assay Description Displacement of [3H]ZM241385 from human A2A receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting				J Med Chem 55: 1904-9 (2012) Article DOI: 10.1021/jm201455y BindingDB Entry DOI: 10.7270/Q2N87BTT
					More data for this Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit alpha (Homo sapiens (Human))	BDBM50257888 (CHEMBL4084097) Show SMILES Nc1nc(NC2CCCCC2)c2c(c[nH]c2n1)C#N Show InChI InChI=1S/C13H16N6/c14-6-8-7-16-11-10(8)12(19-13(15)18-11)17-9-4-2-1-3-5-9/h7,9H,1-5H2,(H4,15,16,17,18,19)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	1.80E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Strathclyde Institute of Pharmacy and Biomedical Sciences, University of Strathclyde , 161 Cathedral Street, Glasgow G4 0NR, Scotland, United Kingdom. Curated by ChEMBL					Assay Description Inhibition of IKKalpha in human U2OS cells assessed as decrease in FCS induced p100 phosphorylation at ser866/870 residues preincubated for 1 hr foll...				J Med Chem 60: 7043-7066 (2017) Article DOI: 10.1021/acs.jmedchem.7b00484 BindingDB Entry DOI: 10.7270/Q2M90C4N
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50382989 (CHEMBL2030684) Show SMILES CC1CC(c2ccccc2)n2nc(nc2N1)-n1c(O)c2CC=CCc2c1O |c:24| Show InChI InChI=1S/C20H21N5O2/c1-12-11-16(13-7-3-2-4-8-13)25-19(21-12)22-20(23-25)24-17(26)14-9-5-6-10-15(14)18(24)27/h2-8,12,16,26-27H,9-11H2,1H3,(H,21,22,23)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	2.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Heptares Therapeutics Limited Curated by ChEMBL					Assay Description Displacement of [3H]ZM241385 from human A2A receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting				J Med Chem 55: 1904-9 (2012) Article DOI: 10.1021/jm201455y BindingDB Entry DOI: 10.7270/Q2N87BTT
					More data for this Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit alpha (Homo sapiens (Human))	BDBM50257885 (CHEMBL4066605) Show SMILES Nc1nc(-c2ccccc2F)c2c(c[nH]c2n1)C#N Show InChI InChI=1S/C13H8FN5/c14-9-4-2-1-3-8(9)11-10-7(5-15)6-17-12(10)19-13(16)18-11/h1-4,6H,(H3,16,17,18,19)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	2.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Strathclyde Institute of Pharmacy and Biomedical Sciences, University of Strathclyde , 161 Cathedral Street, Glasgow G4 0NR, Scotland, United Kingdom. Curated by ChEMBL					Assay Description Inhibition of IKKalpha in human U2OS cells assessed as decrease in FCS induced p100 phosphorylation at ser866/870 residues preincubated for 1 hr foll...				J Med Chem 60: 7043-7066 (2017) Article DOI: 10.1021/acs.jmedchem.7b00484 BindingDB Entry DOI: 10.7270/Q2M90C4N
					More data for this Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit alpha (Homo sapiens (Human))	BDBM50257816 (CHEMBL4059744) Show SMILES Nc1nc(N[C@H]2CC[C@H](O)CC2)c2c(c[nH]c2n1)C#N |r,wU:5.4,wD:8.8,(53.68,-39.68,;55.01,-38.91,;55.02,-37.37,;56.34,-36.6,;56.34,-35.07,;55.08,-34.16,;53.68,-34.81,;52.43,-33.9,;52.58,-32.36,;51.34,-31.46,;53.99,-31.73,;55.24,-32.63,;57.68,-37.37,;59.14,-36.88,;60.05,-38.12,;59.15,-39.37,;57.68,-38.91,;56.35,-39.68,;59.6,-35.42,;60.07,-33.96,)| Show InChI InChI=1S/C13H16N6O/c14-5-7-6-16-11-10(7)12(19-13(15)18-11)17-8-1-3-9(20)4-2-8/h6,8-9,20H,1-4H2,(H4,15,16,17,18,19)/t8-,9-	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	2.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Strathclyde Institute of Pharmacy and Biomedical Sciences, University of Strathclyde , 161 Cathedral Street, Glasgow G4 0NR, Scotland, United Kingdom. Curated by ChEMBL					Assay Description Inhibition of IKKalpha in human U2OS cells assessed as decrease in FCS induced p100 phosphorylation at ser866/870 residues preincubated for 1 hr foll...				J Med Chem 60: 7043-7066 (2017) Article DOI: 10.1021/acs.jmedchem.7b00484 BindingDB Entry DOI: 10.7270/Q2M90C4N
					More data for this Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit alpha (Homo sapiens (Human))	BDBM50257886 (CHEMBL4088484) Show SMILES NS(=O)(=O)c1ccc(cc1)-c1ncnc2[nH]cc(C#N)c12 Show InChI InChI=1S/C13H9N5O2S/c14-5-9-6-16-13-11(9)12(17-7-18-13)8-1-3-10(4-2-8)21(15,19)20/h1-4,6-7H,(H2,15,19,20)(H,16,17,18)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	2.10E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Strathclyde Institute of Pharmacy and Biomedical Sciences, University of Strathclyde , 161 Cathedral Street, Glasgow G4 0NR, Scotland, United Kingdom. Curated by ChEMBL					Assay Description Inhibition of IKKalpha in human U2OS cells assessed as decrease in FCS induced p100 phosphorylation at ser866/870 residues preincubated for 1 hr foll...				J Med Chem 60: 7043-7066 (2017) Article DOI: 10.1021/acs.jmedchem.7b00484 BindingDB Entry DOI: 10.7270/Q2M90C4N
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50382978 (CHEMBL2030681) Show SMILES Cc1csc(n1)-c1coc2cc(OCC(O)=O)cc(C)c2c1=O Show InChI InChI=1S/C16H13NO5S/c1-8-3-10(21-6-13(18)19)4-12-14(8)15(20)11(5-22-12)16-17-9(2)7-23-16/h3-5,7H,6H2,1-2H3,(H,18,19)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2.24E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Heptares Therapeutics Limited Curated by ChEMBL					Assay Description Displacement of [3H]ZM241385 from human A2A receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting				J Med Chem 55: 1904-9 (2012) Article DOI: 10.1021/jm201455y BindingDB Entry DOI: 10.7270/Q2N87BTT
					More data for this Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta (Homo sapiens (Human))	BDBM50257822 (CHEMBL4088616) Show SMILES Nc1nc(-c2ccc(CO)cc2)c2c(c[nH]c2n1)C#N Show InChI InChI=1S/C14H11N5O/c15-5-10-6-17-13-11(10)12(18-14(16)19-13)9-3-1-8(7-20)2-4-9/h1-4,6,20H,7H2,(H3,16,17,18,19)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	2.30E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Strathclyde Institute of Pharmacy and Biomedical Sciences, University of Strathclyde , 161 Cathedral Street, Glasgow G4 0NR, Scotland, United Kingdom. Curated by ChEMBL					Assay Description Inhibition of recombinant full length human IKKbeta expressed in baculovirus infected sf9 insect cells using biotinylated IkBalpha as substrate after...				J Med Chem 60: 7043-7066 (2017) Article DOI: 10.1021/acs.jmedchem.7b00484 BindingDB Entry DOI: 10.7270/Q2M90C4N
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50382979 (CHEMBL1873756) Show SMILES NC(c1csc(Nc2nncc3ccccc23)n1)c1ccccc1Cl Show InChI InChI=1S/C18H14ClN5S/c19-14-8-4-3-7-13(14)16(20)15-10-25-18(22-15)23-17-12-6-2-1-5-11(12)9-21-24-17/h1-10,16H,20H2,(H,22,23,24)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	2.40E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Heptares Therapeutics Limited Curated by ChEMBL					Assay Description Displacement of [3H]ZM241385 from human A2A receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting				J Med Chem 55: 1904-9 (2012) Article DOI: 10.1021/jm201455y BindingDB Entry DOI: 10.7270/Q2N87BTT
					More data for this Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit alpha (Homo sapiens (Human))	BDBM50257826 (CHEMBL4093207) Show SMILES Nc1nc(-c2cccc(O)c2)c2c(c[nH]c2n1)C#N Show InChI InChI=1S/C13H9N5O/c14-5-8-6-16-12-10(8)11(17-13(15)18-12)7-2-1-3-9(19)4-7/h1-4,6,19H,(H3,15,16,17,18)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	2.40E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Strathclyde Institute of Pharmacy and Biomedical Sciences, University of Strathclyde , 161 Cathedral Street, Glasgow G4 0NR, Scotland, United Kingdom. Curated by ChEMBL					Assay Description Inhibition of IKKalpha in human U2OS cells assessed as decrease in FCS induced p100 phosphorylation at ser866/870 residues preincubated for 1 hr foll...				J Med Chem 60: 7043-7066 (2017) Article DOI: 10.1021/acs.jmedchem.7b00484 BindingDB Entry DOI: 10.7270/Q2M90C4N
					More data for this Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit alpha (Homo sapiens (Human))	BDBM50257927 (CHEMBL4061406) Show SMILES CS(=O)(=O)c1ccc(cc1)-c1nc(N)nc2[nH]cc(C#N)c12 Show InChI InChI=1S/C14H11N5O2S/c1-22(20,21)10-4-2-8(3-5-10)12-11-9(6-15)7-17-13(11)19-14(16)18-12/h2-5,7H,1H3,(H3,16,17,18,19)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	2.40E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Strathclyde Institute of Pharmacy and Biomedical Sciences, University of Strathclyde , 161 Cathedral Street, Glasgow G4 0NR, Scotland, United Kingdom. Curated by ChEMBL					Assay Description Inhibition of IKKalpha in human U2OS cells assessed as decrease in FCS induced p100 phosphorylation at ser866/870 residues preincubated for 1 hr foll...				J Med Chem 60: 7043-7066 (2017) Article DOI: 10.1021/acs.jmedchem.7b00484 BindingDB Entry DOI: 10.7270/Q2M90C4N
					More data for this Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit alpha (Homo sapiens (Human))	BDBM50257883 (CHEMBL4087123) Show SMILES Nc1nc(N2CCC[C@@H]2CO)c2c(c[nH]c2n1)C#N |r| Show InChI InChI=1S/C12H14N6O/c13-4-7-5-15-10-9(7)11(17-12(14)16-10)18-3-1-2-8(18)6-19/h5,8,19H,1-3,6H2,(H3,14,15,16,17)/t8-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	2.50E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Strathclyde Institute of Pharmacy and Biomedical Sciences, University of Strathclyde , 161 Cathedral Street, Glasgow G4 0NR, Scotland, United Kingdom. Curated by ChEMBL					Assay Description Inhibition of IKKalpha in human U2OS cells assessed as decrease in FCS induced p100 phosphorylation at ser866/870 residues preincubated for 1 hr foll...				J Med Chem 60: 7043-7066 (2017) Article DOI: 10.1021/acs.jmedchem.7b00484 BindingDB Entry DOI: 10.7270/Q2M90C4N
					More data for this Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta (Homo sapiens (Human))	BDBM50257863 (CHEMBL4068933) Show SMILES NS(=O)(=O)c1ccc(cc1)-c1ncnc2[nH]ccc12 Show InChI InChI=1S/C12H10N4O2S/c13-19(17,18)9-3-1-8(2-4-9)11-10-5-6-14-12(10)16-7-15-11/h1-7H,(H2,13,17,18)(H,14,15,16)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	2.50E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Strathclyde Institute of Pharmacy and Biomedical Sciences, University of Strathclyde , 161 Cathedral Street, Glasgow G4 0NR, Scotland, United Kingdom. Curated by ChEMBL					Assay Description Inhibition of recombinant full length human IKKbeta expressed in baculovirus infected sf9 insect cells using biotinylated IkBalpha as substrate after...				J Med Chem 60: 7043-7066 (2017) Article DOI: 10.1021/acs.jmedchem.7b00484 BindingDB Entry DOI: 10.7270/Q2M90C4N
					More data for this Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit alpha (Homo sapiens (Human))	BDBM50257859 (CHEMBL4096206) Show SMILES Nc1nc(-c2ccc(cc2)S(N)(=O)=O)c2cc[nH]c2n1 Show InChI InChI=1S/C12H11N5O2S/c13-12-16-10(9-5-6-15-11(9)17-12)7-1-3-8(4-2-7)20(14,18)19/h1-6H,(H2,14,18,19)(H3,13,15,16,17)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	2.90E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Strathclyde Institute of Pharmacy and Biomedical Sciences, University of Strathclyde , 161 Cathedral Street, Glasgow G4 0NR, Scotland, United Kingdom. Curated by ChEMBL					Assay Description Inhibition of IKKalpha in human U2OS cells assessed as decrease in FCS induced p100 phosphorylation at ser866/870 residues preincubated for 1 hr foll...				J Med Chem 60: 7043-7066 (2017) Article DOI: 10.1021/acs.jmedchem.7b00484 BindingDB Entry DOI: 10.7270/Q2M90C4N
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50382982 (CHEMBL2030685) Show SMILES COc1ccc(cc1)N1CC(CC1=O)C(=O)NC(Cc1ccccc1)C(O)=O Show InChI InChI=1S/C21H22N2O5/c1-28-17-9-7-16(8-10-17)23-13-15(12-19(23)24)20(25)22-18(21(26)27)11-14-5-3-2-4-6-14/h2-10,15,18H,11-13H2,1H3,(H,22,25)(H,26,27)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem	Article PubMed	2.95E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Heptares Therapeutics Limited Curated by ChEMBL					Assay Description Displacement of [3H]ZM241385 from human A2A receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting				J Med Chem 55: 1904-9 (2012) Article DOI: 10.1021/jm201455y BindingDB Entry DOI: 10.7270/Q2N87BTT
					More data for this Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit alpha (Homo sapiens (Human))	BDBM50257905 (CHEMBL4081677) Show SMILES Nc1nc(N2CCC[C@H]2CO)c2c(c[nH]c2n1)C#N |r| Show InChI InChI=1S/C12H14N6O/c13-4-7-5-15-10-9(7)11(17-12(14)16-10)18-3-1-2-8(18)6-19/h5,8,19H,1-3,6H2,(H3,14,15,16,17)/t8-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	3.10E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Strathclyde Institute of Pharmacy and Biomedical Sciences, University of Strathclyde , 161 Cathedral Street, Glasgow G4 0NR, Scotland, United Kingdom. Curated by ChEMBL					Assay Description Inhibition of IKKalpha in human U2OS cells assessed as decrease in FCS induced p100 phosphorylation at ser866/870 residues preincubated for 1 hr foll...				J Med Chem 60: 7043-7066 (2017) Article DOI: 10.1021/acs.jmedchem.7b00484 BindingDB Entry DOI: 10.7270/Q2M90C4N
					More data for this Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta (Homo sapiens (Human))	BDBM50257925 (CHEMBL4086169) Show SMILES Nc1nc(N[C@@H]2C[C@H](O)[C@@H](O)[C@H]2O)c2c(c[nH]c2n1)C#N |r| Show InChI InChI=1S/C12H14N6O3/c13-2-4-3-15-10-7(4)11(18-12(14)17-10)16-5-1-6(19)9(21)8(5)20/h3,5-6,8-9,19-21H,1H2,(H4,14,15,16,17,18)/t5-,6+,8+,9-/m1/s1	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents	Article PubMed	3.60E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Strathclyde Institute of Pharmacy and Biomedical Sciences, University of Strathclyde , 161 Cathedral Street, Glasgow G4 0NR, Scotland, United Kingdom. Curated by ChEMBL					Assay Description Inhibition of recombinant full length human IKKbeta expressed in baculovirus infected sf9 insect cells using biotinylated IkBalpha as substrate after...				J Med Chem 60: 7043-7066 (2017) Article DOI: 10.1021/acs.jmedchem.7b00484 BindingDB Entry DOI: 10.7270/Q2M90C4N
					More data for this Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta (Homo sapiens (Human))	BDBM50257826 (CHEMBL4093207) Show SMILES Nc1nc(-c2cccc(O)c2)c2c(c[nH]c2n1)C#N Show InChI InChI=1S/C13H9N5O/c14-5-8-6-16-12-10(8)11(17-13(15)18-12)7-2-1-3-9(19)4-7/h1-4,6,19H,(H3,15,16,17,18)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	3.80E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Strathclyde Institute of Pharmacy and Biomedical Sciences, University of Strathclyde , 161 Cathedral Street, Glasgow G4 0NR, Scotland, United Kingdom. Curated by ChEMBL					Assay Description Inhibition of recombinant full length human IKKbeta expressed in baculovirus infected sf9 insect cells using biotinylated IkBalpha as substrate after...				J Med Chem 60: 7043-7066 (2017) Article DOI: 10.1021/acs.jmedchem.7b00484 BindingDB Entry DOI: 10.7270/Q2M90C4N
					More data for this Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta (Homo sapiens (Human))	BDBM50257906 (CHEMBL4095624) Show SMILES Nc1nc(-c2cccc(CO)c2)c2c(c[nH]c2n1)C#N Show InChI InChI=1S/C14H11N5O/c15-5-10-6-17-13-11(10)12(18-14(16)19-13)9-3-1-2-8(4-9)7-20/h1-4,6,20H,7H2,(H3,16,17,18,19)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	4.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Strathclyde Institute of Pharmacy and Biomedical Sciences, University of Strathclyde , 161 Cathedral Street, Glasgow G4 0NR, Scotland, United Kingdom. Curated by ChEMBL					Assay Description Inhibition of recombinant full length human IKKbeta expressed in baculovirus infected sf9 insect cells using biotinylated IkBalpha as substrate after...				J Med Chem 60: 7043-7066 (2017) Article DOI: 10.1021/acs.jmedchem.7b00484 BindingDB Entry DOI: 10.7270/Q2M90C4N
					More data for this Ligand-Target Pair

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