Compile Data Set for Download or QSAR

Found 750 hits with Last Name = 'maier' and Initial = 't'   

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
Histone deacetylase 6 (Homo sapiens (Human))	BDBM50252005 (2-(3-Benzoylamino-phenyl)-2-oxoethyl ethyl trithio...) Show SMILES CCSC(=S)SCC(=O)c1cccc(NC(=O)c2ccccc2)c1 Show InChI InChI=1S/C18H17NO2S3/c1-2-23-18(22)24-12-16(20)14-9-6-10-15(11-14)19-17(21)13-7-4-3-5-8-13/h3-11H,2,12H2,1H3,(H,19,21)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	110	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Nycomed GmbH Curated by ChEMBL					Assay Description Inhibition of recombinant HDAC6 (unknown origin) expressed in HEK293 cells using variable substrate concentration by Lineweaver-Burk plot				J Med Chem 51: 3985-4001 (2008) Article DOI: 10.1021/jm800093c BindingDB Entry DOI: 10.7270/Q29886S0
					More data for this Ligand-Target Pair
Histone deacetylase 6 (Homo sapiens (Human))	BDBM50252371 (CHEMBL520279 | Ethyl 2-oxo-2-[1-(phenyl-sulfonyl)-...) Show SMILES CCSC(=S)SCC(=O)c1ccn(c1)S(=O)(=O)c1ccccc1 Show InChI InChI=1S/C15H15NO3S4/c1-2-21-15(20)22-11-14(17)12-8-9-16(10-12)23(18,19)13-6-4-3-5-7-13/h3-10H,2,11H2,1H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	140	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Nycomed GmbH Curated by ChEMBL					Assay Description Inhibition of recombinant HDAC6 (unknown origin) expressed in HEK293 cells using variable substrate concentration by Lineweaver-Burk plot				J Med Chem 51: 3985-4001 (2008) Article DOI: 10.1021/jm800093c BindingDB Entry DOI: 10.7270/Q29886S0
					More data for this Ligand-Target Pair
Histone deacetylase 1 (Homo sapiens (Human))	BDBM50252319 (CHEMBL479602 | Ethyl 2-oxo-2-{5-[(2-Phenoxy-ethylc...) Show SMILES CCSC(=S)SCC(=O)c1ccc(CC(=O)NCCOc2ccccc2)s1 Show InChI InChI=1S/C19H21NO3S4/c1-2-25-19(24)26-13-16(21)17-9-8-15(27-17)12-18(22)20-10-11-23-14-6-4-3-5-7-14/h3-9H,2,10-13H2,1H3,(H,20,22)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	460	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Nycomed GmbH Curated by ChEMBL					Assay Description Inhibition of recombinant HDAC1 (unknown origin) expressed in HEK293 cells using variable substrate concentration by Lineweaver-Burk plot				J Med Chem 51: 3985-4001 (2008) Article DOI: 10.1021/jm800093c BindingDB Entry DOI: 10.7270/Q29886S0
					More data for this Ligand-Target Pair
Histone deacetylase 1 (Homo sapiens (Human))	BDBM50217137 (CHEMBL388710 | Ethyl 2-(4-Methylphenyl)-2-oxoethyl...) Show SMILES CCSC(=S)SCC(=O)c1ccc(C)cc1 Show InChI InChI=1S/C12H14OS3/c1-3-15-12(14)16-8-11(13)10-6-4-9(2)5-7-10/h4-7H,3,8H2,1-2H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	7.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Altana Pharma AG Curated by ChEMBL					Assay Description Inhibition of HDAC1 in HeLa cells				Bioorg Med Chem Lett 17: 4746-52 (2007) Article DOI: 10.1016/j.bmcl.2007.06.063 BindingDB Entry DOI: 10.7270/Q26H4H45
					More data for this Ligand-Target Pair
Histone deacetylase 1 (Homo sapiens (Human))	BDBM50217137 (CHEMBL388710 | Ethyl 2-(4-Methylphenyl)-2-oxoethyl...) Show SMILES CCSC(=S)SCC(=O)c1ccc(C)cc1 Show InChI InChI=1S/C12H14OS3/c1-3-15-12(14)16-8-11(13)10-6-4-9(2)5-7-10/h4-7H,3,8H2,1-2H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	7.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Nycomed GmbH Curated by ChEMBL					Assay Description Inhibition of recombinant HDAC1 (unknown origin) expressed in HEK293 cells using variable substrate concentration by Lineweaver-Burk plot				J Med Chem 51: 3985-4001 (2008) Article DOI: 10.1021/jm800093c BindingDB Entry DOI: 10.7270/Q29886S0
					More data for this Ligand-Target Pair
Sodium/hydrogen exchanger 3 (Homo sapiens (Human))	BDBM50196843 (CHEMBL3904640) Show SMILES N[C@@H]1CCCN(C1)[C@H]1Cc2c(cc(Cl)cc2Cl)[C@@H]1Oc1ccc(c(Cl)c1Cl)S(N)(=O)=O |r| Show InChI InChI=1S/C20H21Cl4N3O3S/c21-10-6-13-12(14(22)7-10)8-15(27-5-1-2-11(25)9-27)20(13)30-16-3-4-17(31(26,28)29)19(24)18(16)23/h3-4,6-7,11,15,20H,1-2,5,8-9,25H2,(H2,26,28,29)/t11-,15+,20+/m1/s1	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.200	n/a	n/a	n/a	n/a	n/a	n/a
Sanofi-Aventis Deutschland GmbH Curated by ChEMBL					Assay Description Inhibition of human NHE3 expressed in LAP1 cell assessed as intracellular pH recovery measured for 2 mins by CECF-AM dye based FLIPR assay				J Med Chem 59: 8812-8829 (2016) Article DOI: 10.1021/acs.jmedchem.6b00624 BindingDB Entry DOI: 10.7270/Q2FX7CDJ
					More data for this Ligand-Target Pair
Sodium/hydrogen exchanger 3 (Homo sapiens (Human))	BDBM50196811 (CHEMBL3967635) Show SMILES CS(=O)(=O)c1ccc(O[C@@H]2[C@H](Cc3c2cc(Cl)cc3Cl)N2CCCNCC2)c(Cl)c1 |r| Show InChI InChI=1S/C21H23Cl3N2O3S/c1-30(27,28)14-3-4-20(18(24)11-14)29-21-16-9-13(22)10-17(23)15(16)12-19(21)26-7-2-5-25-6-8-26/h3-4,9-11,19,21,25H,2,5-8,12H2,1H3/t19-,21-/m0/s1	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
Sanofi-Aventis Deutschland GmbH Curated by ChEMBL					Assay Description Inhibition of human NHE3 expressed in LAP1 cell assessed as intracellular pH recovery measured for 2 mins by CECF-AM dye based FLIPR assay				J Med Chem 59: 8812-8829 (2016) Article DOI: 10.1021/acs.jmedchem.6b00624 BindingDB Entry DOI: 10.7270/Q2FX7CDJ
					More data for this Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2 (Homo sapiens (Human))	BDBM50332490 (5-(4-(3-chloro-4-(3-fluorobenzyloxy)phenylamino)qu...) Show SMILES ONC(=O)c1ccc(o1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1 Show InChI InChI=1S/C26H18ClFN4O4/c27-20-12-18(5-7-23(20)35-13-15-2-1-3-17(28)10-15)31-25-19-11-16(4-6-21(19)29-14-30-25)22-8-9-24(36-22)26(33)32-34/h1-12,14,34H,13H2,(H,32,33)(H,29,30,31)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
University of Regensburg Curated by ChEMBL					Assay Description Inhibition of HER2 by flash plate based radioactive enzyme assay				J Med Chem 53: 8546-55 (2010) Article DOI: 10.1021/jm100665z BindingDB Entry DOI: 10.7270/Q2J38STX
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM50332493 (5-(4-(3-chloro-4-(3-fluorobenzyloxy)phenylamino)qu...) Show SMILES ONC(=O)c1ccc(s1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1 Show InChI InChI=1S/C26H18ClFN4O3S/c27-20-12-18(5-7-22(20)35-13-15-2-1-3-17(28)10-15)31-25-19-11-16(4-6-21(19)29-14-30-25)23-8-9-24(36-23)26(33)32-34/h1-12,14,34H,13H2,(H,32,33)(H,29,30,31)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.20	n/a	n/a	n/a	n/a	n/a	n/a
University of Regensburg Curated by ChEMBL					Assay Description Inhibition of EGFR by flash plate based radioactive enzyme assay				J Med Chem 53: 8546-55 (2010) Article DOI: 10.1021/jm100665z BindingDB Entry DOI: 10.7270/Q2J38STX
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM50332483 (3-{5-[4-(3-Chloro-4-(3-fluorobenzyloxy)phenylamino...) Show SMILES ONC(=O)\C=C\c1ccc(o1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1 Show InChI InChI=1S/C28H20ClFN4O4/c29-23-14-20(5-9-26(23)37-15-17-2-1-3-19(30)12-17)33-28-22-13-18(4-8-24(22)31-16-32-28)25-10-6-21(38-25)7-11-27(35)34-36/h1-14,16,36H,15H2,(H,34,35)(H,31,32,33)/b11-7+	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	2.5	n/a	n/a	n/a	n/a	n/a	n/a
University of Regensburg Curated by ChEMBL					Assay Description Inhibition of EGFR by flash plate based radioactive enzyme assay				J Med Chem 53: 8546-55 (2010) Article DOI: 10.1021/jm100665z BindingDB Entry DOI: 10.7270/Q2J38STX
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM50332485 (CHEMBL1630112 | N-(2-aminophenyl)-5-(4-(3-chloro-4...) Show SMILES Nc1ccccc1NC(=O)c1ccc(s1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1 Show InChI InChI=1S/C32H23ClFN5O2S/c33-24-16-22(9-11-28(24)41-17-19-4-3-5-21(34)14-19)38-31-23-15-20(8-10-26(23)36-18-37-31)29-12-13-30(42-29)32(40)39-27-7-2-1-6-25(27)35/h1-16,18H,17,35H2,(H,39,40)(H,36,37,38)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	2.80	n/a	n/a	n/a	n/a	n/a	n/a
University of Regensburg Curated by ChEMBL					Assay Description Inhibition of EGFR by flash plate based radioactive enzyme assay				J Med Chem 53: 8546-55 (2010) Article DOI: 10.1021/jm100665z BindingDB Entry DOI: 10.7270/Q2J38STX
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM50332484 (CHEMBL1630111 | N-(2-aminophenyl)-5-(4-(3-chloro-4...) Show SMILES Nc1ccccc1NC(=O)c1ccc(o1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1 Show InChI InChI=1S/C32H23ClFN5O3/c33-24-16-22(9-11-29(24)41-17-19-4-3-5-21(34)14-19)38-31-23-15-20(8-10-26(23)36-18-37-31)28-12-13-30(42-28)32(40)39-27-7-2-1-6-25(27)35/h1-16,18H,17,35H2,(H,39,40)(H,36,37,38)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	2.90	n/a	n/a	n/a	n/a	n/a	n/a
University of Regensburg Curated by ChEMBL					Assay Description Inhibition of EGFR by flash plate based radioactive enzyme assay				J Med Chem 53: 8546-55 (2010) Article DOI: 10.1021/jm100665z BindingDB Entry DOI: 10.7270/Q2J38STX
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM5445 (CHEMBL554 | GW572016 | LAPATINIB DITOSYLATE | Lapa...) Show SMILES CS(=O)(=O)CCNCc1ccc(o1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1 Show InChI InChI=1S/C29H26ClFN4O4S/c1-40(36,37)12-11-32-16-23-7-10-27(39-23)20-5-8-26-24(14-20)29(34-18-33-26)35-22-6-9-28(25(30)15-22)38-17-19-3-2-4-21(31)13-19/h2-10,13-15,18,32H,11-12,16-17H2,1H3,(H,33,34,35)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank MMDB PDB Article PubMed	n/a	n/a	2.90	n/a	n/a	n/a	n/a	n/a	n/a
University of Regensburg Curated by ChEMBL					Assay Description Inhibition of EGFR by flash plate based radioactive enzyme assay				J Med Chem 53: 8546-55 (2010) Article DOI: 10.1021/jm100665z BindingDB Entry DOI: 10.7270/Q2J38STX
					More data for this Ligand-Target Pair				3D Structure (crystal)
RAC-beta serine/threonine-protein kinase (Homo sapiens (Human))	BDBM145937 (US8957064, 57.0) Show SMILES Cc1nc2nc(-c3ccc(CN4CC(C4)c4n[nH]c(n4)-c4cccc(C)n4)cc3)c(cn2c1Br)-c1ccccc1 Show InChI InChI=1S/C31H27BrN8/c1-19-7-6-10-26(33-19)30-36-29(37-38-30)24-16-39(17-24)15-21-11-13-23(14-12-21)27-25(22-8-4-3-5-9-22)18-40-28(32)20(2)34-31(40)35-27/h3-14,18,24H,15-17H2,1-2H3,(H,36,37,38)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	3	n/a	n/a	n/a	n/a	7.5	n/a
Bayer Intellectual Property GmbH US Patent					Assay Description Akt2 inhibitory activity of compounds of the present invention was quantified employing the Akt2 TR-FRET assay as described in the following paragrap...				US Patent US8957064 (2015) BindingDB Entry DOI: 10.7270/Q2Z60MRP
					More data for this Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase (Homo sapiens (Human))	BDBM145934 (US8957064, 54.0) Show SMILES Cc1cccc(n1)-c1nc(n[nH]1)C1CCN(Cc2ccc(cc2)-c2nc3nccn3cc2-c2ccccc2F)CC1 Show InChI InChI=1S/C32H29FN8/c1-21-5-4-8-28(35-21)31-37-30(38-39-31)24-13-16-40(17-14-24)19-22-9-11-23(12-10-22)29-26(25-6-2-3-7-27(25)33)20-41-18-15-34-32(41)36-29/h2-12,15,18,20,24H,13-14,16-17,19H2,1H3,(H,37,38,39)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	3	n/a	n/a	n/a	n/a	7.5	n/a
Bayer Intellectual Property GmbH US Patent					Assay Description Akt1 inhibitory activity of compounds of the present invention may be quantified0 employing the Akt1 TR-FRET assay as described in the following para...				US Patent US8957064 (2015) BindingDB Entry DOI: 10.7270/Q2Z60MRP
					More data for this Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2 (Homo sapiens (Human))	BDBM50332493 (5-(4-(3-chloro-4-(3-fluorobenzyloxy)phenylamino)qu...) Show SMILES ONC(=O)c1ccc(s1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1 Show InChI InChI=1S/C26H18ClFN4O3S/c27-20-12-18(5-7-22(20)35-13-15-2-1-3-17(28)10-15)31-25-19-11-16(4-6-21(19)29-14-30-25)23-8-9-24(36-23)26(33)32-34/h1-12,14,34H,13H2,(H,32,33)(H,29,30,31)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.5	n/a	n/a	n/a	n/a	n/a	n/a
University of Regensburg Curated by ChEMBL					Assay Description Inhibition of HER2 by flash plate based radioactive enzyme assay				J Med Chem 53: 8546-55 (2010) Article DOI: 10.1021/jm100665z BindingDB Entry DOI: 10.7270/Q2J38STX
					More data for this Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2 (Homo sapiens (Human))	BDBM50332491 ((E)-3-(5-(4-(3-chloro-4-(3-fluorobenzyloxy)phenyla...) Show SMILES ONC(=O)\C=C\c1ccc(s1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1 Show InChI InChI=1S/C28H20ClFN4O3S/c29-23-14-20(5-9-25(23)37-15-17-2-1-3-19(30)12-17)33-28-22-13-18(4-8-24(22)31-16-32-28)26-10-6-21(38-26)7-11-27(35)34-36/h1-14,16,36H,15H2,(H,34,35)(H,31,32,33)/b11-7+	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	3.5	n/a	n/a	n/a	n/a	n/a	n/a
University of Regensburg Curated by ChEMBL					Assay Description Inhibition of HER2 by flash plate based radioactive enzyme assay				J Med Chem 53: 8546-55 (2010) Article DOI: 10.1021/jm100665z BindingDB Entry DOI: 10.7270/Q2J38STX
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM50332490 (5-(4-(3-chloro-4-(3-fluorobenzyloxy)phenylamino)qu...) Show SMILES ONC(=O)c1ccc(o1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1 Show InChI InChI=1S/C26H18ClFN4O4/c27-20-12-18(5-7-23(20)35-13-15-2-1-3-17(28)10-15)31-25-19-11-16(4-6-21(19)29-14-30-25)22-8-9-24(36-22)26(33)32-34/h1-12,14,34H,13H2,(H,32,33)(H,29,30,31)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.90	n/a	n/a	n/a	n/a	n/a	n/a
University of Regensburg Curated by ChEMBL					Assay Description Inhibition of EGFR by flash plate based radioactive enzyme assay				J Med Chem 53: 8546-55 (2010) Article DOI: 10.1021/jm100665z BindingDB Entry DOI: 10.7270/Q2J38STX
					More data for this Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase (Homo sapiens (Human))	BDBM145872 (US8957064, 10.0 | US8957064, 36.0) Show SMILES C(N1CCC(CC1)c1cnc2ccccc2n1)c1ccc(cc1)-c1nc2nccn2cc1-c1ccccc1 Show InChI InChI=1S/C32H28N6/c1-2-6-24(7-3-1)27-22-38-19-16-33-32(38)36-31(27)26-12-10-23(11-13-26)21-37-17-14-25(15-18-37)30-20-34-28-8-4-5-9-29(28)35-30/h1-13,16,19-20,22,25H,14-15,17-18,21H2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	4	n/a	n/a	n/a	n/a	7.5	n/a
Bayer Intellectual Property GmbH US Patent					Assay Description Akt1 inhibitory activity of compounds of the present invention may be quantified0 employing the Akt1 TR-FRET assay as described in the following para...				US Patent US8957064 (2015) BindingDB Entry DOI: 10.7270/Q2Z60MRP
					More data for this Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase (Homo sapiens (Human))	BDBM145889 (US8957064, 26.0) Show SMILES Cc1nc2nc(-c3ccc(CN4CC(C4)c4n[nH]c(n4)-c4ccccn4)cc3)c(cn2c1Br)-c1ccccc1 Show InChI InChI=1S/C30H25BrN8/c1-19-27(31)39-18-24(21-7-3-2-4-8-21)26(34-30(39)33-19)22-12-10-20(11-13-22)15-38-16-23(17-38)28-35-29(37-36-28)25-9-5-6-14-32-25/h2-14,18,23H,15-17H2,1H3,(H,35,36,37)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	4	n/a	n/a	n/a	n/a	7.5	n/a
Bayer Intellectual Property GmbH US Patent					Assay Description Akt1 inhibitory activity of compounds of the present invention may be quantified0 employing the Akt1 TR-FRET assay as described in the following para...				US Patent US8957064 (2015) BindingDB Entry DOI: 10.7270/Q2Z60MRP
					More data for this Ligand-Target Pair
RAC-beta serine/threonine-protein kinase (Homo sapiens (Human))	BDBM145958 (US8957064, 72.4) Show SMILES CSc1nc2nc(-c3ccc(CN4CCC(CC4)c4n[nH]c(n4)-c4cccc(C)n4)cc3)c(cn2n1)-c1ccccc1 Show InChI InChI=1S/C32H31N9S/c1-21-7-6-10-27(33-21)30-35-29(37-38-30)25-15-17-40(18-16-25)19-22-11-13-24(14-12-22)28-26(23-8-4-3-5-9-23)20-41-31(34-28)36-32(39-41)42-2/h3-14,20,25H,15-19H2,1-2H3,(H,35,37,38)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	4	n/a	n/a	n/a	n/a	7.5	n/a
Bayer Intellectual Property GmbH US Patent					Assay Description Akt2 inhibitory activity of compounds of the present invention was quantified employing the Akt2 TR-FRET assay as described in the following paragrap...				US Patent US8957064 (2015) BindingDB Entry DOI: 10.7270/Q2Z60MRP
					More data for this Ligand-Target Pair
Sodium/hydrogen exchanger 3 (Homo sapiens (Human))	BDBM50196812 (CHEMBL3946835) Show SMILES CS(=O)(=O)c1ccc(O[C@@H]2[C@H](Cc3c2cc(Cl)cc3Cl)N2CCC[C@@H](N)C2)cc1 |r| Show InChI InChI=1S/C21H24Cl2N2O3S/c1-29(26,27)16-6-4-15(5-7-16)28-21-18-9-13(22)10-19(23)17(18)11-20(21)25-8-2-3-14(24)12-25/h4-7,9-10,14,20-21H,2-3,8,11-12,24H2,1H3/t14-,20+,21+/m1/s1	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
Sanofi-Aventis Deutschland GmbH Curated by ChEMBL					Assay Description Inhibition of human NHE3 expressed in LAP1 cell assessed as intracellular pH recovery measured for 2 mins by CECF-AM dye based FLIPR assay				J Med Chem 59: 8812-8829 (2016) Article DOI: 10.1021/acs.jmedchem.6b00624 BindingDB Entry DOI: 10.7270/Q2FX7CDJ
					More data for this Ligand-Target Pair
Sodium/hydrogen exchanger 3 (Homo sapiens (Human))	BDBM50196805 (CHEMBL3978001) Show SMILES CS(=O)(=O)c1ccc(O[C@@H]2[C@H](Cc3c2cc(Cl)cc3Cl)N2CCC[C@H](C2)NCCO)cc1 |r| Show InChI InChI=1S/C23H28Cl2N2O4S/c1-32(29,30)18-6-4-17(5-7-18)31-23-20-11-15(24)12-21(25)19(20)13-22(23)27-9-2-3-16(14-27)26-8-10-28/h4-7,11-12,16,22-23,26,28H,2-3,8-10,13-14H2,1H3/t16-,22+,23+/m1/s1	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
Sanofi-Aventis Deutschland GmbH Curated by ChEMBL					Assay Description Inhibition of human NHE3 expressed in LAP1 cell assessed as intracellular pH recovery measured for 2 mins by CECF-AM dye based FLIPR assay				J Med Chem 59: 8812-8829 (2016) Article DOI: 10.1021/acs.jmedchem.6b00624 BindingDB Entry DOI: 10.7270/Q2FX7CDJ
					More data for this Ligand-Target Pair
RAC-beta serine/threonine-protein kinase (Homo sapiens (Human))	BDBM145889 (US8957064, 26.0) Show SMILES Cc1nc2nc(-c3ccc(CN4CC(C4)c4n[nH]c(n4)-c4ccccn4)cc3)c(cn2c1Br)-c1ccccc1 Show InChI InChI=1S/C30H25BrN8/c1-19-27(31)39-18-24(21-7-3-2-4-8-21)26(34-30(39)33-19)22-12-10-20(11-13-22)15-38-16-23(17-38)28-35-29(37-36-28)25-9-5-6-14-32-25/h2-14,18,23H,15-17H2,1H3,(H,35,36,37)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	4	n/a	n/a	n/a	n/a	7.5	n/a
Bayer Intellectual Property GmbH US Patent					Assay Description Akt2 inhibitory activity of compounds of the present invention was quantified employing the Akt2 TR-FRET assay as described in the following paragrap...				US Patent US8957064 (2015) BindingDB Entry DOI: 10.7270/Q2Z60MRP
					More data for this Ligand-Target Pair
RAC-beta serine/threonine-protein kinase (Homo sapiens (Human))	BDBM145953 (US8957064, 71.0) Show SMILES CSc1nc2nc(-c3ccc(CN4CC(C4)c4n[nH]c(n4)-c4cccc(C)n4)cc3)c(cn2n1)-c1ccccc1 Show InChI InChI=1S/C30H27N9S/c1-19-7-6-10-25(31-19)28-33-27(35-36-28)23-16-38(17-23)15-20-11-13-22(14-12-20)26-24(21-8-4-3-5-9-21)18-39-29(32-26)34-30(37-39)40-2/h3-14,18,23H,15-17H2,1-2H3,(H,33,35,36)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	4	n/a	n/a	n/a	n/a	7.5	n/a
Bayer Intellectual Property GmbH US Patent					Assay Description Akt2 inhibitory activity of compounds of the present invention was quantified employing the Akt2 TR-FRET assay as described in the following paragrap...				US Patent US8957064 (2015) BindingDB Entry DOI: 10.7270/Q2Z60MRP
					More data for this Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2 (Homo sapiens (Human))	BDBM50332483 (3-{5-[4-(3-Chloro-4-(3-fluorobenzyloxy)phenylamino...) Show SMILES ONC(=O)\C=C\c1ccc(o1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1 Show InChI InChI=1S/C28H20ClFN4O4/c29-23-14-20(5-9-26(23)37-15-17-2-1-3-19(30)12-17)33-28-22-13-18(4-8-24(22)31-16-32-28)25-10-6-21(38-25)7-11-27(35)34-36/h1-14,16,36H,15H2,(H,34,35)(H,31,32,33)/b11-7+	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	4.10	n/a	n/a	n/a	n/a	n/a	n/a
University of Regensburg Curated by ChEMBL					Assay Description Inhibition of HER2 by flash plate based radioactive enzyme assay				J Med Chem 53: 8546-55 (2010) Article DOI: 10.1021/jm100665z BindingDB Entry DOI: 10.7270/Q2J38STX
					More data for this Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2 (Homo sapiens (Human))	BDBM5445 (CHEMBL554 | GW572016 | LAPATINIB DITOSYLATE | Lapa...) Show SMILES CS(=O)(=O)CCNCc1ccc(o1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1 Show InChI InChI=1S/C29H26ClFN4O4S/c1-40(36,37)12-11-32-16-23-7-10-27(39-23)20-5-8-26-24(14-20)29(34-18-33-26)35-22-6-9-28(25(30)15-22)38-17-19-3-2-4-21(31)13-19/h2-10,13-15,18,32H,11-12,16-17H2,1H3,(H,33,34,35)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	4.5	n/a	n/a	n/a	n/a	n/a	n/a
University of Regensburg Curated by ChEMBL					Assay Description Inhibition of HER2 by flash plate based radioactive enzyme assay				J Med Chem 53: 8546-55 (2010) Article DOI: 10.1021/jm100665z BindingDB Entry DOI: 10.7270/Q2J38STX
					More data for this Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2 (Homo sapiens (Human))	BDBM50332489 (CHEMBL1630116 | N-(2-aminophenyl)-3-(4-(4-(3-chlor...) Show SMILES Nc1ccccc1NC(=O)CCc1ccc(cc1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1 Show InChI InChI=1S/C36H29ClFN5O2/c37-30-20-28(14-16-34(30)45-21-24-4-3-5-27(38)18-24)42-36-29-19-26(13-15-32(29)40-22-41-36)25-11-8-23(9-12-25)10-17-35(44)43-33-7-2-1-6-31(33)39/h1-9,11-16,18-20,22H,10,17,21,39H2,(H,43,44)(H,40,41,42)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	4.70	n/a	n/a	n/a	n/a	n/a	n/a
University of Regensburg Curated by ChEMBL					Assay Description Inhibition of HER2 by flash plate based radioactive enzyme assay				J Med Chem 53: 8546-55 (2010) Article DOI: 10.1021/jm100665z BindingDB Entry DOI: 10.7270/Q2J38STX
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM50332491 ((E)-3-(5-(4-(3-chloro-4-(3-fluorobenzyloxy)phenyla...) Show SMILES ONC(=O)\C=C\c1ccc(s1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1 Show InChI InChI=1S/C28H20ClFN4O3S/c29-23-14-20(5-9-25(23)37-15-17-2-1-3-19(30)12-17)33-28-22-13-18(4-8-24(22)31-16-32-28)26-10-6-21(38-26)7-11-27(35)34-36/h1-14,16,36H,15H2,(H,34,35)(H,31,32,33)/b11-7+	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	4.80	n/a	n/a	n/a	n/a	n/a	n/a
University of Regensburg Curated by ChEMBL					Assay Description Inhibition of EGFR by flash plate based radioactive enzyme assay				J Med Chem 53: 8546-55 (2010) Article DOI: 10.1021/jm100665z BindingDB Entry DOI: 10.7270/Q2J38STX
					More data for this Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2 (Homo sapiens (Human))	BDBM50332485 (CHEMBL1630112 | N-(2-aminophenyl)-5-(4-(3-chloro-4...) Show SMILES Nc1ccccc1NC(=O)c1ccc(s1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1 Show InChI InChI=1S/C32H23ClFN5O2S/c33-24-16-22(9-11-28(24)41-17-19-4-3-5-21(34)14-19)38-31-23-15-20(8-10-26(23)36-18-37-31)29-12-13-30(42-29)32(40)39-27-7-2-1-6-25(27)35/h1-16,18H,17,35H2,(H,39,40)(H,36,37,38)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	4.90	n/a	n/a	n/a	n/a	n/a	n/a
University of Regensburg Curated by ChEMBL					Assay Description Inhibition of HER2 by flash plate based radioactive enzyme assay				J Med Chem 53: 8546-55 (2010) Article DOI: 10.1021/jm100665z BindingDB Entry DOI: 10.7270/Q2J38STX
					More data for this Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase (Homo sapiens (Human))	BDBM145953 (US8957064, 71.0) Show SMILES CSc1nc2nc(-c3ccc(CN4CC(C4)c4n[nH]c(n4)-c4cccc(C)n4)cc3)c(cn2n1)-c1ccccc1 Show InChI InChI=1S/C30H27N9S/c1-19-7-6-10-25(31-19)28-33-27(35-36-28)23-16-38(17-23)15-20-11-13-22(14-12-20)26-24(21-8-4-3-5-9-21)18-39-29(32-26)34-30(37-39)40-2/h3-14,18,23H,15-17H2,1-2H3,(H,33,35,36)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	5	n/a	n/a	n/a	n/a	7.5	n/a
Bayer Intellectual Property GmbH US Patent					Assay Description Akt1 inhibitory activity of compounds of the present invention may be quantified0 employing the Akt1 TR-FRET assay as described in the following para...				US Patent US8957064 (2015) BindingDB Entry DOI: 10.7270/Q2Z60MRP
					More data for this Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase (Homo sapiens (Human))	BDBM145958 (US8957064, 72.4) Show SMILES CSc1nc2nc(-c3ccc(CN4CCC(CC4)c4n[nH]c(n4)-c4cccc(C)n4)cc3)c(cn2n1)-c1ccccc1 Show InChI InChI=1S/C32H31N9S/c1-21-7-6-10-27(33-21)30-35-29(37-38-30)25-15-17-40(18-16-25)19-22-11-13-24(14-12-22)28-26(23-8-4-3-5-9-23)20-41-31(34-28)36-32(39-41)42-2/h3-14,20,25H,15-19H2,1-2H3,(H,35,37,38)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	5	n/a	n/a	n/a	n/a	7.5	n/a
Bayer Intellectual Property GmbH US Patent					Assay Description Akt1 inhibitory activity of compounds of the present invention may be quantified0 employing the Akt1 TR-FRET assay as described in the following para...				US Patent US8957064 (2015) BindingDB Entry DOI: 10.7270/Q2Z60MRP
					More data for this Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase (Homo sapiens (Human))	BDBM145905 (US8957064, 42.0) Show SMILES CCc1cnn2cc(-c3ccccc3)c(nc12)-c1ccc(CN2CC(C2)c2n[nH]c(n2)-c2cccc(C)n2)cc1 Show InChI InChI=1S/C32H30N8/c1-3-23-16-33-40-20-27(24-9-5-4-6-10-24)29(35-32(23)40)25-14-12-22(13-15-25)17-39-18-26(19-39)30-36-31(38-37-30)28-11-7-8-21(2)34-28/h4-16,20,26H,3,17-19H2,1-2H3,(H,36,37,38)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	5	n/a	n/a	n/a	n/a	7.5	n/a
Bayer Intellectual Property GmbH US Patent					Assay Description Akt1 inhibitory activity of compounds of the present invention may be quantified0 employing the Akt1 TR-FRET assay as described in the following para...				US Patent US8957064 (2015) BindingDB Entry DOI: 10.7270/Q2Z60MRP
					More data for this Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase (Homo sapiens (Human))	BDBM145954 (US8957064, 72.0) Show SMILES CSc1nc2nc(-c3ccc(CN4CC(C4)c4n[nH]c(n4)-c4ccccn4)cc3)c(cn2n1)-c1ccccc1 Show InChI InChI=1S/C29H25N9S/c1-39-29-33-28-31-25(23(18-38(28)36-29)20-7-3-2-4-8-20)21-12-10-19(11-13-21)15-37-16-22(17-37)26-32-27(35-34-26)24-9-5-6-14-30-24/h2-14,18,22H,15-17H2,1H3,(H,32,34,35)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	5	n/a	n/a	n/a	n/a	7.5	n/a
Bayer Intellectual Property GmbH US Patent					Assay Description Akt1 inhibitory activity of compounds of the present invention may be quantified0 employing the Akt1 TR-FRET assay as described in the following para...				US Patent US8957064 (2015) BindingDB Entry DOI: 10.7270/Q2Z60MRP
					More data for this Ligand-Target Pair
RAC-beta serine/threonine-protein kinase (Homo sapiens (Human))	BDBM145952 (US8957064, 70.0) Show SMILES C(N1CC(C1)c1n[nH]c(n1)-c1ccccn1)c1ccc(cc1)-c1nc2nc(nn2cc1-c1ccccc1)C1CC1 Show InChI InChI=1S/C31H27N9/c1-2-6-21(7-3-1)25-19-40-31(35-29(38-40)23-13-14-23)33-27(25)22-11-9-20(10-12-22)16-39-17-24(18-39)28-34-30(37-36-28)26-8-4-5-15-32-26/h1-12,15,19,23-24H,13-14,16-18H2,(H,34,36,37)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	5	n/a	n/a	n/a	n/a	7.5	n/a
Bayer Intellectual Property GmbH US Patent					Assay Description Akt2 inhibitory activity of compounds of the present invention was quantified employing the Akt2 TR-FRET assay as described in the following paragrap...				US Patent US8957064 (2015) BindingDB Entry DOI: 10.7270/Q2Z60MRP
					More data for this Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase (Homo sapiens (Human))	BDBM145920 (US8957064, 48.1) Show SMILES COC(=O)c1cnn2cc(c(nc12)-c1ccc(CN2CCC(CC2)c2n[nH]c(n2)-c2ccccn2)cc1)-c1c(F)cccc1F |(-11.96,4.7,;-11.56,3.21,;-10.07,2.81,;-8.98,3.9,;-9.67,1.32,;-10.58,.08,;-9.67,-1.17,;-8.21,-.69,;-6.88,-1.46,;-5.54,-.69,;-5.54,.85,;-6.88,1.62,;-8.21,.85,;-4.21,1.62,;-2.88,.85,;-1.54,1.62,;-1.54,3.16,;-.21,3.93,;1.13,3.16,;1.13,1.62,;2.46,.85,;3.79,1.62,;3.79,3.16,;2.46,3.93,;5.13,.85,;5.13,-.69,;6.59,-1.17,;7.5,.08,;6.59,1.32,;8.98,.47,;10.07,-.61,;11.56,-.22,;11.96,1.27,;10.87,2.36,;9.38,1.96,;-2.88,3.93,;-4.21,3.16,;-4.77,-2.03,;-5.54,-3.36,;-7.08,-3.36,;-4.77,-4.7,;-3.23,-4.7,;-2.46,-3.36,;-3.23,-2.03,;-2.46,-.69,)| Show InChI InChI=1S/C33H28F2N8O2/c1-45-33(44)23-17-37-43-19-24(28-25(34)5-4-6-26(28)35)29(38-32(23)43)21-10-8-20(9-11-21)18-42-15-12-22(13-16-42)30-39-31(41-40-30)27-7-2-3-14-36-27/h2-11,14,17,19,22H,12-13,15-16,18H2,1H3,(H,39,40,41)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	5	n/a	n/a	n/a	n/a	7.5	n/a
Bayer Intellectual Property GmbH US Patent					Assay Description Akt1 inhibitory activity of compounds of the present invention may be quantified0 employing the Akt1 TR-FRET assay as described in the following para...				US Patent US8957064 (2015) BindingDB Entry DOI: 10.7270/Q2Z60MRP
					More data for this Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2 (Homo sapiens (Human))	BDBM50332484 (CHEMBL1630111 | N-(2-aminophenyl)-5-(4-(3-chloro-4...) Show SMILES Nc1ccccc1NC(=O)c1ccc(o1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1 Show InChI InChI=1S/C32H23ClFN5O3/c33-24-16-22(9-11-29(24)41-17-19-4-3-5-21(34)14-19)38-31-23-15-20(8-10-26(23)36-18-37-31)28-12-13-30(42-28)32(40)39-27-7-2-1-6-25(27)35/h1-16,18H,17,35H2,(H,39,40)(H,36,37,38)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	5.70	n/a	n/a	n/a	n/a	n/a	n/a
University of Regensburg Curated by ChEMBL					Assay Description Inhibition of HER2 by flash plate based radioactive enzyme assay				J Med Chem 53: 8546-55 (2010) Article DOI: 10.1021/jm100665z BindingDB Entry DOI: 10.7270/Q2J38STX
					More data for this Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase (Homo sapiens (Human))	BDBM145867 (US8957064, 5.0) Show SMILES Clc1cnc2nc(-c3ccc(CN4CC(C4)c4nnc([nH]4)-c4ccccn4)cc3)c(cn12)-c1ccccc1 Show InChI InChI=1S/C29H23ClN8/c30-25-14-32-29-33-26(23(18-38(25)29)20-6-2-1-3-7-20)21-11-9-19(10-12-21)15-37-16-22(17-37)27-34-28(36-35-27)24-8-4-5-13-31-24/h1-14,18,22H,15-17H2,(H,34,35,36)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	6	n/a	n/a	n/a	n/a	7.5	n/a
Bayer Intellectual Property GmbH US Patent					Assay Description Akt1 inhibitory activity of compounds of the present invention may be quantified0 employing the Akt1 TR-FRET assay as described in the following para...				US Patent US8957064 (2015) BindingDB Entry DOI: 10.7270/Q2Z60MRP
					More data for this Ligand-Target Pair
Sodium/hydrogen exchanger 3 (Homo sapiens (Human))	BDBM50196829 (CHEMBL3914729) Show SMILES CS(=O)(=O)c1ccc(O[C@@H]2[C@H](Cc3c2cc(Cl)cc3Cl)N2CCCNCC2)cc1 |r| Show InChI InChI=1S/C21H24Cl2N2O3S/c1-29(26,27)16-5-3-15(4-6-16)28-21-18-11-14(22)12-19(23)17(18)13-20(21)25-9-2-7-24-8-10-25/h3-6,11-12,20-21,24H,2,7-10,13H2,1H3/t20-,21-/m0/s1	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6	n/a	n/a	n/a	n/a	n/a	n/a
Sanofi-Aventis Deutschland GmbH Curated by ChEMBL					Assay Description Inhibition of human NHE3 expressed in LAP1 cell assessed as intracellular pH recovery measured for 2 mins by CECF-AM dye based FLIPR assay				J Med Chem 59: 8812-8829 (2016) Article DOI: 10.1021/acs.jmedchem.6b00624 BindingDB Entry DOI: 10.7270/Q2FX7CDJ
					More data for this Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase (Homo sapiens (Human))	BDBM145937 (US8957064, 57.0) Show SMILES Cc1nc2nc(-c3ccc(CN4CC(C4)c4n[nH]c(n4)-c4cccc(C)n4)cc3)c(cn2c1Br)-c1ccccc1 Show InChI InChI=1S/C31H27BrN8/c1-19-7-6-10-26(33-19)30-36-29(37-38-30)24-16-39(17-24)15-21-11-13-23(14-12-21)27-25(22-8-4-3-5-9-22)18-40-28(32)20(2)34-31(40)35-27/h3-14,18,24H,15-17H2,1-2H3,(H,36,37,38)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	6	n/a	n/a	n/a	n/a	7.5	n/a
Bayer Intellectual Property GmbH US Patent					Assay Description Akt1 inhibitory activity of compounds of the present invention may be quantified0 employing the Akt1 TR-FRET assay as described in the following para...				US Patent US8957064 (2015) BindingDB Entry DOI: 10.7270/Q2Z60MRP
					More data for this Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase (Homo sapiens (Human))	BDBM145935 (US8957064, 55.0) Show SMILES Brc1cnc2nc(-c3ccc(CN4CC(C4)c4n[nH]c(n4)-c4ccccn4)cc3)c(cn12)-c1ccccc1 Show InChI InChI=1S/C29H23BrN8/c30-25-14-32-29-33-26(23(18-38(25)29)20-6-2-1-3-7-20)21-11-9-19(10-12-21)15-37-16-22(17-37)27-34-28(36-35-27)24-8-4-5-13-31-24/h1-14,18,22H,15-17H2,(H,34,35,36)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	6	n/a	n/a	n/a	n/a	7.5	n/a
Bayer Intellectual Property GmbH US Patent					Assay Description Akt1 inhibitory activity of compounds of the present invention may be quantified0 employing the Akt1 TR-FRET assay as described in the following para...				US Patent US8957064 (2015) BindingDB Entry DOI: 10.7270/Q2Z60MRP
					More data for this Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase (Homo sapiens (Human))	BDBM145952 (US8957064, 70.0) Show SMILES C(N1CC(C1)c1n[nH]c(n1)-c1ccccn1)c1ccc(cc1)-c1nc2nc(nn2cc1-c1ccccc1)C1CC1 Show InChI InChI=1S/C31H27N9/c1-2-6-21(7-3-1)25-19-40-31(35-29(38-40)23-13-14-23)33-27(25)22-11-9-20(10-12-22)16-39-17-24(18-39)28-34-30(37-36-28)26-8-4-5-15-32-26/h1-12,15,19,23-24H,13-14,16-18H2,(H,34,36,37)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	7	n/a	n/a	n/a	n/a	7.5	n/a
Bayer Intellectual Property GmbH US Patent					Assay Description Akt1 inhibitory activity of compounds of the present invention may be quantified0 employing the Akt1 TR-FRET assay as described in the following para...				US Patent US8957064 (2015) BindingDB Entry DOI: 10.7270/Q2Z60MRP
					More data for this Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase (Homo sapiens (Human))	BDBM145955 (US8957064, 72.1) Show SMILES CSc1nc2nc(-c3ccc(CN4CCC(CC4)c4n[nH]c(n4)-c4ccccn4)cc3)c(cn2n1)-c1ccccc1 Show InChI InChI=1S/C31H29N9S/c1-41-31-35-30-33-27(25(20-40(30)38-31)22-7-3-2-4-8-22)23-12-10-21(11-13-23)19-39-17-14-24(15-18-39)28-34-29(37-36-28)26-9-5-6-16-32-26/h2-13,16,20,24H,14-15,17-19H2,1H3,(H,34,36,37)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	7	n/a	n/a	n/a	n/a	7.5	n/a
Bayer Intellectual Property GmbH US Patent					Assay Description Akt1 inhibitory activity of compounds of the present invention may be quantified0 employing the Akt1 TR-FRET assay as described in the following para...				US Patent US8957064 (2015) BindingDB Entry DOI: 10.7270/Q2Z60MRP
					More data for this Ligand-Target Pair
RAC-beta serine/threonine-protein kinase (Homo sapiens (Human))	BDBM145932 (US8957064, 53.0) Show SMILES Cc1cccc(n1)-c1nc(n[nH]1)C1CCN(Cc2ccc(cc2)-c2nc3ncc(Br)n3cc2-c2ccc(F)cc2)CC1 Show InChI InChI=1S/C32H28BrFN8/c1-20-3-2-4-27(36-20)31-38-30(39-40-31)24-13-15-41(16-14-24)18-21-5-7-23(8-6-21)29-26(22-9-11-25(34)12-10-22)19-42-28(33)17-35-32(42)37-29/h2-12,17,19,24H,13-16,18H2,1H3,(H,38,39,40)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	7	n/a	n/a	n/a	n/a	7.5	n/a
Bayer Intellectual Property GmbH US Patent					Assay Description Akt2 inhibitory activity of compounds of the present invention was quantified employing the Akt2 TR-FRET assay as described in the following paragrap...				US Patent US8957064 (2015) BindingDB Entry DOI: 10.7270/Q2Z60MRP
					More data for this Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase (Homo sapiens (Human))	BDBM145888 (US8957064, 25.0) Show SMILES Cc1cnc2nc(-c3ccc(CN4CC(C4)c4n[nH]c(n4)-c4cccc(C)n4)cc3)c(cn12)-c1ccccc1 Show InChI InChI=1S/C31H28N8/c1-20-7-6-10-27(33-20)30-35-29(36-37-30)25-17-38(18-25)16-22-11-13-24(14-12-22)28-26(23-8-4-3-5-9-23)19-39-21(2)15-32-31(39)34-28/h3-15,19,25H,16-18H2,1-2H3,(H,35,36,37)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	7	n/a	n/a	n/a	n/a	7.5	n/a
Bayer Intellectual Property GmbH US Patent					Assay Description Akt1 inhibitory activity of compounds of the present invention may be quantified0 employing the Akt1 TR-FRET assay as described in the following para...				US Patent US8957064 (2015) BindingDB Entry DOI: 10.7270/Q2Z60MRP
					More data for this Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase (Homo sapiens (Human))	BDBM145895 (US8957064, 32.0) Show SMILES COC(=O)c1cnn2cc(-c3ccc(F)cc3F)c(nc12)-c1ccc(CN2CC(C2)c2n[nH]c(n2)-c2ccccn2)cc1 Show InChI InChI=1S/C31H24F2N8O2/c1-43-31(42)23-13-35-41-17-24(22-10-9-21(32)12-25(22)33)27(36-30(23)41)19-7-5-18(6-8-19)14-40-15-20(16-40)28-37-29(39-38-28)26-4-2-3-11-34-26/h2-13,17,20H,14-16H2,1H3,(H,37,38,39)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	7	n/a	n/a	n/a	n/a	7.5	n/a
Bayer Intellectual Property GmbH US Patent					Assay Description Akt1 inhibitory activity of compounds of the present invention may be quantified0 employing the Akt1 TR-FRET assay as described in the following para...				US Patent US8957064 (2015) BindingDB Entry DOI: 10.7270/Q2Z60MRP
					More data for this Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase (Homo sapiens (Human))	BDBM145909 (US8957064, 44.0) Show SMILES Cc1nc2nc(-c3ccc(CN4CC(C4)c4n[nH]c(n4)-c4ccccn4)cc3)c(-c3ccccc3)c(C)n2n1 Show InChI InChI=1S/C30H27N9/c1-19-26(22-8-4-3-5-9-22)27(33-30-32-20(2)37-39(19)30)23-13-11-21(12-14-23)16-38-17-24(18-38)28-34-29(36-35-28)25-10-6-7-15-31-25/h3-15,24H,16-18H2,1-2H3,(H,34,35,36)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	7	n/a	n/a	n/a	n/a	7.5	n/a
Bayer Intellectual Property GmbH US Patent					Assay Description Akt1 inhibitory activity of compounds of the present invention may be quantified0 employing the Akt1 TR-FRET assay as described in the following para...				US Patent US8957064 (2015) BindingDB Entry DOI: 10.7270/Q2Z60MRP
					More data for this Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase (Homo sapiens (Human))	BDBM145919 (US8957064, 48.0) Show SMILES COC(=O)c1cnn2cc(c(nc12)-c1ccc(CN2CCC(CC2)c2n[nH]c(n2)-c2cccc(C)n2)cc1)-c1c(F)cccc1F |(-11.96,4.7,;-11.56,3.21,;-10.07,2.81,;-8.98,3.9,;-9.67,1.32,;-10.58,.08,;-9.67,-1.17,;-8.21,-.69,;-6.88,-1.46,;-5.54,-.69,;-5.54,.85,;-6.88,1.62,;-8.21,.85,;-4.21,1.62,;-2.88,.85,;-1.54,1.62,;-1.54,3.16,;-.21,3.93,;1.13,3.16,;1.13,1.62,;2.46,.85,;3.79,1.62,;3.79,3.16,;2.46,3.93,;5.13,.85,;5.13,-.69,;6.59,-1.17,;7.5,.08,;6.59,1.32,;8.98,.47,;10.07,-.61,;11.56,-.22,;11.96,1.27,;10.87,2.36,;11.27,3.85,;9.38,1.96,;-2.88,3.93,;-4.21,3.16,;-4.77,-2.03,;-5.54,-3.36,;-7.08,-3.36,;-4.77,-4.7,;-3.23,-4.7,;-2.46,-3.36,;-3.23,-2.03,;-2.46,-.69,)| Show InChI InChI=1S/C34H30F2N8O2/c1-20-5-3-8-28(38-20)32-40-31(41-42-32)23-13-15-43(16-14-23)18-21-9-11-22(12-10-21)30-25(29-26(35)6-4-7-27(29)36)19-44-33(39-30)24(17-37-44)34(45)46-2/h3-12,17,19,23H,13-16,18H2,1-2H3,(H,40,41,42)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	7	n/a	n/a	n/a	n/a	7.5	n/a
Bayer Intellectual Property GmbH US Patent					Assay Description Akt1 inhibitory activity of compounds of the present invention may be quantified0 employing the Akt1 TR-FRET assay as described in the following para...				US Patent US8957064 (2015) BindingDB Entry DOI: 10.7270/Q2Z60MRP
					More data for this Ligand-Target Pair
Sodium/hydrogen exchanger isoform 3 (Sus scrofa)	BDBM50196789 (CHEMBL3892788) Show SMILES Cl.Cc1nnc(C)n1-c1ccc(O[C@@H]2[C@H](Cc3c2cc(Cl)cc3Cl)N2CC[C@@H](O)C2)c(F)c1 |r| Show InChI InChI=1S/C23H23Cl2FN4O2.ClH/c1-12-27-28-13(2)30(12)15-3-4-22(20(26)9-15)32-23-18-7-14(24)8-19(25)17(18)10-21(23)29-6-5-16(31)11-29;/h3-4,7-9,16,21,23,31H,5-6,10-11H2,1-2H3;1H/t16-,21+,23+;/m1./s1	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	7.80	n/a	n/a	n/a	n/a	n/a	n/a
Sanofi-Aventis Deutschland GmbH Curated by ChEMBL					Assay Description Inhibition of pig NHE3 expressed in LAP1 cell assessed as intracellular pH recovery measured for 2 mins by CECF-AM dye based FLIPR assay				J Med Chem 59: 8812-8829 (2016) Article DOI: 10.1021/acs.jmedchem.6b00624 BindingDB Entry DOI: 10.7270/Q2FX7CDJ
					More data for this Ligand-Target Pair
RAC-beta serine/threonine-protein kinase (Homo sapiens (Human))	BDBM145910 (US8957064, 44.1) Show SMILES Cc1nc2nc(-c3ccc(CN4CC(C4)c4n[nH]c(n4)-c4cccc(C)n4)cc3)c(-c3ccccc3)c(C)n2n1 Show InChI InChI=1S/C31H29N9/c1-19-8-7-11-26(32-19)30-35-29(36-37-30)25-17-39(18-25)16-22-12-14-24(15-13-22)28-27(23-9-5-4-6-10-23)20(2)40-31(34-28)33-21(3)38-40/h4-15,25H,16-18H2,1-3H3,(H,35,36,37)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	8	n/a	n/a	n/a	n/a	7.5	n/a
Bayer Intellectual Property GmbH US Patent					Assay Description Akt2 inhibitory activity of compounds of the present invention was quantified employing the Akt2 TR-FRET assay as described in the following paragrap...				US Patent US8957064 (2015) BindingDB Entry DOI: 10.7270/Q2Z60MRP
					More data for this Ligand-Target Pair

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