Compile Data Set for Download or QSAR

Found 749 hits with Last Name = 'thomas' and Initial = 'ag'   

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
Glutamate carboxypeptidase 2 (Homo sapiens (Human))	BDBM17659 ((R,S)-2-phosphonomethylpentanedioic acid | 2-(phos...) Show SMILES OC(=O)CCC(CP(O)(O)=O)C(O)=O Show InChI InChI=1S/C6H11O7P/c7-5(8)2-1-4(6(9)10)3-14(11,12)13/h4H,1-3H2,(H,7,8)(H,9,10)(H2,11,12,13)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	PDB PubMed	0.200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Guilford Pharmaceuticals Inc. Curated by ChEMBL					Assay Description Concentration of the compound required for the neuroprotective effect determined by inhibition of GCP II				Bioorg Med Chem Lett 13: 2097-100 (2003) BindingDB Entry DOI: 10.7270/Q2Z60NF2
					More data for this Ligand-Target Pair				3D Structure (crystal)
Bacterial leucyl aminopeptidase (Vibrio proteolyticus)	BDBM50129200 ((R)-2-Amino-4-methyl-pentanoic acid hydroxyamide |...) Show SMILES CC(C)C[C@@H](N)C(=O)NO Show InChI InChI=1S/C6H14N2O2/c1-4(2)3-5(7)6(9)8-10/h4-5,10H,3,7H2,1-2H3,(H,8,9)/t5-/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	PubMed	2	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Guilford Pharmaceuticals Inc. Curated by ChEMBL					Assay Description Inhibition of metalloprotease from family M28, Aeromonas proteolytica aminopeptidase				Bioorg Med Chem Lett 13: 2097-100 (2003) BindingDB Entry DOI: 10.7270/Q2Z60NF2
					More data for this Ligand-Target Pair
D-amino-acid oxidase (Homo sapiens (Human))	BDBM50117763 (CHEMBL3613921 | US9505753, 5u) Show SMILES Oc1nn(Cc2cccc3ccccc23)c(=O)[nH]c1=O Show InChI InChI=1S/C14H11N3O3/c18-12-13(19)16-17(14(20)15-12)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H,8H2,(H,16,19)(H,15,18,20)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	60	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Johns Hopkins University Curated by ChEMBL					Assay Description Competitive inhibition of recombinant human DAAO expressed in HEK cells by double reciprocal plot analysis in presence of D-serine				J Med Chem 58: 7258-72 (2015) Article DOI: 10.1021/acs.jmedchem.5b00482 BindingDB Entry DOI: 10.7270/Q2SF2XZQ
					More data for this Ligand-Target Pair
Bacterial leucyl aminopeptidase (Vibrio proteolyticus)	BDBM50129202 ((S)-2-Amino-4-methyl-pentanoic acid hydroxyamide |...) Show SMILES CC(C)C[C@H](N)C(=O)NO Show InChI InChI=1S/C6H14N2O2/c1-4(2)3-5(7)6(9)8-10/h4-5,10H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	PubMed	350	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Guilford Pharmaceuticals Inc. Curated by ChEMBL					Assay Description Inhibition of metalloprotease from family M28, Aeromonas proteolytica aminopeptidase				Bioorg Med Chem Lett 13: 2097-100 (2003) BindingDB Entry DOI: 10.7270/Q2Z60NF2
					More data for this Ligand-Target Pair
Glutaminase kidney isoform, mitochondrial (Homo sapiens (Human))	BDBM108460 (CHEMBL2178393 | US11191732, Example 1 | US8604016,...) Show SMILES Nc1nnc(CCSCCc2nnc(NC(=O)Cc3ccccc3)s2)s1 Show InChI InChI=1S/C16H18N6OS3/c17-15-21-19-13(25-15)6-8-24-9-7-14-20-22-16(26-14)18-12(23)10-11-4-2-1-3-5-11/h1-5H,6-10H2,(H2,17,21)(H,18,22,23)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL 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
Johns Hopkins University Curated by ChEMBL					Assay Description Uncompetitive inhibition of human kidney glutaminase (124 to 669) assessed as reduction of glutamine hydrolysis by double-reciprocal plot analysis				J Med Chem 55: 10551-63 (2012) Article DOI: 10.1021/jm301191p BindingDB Entry DOI: 10.7270/Q2VD70M7
					More data for this Ligand-Target Pair
Androgen receptor (Homo sapiens (Human))	BDBM50432188 (CHEMBL2346976) Show SMILES CC(=O)N1CCN(CCOc2ccc(cc2)C2CCN(CC2)C2=Nn3c(CC2)nnc3C(F)(F)F)CC1 |t:24| Show InChI InChI=1S/C25H32F3N7O2/c1-18(36)33-14-12-32(13-15-33)16-17-37-21-4-2-19(3-5-21)20-8-10-34(11-9-20)23-7-6-22-29-30-24(25(26,27)28)35(22)31-23/h2-5,20H,6-17H2,1H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem	Article PubMed	2.20E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Displacement of [3H]R1881 from full length androgen receptor in human LNCAP cells				Bioorg Med Chem Lett 23: 1945-8 (2013) Article DOI: 10.1016/j.bmcl.2013.02.056 BindingDB Entry DOI: 10.7270/Q21J9C5N
					More data for this Ligand-Target Pair
Androgen receptor (Rattus norvegicus (Rat))	BDBM50432188 (CHEMBL2346976) Show SMILES CC(=O)N1CCN(CCOc2ccc(cc2)C2CCN(CC2)C2=Nn3c(CC2)nnc3C(F)(F)F)CC1 |t:24| Show InChI InChI=1S/C25H32F3N7O2/c1-18(36)33-14-12-32(13-15-33)16-17-37-21-4-2-19(3-5-21)20-8-10-34(11-9-20)23-7-6-22-29-30-24(25(26,27)28)35(22)31-23/h2-5,20H,6-17H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem	Article PubMed	5.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Binding affinity to rat androgen receptor ligand binding domain by fluorescence polarization assay				Bioorg Med Chem Lett 23: 1945-8 (2013) Article DOI: 10.1016/j.bmcl.2013.02.056 BindingDB Entry DOI: 10.7270/Q21J9C5N
					More data for this Ligand-Target Pair
D-amino-acid oxidase (Sus scrofa (pig))	BDBM50031467 (5-HYDROXY-2-(HYDROXYMETHYL)-4H-PYRAN-4-ONE | 5-Hyd...) Show SMILES OCc1cc(=O)c(O)co1 Show InChI InChI=1S/C6H6O4/c7-2-4-1-5(8)6(9)3-10-4/h1,3,7,9H,2H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	Article PubMed	2.10E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Johns Hopkins University Curated by ChEMBL					Assay Description Competitive inhibition of pig kidney DAAO using D-Alanine as substrate by Michaelis-Menten plot analysis				Bioorg Med Chem Lett 23: 3910-3 (2013) Article DOI: 10.1016/j.bmcl.2013.04.062 BindingDB Entry DOI: 10.7270/Q2K35W2G
					More data for this Ligand-Target Pair
Mu-type opioid receptor (Rattus norvegicus (rat))	BDBM50509099 (CHEMBL4565294) Show SMILES COc1ccccc1S(=O)(=O)Nc1ccc(C)cc1Oc1ccc(cc1)C(N)=N Show InChI InChI=1S/C21H21N3O4S/c1-14-7-12-17(24-29(25,26)20-6-4-3-5-18(20)27-2)19(13-14)28-16-10-8-15(9-11-16)21(22)23/h3-13,24H,1-2H3,(H3,22,23)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	7.27E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Eisai Co., Ltd. Curated by ChEMBL					Assay Description Displacement of [3H]DAMGO from mu opioid receptor in rat brain after 60 mins by liquid scintillation counting method				J Med Chem 62: 8631-8641 (2019) Article DOI: 10.1021/acs.jmedchem.9b01003 BindingDB Entry DOI: 10.7270/Q2125WZT
					More data for this Ligand-Target Pair
Delta-type opioid receptor (Rattus norvegicus (rat))	BDBM50509099 (CHEMBL4565294) Show SMILES COc1ccccc1S(=O)(=O)Nc1ccc(C)cc1Oc1ccc(cc1)C(N)=N Show InChI InChI=1S/C21H21N3O4S/c1-14-7-12-17(24-29(25,26)20-6-4-3-5-18(20)27-2)19(13-14)28-16-10-8-15(9-11-16)21(22)23/h3-13,24H,1-2H3,(H3,22,23)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	2.20E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Eisai Co., Ltd. Curated by ChEMBL					Assay Description Displacement of [3H]DADLE from delta opioid receptor in rat brain after 60 mins by liquid scintillation counting method				J Med Chem 62: 8631-8641 (2019) Article DOI: 10.1021/acs.jmedchem.9b01003 BindingDB Entry DOI: 10.7270/Q2125WZT
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Rattus norvegicus (rat))	BDBM50509099 (CHEMBL4565294) Show SMILES COc1ccccc1S(=O)(=O)Nc1ccc(C)cc1Oc1ccc(cc1)C(N)=N Show InChI InChI=1S/C21H21N3O4S/c1-14-7-12-17(24-29(25,26)20-6-4-3-5-18(20)27-2)19(13-14)28-16-10-8-15(9-11-16)21(22)23/h3-13,24H,1-2H3,(H3,22,23)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.43E+6	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Eisai Co., Ltd. Curated by ChEMBL					Assay Description Displacement of [3H]U-69,593 from kappa opioid receptor in rat brain after 60 mins by liquid scintillation counting method				J Med Chem 62: 8631-8641 (2019) Article DOI: 10.1021/acs.jmedchem.9b01003 BindingDB Entry DOI: 10.7270/Q2125WZT
					More data for this Ligand-Target Pair
Delta-type opioid receptor (Rattus norvegicus (rat))	BDBM50509101 (CHEMBL4460098) Show SMILES COc1ccccc1S(=O)(=O)Nc1ccc(C)cc1Oc1ccc2c(N)nccc2c1 Show InChI InChI=1S/C23H21N3O4S/c1-15-7-10-19(26-31(27,28)22-6-4-3-5-20(22)29-2)21(13-15)30-17-8-9-18-16(14-17)11-12-25-23(18)24/h3-14,26H,1-2H3,(H2,24,25)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	Article PubMed	2.47E+6	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Eisai Co., Ltd. Curated by ChEMBL					Assay Description Displacement of [3H]DADLE from delta opioid receptor in rat brain after 60 mins by liquid scintillation counting method				J Med Chem 62: 8631-8641 (2019) Article DOI: 10.1021/acs.jmedchem.9b01003 BindingDB Entry DOI: 10.7270/Q2125WZT
					More data for this Ligand-Target Pair
Mu-type opioid receptor (Rattus norvegicus (rat))	BDBM50509101 (CHEMBL4460098) Show SMILES COc1ccccc1S(=O)(=O)Nc1ccc(C)cc1Oc1ccc2c(N)nccc2c1 Show InChI InChI=1S/C23H21N3O4S/c1-15-7-10-19(26-31(27,28)22-6-4-3-5-20(22)29-2)21(13-15)30-17-8-9-18-16(14-17)11-12-25-23(18)24/h3-14,26H,1-2H3,(H2,24,25)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	Article PubMed	3.73E+6	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Eisai Co., Ltd. Curated by ChEMBL					Assay Description Displacement of [3H]DAMGO from mu opioid receptor in rat brain after 60 mins by liquid scintillation counting method				J Med Chem 62: 8631-8641 (2019) Article DOI: 10.1021/acs.jmedchem.9b01003 BindingDB Entry DOI: 10.7270/Q2125WZT
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Rattus norvegicus (rat))	BDBM50509101 (CHEMBL4460098) Show SMILES COc1ccccc1S(=O)(=O)Nc1ccc(C)cc1Oc1ccc2c(N)nccc2c1 Show InChI InChI=1S/C23H21N3O4S/c1-15-7-10-19(26-31(27,28)22-6-4-3-5-20(22)29-2)21(13-15)30-17-8-9-18-16(14-17)11-12-25-23(18)24/h3-14,26H,1-2H3,(H2,24,25)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	Article PubMed	1.21E+7	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Eisai Co., Ltd. Curated by ChEMBL					Assay Description Displacement of [3H]U-69,593 from kappa opioid receptor in rat brain after 60 mins by liquid scintillation counting method				J Med Chem 62: 8631-8641 (2019) Article DOI: 10.1021/acs.jmedchem.9b01003 BindingDB Entry DOI: 10.7270/Q2125WZT
					More data for this Ligand-Target Pair
Glutamate carboxypeptidase 2 [44-750] (Homo sapiens (Human))	BDBM17759 ((2S)-2-(phosphonomethyl)pentanedioic acid | (S)-2-...) Show SMILES OC(=O)CC[C@H](CP(O)(O)=O)C(O)=O |r| Show InChI InChI=1S/C6H11O7P/c7-5(8)2-1-4(6(9)10)3-14(11,12)13/h4H,1-3H2,(H,7,8)(H,9,10)(H2,11,12,13)/t4-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase MCE MMDB PC cid PC sid PDB UniChem Similars	MMDB PDB Article PubMed	n/a	n/a	0.100	n/a	n/a	n/a	n/a	7.4	37
Guilford					Assay Description GCPII activity in vitro is monitored through the hydrolysis [3H]NAAG to NAA and [3H]Glu. The radioactivity-based assay was miniaturized to a 96-well ...				J Med Chem 48: 2319-24 (2005) Article DOI: 10.1021/jm049258g BindingDB Entry DOI: 10.7270/Q2D50K77
					More data for this Ligand-Target Pair				3D Structure (crystal)
Glutamate carboxypeptidase 2 [44-750] (Homo sapiens (Human))	BDBM17659 ((R,S)-2-phosphonomethylpentanedioic acid | 2-(phos...) Show SMILES OC(=O)CCC(CP(O)(O)=O)C(O)=O Show InChI InChI=1S/C6H11O7P/c7-5(8)2-1-4(6(9)10)3-14(11,12)13/h4H,1-3H2,(H,7,8)(H,9,10)(H2,11,12,13)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	0.300	n/a	n/a	n/a	n/a	7.4	37
Guilford					Assay Description GCPII activity in vitro is monitored through the hydrolysis [3H]NAAG to NAA and [3H]Glu. The radioactivity-based assay was miniaturized to a 96-well ...				J Med Chem 48: 2319-24 (2005) Article DOI: 10.1021/jm049258g BindingDB Entry DOI: 10.7270/Q2D50K77
					More data for this Ligand-Target Pair				3D Structure (crystal)
Glutamate carboxypeptidase 2 (Homo sapiens (Human))	BDBM17659 ((R,S)-2-phosphonomethylpentanedioic acid | 2-(phos...) Show SMILES OC(=O)CCC(CP(O)(O)=O)C(O)=O Show InChI InChI=1S/C6H11O7P/c7-5(8)2-1-4(6(9)10)3-14(11,12)13/h4H,1-3H2,(H,7,8)(H,9,10)(H2,11,12,13)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	PDB PubMed	n/a	n/a	0.300	n/a	n/a	n/a	n/a	n/a	n/a
Guilford Pharmaceuticals Inc. Curated by ChEMBL					Assay Description Inhibition of Glutamate carboxypeptidase II				Bioorg Med Chem Lett 13: 2097-100 (2003) BindingDB Entry DOI: 10.7270/Q2Z60NF2
					More data for this Ligand-Target Pair				3D Structure (crystal)
Serine-protein kinase ATM (Homo sapiens (Human))	BDBM50459018 (CHEMBL4166405) Show SMILES COCc1ccc(cn1)-c1cc2c(N[C@@H](C)c3ccn(C)n3)c(cnc2cc1F)C(N)=O |r| Show InChI InChI=1S/C23H23FN6O2/c1-13(20-6-7-30(2)29-20)28-22-17-8-16(14-4-5-15(12-32-3)26-10-14)19(24)9-21(17)27-11-18(22)23(25)31/h4-11,13H,12H2,1-3H3,(H2,25,31)(H,27,28)/t13-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.600	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of ATM (unknown origin) using p53 as substrate incubated for 30 mins followed by substrate addition measured after 2 hrs in presence of AT...				J Med Chem 59: 6281-92 (2016) Article DOI: 10.1021/acs.jmedchem.6b00519 BindingDB Entry DOI: 10.7270/Q2NV9NR8
					More data for this Ligand-Target Pair
Serine-protein kinase ATM (Homo sapiens (Human))	BDBM50535970 (CHEMBL4569967) Show SMILES O=c1cc(oc(c1)-c1cccc2Cc3ccccc3Sc12)N1CCOCC1 Show InChI InChI=1S/C22H19NO3S/c24-17-13-19(26-21(14-17)23-8-10-25-11-9-23)18-6-3-5-16-12-15-4-1-2-7-20(15)27-22(16)18/h1-7,13-14H,8-12H2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.800	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of ATM (unknown origin) using p53 as substrate incubated for 30 mins followed by substrate addition measured after 2 hrs in presence of AT...				J Med Chem 59: 6281-92 (2016) Article DOI: 10.1021/acs.jmedchem.6b00519 BindingDB Entry DOI: 10.7270/Q2NV9NR8
					More data for this Ligand-Target Pair
Serine-protein kinase ATM (Homo sapiens (Human))	BDBM50459007 (CHEMBL4218734) Show SMILES COCc1ccc(cn1)-c1ccc2ncc(C(N)=O)c(N[C@@H](C)C3CCOCC3)c2c1 |r| Show InChI InChI=1S/C24H28N4O3/c1-15(16-7-9-31-10-8-16)28-23-20-11-17(18-3-5-19(14-30-2)26-12-18)4-6-22(20)27-13-21(23)24(25)29/h3-6,11-13,15-16H,7-10,14H2,1-2H3,(H2,25,29)(H,27,28)/t15-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	<1.20	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of ATM (unknown origin) using p53 as substrate incubated for 30 mins followed by substrate addition measured after 2 hrs in presence of AT...				J Med Chem 59: 6281-92 (2016) Article DOI: 10.1021/acs.jmedchem.6b00519 BindingDB Entry DOI: 10.7270/Q2NV9NR8
					More data for this Ligand-Target Pair
Serine-protein kinase ATM (Homo sapiens (Human))	BDBM50535972 (CHEMBL4565988) Show SMILES C[C@@H](Nc1c(cnc2ccc(cc12)-c1cccnc1)C(N)=O)c1ccc(Cl)cc1 |r| Show InChI InChI=1S/C23H19ClN4O/c1-14(15-4-7-18(24)8-5-15)28-22-19-11-16(17-3-2-10-26-12-17)6-9-21(19)27-13-20(22)23(25)29/h2-14H,1H3,(H2,25,29)(H,27,28)/t14-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of ATM (unknown origin) using p53 as substrate incubated for 30 mins followed by substrate addition measured after 2 hrs in presence of AT...				J Med Chem 59: 6281-92 (2016) Article DOI: 10.1021/acs.jmedchem.6b00519 BindingDB Entry DOI: 10.7270/Q2NV9NR8
					More data for this Ligand-Target Pair
Serine-protein kinase ATM (Homo sapiens (Human))	BDBM50208517 (2-morpholin-4-yl-6-thianthren-1-yl-pyran-4-one | C...) Show SMILES O=c1cc(oc(c1)-c1cccc2Sc3ccccc3Sc12)N1CCOCC1 Show InChI InChI=1S/C21H17NO3S2/c23-14-12-16(25-20(13-14)22-8-10-24-11-9-22)15-4-3-7-19-21(15)27-18-6-2-1-5-17(18)26-19/h1-7,12-13H,8-11H2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents	PDB Article PubMed	n/a	n/a	<2	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of ATM (unknown origin) using p53 as substrate incubated for 30 mins followed by substrate addition measured after 2 hrs in presence of AT...				J Med Chem 59: 6281-92 (2016) Article DOI: 10.1021/acs.jmedchem.6b00519 BindingDB Entry DOI: 10.7270/Q2NV9NR8
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cystine/glutamate transporter (Homo sapiens (Human))	BDBM50126160 (CHEMBL3629669) Show SMILES COc1ccc(CN2CCN(CC(=O)c3ccc(OC(C)C)c(c3)-n3c(CN4CCN(CC4)C(=O)COc4ccc(Cl)cc4)nc4ccccc4c3=O)CC2)cc1 |(13.56,-8.32,;14.63,-7.72,;14.64,-6.18,;15.98,-5.41,;15.99,-3.87,;14.66,-3.1,;14.66,-1.55,;13.33,-.78,;13.34,.76,;12,1.53,;10.67,.77,;9.33,1.54,;8,.76,;8,-.47,;6.66,1.53,;6.67,3.07,;5.33,3.85,;4,3.08,;2.67,3.85,;2.67,5.4,;1.61,6.02,;3.74,6.01,;4,1.54,;5.33,.77,;2.66,.77,;2.66,-.77,;3.99,-1.54,;3.99,-3.08,;5.32,-3.86,;5.32,-5.4,;3.98,-6.16,;2.65,-5.39,;2.66,-3.85,;3.97,-7.7,;5.04,-8.32,;2.64,-8.47,;2.63,-10.01,;1.29,-10.77,;1.28,-12.31,;-.06,-13.07,;-1.39,-12.29,;-2.46,-12.9,;-1.38,-10.75,;-.04,-9.99,;1.33,-1.54,;,-.77,;-1.33,-1.54,;-2.68,-.77,;-2.68,.77,;-1.33,1.54,;,.77,;1.33,1.54,;1.33,2.77,;10.67,-.77,;12,-1.55,;13.32,-3.86,;13.31,-5.4,)| Show InChI InChI=1S/C44H49ClN6O6/c1-31(2)57-41-17-10-33(40(52)28-48-20-18-47(19-21-48)27-32-8-13-35(55-3)14-9-32)26-39(41)51-42(46-38-7-5-4-6-37(38)44(51)54)29-49-22-24-50(25-23-49)43(53)30-56-36-15-11-34(45)12-16-36/h4-17,26,31H,18-25,27-30H2,1-3H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank 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
Columbia University Curated by ChEMBL					Assay Description Inhibition of Xct in human CCF-STTG1 cells assessed as glutamate release after 2 hrs by fluorometry				Bioorg Med Chem Lett 25: 4787-92 (2015) Article DOI: 10.1016/j.bmcl.2015.07.018 BindingDB Entry DOI: 10.7270/Q27H1MD5
					More data for this Ligand-Target Pair
DNA-dependent protein kinase catalytic subunit (Homo sapiens (Human))	BDBM50535972 (CHEMBL4565988) Show SMILES C[C@@H](Nc1c(cnc2ccc(cc12)-c1cccnc1)C(N)=O)c1ccc(Cl)cc1 |r| Show InChI InChI=1S/C23H19ClN4O/c1-14(15-4-7-18(24)8-5-15)28-22-19-11-16(17-3-2-10-26-12-17)6-9-21(19)27-13-20(22)23(25)29/h2-14H,1H3,(H2,25,29)(H,27,28)/t14-/m1/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
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of DNAPK (unknown origin) using p53-based peptide substrate preincubated for 5 min prior to ATP addition				J Med Chem 59: 6281-92 (2016) Article DOI: 10.1021/acs.jmedchem.6b00519 BindingDB Entry DOI: 10.7270/Q2NV9NR8
					More data for this Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (Homo sapiens (Human))	BDBM50535972 (CHEMBL4565988) Show SMILES C[C@@H](Nc1c(cnc2ccc(cc12)-c1cccnc1)C(N)=O)c1ccc(Cl)cc1 |r| Show InChI InChI=1S/C23H19ClN4O/c1-14(15-4-7-18(24)8-5-15)28-22-19-11-16(17-3-2-10-26-12-17)6-9-21(19)27-13-20(22)23(25)29/h2-14H,1H3,(H2,25,29)(H,27,28)/t14-/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	8	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human recombinant PI3Kalpha using PIP2/ATP as substrate incubated for 20 mins followed by substrate addition by Kinase Glo reagent base...				J Med Chem 59: 6281-92 (2016) Article DOI: 10.1021/acs.jmedchem.6b00519 BindingDB Entry DOI: 10.7270/Q2NV9NR8
					More data for this Ligand-Target Pair
Serine-protein kinase ATM (Homo sapiens (Human))	BDBM50535971 (CHEMBL4593348) Show SMILES CCC(CC)CNc1c(cnc2ccc(cc12)C#N)C(N)=O Show InChI InChI=1S/C17H20N4O/c1-3-11(4-2)9-21-16-13-7-12(8-18)5-6-15(13)20-10-14(16)17(19)22/h5-7,10-11H,3-4,9H2,1-2H3,(H2,19,22)(H,20,21)	PDB 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
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of ATM (unknown origin) using p53 as substrate incubated for 30 mins followed by substrate addition measured after 2 hrs in presence of AT...				J Med Chem 59: 6281-92 (2016) Article DOI: 10.1021/acs.jmedchem.6b00519 BindingDB Entry DOI: 10.7270/Q2NV9NR8
					More data for this Ligand-Target Pair
Sphingomyelin phosphodiesterase 3 (Homo sapiens)	BDBM50521402 (CHEMBL4471834) Show SMILES CCOc1cc(cc(OCC)c1O)-c1nc(c([nH]1)-c1cccs1)-c1ccccc1 Show InChI InChI=1S/C23H22N2O3S/c1-3-27-17-13-16(14-18(22(17)26)28-4-2)23-24-20(15-9-6-5-7-10-15)21(25-23)19-11-8-12-29-19/h5-14,26H,3-4H2,1-2H3,(H,24,25)	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
Johns Hopkins University Curated by ChEMBL					Assay Description Inhibition of human recombinant nSMase expressed in HEK293 cells using sphingomyelin as substrate by alkaline phosphatase, choline oxidase and horser...				Eur J Med Chem 170: 276-289 (2019) Article DOI: 10.1016/j.ejmech.2019.03.015 BindingDB Entry DOI: 10.7270/Q27H1NZR
					More data for this Ligand-Target Pair
Serine-protein kinase ATM (Homo sapiens (Human))	BDBM50459011 (CHEMBL4215266) Show SMILES COCc1ccc(cn1)-c1cc2c(N[C@@H](C)c3nn(C)cc3C)c(cnc2cc1F)C(N)=O |r| Show InChI InChI=1S/C24H25FN6O2/c1-13-11-31(3)30-22(13)14(2)29-23-18-7-17(15-5-6-16(12-33-4)27-9-15)20(25)8-21(18)28-10-19(23)24(26)32/h5-11,14H,12H2,1-4H3,(H2,26,32)(H,28,29)/t14-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of ATM phosphorylation at Ser-1981 residue in human HT-29 cells incubated for 1 hr followed by X-ray irradiation by Hoechst staining based...				J Med Chem 59: 6281-92 (2016) Article DOI: 10.1021/acs.jmedchem.6b00519 BindingDB Entry DOI: 10.7270/Q2NV9NR8
					More data for this Ligand-Target Pair
Cystine/glutamate transporter (Homo sapiens (Human))	BDBM50126159 (CHEMBL3629668) Show SMILES CC(C)Oc1ccc(cc1-n1c(CN2CCN(CC2)C(=O)COc2ccc(Cl)cc2)nc2ccccc2c1=O)C(=O)CN1CCN(CC=C)CC1 |(1.61,6.02,;2.67,5.4,;3.74,6.01,;2.67,3.85,;4,3.08,;5.33,3.85,;6.67,3.07,;6.66,1.53,;5.33,.77,;4,1.54,;2.66,.77,;2.66,-.77,;3.99,-1.54,;3.99,-3.08,;5.32,-3.86,;5.32,-5.4,;3.98,-6.16,;2.65,-5.39,;2.66,-3.85,;3.97,-7.7,;5.04,-8.33,;2.64,-8.47,;2.63,-10.01,;1.29,-10.77,;1.28,-12.31,;-.06,-13.07,;-1.39,-12.29,;-2.46,-12.9,;-1.38,-10.75,;-.04,-9.99,;1.33,-1.54,;,-.77,;-1.33,-1.54,;-2.68,-.77,;-2.68,.77,;-1.33,1.54,;,.77,;1.33,1.54,;1.33,2.77,;8,.76,;8,-.47,;9.33,1.54,;10.67,.77,;12,1.53,;13.34,.76,;13.33,-.78,;14.66,-1.55,;14.66,-3.1,;15.72,-3.71,;12,-1.55,;10.67,-.77,)| Show InChI InChI=1S/C39H45ClN6O5/c1-4-15-42-16-18-43(19-17-42)25-35(47)29-9-14-36(51-28(2)3)34(24-29)46-37(41-33-8-6-5-7-32(33)39(46)49)26-44-20-22-45(23-21-44)38(48)27-50-31-12-10-30(40)11-13-31/h4-14,24,28H,1,15-23,25-27H2,2-3H3	PDB Reactome pathway KEGG UniProtKB/SwissProt 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
Columbia University Curated by ChEMBL					Assay Description Inhibition of Xct in human CCF-STTG1 cells assessed as glutamate release after 2 hrs by fluorometry				Bioorg Med Chem Lett 25: 4787-92 (2015) Article DOI: 10.1016/j.bmcl.2015.07.018 BindingDB Entry DOI: 10.7270/Q27H1MD5
					More data for this Ligand-Target Pair
Cystine/glutamate transporter (Homo sapiens (Human))	BDBM50126156 (CHEMBL3629579) Show SMILES CC(C)Oc1ccc(cc1-n1c(CN2CCN(CC2)C(=O)COc2ccc(Cl)cc2)nc2ccccc2c1=O)C(=O)CN1CCOCC1 |(1.61,6.02,;2.67,5.4,;3.74,6.01,;2.67,3.85,;4,3.08,;5.33,3.85,;6.67,3.07,;6.66,1.53,;5.33,.77,;4,1.54,;2.66,.77,;2.66,-.77,;3.99,-1.54,;3.99,-3.08,;5.32,-3.86,;5.32,-5.4,;3.98,-6.16,;2.65,-5.39,;2.66,-3.85,;3.97,-7.7,;5.04,-8.33,;2.64,-8.47,;2.63,-10.01,;1.29,-10.77,;1.28,-12.31,;-.06,-13.07,;-1.39,-12.29,;-2.46,-12.9,;-1.38,-10.75,;-.04,-9.99,;1.33,-1.54,;,-.77,;-1.33,-1.54,;-2.68,-.77,;-2.68,.77,;-1.33,1.54,;,.77,;1.33,1.54,;1.33,2.77,;8,.76,;8,-.47,;9.33,1.54,;10.67,.77,;12,1.53,;13.34,.76,;13.33,-.78,;12,-1.55,;10.67,-.77,)| Show InChI InChI=1S/C36H40ClN5O6/c1-25(2)48-33-12-7-26(32(43)22-40-17-19-46-20-18-40)21-31(33)42-34(38-30-6-4-3-5-29(30)36(42)45)23-39-13-15-41(16-14-39)35(44)24-47-28-10-8-27(37)9-11-28/h3-12,21,25H,13-20,22-24H2,1-2H3	PDB Reactome pathway KEGG UniProtKB/SwissProt 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
Columbia University Curated by ChEMBL					Assay Description Inhibition of Xct in human CCF-STTG1 cells assessed as glutamate release after 2 hrs by fluorometry				Bioorg Med Chem Lett 25: 4787-92 (2015) Article DOI: 10.1016/j.bmcl.2015.07.018 BindingDB Entry DOI: 10.7270/Q27H1MD5
					More data for this Ligand-Target Pair
Serine-protein kinase ATM (Homo sapiens (Human))	BDBM50535995 (CHEMBL4517663) Show SMILES COCc1ccc(cn1)-c1cc2c(N[C@@H](C)c3nn(C)cc3F)c(cnc2cc1F)C(N)=O |r| Show InChI InChI=1S/C23H22F2N6O2/c1-12(21-19(25)10-31(2)30-21)29-22-16-6-15(13-4-5-14(11-33-3)27-8-13)18(24)7-20(16)28-9-17(22)23(26)32/h4-10,12H,11H2,1-3H3,(H2,26,32)(H,28,29)/t12-/m0/s1	PDB UniProtKB/SwissProt antibodypedia 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
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of ATM phosphorylation at Ser-1981 residue in human HT-29 cells incubated for 1 hr followed by X-ray irradiation by Hoechst staining based...				J Med Chem 59: 6281-92 (2016) Article DOI: 10.1021/acs.jmedchem.6b00519 BindingDB Entry DOI: 10.7270/Q2NV9NR8
					More data for this Ligand-Target Pair
Sphingomyelin phosphodiesterase 3 (Homo sapiens)	BDBM50521405 (CHEMBL4551018) Show SMILES COc1cc(cc(OC)c1O)-c1nc(C)c([nH]1)-c1ccccc1 Show InChI InChI=1S/C18H18N2O3/c1-11-16(12-7-5-4-6-8-12)20-18(19-11)13-9-14(22-2)17(21)15(10-13)23-3/h4-10,21H,1-3H3,(H,19,20)	PDB KEGG UniProtKB/SwissProt 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
Johns Hopkins University Curated by ChEMBL					Assay Description Inhibition of human recombinant nSMase expressed in HEK293 cells using sphingomyelin as substrate by alkaline phosphatase, choline oxidase and horser...				Eur J Med Chem 170: 276-289 (2019) Article DOI: 10.1016/j.ejmech.2019.03.015 BindingDB Entry DOI: 10.7270/Q27H1NZR
					More data for this Ligand-Target Pair
Sphingomyelin phosphodiesterase 3 (Homo sapiens)	BDBM50521425 (CHEMBL4449305) Show SMILES COc1cc(cc(OC)c1O)-c1nc(-c2cccs2)c([nH]1)-c1cccs1 Show InChI InChI=1S/C19H16N2O3S2/c1-23-12-9-11(10-13(24-2)18(12)22)19-20-16(14-5-3-7-25-14)17(21-19)15-6-4-8-26-15/h3-10,22H,1-2H3,(H,20,21)	PDB KEGG UniProtKB/SwissProt 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
Johns Hopkins University Curated by ChEMBL					Assay Description Inhibition of human recombinant nSMase expressed in HEK293 cells using sphingomyelin as substrate by alkaline phosphatase, choline oxidase and horser...				Eur J Med Chem 170: 276-289 (2019) Article DOI: 10.1016/j.ejmech.2019.03.015 BindingDB Entry DOI: 10.7270/Q27H1NZR
					More data for this Ligand-Target Pair
Sphingomyelin phosphodiesterase 3 (Homo sapiens)	BDBM67506 (4-(4,5-diphenyl-1,3-dihydroimidazol-2-ylidene)-2,6...) Show SMILES COc1cc(cc(OC)c1O)-c1nc(c([nH]1)-c1ccccc1)-c1ccccc1 Show InChI InChI=1S/C23H20N2O3/c1-27-18-13-17(14-19(28-2)22(18)26)23-24-20(15-9-5-3-6-10-15)21(25-23)16-11-7-4-8-12-16/h3-14,26H,1-2H3,(H,24,25)	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	20	n/a	n/a	n/a	n/a	n/a	n/a
Johns Hopkins University Curated by ChEMBL					Assay Description Inhibition of human recombinant nSMase expressed in HEK293 cells using sphingomyelin as substrate by alkaline phosphatase, choline oxidase and horser...				Eur J Med Chem 170: 276-289 (2019) Article DOI: 10.1016/j.ejmech.2019.03.015 BindingDB Entry DOI: 10.7270/Q27H1NZR
					More data for this Ligand-Target Pair
Cystine/glutamate transporter (Homo sapiens (Human))	BDBM50126155 (CHEMBL3629578) Show SMILES CC(C)Oc1ccc(cc1-n1c(CN2CCN(CC2)C(=O)COc2ccc(Cl)cc2)nc2ccccc2c1=O)C(=O)C(F)(F)F |(1.61,6.02,;2.67,5.4,;3.74,6.01,;2.67,3.85,;4,3.08,;5.33,3.85,;6.67,3.07,;6.66,1.53,;5.33,.77,;4,1.54,;2.66,.77,;2.66,-.77,;3.99,-1.54,;3.99,-3.08,;5.32,-3.86,;5.32,-5.4,;3.98,-6.16,;2.65,-5.39,;2.66,-3.85,;3.97,-7.7,;5.04,-8.33,;2.64,-8.47,;2.63,-10.01,;1.29,-10.77,;1.28,-12.31,;-.06,-13.07,;-1.39,-12.29,;-2.46,-12.9,;-1.38,-10.75,;-.04,-9.99,;1.33,-1.54,;,-.77,;-1.33,-1.54,;-2.68,-.77,;-2.68,.77,;-1.33,1.54,;,.77,;1.33,1.54,;1.33,2.77,;8,.76,;8,-.47,;9.33,1.54,;10.4,.92,;10.4,2.15,;9.33,2.77,)| Show InChI InChI=1S/C32H30ClF3N4O5/c1-20(2)45-27-12-7-21(30(42)32(34,35)36)17-26(27)40-28(37-25-6-4-3-5-24(25)31(40)43)18-38-13-15-39(16-14-38)29(41)19-44-23-10-8-22(33)9-11-23/h3-12,17,20H,13-16,18-19H2,1-2H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	20	n/a	n/a	n/a	n/a	n/a	n/a
Columbia University Curated by ChEMBL					Assay Description Inhibition of Xct in human CCF-STTG1 cells assessed as glutamate release after 2 hrs by fluorometry				Bioorg Med Chem Lett 25: 4787-92 (2015) Article DOI: 10.1016/j.bmcl.2015.07.018 BindingDB Entry DOI: 10.7270/Q27H1MD5
					More data for this Ligand-Target Pair
Sphingomyelin phosphodiesterase 3 (Homo sapiens)	BDBM50521404 (CHEMBL4449307) Show SMILES COc1cc(cc(OC)c1O)-c1nc(c(C)[nH]1)-c1cccs1 Show InChI InChI=1S/C16H16N2O3S/c1-9-14(13-5-4-6-22-13)18-16(17-9)10-7-11(20-2)15(19)12(8-10)21-3/h4-8,19H,1-3H3,(H,17,18)	PDB KEGG UniProtKB/SwissProt 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
Johns Hopkins University Curated by ChEMBL					Assay Description Inhibition of human recombinant nSMase expressed in HEK293 cells using sphingomyelin as substrate by alkaline phosphatase, choline oxidase and horser...				Eur J Med Chem 170: 276-289 (2019) Article DOI: 10.1016/j.ejmech.2019.03.015 BindingDB Entry DOI: 10.7270/Q27H1NZR
					More data for this Ligand-Target Pair
Sphingomyelin phosphodiesterase 3 (Homo sapiens)	BDBM50521420 (CHEMBL4467223) Show SMILES COc1ccc(cc1)-c1nc([nH]c1-c1ccc(OC)cc1)-c1cc(OC)c(O)c(OC)c1 Show InChI InChI=1S/C25H24N2O5/c1-29-18-9-5-15(6-10-18)22-23(16-7-11-19(30-2)12-8-16)27-25(26-22)17-13-20(31-3)24(28)21(14-17)32-4/h5-14,28H,1-4H3,(H,26,27)	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	20	n/a	n/a	n/a	n/a	n/a	n/a
Johns Hopkins University Curated by ChEMBL					Assay Description Inhibition of human recombinant nSMase expressed in HEK293 cells using sphingomyelin as substrate by alkaline phosphatase, choline oxidase and horser...				Eur J Med Chem 170: 276-289 (2019) Article DOI: 10.1016/j.ejmech.2019.03.015 BindingDB Entry DOI: 10.7270/Q27H1NZR
					More data for this Ligand-Target Pair
Serine-protein kinase ATM (Homo sapiens (Human))	BDBM50145038 (CHEMBL2143829) Show SMILES COc1cc2ncnc(-n3nc(nc3N)-c3ccccn3)c2cc1OC Show InChI InChI=1S/C17H15N7O2/c1-25-13-7-10-12(8-14(13)26-2)20-9-21-16(10)24-17(18)22-15(23-24)11-5-3-4-6-19-11/h3-9H,1-2H3,(H2,18,22,23)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	21	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of ATM (unknown origin) using p53 as substrate incubated for 30 mins followed by substrate addition measured after 2 hrs in presence of AT...				J Med Chem 59: 6281-92 (2016) Article DOI: 10.1021/acs.jmedchem.6b00519 BindingDB Entry DOI: 10.7270/Q2NV9NR8
					More data for this Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (Homo sapiens (Human))	BDBM50535972 (CHEMBL4565988) Show SMILES C[C@@H](Nc1c(cnc2ccc(cc12)-c1cccnc1)C(N)=O)c1ccc(Cl)cc1 |r| Show InChI InChI=1S/C23H19ClN4O/c1-14(15-4-7-18(24)8-5-15)28-22-19-11-16(17-3-2-10-26-12-17)6-9-21(19)27-13-20(22)23(25)29/h2-14H,1H3,(H2,25,29)(H,27,28)/t14-/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	21	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human recombinant PI3Kbeta using PIP2/ATP as substrate incubated for 20 mins followed by substrate addition by Kinase Glo reagent based...				J Med Chem 59: 6281-92 (2016) Article DOI: 10.1021/acs.jmedchem.6b00519 BindingDB Entry DOI: 10.7270/Q2NV9NR8
					More data for this Ligand-Target Pair
Glutamate carboxypeptidase 2 [44-750] (Homo sapiens (Human))	BDBM17758 ((2R)-2-(phosphonomethyl)pentanedioic acid | (R)-2-...) Show SMILES OC(=O)CC[C@@H](CP(O)(O)=O)C(O)=O |r| Show InChI InChI=1S/C6H11O7P/c7-5(8)2-1-4(6(9)10)3-14(11,12)13/h4H,1-3H2,(H,7,8)(H,9,10)(H2,11,12,13)/t4-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	30	n/a	n/a	n/a	n/a	7.4	37
Guilford					Assay Description GCPII activity in vitro is monitored through the hydrolysis [3H]NAAG to NAA and [3H]Glu. The radioactivity-based assay was miniaturized to a 96-well ...				J Med Chem 48: 2319-24 (2005) Article DOI: 10.1021/jm049258g BindingDB Entry DOI: 10.7270/Q2D50K77
					More data for this Ligand-Target Pair				3D Structure (docked)
Sphingomyelin phosphodiesterase 3 (Homo sapiens)	BDBM50521419 (CHEMBL1342201) Show SMILES COc1cc(cc(OC)c1O)-c1nc(c([nH]1)-c1cccs1)-c1ccccc1 Show InChI InChI=1S/C21H18N2O3S/c1-25-15-11-14(12-16(26-2)20(15)24)21-22-18(13-7-4-3-5-8-13)19(23-21)17-9-6-10-27-17/h3-12,24H,1-2H3,(H,22,23)	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	30	n/a	n/a	n/a	n/a	n/a	n/a
Johns Hopkins University Curated by ChEMBL					Assay Description Inhibition of human recombinant nSMase expressed in HEK293 cells using sphingomyelin as substrate by alkaline phosphatase, choline oxidase and horser...				Eur J Med Chem 170: 276-289 (2019) Article DOI: 10.1016/j.ejmech.2019.03.015 BindingDB Entry DOI: 10.7270/Q27H1NZR
					More data for this Ligand-Target Pair
Glutaminase kidney isoform, mitochondrial (Homo sapiens (Human))	BDBM50547684 (CHEMBL4740067) Show SMILES O=C(Cc1ccccc1)Nc1nnc(SCCc2ccc(NC(=O)Cc3ccccc3)nn2)s1 Show InChI	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	30	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Allosteric inhibition of human kidney glutaminase using [3H]-Glutamine as substrate in presence of inhibitor incubated for 45 mins by Perkin Elmer ba...				Citation and Details Article DOI: 10.1016/j.bmc.2020.115698 BindingDB Entry DOI: 10.7270/Q2KW5KMV
					More data for this Ligand-Target Pair
Cystine/glutamate transporter (Homo sapiens (Human))	BDBM50126162 (CHEMBL3629671) Show SMILES CC(C)Oc1ccc(cc1-n1c(CN2CCN(CC2)C(=O)COc2ccc(Cl)cc2)nc2ccccc2c1=O)C(=O)Cn1ccnc1 |(1.61,6.02,;2.67,5.4,;3.74,6.01,;2.67,3.85,;4,3.08,;5.33,3.85,;6.67,3.07,;6.66,1.53,;5.33,.77,;4,1.54,;2.66,.77,;2.66,-.77,;3.99,-1.54,;3.99,-3.08,;5.32,-3.86,;5.32,-5.4,;3.98,-6.16,;2.65,-5.39,;2.66,-3.85,;3.97,-7.7,;5.04,-8.33,;2.64,-8.47,;2.63,-10.01,;1.29,-10.77,;1.28,-12.31,;-.06,-13.07,;-1.39,-12.29,;-2.46,-12.9,;-1.38,-10.75,;-.04,-9.99,;1.33,-1.54,;,-.77,;-1.33,-1.54,;-2.68,-.77,;-2.68,.77,;-1.33,1.54,;,.77,;1.33,1.54,;1.33,2.77,;8,.76,;8,-.47,;9.33,1.54,;10.67,.77,;10.81,-.76,;12.31,-1.08,;13.08,.25,;12.06,1.4,)| Show InChI InChI=1S/C35H35ClN6O5/c1-24(2)47-32-12-7-25(31(43)20-40-14-13-37-23-40)19-30(32)42-33(38-29-6-4-3-5-28(29)35(42)45)21-39-15-17-41(18-16-39)34(44)22-46-27-10-8-26(36)9-11-27/h3-14,19,23-24H,15-18,20-22H2,1-2H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	30	n/a	n/a	n/a	n/a	n/a	n/a
Columbia University Curated by ChEMBL					Assay Description Inhibition of Xct in human CCF-STTG1 cells assessed as glutamate release after 2 hrs by fluorometry				Bioorg Med Chem Lett 25: 4787-92 (2015) Article DOI: 10.1016/j.bmcl.2015.07.018 BindingDB Entry DOI: 10.7270/Q27H1MD5
					More data for this Ligand-Target Pair
Sphingomyelin phosphodiesterase 3 (Homo sapiens)	BDBM50521419 (CHEMBL1342201) Show SMILES COc1cc(cc(OC)c1O)-c1nc(c([nH]1)-c1cccs1)-c1ccccc1 Show InChI InChI=1S/C21H18N2O3S/c1-25-15-11-14(12-16(26-2)20(15)24)21-22-18(13-7-4-3-5-8-13)19(23-21)17-9-6-10-27-17/h3-12,24H,1-2H3,(H,22,23)	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	30	n/a	n/a	n/a	n/a	n/a	n/a
Czech Academy of Sciences Curated by ChEMBL					Assay Description Inhibition of human recombinant full-length nSMase expressed in HEK293 cells using sphingomyelin as substrate measured after 1 hr by alkaline phospha...				J Med Chem 63: 6028-6056 (2020) Article DOI: 10.1021/acs.jmedchem.0c00278 BindingDB Entry DOI: 10.7270/Q2862M0C
					More data for this Ligand-Target Pair
Cystine/glutamate transporter (Homo sapiens (Human))	BDBM50126153 (CHEMBL3629576) Show SMILES CC(C)Oc1ccc(cc1-n1c(CN2CCN(CC2)C(=O)COc2ccc(Cl)cc2)nc2ccccc2c1=O)C(C)=O |(1.61,6.02,;2.67,5.4,;3.74,6.01,;2.67,3.85,;4,3.08,;5.33,3.85,;6.67,3.07,;6.66,1.53,;5.33,.77,;4,1.54,;2.66,.77,;2.66,-.77,;3.99,-1.54,;3.99,-3.08,;5.32,-3.86,;5.32,-5.4,;3.98,-6.16,;2.65,-5.39,;2.66,-3.85,;3.97,-7.7,;5.04,-8.33,;2.64,-8.47,;2.63,-10.01,;1.29,-10.77,;1.28,-12.31,;-.06,-13.07,;-1.39,-12.29,;-2.46,-12.9,;-1.38,-10.75,;-.04,-9.99,;1.33,-1.54,;,-.77,;-1.33,-1.54,;-2.68,-.77,;-2.68,.77,;-1.33,1.54,;,.77,;1.33,1.54,;1.33,2.77,;8,.76,;8,-.47,;9.07,1.38,)| Show InChI InChI=1S/C32H33ClN4O5/c1-21(2)42-29-13-8-23(22(3)38)18-28(29)37-30(34-27-7-5-4-6-26(27)32(37)40)19-35-14-16-36(17-15-35)31(39)20-41-25-11-9-24(33)10-12-25/h4-13,18,21H,14-17,19-20H2,1-3H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	30	n/a	n/a	n/a	n/a	n/a	n/a
Columbia University Curated by ChEMBL					Assay Description Inhibition of Xct in human CCF-STTG1 cells assessed as glutamate release after 2 hrs by fluorometry				Bioorg Med Chem Lett 25: 4787-92 (2015) Article DOI: 10.1016/j.bmcl.2015.07.018 BindingDB Entry DOI: 10.7270/Q27H1MD5
					More data for this Ligand-Target Pair
Serine-protein kinase ATM (Homo sapiens (Human))	BDBM50459018 (CHEMBL4166405) Show SMILES COCc1ccc(cn1)-c1cc2c(N[C@@H](C)c3ccn(C)n3)c(cnc2cc1F)C(N)=O |r| Show InChI InChI=1S/C23H23FN6O2/c1-13(20-6-7-30(2)29-20)28-22-17-8-16(14-4-5-15(12-32-3)26-10-14)19(24)9-21(17)27-11-18(22)23(25)31/h4-11,13H,12H2,1-3H3,(H2,25,31)(H,27,28)/t13-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	33	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of ATM phosphorylation at Ser-1981 residue in human HT-29 cells incubated for 1 hr followed by X-ray irradiation by Hoechst staining based...				J Med Chem 59: 6281-92 (2016) Article DOI: 10.1021/acs.jmedchem.6b00519 BindingDB Entry DOI: 10.7270/Q2NV9NR8
					More data for this Ligand-Target Pair
Glutamate carboxypeptidase 2 [44-750] (Homo sapiens (Human))	BDBM17754 ((2S)-2-({hydroxy[(2,3,4,5,6-pentafluorophenyl)meth...) Show SMILES OC(=O)CC[C@H](CP(O)(=O)Cc1c(F)c(F)c(F)c(F)c1F)C(O)=O |r| Show InChI InChI=1S/C13H12F5O6P/c14-8-6(9(15)11(17)12(18)10(8)16)4-25(23,24)3-5(13(21)22)1-2-7(19)20/h5H,1-4H2,(H,19,20)(H,21,22)(H,23,24)/t5-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	34	n/a	n/a	n/a	n/a	7.4	37
Guilford					Assay Description GCPII activity in vitro is monitored through the hydrolysis [3H]NAAG to NAA and [3H]Glu. The radioactivity-based assay was miniaturized to a 96-well ...				J Med Chem 48: 2319-24 (2005) Article DOI: 10.1021/jm049258g BindingDB Entry DOI: 10.7270/Q2D50K77
					More data for this Ligand-Target Pair
D-amino-acid oxidase (Homo sapiens (Human))	BDBM50467718 (CHEMBL4287507) Show SMILES OC(=O)c1csc(Cl)c1 Show InChI InChI=1S/C5H3ClO2S/c6-4-1-3(2-9-4)5(7)8/h1-2H,(H,7,8)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	36	n/a	n/a	n/a	n/a	n/a	n/a
Tokushima University Curated by ChEMBL					Assay Description Inhibition of human DAO using D-serine as substrate after 20 mins in presence of FAD				Eur J Med Chem 159: 23-34 (2018) Article DOI: 10.1016/j.ejmech.2018.09.040 BindingDB Entry DOI: 10.7270/Q28918KH
					More data for this Ligand-Target Pair				3D Structure (crystal)
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (Homo sapiens (Human))	BDBM50535990 (CHEMBL4527822) Show SMILES C[C@@H](Nc1c(cnc2ccc(cc12)C#N)C(N)=O)c1ccc(Cl)cc1 |r| Show InChI InChI=1S/C19H15ClN4O/c1-11(13-3-5-14(20)6-4-13)24-18-15-8-12(9-21)2-7-17(15)23-10-16(18)19(22)25/h2-8,10-11H,1H3,(H2,22,25)(H,23,24)/t11-/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	36	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human recombinant PI3Kalpha using PIP2/ATP as substrate incubated for 20 mins followed by substrate addition by Kinase Glo reagent base...				J Med Chem 59: 6281-92 (2016) Article DOI: 10.1021/acs.jmedchem.6b00519 BindingDB Entry DOI: 10.7270/Q2NV9NR8
					More data for this Ligand-Target Pair
Serine-protein kinase ATM (Homo sapiens (Human))	BDBM50536001 (CHEMBL4576302) Show SMILES CCC(CC)CNc1c(cnc2ccc(cc12)-c1ccc(CS(C)(=O)=O)nc1)C(N)=O Show InChI InChI=1S/C23H28N4O3S/c1-4-15(5-2)11-27-22-19-10-16(7-9-21(19)26-13-20(22)23(24)28)17-6-8-18(25-12-17)14-31(3,29)30/h6-10,12-13,15H,4-5,11,14H2,1-3H3,(H2,24,28)(H,26,27)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	39	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of ATM phosphorylation at Ser-1981 residue in human HT-29 cells incubated for 1 hr followed by X-ray irradiation by Hoechst staining based...				J Med Chem 59: 6281-92 (2016) Article DOI: 10.1021/acs.jmedchem.6b00519 BindingDB Entry DOI: 10.7270/Q2NV9NR8
					More data for this Ligand-Target Pair

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