Compile Data Set for Download or QSAR

Found 106 hits Enz. Inhib. hit(s) with all data for assayid = 2 entry = 8679   

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
Glutaminase kidney isoform, mitochondrial (Homo sapiens (Human))	BDBM108454 (US8604016, 11 | US9938267, Cmpd ID 11) Show SMILES O=C(Cc1ccccc1)Nc1nnc(CCCCCc2nnc(NC(=O)Cc3ccccc3)s2)s1 Show InChI InChI=1S/C25H26N6O2S2/c32-20(16-18-10-4-1-5-11-18)26-24-30-28-22(34-24)14-8-3-9-15-23-29-31-25(35-23)27-21(33)17-19-12-6-2-7-13-19/h1-2,4-7,10-13H,3,8-9,14-17H2,(H,26,30,32)(H,27,31,33)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	380	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of recombinant 6His-tagged GLS1 KGA isoform (unknown origin) (63 to 669 residues) expressed in Escherichia coli using glutamine as substra...				J Med Chem 62: 6540-6560 (2019) Article DOI: 10.1021/acs.jmedchem.9b00260 BindingDB Entry DOI: 10.7270/Q2QN6B4W
					More data for this Ligand-Target Pair
DNA polymerase theta (Homo sapiens)	BDBM50591262 (CHEMBL5186419) Show SMILES CCN(C(=O)COc1cc(cc(C)n1)C(C)C)c1cccc(C)c1 Show InChI	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	400	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c01142 BindingDB Entry DOI: 10.7270/Q2Z03D46
					More data for this Ligand-Target Pair
DNA polymerase theta (Homo sapiens)	BDBM50591265 (CHEMBL5188870) Show SMILES CCN(C(=O)COc1nc(C)c(Br)c(c1C#N)C(F)(F)F)c1cccc(C)c1 Show InChI	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	400	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c01142 BindingDB Entry DOI: 10.7270/Q2Z03D46
					More data for this Ligand-Target Pair
DNA polymerase theta (Homo sapiens)	BDBM50591268 (CHEMBL5182311) Show SMILES CCN(C(=O)COc1nc(C)cc(c1C#N)C(F)(F)F)c1cccc(C)c1 Show InChI	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	500	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c01142 BindingDB Entry DOI: 10.7270/Q2Z03D46
					More data for this Ligand-Target Pair
DNA polymerase theta (Homo sapiens)	BDBM50591263 (CHEMBL5180697) Show SMILES CCN(C(=O)COc1cc(cc(C)n1)C(F)(F)F)c1cccc(C)c1 Show InChI	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	530	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c01142 BindingDB Entry DOI: 10.7270/Q2Z03D46
					More data for this Ligand-Target Pair
Glutaminase kidney isoform, mitochondrial (Homo sapiens (Human))	BDBM50514984 (CHEMBL4534437) Show SMILES O=C(NCc1ccccc1)c1nnc(N[C@@H]2CCN(C2)c2nccnn2)s1 |r| Show InChI InChI=1S/C17H18N8OS/c26-14(19-10-12-4-2-1-3-5-12)15-22-24-17(27-15)21-13-6-9-25(11-13)16-18-7-8-20-23-16/h1-5,7-8,13H,6,9-11H2,(H,19,26)(H,21,24)/t13-/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	590	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of recombinant 6His-tagged GLS1 KGA isoform (unknown origin) (63 to 669 residues) expressed in Escherichia coli using glutamine as substra...				J Med Chem 62: 6540-6560 (2019) Article DOI: 10.1021/acs.jmedchem.9b00260 BindingDB Entry DOI: 10.7270/Q2QN6B4W
					More data for this Ligand-Target Pair
DNA polymerase theta (Homo sapiens)	BDBM50591267 (CHEMBL5173309) Show SMILES CCN(C(=O)COc1nc(C)c(Cl)c(C)c1C#N)c1cccc(C)c1 Show InChI	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	630	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c01142 BindingDB Entry DOI: 10.7270/Q2Z03D46
					More data for this Ligand-Target Pair
Glutaminase kidney isoform, mitochondrial (Homo sapiens (Human))	BDBM50514987 (CHEMBL4570299) Show SMILES O=C(Cc1ccccc1)Nc1nnc(N[C@@H]2CCN(C2)c2nncs2)s1 |r| Show InChI InChI=1S/C16H17N7OS2/c24-13(8-11-4-2-1-3-5-11)19-15-21-20-14(26-15)18-12-6-7-23(9-12)16-22-17-10-25-16/h1-5,10,12H,6-9H2,(H,18,20)(H,19,21,24)/t12-/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	873	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of recombinant 6His-tagged GLS1 KGA isoform (unknown origin) (63 to 669 residues) expressed in Escherichia coli using glutamine as substra...				J Med Chem 62: 6540-6560 (2019) Article DOI: 10.1021/acs.jmedchem.9b00260 BindingDB Entry DOI: 10.7270/Q2QN6B4W
					More data for this Ligand-Target Pair
Glutaminase kidney isoform, mitochondrial (Homo sapiens (Human))	BDBM50514976 (CHEMBL4458193) Show SMILES Nc1nnc(N[C@@H]2CCN(C2)c2nnc(NC(=O)Cc3ccccc3)s2)s1 |r| Show InChI InChI=1S/C16H18N8OS2/c17-13-20-21-14(26-13)18-11-6-7-24(9-11)16-23-22-15(27-16)19-12(25)8-10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H2,17,20)(H,18,21)(H,19,22,25)/t11-/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.07E+3	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of recombinant 6His-tagged GLS1 KGA isoform (unknown origin) (63 to 669 residues) expressed in Escherichia coli using glutamine as substra...				J Med Chem 62: 6540-6560 (2019) Article DOI: 10.1021/acs.jmedchem.9b00260 BindingDB Entry DOI: 10.7270/Q2QN6B4W
					More data for this Ligand-Target Pair
DNA polymerase theta (Homo sapiens)	BDBM50591266 (CHEMBL5196469) Show SMILES CCN(C(=O)COc1nc(C)c(Br)c(C)c1C#N)c1cccc(C)c1 Show InChI	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.50E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c01142 BindingDB Entry DOI: 10.7270/Q2Z03D46
					More data for this Ligand-Target Pair
DNA polymerase theta (Homo sapiens)	BDBM50591261 (CHEMBL5192479) Show SMILES CCN(C(=O)CNc1nc(C)cc(C)c1C#N)c1cccc(C)c1 Show InChI	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.80E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c01142 BindingDB Entry DOI: 10.7270/Q2Z03D46
					More data for this Ligand-Target Pair
DNA polymerase theta (Homo sapiens)	BDBM50591254 (CHEMBL5177353) Show SMILES CCN(C(=O)[C@@H]1COCCN1c1nc(C)cc(c1C#N)C(F)(F)F)c1cccc(C)c1 |r| Show InChI	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.70E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c01142 BindingDB Entry DOI: 10.7270/Q2Z03D46
					More data for this Ligand-Target Pair
DNA polymerase theta (Homo sapiens)	BDBM50591264 (CHEMBL5204362) Show SMILES CCN(C(=O)COc1cc(C)cc(C)n1)c1cccc(C)c1 Show InChI	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	4.20E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c01142 BindingDB Entry DOI: 10.7270/Q2Z03D46
					More data for this Ligand-Target Pair
DNA polymerase theta (Homo sapiens)	BDBM50591269 (CHEMBL5172405) Show SMILES CCN(C(=O)COc1nc(C)cc(C)c1C#N)c1cccc(C)c1 Show InChI	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	4.40E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c01142 BindingDB Entry DOI: 10.7270/Q2Z03D46
					More data for this Ligand-Target Pair
DNA polymerase theta (Homo sapiens)	BDBM50591257 (CHEMBL5173938) Show SMILES CCN(C(=O)[C@@H](C)Nc1nc(C)cc(c1C#N)C(F)(F)F)c1cccc(C)c1 |r| Show InChI	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	5.10E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c01142 BindingDB Entry DOI: 10.7270/Q2Z03D46
					More data for this Ligand-Target Pair
Sodium-dependent noradrenaline transporter (Homo sapiens (Human))	BDBM278400 ((2S)-2-Methoxy-2-phenyl-N-[5-[[(3R)-1-pyridazin-3-...) Show SMILES CO[C@H](C(=O)Nc1nnc(N[C@@H]2CCN(C2)c2cccnn2)s1)c1ccccc1 |r| Show InChI InChI=1S/C19H21N7O2S/c1-28-16(13-6-3-2-4-7-13)17(27)22-19-25-24-18(29-19)21-14-9-11-26(12-14)15-8-5-10-20-23-15/h2-8,10,14,16H,9,11-12H2,1H3,(H,21,24)(H,22,25,27)/t14-,16+/m1/s1	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	5.30E+3	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of NET (unknown origin)				J Med Chem 62: 6540-6560 (2019) Article DOI: 10.1021/acs.jmedchem.9b00260 BindingDB Entry DOI: 10.7270/Q2QN6B4W
					More data for this Ligand-Target Pair
Glutaminase kidney isoform, mitochondrial (Homo sapiens (Human))	BDBM50514981 (CHEMBL4434859) Show SMILES O=C(Cc1ccccc1)Nc1ccc(N[C@@H]2CCN(C2)c2nncs2)nn1 |r| Show InChI InChI=1S/C18H19N7OS/c26-17(10-13-4-2-1-3-5-13)21-16-7-6-15(22-23-16)20-14-8-9-25(11-14)18-24-19-12-27-18/h1-7,12,14H,8-11H2,(H,20,22)(H,21,23,26)/t14-/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	6.05E+3	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of recombinant 6His-tagged GLS1 KGA isoform (unknown origin) (63 to 669 residues) expressed in Escherichia coli using glutamine as substra...				J Med Chem 62: 6540-6560 (2019) Article DOI: 10.1021/acs.jmedchem.9b00260 BindingDB Entry DOI: 10.7270/Q2QN6B4W
					More data for this Ligand-Target Pair
DNA polymerase theta (Homo sapiens)	BDBM50591286 (CHEMBL5198552) Show SMILES CN(C(=O)[C@H]1[C@@H](O)[C@@H](O)C(=O)N1c1cc(cc(C)n1)C(F)(F)F)c1ccc(F)c(Cl)c1 |r| Show InChI	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.20E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c01142 BindingDB Entry DOI: 10.7270/Q2Z03D46
					More data for this Ligand-Target Pair
DNA polymerase theta (Homo sapiens)	BDBM50591248 (CHEMBL5206992) Show SMILES CN(C(=O)[C@@H]1[C@H](O)CCN1c1nc(C)cc(c1C#N)C(F)(F)F)c1cccc(C)c1 |r| Show InChI	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	>1.20E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c01142 BindingDB Entry DOI: 10.7270/Q2Z03D46
					More data for this Ligand-Target Pair
DNA polymerase theta (Homo sapiens)	BDBM50591250 (CHEMBL5169726) Show SMILES CN(C(=O)[C@H]1C[C@@H](O)CN1c1nc(C)cc(c1C#N)C(F)(F)F)c1cccc(C)c1 |r| Show InChI	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.20E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c01142 BindingDB Entry DOI: 10.7270/Q2Z03D46
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2B (Homo sapiens (Human))	BDBM278400 ((2S)-2-Methoxy-2-phenyl-N-[5-[[(3R)-1-pyridazin-3-...) Show SMILES CO[C@H](C(=O)Nc1nnc(N[C@@H]2CCN(C2)c2cccnn2)s1)c1ccccc1 |r| Show InChI InChI=1S/C19H21N7O2S/c1-28-16(13-6-3-2-4-7-13)17(27)22-19-25-24-18(29-19)21-14-9-11-26(12-14)15-8-5-10-20-23-15/h2-8,10,14,16H,9,11-12H2,1H3,(H,21,24)(H,22,25,27)/t14-,16+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	1.30E+4	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of 5HT2B (unknown origin)				J Med Chem 62: 6540-6560 (2019) Article DOI: 10.1021/acs.jmedchem.9b00260 BindingDB Entry DOI: 10.7270/Q2QN6B4W
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM278400 ((2S)-2-Methoxy-2-phenyl-N-[5-[[(3R)-1-pyridazin-3-...) Show SMILES CO[C@H](C(=O)Nc1nnc(N[C@@H]2CCN(C2)c2cccnn2)s1)c1ccccc1 |r| Show InChI InChI=1S/C19H21N7O2S/c1-28-16(13-6-3-2-4-7-13)17(27)22-19-25-24-18(29-19)21-14-9-11-26(12-14)15-8-5-10-20-23-15/h2-8,10,14,16H,9,11-12H2,1H3,(H,21,24)(H,22,25,27)/t14-,16+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	>3.33E+4	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human ERG expressed in CHO cells by Ionworks electrophysiology assay				J Med Chem 62: 6540-6560 (2019) Article DOI: 10.1021/acs.jmedchem.9b00260 BindingDB Entry DOI: 10.7270/Q2QN6B4W
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50172138 (CHEMBL3808443 | US10040788, Example 1(a) | US10294...) Show SMILES CO[C@H](C(=O)Nc1nnc(N[C@@H]2CCN(C2)c2nccnn2)s1)c1ccccc1 |r| Show InChI InChI=1S/C18H20N8O2S/c1-28-14(12-5-3-2-4-6-12)15(27)22-18-25-24-17(29-18)21-13-7-10-26(11-13)16-19-8-9-20-23-16/h2-6,8-9,13-14H,7,10-11H2,1H3,(H,21,24)(H,22,25,27)/t13-,14+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	>3.33E+4	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human ERG expressed in CHO cells by Ionworks electrophysiology assay				J Med Chem 62: 6540-6560 (2019) Article DOI: 10.1021/acs.jmedchem.9b00260 BindingDB Entry DOI: 10.7270/Q2QN6B4W
					More data for this Ligand-Target Pair
Glutaminase liver isoform, mitochondrial (Homo sapiens)	BDBM108464 (US8604016, 21 | US9938267, Cmpd ID 21) Show SMILES O=C(Cc1ccccc1)Nc1nnc(CCCCc2nnc(NC(=O)Cc3ccccc3)s2)s1 Show InChI InChI=1S/C24H24N6O2S2/c31-19(15-17-9-3-1-4-10-17)25-23-29-27-21(33-23)13-7-8-14-22-28-30-24(34-22)26-20(32)16-18-11-5-2-6-12-18/h1-6,9-12H,7-8,13-16H2,(H,25,29,31)(H,26,30,32)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>4.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of GLS2 (unknown origin)				J Med Chem 62: 6540-6560 (2019) Article DOI: 10.1021/acs.jmedchem.9b00260 BindingDB Entry DOI: 10.7270/Q2QN6B4W
					More data for this Ligand-Target Pair
Glutaminase liver isoform, mitochondrial (Homo sapiens)	BDBM50514974 (CHEMBL4472367) Show SMILES CC(=O)Nc1nnc(s1)N1CC[C@H](C1)Nc1nnc(NC(=O)Cc2ccccc2)s1 |r| Show InChI InChI=1S/C18H20N8O2S2/c1-11(27)19-15-24-25-18(30-15)26-8-7-13(10-26)20-16-22-23-17(29-16)21-14(28)9-12-5-3-2-4-6-12/h2-6,13H,7-10H2,1H3,(H,20,22)(H,19,24,27)(H,21,23,28)/t13-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>4.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of GLS2 (unknown origin)				J Med Chem 62: 6540-6560 (2019) Article DOI: 10.1021/acs.jmedchem.9b00260 BindingDB Entry DOI: 10.7270/Q2QN6B4W
					More data for this Ligand-Target Pair
Glutaminase liver isoform, mitochondrial (Homo sapiens)	BDBM50400050 (CHEMBL2177757 | US10793535, Cmpd ID 1 | US11191732...) Show SMILES O=C(Cc1ccccc1)Nc1nnc(CCSCCc2nnc(NC(=O)Cc3ccccc3)s2)s1 Show InChI InChI=1S/C24H24N6O2S3/c31-19(15-17-7-3-1-4-8-17)25-23-29-27-21(34-23)11-13-33-14-12-22-28-30-24(35-22)26-20(32)16-18-9-5-2-6-10-18/h1-10H,11-16H2,(H,25,29,31)(H,26,30,32)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	>4.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of GLS2 (unknown origin)				J Med Chem 62: 6540-6560 (2019) Article DOI: 10.1021/acs.jmedchem.9b00260 BindingDB Entry DOI: 10.7270/Q2QN6B4W
					More data for this Ligand-Target Pair
Glutaminase liver isoform, mitochondrial (Homo sapiens)	BDBM50514977 (CHEMBL4461749) Show SMILES O=C(Cc1ccccc1)Nc1nnc(NCCNc2nnc(NC(=O)Cc3ccccc3)s2)s1 Show InChI InChI=1S/C22H22N8O2S2/c31-17(13-15-7-3-1-4-8-15)25-21-29-27-19(33-21)23-11-12-24-20-28-30-22(34-20)26-18(32)14-16-9-5-2-6-10-16/h1-10H,11-14H2,(H,23,27)(H,24,28)(H,25,29,31)(H,26,30,32)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>4.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of GLS2 (unknown origin)				J Med Chem 62: 6540-6560 (2019) Article DOI: 10.1021/acs.jmedchem.9b00260 BindingDB Entry DOI: 10.7270/Q2QN6B4W
					More data for this Ligand-Target Pair
Glutaminase liver isoform, mitochondrial (Homo sapiens)	BDBM50514986 (CHEMBL4437956) Show SMILES O=C(Cc1ccccc1)Nc1nnc(N[C@@H]2CCC[C@H]2Nc2nnc(NC(=O)Cc3ccccc3)s2)s1 |r| Show InChI InChI=1S/C25H26N8O2S2/c34-20(14-16-8-3-1-4-9-16)28-24-32-30-22(36-24)26-18-12-7-13-19(18)27-23-31-33-25(37-23)29-21(35)15-17-10-5-2-6-11-17/h1-6,8-11,18-19H,7,12-15H2,(H,26,30)(H,27,31)(H,28,32,34)(H,29,33,35)/t18-,19-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>4.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of GLS2 (unknown origin)				J Med Chem 62: 6540-6560 (2019) Article DOI: 10.1021/acs.jmedchem.9b00260 BindingDB Entry DOI: 10.7270/Q2QN6B4W
					More data for this Ligand-Target Pair
Glutaminase liver isoform, mitochondrial (Homo sapiens)	BDBM50150109 (CHEMBL3770355) Show SMILES O=C(Cc1ccccc1)Nc1nnc(N[C@@H]2CCN(C2)c2nnc(NC(=O)Cc3ccccc3)s2)s1 |r| Show InChI InChI=1S/C24H24N8O2S2/c33-19(13-16-7-3-1-4-8-16)26-22-29-28-21(35-22)25-18-11-12-32(15-18)24-31-30-23(36-24)27-20(34)14-17-9-5-2-6-10-17/h1-10,18H,11-15H2,(H,25,28)(H,26,29,33)(H,27,30,34)/t18-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	>4.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of GLS2 (unknown origin)				J Med Chem 62: 6540-6560 (2019) Article DOI: 10.1021/acs.jmedchem.9b00260 BindingDB Entry DOI: 10.7270/Q2QN6B4W
					More data for this Ligand-Target Pair
Glutaminase liver isoform, mitochondrial (Homo sapiens)	BDBM50514975 (CHEMBL4473143) Show SMILES O=C(Cc1ccccc1)Nc1nnc(NC[C@H]2CCN(C2)c2nnc(NC(=O)Cc3ccccc3)s2)s1 |r| Show InChI InChI=1S/C25H26N8O2S2/c34-20(13-17-7-3-1-4-8-17)27-23-30-29-22(36-23)26-15-19-11-12-33(16-19)25-32-31-24(37-25)28-21(35)14-18-9-5-2-6-10-18/h1-10,19H,11-16H2,(H,26,29)(H,27,30,34)(H,28,31,35)/t19-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>4.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of GLS2 (unknown origin)				J Med Chem 62: 6540-6560 (2019) Article DOI: 10.1021/acs.jmedchem.9b00260 BindingDB Entry DOI: 10.7270/Q2QN6B4W
					More data for this Ligand-Target Pair
Glutaminase liver isoform, mitochondrial (Homo sapiens)	BDBM50514980 (CHEMBL4438255) Show SMILES Nc1nnc(s1)N1CC[C@H](C1)Nc1nnc(NC(=O)Cc2ccccc2)s1 |r| Show InChI InChI=1S/C16H18N8OS2/c17-13-20-23-16(26-13)24-7-6-11(9-24)18-14-21-22-15(27-14)19-12(25)8-10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H2,17,20)(H,18,21)(H,19,22,25)/t11-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	>4.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of GLS2 (unknown origin)				J Med Chem 62: 6540-6560 (2019) Article DOI: 10.1021/acs.jmedchem.9b00260 BindingDB Entry DOI: 10.7270/Q2QN6B4W
					More data for this Ligand-Target Pair
Glutaminase liver isoform, mitochondrial (Homo sapiens)	BDBM50514987 (CHEMBL4570299) Show SMILES O=C(Cc1ccccc1)Nc1nnc(N[C@@H]2CCN(C2)c2nncs2)s1 |r| Show InChI InChI=1S/C16H17N7OS2/c24-13(8-11-4-2-1-3-5-11)19-15-21-20-14(26-15)18-12-6-7-23(9-12)16-22-17-10-25-16/h1-5,10,12H,6-9H2,(H,18,20)(H,19,21,24)/t12-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>4.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of GLS2 (unknown origin)				J Med Chem 62: 6540-6560 (2019) Article DOI: 10.1021/acs.jmedchem.9b00260 BindingDB Entry DOI: 10.7270/Q2QN6B4W
					More data for this Ligand-Target Pair
Glutaminase liver isoform, mitochondrial (Homo sapiens)	BDBM50514982 (CHEMBL4469711) Show SMILES O=C(Cc1ccccc1)Nc1nnc(N[C@@H]2CCN(C2)c2cccnn2)s1 |r| Show InChI InChI=1S/C18H19N7OS/c26-16(11-13-5-2-1-3-6-13)21-18-24-23-17(27-18)20-14-8-10-25(12-14)15-7-4-9-19-22-15/h1-7,9,14H,8,10-12H2,(H,20,23)(H,21,24,26)/t14-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>4.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of GLS2 (unknown origin)				J Med Chem 62: 6540-6560 (2019) Article DOI: 10.1021/acs.jmedchem.9b00260 BindingDB Entry DOI: 10.7270/Q2QN6B4W
					More data for this Ligand-Target Pair
Glutaminase liver isoform, mitochondrial (Homo sapiens)	BDBM50514983 (CHEMBL4447951) Show SMILES O=C(Cc1ccccc1)Nc1nnc(N[C@@H]2CCN(C2)c2nccnn2)s1 |r| Show InChI InChI=1S/C17H18N8OS/c26-14(10-12-4-2-1-3-5-12)21-17-24-23-16(27-17)20-13-6-9-25(11-13)15-18-7-8-19-22-15/h1-5,7-8,13H,6,9-11H2,(H,20,23)(H,21,24,26)/t13-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>4.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of GLS2 (unknown origin)				J Med Chem 62: 6540-6560 (2019) Article DOI: 10.1021/acs.jmedchem.9b00260 BindingDB Entry DOI: 10.7270/Q2QN6B4W
					More data for this Ligand-Target Pair
Glutaminase liver isoform, mitochondrial (Homo sapiens)	BDBM108512 (US8604016, 72 | US9938267, Cmpd ID 72) Show SMILES O=C(Cc1ccccc1)Nc1nnc(CCCc2nnc(NC(=O)Cc3ccccc3)s2)s1 Show InChI InChI=1S/C23H22N6O2S2/c30-18(14-16-8-3-1-4-9-16)24-22-28-26-20(32-22)12-7-13-21-27-29-23(33-21)25-19(31)15-17-10-5-2-6-11-17/h1-6,8-11H,7,12-15H2,(H,24,28,30)(H,25,29,31)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>4.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of GLS2 (unknown origin)				J Med Chem 62: 6540-6560 (2019) Article DOI: 10.1021/acs.jmedchem.9b00260 BindingDB Entry DOI: 10.7270/Q2QN6B4W
					More data for this Ligand-Target Pair
Glutaminase liver isoform, mitochondrial (Homo sapiens)	BDBM50514976 (CHEMBL4458193) Show SMILES Nc1nnc(N[C@@H]2CCN(C2)c2nnc(NC(=O)Cc3ccccc3)s2)s1 |r| Show InChI InChI=1S/C16H18N8OS2/c17-13-20-21-14(26-13)18-11-6-7-24(9-11)16-23-22-15(27-16)19-12(25)8-10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H2,17,20)(H,18,21)(H,19,22,25)/t11-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>4.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of GLS2 (unknown origin)				J Med Chem 62: 6540-6560 (2019) Article DOI: 10.1021/acs.jmedchem.9b00260 BindingDB Entry DOI: 10.7270/Q2QN6B4W
					More data for this Ligand-Target Pair
Glutaminase liver isoform, mitochondrial (Homo sapiens)	BDBM50514978 (CHEMBL4451434) Show SMILES CN(CCN(C)c1nnc(NC(=O)Cc2ccccc2)s1)c1nnc(NC(=O)Cc2ccccc2)s1 Show InChI InChI=1S/C24H26N8O2S2/c1-31(23-29-27-21(35-23)25-19(33)15-17-9-5-3-6-10-17)13-14-32(2)24-30-28-22(36-24)26-20(34)16-18-11-7-4-8-12-18/h3-12H,13-16H2,1-2H3,(H,25,27,33)(H,26,28,34)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>4.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of GLS2 (unknown origin)				J Med Chem 62: 6540-6560 (2019) Article DOI: 10.1021/acs.jmedchem.9b00260 BindingDB Entry DOI: 10.7270/Q2QN6B4W
					More data for this Ligand-Target Pair
Glutaminase liver isoform, mitochondrial (Homo sapiens)	BDBM50514989 (CHEMBL4444363) Show SMILES CC(=O)N1CCCCC1CC(=O)Nc1nnc(s1)N1CC[C@H](C1)Nc1nnc(NC(=O)Cc2ccccc2)s1 |r| Show InChI InChI=1S/C25H31N9O3S2/c1-16(35)34-11-6-5-9-19(34)14-21(37)28-24-31-32-25(39-24)33-12-10-18(15-33)26-22-29-30-23(38-22)27-20(36)13-17-7-3-2-4-8-17/h2-4,7-8,18-19H,5-6,9-15H2,1H3,(H,26,29)(H,27,30,36)(H,28,31,37)/t18-,19?/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>4.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of GLS2 (unknown origin)				J Med Chem 62: 6540-6560 (2019) Article DOI: 10.1021/acs.jmedchem.9b00260 BindingDB Entry DOI: 10.7270/Q2QN6B4W
					More data for this Ligand-Target Pair
Glutaminase liver isoform, mitochondrial (Homo sapiens)	BDBM50514990 (CHEMBL4448931) Show SMILES Nc1nnc(N[C@@H]2CCN(C2)c2ccc(NC(=O)Cc3ccccc3)nn2)s1 |r| Show InChI InChI=1S/C18H20N8OS/c19-17-24-25-18(28-17)20-13-8-9-26(11-13)15-7-6-14(22-23-15)21-16(27)10-12-4-2-1-3-5-12/h1-7,13H,8-11H2,(H2,19,24)(H,20,25)(H,21,22,27)/t13-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>4.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of GLS2 (unknown origin)				J Med Chem 62: 6540-6560 (2019) Article DOI: 10.1021/acs.jmedchem.9b00260 BindingDB Entry DOI: 10.7270/Q2QN6B4W
					More data for this Ligand-Target Pair
Mu-type opioid receptor (Homo sapiens (Human))	BDBM278400 ((2S)-2-Methoxy-2-phenyl-N-[5-[[(3R)-1-pyridazin-3-...) Show SMILES CO[C@H](C(=O)Nc1nnc(N[C@@H]2CCN(C2)c2cccnn2)s1)c1ccccc1 |r| Show InChI InChI=1S/C19H21N7O2S/c1-28-16(13-6-3-2-4-7-13)17(27)22-19-25-24-18(29-19)21-14-9-11-26(12-14)15-8-5-10-20-23-15/h2-8,10,14,16H,9,11-12H2,1H3,(H,21,24)(H,22,25,27)/t14-,16+/m1/s1	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	6.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of OPRM (unknown origin)				J Med Chem 62: 6540-6560 (2019) Article DOI: 10.1021/acs.jmedchem.9b00260 BindingDB Entry DOI: 10.7270/Q2QN6B4W
					More data for this Ligand-Target Pair
Sodium-dependent dopamine transporter (Homo sapiens (Human))	BDBM278400 ((2S)-2-Methoxy-2-phenyl-N-[5-[[(3R)-1-pyridazin-3-...) Show SMILES CO[C@H](C(=O)Nc1nnc(N[C@@H]2CCN(C2)c2cccnn2)s1)c1ccccc1 |r| Show InChI InChI=1S/C19H21N7O2S/c1-28-16(13-6-3-2-4-7-13)17(27)22-19-25-24-18(29-19)21-14-9-11-26(12-14)15-8-5-10-20-23-15/h2-8,10,14,16H,9,11-12H2,1H3,(H,21,24)(H,22,25,27)/t14-,16+/m1/s1	NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	Purchase PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	6.10E+4	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of dopamine transporter (unknown origin)				J Med Chem 62: 6540-6560 (2019) Article DOI: 10.1021/acs.jmedchem.9b00260 BindingDB Entry DOI: 10.7270/Q2QN6B4W
					More data for this Ligand-Target Pair
Substance-P receptor (Homo sapiens (Human))	BDBM278400 ((2S)-2-Methoxy-2-phenyl-N-[5-[[(3R)-1-pyridazin-3-...) Show SMILES CO[C@H](C(=O)Nc1nnc(N[C@@H]2CCN(C2)c2cccnn2)s1)c1ccccc1 |r| Show InChI InChI=1S/C19H21N7O2S/c1-28-16(13-6-3-2-4-7-13)17(27)22-19-25-24-18(29-19)21-14-9-11-26(12-14)15-8-5-10-20-23-15/h2-8,10,14,16H,9,11-12H2,1H3,(H,21,24)(H,22,25,27)/t14-,16+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	7.10E+4	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of NK1R (unknown origin)				J Med Chem 62: 6540-6560 (2019) Article DOI: 10.1021/acs.jmedchem.9b00260 BindingDB Entry DOI: 10.7270/Q2QN6B4W
					More data for this Ligand-Target Pair
DNA polymerase theta (Homo sapiens)	BDBM50591287 (CHEMBL5186881) Show SMILES CN(C(=O)[C@@H]1C[C@H](O)CN1c1nc(C)cc(C)c1C#N)c1cccc(C)c1 |r| Show InChI	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	19	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c01142 BindingDB Entry DOI: 10.7270/Q2Z03D46
					More data for this Ligand-Target Pair
DNA polymerase theta (Homo sapiens)	BDBM50591269 (CHEMBL5172405) Show SMILES CCN(C(=O)COc1nc(C)cc(C)c1C#N)c1cccc(C)c1 Show InChI	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	820	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c01142 BindingDB Entry DOI: 10.7270/Q2Z03D46
					More data for this Ligand-Target Pair
DNA polymerase theta (Homo sapiens)	BDBM50591289 (CHEMBL5169944) Show SMILES CN(C(=O)[C@@H]1C[C@H](O)CN1c1nccc(c1C#N)C(F)(F)F)c1cccc(C)c1 |r| Show InChI	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	520	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c01142 BindingDB Entry DOI: 10.7270/Q2Z03D46
					More data for this Ligand-Target Pair
DNA polymerase theta (Homo sapiens)	BDBM50591253 (CHEMBL5174548) Show SMILES CCN(C(=O)[C@H](CO)Nc1nc(C)cc(c1C#N)C(F)(F)F)c1cccc(C)c1 |r| Show InChI	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	35	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c01142 BindingDB Entry DOI: 10.7270/Q2Z03D46
					More data for this Ligand-Target Pair
DNA polymerase theta (Homo sapiens)	BDBM50591251 (CHEMBL5206829) Show SMILES CN(C(=O)[C@@H]1C[C@H](O)CN1c1nc(C)cc(c1C#N)C(F)(F)F)c1cccc(C)c1 |r| Show InChI	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	11	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c01142 BindingDB Entry DOI: 10.7270/Q2Z03D46
					More data for this Ligand-Target Pair
DNA polymerase theta (Homo sapiens)	BDBM50591249 (CHEMBL5170837) Show SMILES CN(C(=O)[C@@H]1C[C@@H](O)CN1c1nc(C)cc(c1C#N)C(F)(F)F)c1cccc(C)c1 |r| Show InChI	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	69	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c01142 BindingDB Entry DOI: 10.7270/Q2Z03D46
					More data for this Ligand-Target Pair
DNA polymerase theta (Homo sapiens)	BDBM50591248 (CHEMBL5206992) Show SMILES CN(C(=O)[C@@H]1[C@H](O)CCN1c1nc(C)cc(c1C#N)C(F)(F)F)c1cccc(C)c1 |r| Show InChI	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	n/a	6.40	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c01142 BindingDB Entry DOI: 10.7270/Q2Z03D46
					More data for this Ligand-Target Pair
DNA polymerase theta (Homo sapiens)	BDBM50591247 (CHEMBL5206124) Show SMILES CN(C(=O)[C@@H]1[C@@H](O)CCN1c1nc(C)cc(c1C#N)C(F)(F)F)c1cccc(C)c1 |r| Show InChI	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	42	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c01142 BindingDB Entry DOI: 10.7270/Q2Z03D46
					More data for this Ligand-Target Pair

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