Compile Data Set for Download or QSAR

Found 74 hits with Last Name = 'tsai' and Initial = 'as'   

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
Ketohexokinase (Homo sapiens (Human))	BDBM319585 (US10174007, Example 4 | US10787438, Example 4 | US...) Show SMILES C[C@H]1CCN1c1nc(cc(n1)C(F)(F)F)N1C[C@H]2[C@H](CC(O)=O)[C@H]2C1 |r| Show InChI InChI=1S/C16H19F3N4O2/c1-8-2-3-23(8)15-20-12(16(17,18)19)5-13(21-15)22-6-10-9(4-14(24)25)11(10)7-22/h5,8-11H,2-4,6-7H2,1H3,(H,24,25)/t8-,9-,10-,11+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	4.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Mixed noncompetitive inhibition of recombinant human N-terminal His-tagged KHKC expressed in Escherichia coli BL21 (DE3) using fructose as substrate ...				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c00944 BindingDB Entry DOI: 10.7270/Q2QC074M
					More data for this Ligand-Target Pair
Ketohexokinase (Homo sapiens (Human))	BDBM319582 (US10174007, Example 1 | US10787438, Example 1 | US...) Show SMILES C[C@H]1[C@H](O)CN1c1nc(cc(c1C#N)C(F)(F)F)N1C[C@H]2[C@H](CC(O)=O)[C@H]2C1 |r| Show InChI InChI=1S/C18H19F3N4O3/c1-8-14(26)7-25(8)17-10(4-22)13(18(19,20)21)3-15(23-17)24-5-11-9(2-16(27)28)12(11)6-24/h3,8-9,11-12,14,26H,2,5-7H2,1H3,(H,27,28)/t8-,9-,11-,12+,14+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of 1 nM recombinant human N-terminal His-tagged KHKC expressed in Escherichia coli BL21 (DE3) using fructose as substrate preincubated for...				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c00944 BindingDB Entry DOI: 10.7270/Q2QC074M
					More data for this Ligand-Target Pair
Ketohexokinase (Homo sapiens (Human))	BDBM319582 (US10174007, Example 1 | US10787438, Example 1 | US...) Show SMILES C[C@H]1[C@H](O)CN1c1nc(cc(c1C#N)C(F)(F)F)N1C[C@H]2[C@H](CC(O)=O)[C@H]2C1 |r| Show InChI InChI=1S/C18H19F3N4O3/c1-8-14(26)7-25(8)17-10(4-22)13(18(19,20)21)3-15(23-17)24-5-11-9(2-16(27)28)12(11)6-24/h3,8-9,11-12,14,26H,2,5-7H2,1H3,(H,27,28)/t8-,9-,11-,12+,14+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	6	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of 10 nM recombinant human N-terminal His-tagged KHKC expressed in Escherichia coli BL21 (DE3) using fructose as substrate preincubated fo...				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c00944 BindingDB Entry DOI: 10.7270/Q2QC074M
					More data for this Ligand-Target Pair
Ketohexokinase (Homo sapiens (Human))	BDBM319585 (US10174007, Example 4 | US10787438, Example 4 | US...) Show SMILES C[C@H]1CCN1c1nc(cc(n1)C(F)(F)F)N1C[C@H]2[C@H](CC(O)=O)[C@H]2C1 |r| Show InChI InChI=1S/C16H19F3N4O2/c1-8-2-3-23(8)15-20-12(16(17,18)19)5-13(21-15)22-6-10-9(4-14(24)25)11(10)7-22/h5,8-11H,2-4,6-7H2,1H3,(H,24,25)/t8-,9-,10-,11+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of 1 nM recombinant human N-terminal His-tagged KHKC expressed in Escherichia coli BL21 (DE3) using fructose as substrate preincubated for...				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c00944 BindingDB Entry DOI: 10.7270/Q2QC074M
					More data for this Ligand-Target Pair
Ketohexokinase (Homo sapiens (Human))	BDBM319586 (US10174007, Example 5 | US10787438, Example 5 | US...) Show SMILES C[C@H]1[C@H](O)CN1c1nc(cc(n1)C(F)(F)F)N1C[C@H]2[C@H](CC(O)=O)[C@H]2C1 |r| Show InChI InChI=1S/C16H19F3N4O3/c1-7-11(24)6-23(7)15-20-12(16(17,18)19)3-13(21-15)22-4-9-8(2-14(25)26)10(9)5-22/h3,7-11,24H,2,4-6H2,1H3,(H,25,26)/t7-,8-,9-,10+,11+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	14	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of 1 nM recombinant human N-terminal His-tagged KHKC expressed in Escherichia coli BL21 (DE3) using fructose as substrate preincubated for...				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c00944 BindingDB Entry DOI: 10.7270/Q2QC074M
					More data for this Ligand-Target Pair
Ketohexokinase (Homo sapiens (Human))	BDBM319585 (US10174007, Example 4 | US10787438, Example 4 | US...) Show SMILES C[C@H]1CCN1c1nc(cc(n1)C(F)(F)F)N1C[C@H]2[C@H](CC(O)=O)[C@H]2C1 |r| Show InChI InChI=1S/C16H19F3N4O2/c1-8-2-3-23(8)15-20-12(16(17,18)19)5-13(21-15)22-6-10-9(4-14(24)25)11(10)7-22/h5,8-11H,2-4,6-7H2,1H3,(H,24,25)/t8-,9-,10-,11+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	28	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of recombinant human N-terminal His-tagged KHKC expressed in Escherichia coli BL21 (DE3) using 8 mM fructose as substrate preincubated for...				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c00944 BindingDB Entry DOI: 10.7270/Q2QC074M
					More data for this Ligand-Target Pair
Ketohexokinase (Homo sapiens (Human))	BDBM50548426 (CHEMBL4760155) Show SMILES [H][C@@]12CN(C[C@]1([H])[C@H]2CO)c1cc(c(C#N)c(n1)N1C[C@@H](O)[C@@H]1C)C(F)(F)F |r| Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	140	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of 10 nM recombinant human N-terminal His-tagged KHKC expressed in Escherichia coli BL21 (DE3) using fructose as substrate preincubated fo...				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c00944 BindingDB Entry DOI: 10.7270/Q2QC074M
					More data for this Ligand-Target Pair
Ketohexokinase (Homo sapiens (Human))	BDBM319585 (US10174007, Example 4 | US10787438, Example 4 | US...) Show SMILES C[C@H]1CCN1c1nc(cc(n1)C(F)(F)F)N1C[C@H]2[C@H](CC(O)=O)[C@H]2C1 |r| Show InChI InChI=1S/C16H19F3N4O2/c1-8-2-3-23(8)15-20-12(16(17,18)19)5-13(21-15)22-6-10-9(4-14(24)25)11(10)7-22/h5,8-11H,2-4,6-7H2,1H3,(H,24,25)/t8-,9-,10-,11+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	170	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of recombinant human N-terminal His-tagged KHKA expressed in Escherichia coli BL21 (DE3) using 8 mM fructose as substrate preincubated for...				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c00944 BindingDB Entry DOI: 10.7270/Q2QC074M
					More data for this Ligand-Target Pair
Ketohexokinase (Rattus norvegicus)	BDBM319585 (US10174007, Example 4 | US10787438, Example 4 | US...) Show SMILES C[C@H]1CCN1c1nc(cc(n1)C(F)(F)F)N1C[C@H]2[C@H](CC(O)=O)[C@H]2C1 |r| Show InChI InChI=1S/C16H19F3N4O2/c1-8-2-3-23(8)15-20-12(16(17,18)19)5-13(21-15)22-6-10-9(4-14(24)25)11(10)7-22/h5,8-11H,2-4,6-7H2,1H3,(H,24,25)/t8-,9-,10-,11+/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	210	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of recombinant rat N-terminal His-tagged KHK expressed in Escherichia coli BL21 (DE3) using 8 mM fructose as substrate preincubated for 30...				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c00944 BindingDB Entry DOI: 10.7270/Q2QC074M
					More data for this Ligand-Target Pair
Ketohexokinase (Homo sapiens (Human))	BDBM50548423 (CHEMBL4793621) Show SMILES [H][C@@]12CN(C[C@]1([H])[C@H]2C(O)=O)c1cc(c(C#N)c(n1)N1C[C@@H](O)[C@@H]1C)C(F)(F)F |r| Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	390	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of 10 nM recombinant human N-terminal His-tagged KHKC expressed in Escherichia coli BL21 (DE3) using fructose as substrate preincubated fo...				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c00944 BindingDB Entry DOI: 10.7270/Q2QC074M
					More data for this Ligand-Target Pair
Ketohexokinase (Homo sapiens (Human))	BDBM50548424 (CHEMBL4762437) Show SMILES C[C@]1(O)CCN(C1)c1nc(cc(c1C#N)C(F)(F)F)N1C[C@H](O)[C@H](O)C1 |r| Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	410	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of 10 nM recombinant human N-terminal His-tagged KHKC expressed in Escherichia coli BL21 (DE3) using fructose as substrate preincubated fo...				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c00944 BindingDB Entry DOI: 10.7270/Q2QC074M
					More data for this Ligand-Target Pair				3D Structure (crystal)
Ketohexokinase (Homo sapiens (Human))	BDBM50241178 (CHEMBL4070442) Show SMILES C[C@]1(O)CCN(C1)c1nc(cc(c1C#N)C(F)(F)F)N1C[C@H](O)[C@@H](O)C1 |r| Show InChI InChI=1S/C16H19F3N4O3/c1-15(26)2-3-22(8-15)14-9(5-20)10(16(17,18)19)4-13(21-14)23-6-11(24)12(25)7-23/h4,11-12,24-26H,2-3,6-8H2,1H3/t11-,12-,15-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	450	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of 10 nM recombinant human N-terminal His-tagged KHKC expressed in Escherichia coli BL21 (DE3) using fructose as substrate preincubated fo...				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c00944 BindingDB Entry DOI: 10.7270/Q2QC074M
					More data for this Ligand-Target Pair				3D Structure (crystal)
Ketohexokinase (Homo sapiens (Human))	BDBM50548425 (CHEMBL4798024) Show SMILES C[C@H]1[C@H](O)CN1c1nc(cc(c1C#N)C(F)(F)F)N1C[C@H](O)[C@H](O)C1 |r| Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	470	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of 10 nM recombinant human N-terminal His-tagged KHKC expressed in Escherichia coli BL21 (DE3) using fructose as substrate preincubated fo...				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c00944 BindingDB Entry DOI: 10.7270/Q2QC074M
					More data for this Ligand-Target Pair				3D Structure (crystal)
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Homo sapiens (Human))	BDBM319585 (US10174007, Example 4 | US10787438, Example 4 | US...) Show SMILES C[C@H]1CCN1c1nc(cc(n1)C(F)(F)F)N1C[C@H]2[C@H](CC(O)=O)[C@H]2C1 |r| Show InChI InChI=1S/C16H19F3N4O2/c1-8-2-3-23(8)15-20-12(16(17,18)19)5-13(21-15)22-6-10-9(4-14(24)25)11(10)7-22/h5,8-11H,2-4,6-7H2,1H3,(H,24,25)/t8-,9-,10-,11+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.10E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of PDE10A1 (unknown origin)				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c00944 BindingDB Entry DOI: 10.7270/Q2QC074M
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM319585 (US10174007, Example 4 | US10787438, Example 4 | US...) Show SMILES C[C@H]1CCN1c1nc(cc(n1)C(F)(F)F)N1C[C@H]2[C@H](CC(O)=O)[C@H]2C1 |r| Show InChI InChI=1S/C16H19F3N4O2/c1-8-2-3-23(8)15-20-12(16(17,18)19)5-13(21-15)22-6-10-9(4-14(24)25)11(10)7-22/h5,8-11H,2-4,6-7H2,1H3,(H,24,25)/t8-,9-,10-,11+/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of CYP2D6 (unknown origin)				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c00944 BindingDB Entry DOI: 10.7270/Q2QC074M
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM319585 (US10174007, Example 4 | US10787438, Example 4 | US...) Show SMILES C[C@H]1CCN1c1nc(cc(n1)C(F)(F)F)N1C[C@H]2[C@H](CC(O)=O)[C@H]2C1 |r| Show InChI InChI=1S/C16H19F3N4O2/c1-8-2-3-23(8)15-20-12(16(17,18)19)5-13(21-15)22-6-10-9(4-14(24)25)11(10)7-22/h5,8-11H,2-4,6-7H2,1H3,(H,24,25)/t8-,9-,10-,11+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of CYP3A4 (unknown origin)				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c00944 BindingDB Entry DOI: 10.7270/Q2QC074M
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM319585 (US10174007, Example 4 | US10787438, Example 4 | US...) Show SMILES C[C@H]1CCN1c1nc(cc(n1)C(F)(F)F)N1C[C@H]2[C@H](CC(O)=O)[C@H]2C1 |r| Show InChI InChI=1S/C16H19F3N4O2/c1-8-2-3-23(8)15-20-12(16(17,18)19)5-13(21-15)22-6-10-9(4-14(24)25)11(10)7-22/h5,8-11H,2-4,6-7H2,1H3,(H,24,25)/t8-,9-,10-,11+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of human ERG				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c00944 BindingDB Entry DOI: 10.7270/Q2QC074M
					More data for this Ligand-Target Pair
Cytochrome P450 2C19 (Homo sapiens (Human))	BDBM319585 (US10174007, Example 4 | US10787438, Example 4 | US...) Show SMILES C[C@H]1CCN1c1nc(cc(n1)C(F)(F)F)N1C[C@H]2[C@H](CC(O)=O)[C@H]2C1 |r| Show InChI InChI=1S/C16H19F3N4O2/c1-8-2-3-23(8)15-20-12(16(17,18)19)5-13(21-15)22-6-10-9(4-14(24)25)11(10)7-22/h5,8-11H,2-4,6-7H2,1H3,(H,24,25)/t8-,9-,10-,11+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of CYP2C19 (unknown origin)				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c00944 BindingDB Entry DOI: 10.7270/Q2QC074M
					More data for this Ligand-Target Pair
Cytochrome P450 1A2 (Homo sapiens (Human))	BDBM319585 (US10174007, Example 4 | US10787438, Example 4 | US...) Show SMILES C[C@H]1CCN1c1nc(cc(n1)C(F)(F)F)N1C[C@H]2[C@H](CC(O)=O)[C@H]2C1 |r| Show InChI InChI=1S/C16H19F3N4O2/c1-8-2-3-23(8)15-20-12(16(17,18)19)5-13(21-15)22-6-10-9(4-14(24)25)11(10)7-22/h5,8-11H,2-4,6-7H2,1H3,(H,24,25)/t8-,9-,10-,11+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of CYP1A2 (unknown origin)				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c00944 BindingDB Entry DOI: 10.7270/Q2QC074M
					More data for this Ligand-Target Pair
Cytochrome P450 2C8 (Homo sapiens (Human))	BDBM319585 (US10174007, Example 4 | US10787438, Example 4 | US...) Show SMILES C[C@H]1CCN1c1nc(cc(n1)C(F)(F)F)N1C[C@H]2[C@H](CC(O)=O)[C@H]2C1 |r| Show InChI InChI=1S/C16H19F3N4O2/c1-8-2-3-23(8)15-20-12(16(17,18)19)5-13(21-15)22-6-10-9(4-14(24)25)11(10)7-22/h5,8-11H,2-4,6-7H2,1H3,(H,24,25)/t8-,9-,10-,11+/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of CYP2C8 (unknown origin)				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c00944 BindingDB Entry DOI: 10.7270/Q2QC074M
					More data for this Ligand-Target Pair
Cytochrome P450 2B6 (Homo sapiens (Human))	BDBM319585 (US10174007, Example 4 | US10787438, Example 4 | US...) Show SMILES C[C@H]1CCN1c1nc(cc(n1)C(F)(F)F)N1C[C@H]2[C@H](CC(O)=O)[C@H]2C1 |r| Show InChI InChI=1S/C16H19F3N4O2/c1-8-2-3-23(8)15-20-12(16(17,18)19)5-13(21-15)22-6-10-9(4-14(24)25)11(10)7-22/h5,8-11H,2-4,6-7H2,1H3,(H,24,25)/t8-,9-,10-,11+/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of CYP2B6 (unknown origin)				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c00944 BindingDB Entry DOI: 10.7270/Q2QC074M
					More data for this Ligand-Target Pair
Cytochrome P450 2C9 (Homo sapiens (Human))	BDBM319585 (US10174007, Example 4 | US10787438, Example 4 | US...) Show SMILES C[C@H]1CCN1c1nc(cc(n1)C(F)(F)F)N1C[C@H]2[C@H](CC(O)=O)[C@H]2C1 |r| Show InChI InChI=1S/C16H19F3N4O2/c1-8-2-3-23(8)15-20-12(16(17,18)19)5-13(21-15)22-6-10-9(4-14(24)25)11(10)7-22/h5,8-11H,2-4,6-7H2,1H3,(H,24,25)/t8-,9-,10-,11+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of CYP2C9 (unknown origin)				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c00944 BindingDB Entry DOI: 10.7270/Q2QC074M
					More data for this Ligand-Target Pair
Malignant T-cell-amplified sequence 1 (Homo sapiens (human))	BDBM402876 (US10329303, Example 1) Show SMILES CC(C)Cn1c2sc(Cc3c(C)n[nH]c3C)c(-c3cccc(CO)c3F)c2c(=O)n(C)c1=O |(-4.16,-5.55,;-4.16,-4.01,;-5.5,-3.24,;-2.83,-3.24,;-2.83,-1.7,;-1.49,-.93,;-.03,-1.41,;.88,-.16,;2.42,-.16,;3.19,-1.49,;2.71,-2.96,;1.38,-3.73,;3.96,-3.86,;5.2,-2.96,;4.73,-1.49,;5.5,-.16,;-.03,1.09,;.37,2.57,;-.72,3.66,;-.32,5.15,;1.17,5.55,;2.25,4.46,;3.74,4.86,;4.83,3.77,;1.86,2.97,;2.95,1.88,;-1.49,.61,;-2.83,1.38,;-2.83,2.92,;-4.16,.61,;-5.5,1.38,;-4.16,-.93,;-5.5,-1.7,)| Show InChI InChI=1S/C24H27FN4O3S/c1-12(2)10-29-23-20(22(31)28(5)24(29)32)19(16-8-6-7-15(11-30)21(16)25)18(33-23)9-17-13(3)26-27-14(17)4/h6-8,12,30H,9-11H2,1-5H3,(H,26,27)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	n/a	n/a	<20	n/a	n/a	n/a	n/a
Virginia Commonwealth University					Assay Description pecific Examples 1-52 of compounds of the invention, with estimated EC50 values determined using an MTT assay for 4-day viability of Raji (Burkitt...				Bioorg Med Chem 17: 6496-504 (2009) BindingDB Entry DOI: 10.7270/Q2B27XM9
					More data for this Ligand-Target Pair
Malignant T-cell-amplified sequence 1 (Homo sapiens (human))	BDBM402882 (US10329303, Example 2) Show SMILES CC(C)Cn1c2sc(Cc3c(C)n[nH]c3C)c(-c3cc(C)cc(CO)c3F)c2c(=O)n(C)c1=O |(-4.16,-5.89,;-4.16,-4.35,;-5.5,-3.58,;-2.83,-3.58,;-2.83,-2.04,;-1.49,-1.27,;-.03,-1.75,;.88,-.5,;2.42,-.5,;3.19,-1.84,;2.71,-3.3,;1.38,-4.07,;3.96,-4.21,;5.2,-3.3,;4.73,-1.84,;5.5,-.5,;-.03,.74,;.37,2.23,;-.72,3.32,;-.32,4.81,;-1.41,5.89,;1.17,5.2,;2.25,4.12,;3.74,4.51,;4.83,3.42,;1.86,2.63,;2.95,1.54,;-1.49,.27,;-2.83,1.04,;-2.83,2.58,;-4.16,.27,;-5.5,1.04,;-4.16,-1.27,;-5.5,-2.04,)| Show InChI InChI=1S/C25H29FN4O3S/c1-12(2)10-30-24-21(23(32)29(6)25(30)33)20(18-8-13(3)7-16(11-31)22(18)26)19(34-24)9-17-14(4)27-28-15(17)5/h7-8,12,31H,9-11H2,1-6H3,(H,27,28)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	n/a	n/a	100	n/a	n/a	n/a	n/a
Virginia Commonwealth University					Assay Description pecific Examples 1-52 of compounds of the invention, with estimated EC50 values determined using an MTT assay for 4-day viability of Raji (Burkitt...				Bioorg Med Chem 17: 6496-504 (2009) BindingDB Entry DOI: 10.7270/Q2B27XM9
					More data for this Ligand-Target Pair
Malignant T-cell-amplified sequence 1 (Homo sapiens (human))	BDBM402974 (US10329303, Example 3) Show SMILES CC(C)Cn1c2sc(Cc3c(C)n[nH]c3C)c(-c3c(F)cc(F)c(CO)c3F)c2c(=O)n(C)c1=O |(-4.16,-6.29,;-4.16,-4.75,;-5.5,-3.98,;-2.83,-3.98,;-2.83,-2.44,;-1.49,-1.67,;-.03,-2.15,;.88,-.9,;2.42,-.9,;3.19,-2.24,;2.71,-3.7,;1.38,-4.47,;3.96,-4.61,;5.2,-3.7,;4.73,-2.24,;5.5,-.9,;-.03,.34,;.37,1.83,;-.72,2.92,;-2.21,3.32,;-.32,4.41,;1.17,4.81,;1.56,6.29,;2.25,3.72,;3.74,4.12,;4.83,3.03,;1.86,2.23,;2.95,1.14,;-1.49,-.13,;-2.83,.64,;-2.83,2.18,;-4.16,-.13,;-5.5,.64,;-4.16,-1.67,;-5.5,-2.44,)| Show InChI InChI=1S/C24H25F3N4O3S/c1-10(2)8-31-23-20(22(33)30(5)24(31)34)19(17(35-23)6-13-11(3)28-29-12(13)4)18-16(26)7-15(25)14(9-32)21(18)27/h7,10,32H,6,8-9H2,1-5H3,(H,28,29)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	n/a	n/a	5.50E+3	n/a	n/a	n/a	n/a
Virginia Commonwealth University					Assay Description pecific Examples 1-52 of compounds of the invention, with estimated EC50 values determined using an MTT assay for 4-day viability of Raji (Burkitt...				Bioorg Med Chem 17: 6496-504 (2009) BindingDB Entry DOI: 10.7270/Q2B27XM9
					More data for this Ligand-Target Pair
Malignant T-cell-amplified sequence 1 (Homo sapiens (human))	BDBM402975 (US10329303, Example 4) Show SMILES CC(C)Cn1c2sc(Cc3c(C)n[nH]c3C)c(-c3cnc(F)c(CO)c3)c2c(=O)n(C)c1=O Show InChI InChI=1S/C23H26FN5O3S/c1-11(2)9-29-22-19(21(31)28(5)23(29)32)18(14-6-15(10-30)20(24)25-8-14)17(33-22)7-16-12(3)26-27-13(16)4/h6,8,11,30H,7,9-10H2,1-5H3,(H,26,27)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	n/a	n/a	200	n/a	n/a	n/a	n/a
Virginia Commonwealth University					Assay Description pecific Examples 1-52 of compounds of the invention, with estimated EC50 values determined using an MTT assay for 4-day viability of Raji (Burkitt...				Bioorg Med Chem 17: 6496-504 (2009) BindingDB Entry DOI: 10.7270/Q2B27XM9
					More data for this Ligand-Target Pair
Malignant T-cell-amplified sequence 1 (Homo sapiens (human))	BDBM403025 (US10329303, Example 5) Show SMILES CC(C)Cn1c2sc(Cc3c(C)n[nH]c3C)c(-c3cc(F)c(F)c(CO)c3)c2c(=O)n(C)c1=O Show InChI InChI=1S/C24H26F2N4O3S/c1-11(2)9-30-23-20(22(32)29(5)24(30)33)19(14-6-15(10-31)21(26)17(25)7-14)18(34-23)8-16-12(3)27-28-13(16)4/h6-7,11,31H,8-10H2,1-5H3,(H,27,28)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	n/a	n/a	160	n/a	n/a	n/a	n/a
Virginia Commonwealth University					Assay Description pecific Examples 1-52 of compounds of the invention, with estimated EC50 values determined using an MTT assay for 4-day viability of Raji (Burkitt...				Bioorg Med Chem 17: 6496-504 (2009) BindingDB Entry DOI: 10.7270/Q2B27XM9
					More data for this Ligand-Target Pair
Malignant T-cell-amplified sequence 1 (Homo sapiens (human))	BDBM403040 (US10329303, Example 6) Show SMILES CC(C)Cn1c2sc(Cc3c(C)n[nH]c3C)c(-c3cc(CO)c(F)cc3F)c2c(=O)n(C)c1=O |(-4.16,-6.29,;-4.16,-4.75,;-5.5,-3.98,;-2.83,-3.98,;-2.83,-2.44,;-1.49,-1.67,;-.03,-2.15,;.88,-.9,;2.42,-.9,;3.19,-2.24,;2.71,-3.7,;1.38,-4.47,;3.96,-4.61,;5.2,-3.7,;4.73,-2.24,;5.5,-.9,;-.03,.34,;.37,1.83,;1.86,2.23,;2.25,3.72,;3.74,4.12,;4.83,3.03,;1.17,4.81,;1.56,6.29,;-.32,4.41,;-.72,2.92,;-2.21,3.32,;-1.49,-.13,;-2.83,.64,;-2.83,2.18,;-4.16,-.13,;-5.5,.64,;-4.16,-1.67,;-5.5,-2.44,)| Show InChI InChI=1S/C24H26F2N4O3S/c1-11(2)9-30-23-21(22(32)29(5)24(30)33)20(16-6-14(10-31)17(25)8-18(16)26)19(34-23)7-15-12(3)27-28-13(15)4/h6,8,11,31H,7,9-10H2,1-5H3,(H,27,28)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	n/a	n/a	<20	n/a	n/a	n/a	n/a
Virginia Commonwealth University					Assay Description pecific Examples 1-52 of compounds of the invention, with estimated EC50 values determined using an MTT assay for 4-day viability of Raji (Burkitt...				Bioorg Med Chem 17: 6496-504 (2009) BindingDB Entry DOI: 10.7270/Q2B27XM9
					More data for this Ligand-Target Pair
Malignant T-cell-amplified sequence 1 (Homo sapiens (human))	BDBM403041 (US10329303, Example 7) Show SMILES CC(C)Cn1c2sc(Cc3c(C)n[nH]c3C)c(-c3ccc(F)c(CO)c3F)c2c(=O)n(C)c1=O |(-4.16,-6.29,;-4.16,-4.75,;-5.5,-3.98,;-2.83,-3.98,;-2.83,-2.44,;-1.49,-1.67,;-.03,-2.15,;.88,-.9,;2.42,-.9,;3.19,-2.24,;2.71,-3.7,;1.38,-4.47,;3.96,-4.61,;5.2,-3.7,;4.73,-2.24,;5.5,-.9,;-.03,.34,;.37,1.83,;-.72,2.92,;-.32,4.41,;1.17,4.81,;1.56,6.29,;2.25,3.72,;3.74,4.12,;4.83,3.03,;1.86,2.23,;2.95,1.14,;-1.49,-.13,;-2.83,.64,;-2.83,2.18,;-4.16,-.13,;-5.5,.64,;-4.16,-1.67,;-5.5,-2.44,)| Show InChI InChI=1S/C24H26F2N4O3S/c1-11(2)9-30-23-20(22(32)29(5)24(30)33)19(14-6-7-17(25)16(10-31)21(14)26)18(34-23)8-15-12(3)27-28-13(15)4/h6-7,11,31H,8-10H2,1-5H3,(H,27,28)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	n/a	n/a	<20	n/a	n/a	n/a	n/a
Virginia Commonwealth University					Assay Description pecific Examples 1-52 of compounds of the invention, with estimated EC50 values determined using an MTT assay for 4-day viability of Raji (Burkitt...				Bioorg Med Chem 17: 6496-504 (2009) BindingDB Entry DOI: 10.7270/Q2B27XM9
					More data for this Ligand-Target Pair
Malignant T-cell-amplified sequence 1 (Homo sapiens (human))	BDBM403059 (US10329303, Example 8) Show SMILES CC(C)Cn1c2sc(Cc3c(C)n[nH]c3C)c(-c3cncc(c3)C(O)C(F)(F)F)c2c(=O)n(C)c1=O Show InChI InChI=1S/C24H26F3N5O3S/c1-11(2)10-32-22-19(21(34)31(5)23(32)35)18(17(36-22)7-16-12(3)29-30-13(16)4)14-6-15(9-28-8-14)20(33)24(25,26)27/h6,8-9,11,20,33H,7,10H2,1-5H3,(H,29,30)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	n/a	n/a	34	n/a	n/a	n/a	n/a
Virginia Commonwealth University					Assay Description pecific Examples 1-52 of compounds of the invention, with estimated EC50 values determined using an MTT assay for 4-day viability of Raji (Burkitt...				Bioorg Med Chem 17: 6496-504 (2009) BindingDB Entry DOI: 10.7270/Q2B27XM9
					More data for this Ligand-Target Pair
Malignant T-cell-amplified sequence 1 (Homo sapiens (human))	BDBM403093 (US10329303, Example 9) Show SMILES CC(C)Cn1c2sc(Cc3c(C)n[nH]c3C)c(-c3ccc(F)c(CO)c3)c2c(=O)n(C)c1=O Show InChI InChI=1S/C24H27FN4O3S/c1-12(2)10-29-23-21(22(31)28(5)24(29)32)20(15-6-7-18(25)16(8-15)11-30)19(33-23)9-17-13(3)26-27-14(17)4/h6-8,12,30H,9-11H2,1-5H3,(H,26,27)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	n/a	n/a	<20	n/a	n/a	n/a	n/a
Virginia Commonwealth University					Assay Description pecific Examples 1-52 of compounds of the invention, with estimated EC50 values determined using an MTT assay for 4-day viability of Raji (Burkitt...				Bioorg Med Chem 17: 6496-504 (2009) BindingDB Entry DOI: 10.7270/Q2B27XM9
					More data for this Ligand-Target Pair
Malignant T-cell-amplified sequence 1 (Homo sapiens (human))	BDBM403094 (US10329303, Example 10) Show SMILES CC(C)Cn1c2sc(Cc3c(C)n[nH]c3C)c(-c3ccnc(CO)c3)c2c(=O)n(C)c1=O Show InChI InChI=1S/C23H27N5O3S/c1-12(2)10-28-22-20(21(30)27(5)23(28)31)19(15-6-7-24-16(8-15)11-29)18(32-22)9-17-13(3)25-26-14(17)4/h6-8,12,29H,9-11H2,1-5H3,(H,25,26)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	n/a	n/a	90	n/a	n/a	n/a	n/a
Virginia Commonwealth University					Assay Description pecific Examples 1-52 of compounds of the invention, with estimated EC50 values determined using an MTT assay for 4-day viability of Raji (Burkitt...				Bioorg Med Chem 17: 6496-504 (2009) BindingDB Entry DOI: 10.7270/Q2B27XM9
					More data for this Ligand-Target Pair
Malignant T-cell-amplified sequence 1 (Homo sapiens (human))	BDBM403095 (US10329303, Example 11) Show SMILES CC(C)Cn1c2sc(Cc3c(C)n[nH]c3C)c(-c3cc(F)cc(CO)c3)c2c(=O)n(C)c1=O Show InChI InChI=1S/C24H27FN4O3S/c1-12(2)10-29-23-21(22(31)28(5)24(29)32)20(16-6-15(11-30)7-17(25)8-16)19(33-23)9-18-13(3)26-27-14(18)4/h6-8,12,30H,9-11H2,1-5H3,(H,26,27)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	n/a	n/a	25	n/a	n/a	n/a	n/a
Virginia Commonwealth University					Assay Description pecific Examples 1-52 of compounds of the invention, with estimated EC50 values determined using an MTT assay for 4-day viability of Raji (Burkitt...				Bioorg Med Chem 17: 6496-504 (2009) BindingDB Entry DOI: 10.7270/Q2B27XM9
					More data for this Ligand-Target Pair
Malignant T-cell-amplified sequence 1 (Homo sapiens (human))	BDBM403109 (US10329303, Example 12) Show SMILES CC(C)Cn1c2sc(Cc3c(C)n[nH]c3C)c(-c3cncc(CO)c3)c2c(=O)n(C)c1=O Show InChI InChI=1S/C23H27N5O3S/c1-12(2)10-28-22-20(21(30)27(5)23(28)31)19(16-6-15(11-29)8-24-9-16)18(32-22)7-17-13(3)25-26-14(17)4/h6,8-9,12,29H,7,10-11H2,1-5H3,(H,25,26)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	n/a	n/a	75	n/a	n/a	n/a	n/a
Virginia Commonwealth University					Assay Description pecific Examples 1-52 of compounds of the invention, with estimated EC50 values determined using an MTT assay for 4-day viability of Raji (Burkitt...				Bioorg Med Chem 17: 6496-504 (2009) BindingDB Entry DOI: 10.7270/Q2B27XM9
					More data for this Ligand-Target Pair
Malignant T-cell-amplified sequence 1 (Homo sapiens (human))	BDBM403111 (US10329303, Example 13) Show SMILES CC(C)Cn1c2sc(Cc3c(C)n[nH]c3C)c(-c3cccc(c3)C(C)O)c2c(=O)n(C)c1=O Show InChI InChI=1S/C25H30N4O3S/c1-13(2)12-29-24-22(23(31)28(6)25(29)32)21(18-9-7-8-17(10-18)16(5)30)20(33-24)11-19-14(3)26-27-15(19)4/h7-10,13,16,30H,11-12H2,1-6H3,(H,26,27)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	n/a	n/a	50	n/a	n/a	n/a	n/a
Virginia Commonwealth University					Assay Description pecific Examples 1-52 of compounds of the invention, with estimated EC50 values determined using an MTT assay for 4-day viability of Raji (Burkitt...				Bioorg Med Chem 17: 6496-504 (2009) BindingDB Entry DOI: 10.7270/Q2B27XM9
					More data for this Ligand-Target Pair
Malignant T-cell-amplified sequence 1 (Homo sapiens (human))	BDBM403118 (US10329303, Example 14) Show SMILES CC(C)Cn1c2sc(Cc3c(C)n[nH]c3C)c(-c3cccc(c3)C(O)C(F)(F)F)c2c(=O)n(C)c1=O Show InChI InChI=1S/C25H27F3N4O3S/c1-12(2)11-32-23-20(22(34)31(5)24(32)35)19(18(36-23)10-17-13(3)29-30-14(17)4)15-7-6-8-16(9-15)21(33)25(26,27)28/h6-9,12,21,33H,10-11H2,1-5H3,(H,29,30)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	n/a	n/a	<20	n/a	n/a	n/a	n/a
Virginia Commonwealth University					Assay Description pecific Examples 1-52 of compounds of the invention, with estimated EC50 values determined using an MTT assay for 4-day viability of Raji (Burkitt...				Bioorg Med Chem 17: 6496-504 (2009) BindingDB Entry DOI: 10.7270/Q2B27XM9
					More data for this Ligand-Target Pair
Malignant T-cell-amplified sequence 1 (Homo sapiens (human))	BDBM403142 (US10329303, Example 15) Show SMILES CC(C)Cn1c2sc(Cc3c(C)n[nH]c3C)c(-c3cccc(CO)c3)c2c(=O)n(C)c1=O Show InChI InChI=1S/C24H28N4O3S/c1-13(2)11-28-23-21(22(30)27(5)24(28)31)20(17-8-6-7-16(9-17)12-29)19(32-23)10-18-14(3)25-26-15(18)4/h6-9,13,29H,10-12H2,1-5H3,(H,25,26)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	n/a	n/a	<20	n/a	n/a	n/a	n/a
Virginia Commonwealth University					Assay Description pecific Examples 1-52 of compounds of the invention, with estimated EC50 values determined using an MTT assay for 4-day viability of Raji (Burkitt...				Bioorg Med Chem 17: 6496-504 (2009) BindingDB Entry DOI: 10.7270/Q2B27XM9
					More data for this Ligand-Target Pair
Malignant T-cell-amplified sequence 1 (Homo sapiens (human))	BDBM403155 (US10329303, Example 16) Show SMILES CC(C)Cn1c2sc(Cc3c(C)n[nH]c3C)c(-c3ccc(F)c(CO)c3)c2c(=O)n(C2CC2)c1=O Show InChI InChI=1S/C26H29FN4O3S/c1-13(2)11-30-25-23(24(33)31(26(30)34)18-6-7-18)22(16-5-8-20(27)17(9-16)12-32)21(35-25)10-19-14(3)28-29-15(19)4/h5,8-9,13,18,32H,6-7,10-12H2,1-4H3,(H,28,29)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	n/a	n/a	220	n/a	n/a	n/a	n/a
Virginia Commonwealth University					Assay Description pecific Examples 1-52 of compounds of the invention, with estimated EC50 values determined using an MTT assay for 4-day viability of Raji (Burkitt...				Bioorg Med Chem 17: 6496-504 (2009) BindingDB Entry DOI: 10.7270/Q2B27XM9
					More data for this Ligand-Target Pair
Malignant T-cell-amplified sequence 1 (Homo sapiens (human))	BDBM403158 (US10329303, Example 17) Show SMILES CC(C)Cn1c2sc(Cc3c(C)n[nH]c3C)c(-c3cc(C)cc(CO)c3F)c2c(=O)n(C2CC2)c1=O |(-3.39,-5.89,;-3.39,-4.35,;-4.73,-3.58,;-2.06,-3.58,;-2.06,-2.04,;-.72,-1.27,;.74,-1.75,;1.65,-.5,;3.19,-.5,;3.96,-1.84,;3.48,-3.3,;2.15,-4.07,;4.73,-4.21,;5.97,-3.3,;5.5,-1.84,;6.27,-.5,;.74,.74,;1.14,2.23,;.05,3.32,;.45,4.81,;-.64,5.89,;1.94,5.2,;3.02,4.12,;4.51,4.51,;5.6,3.42,;2.63,2.63,;3.72,1.54,;-.72,.27,;-2.06,1.04,;-2.06,2.58,;-3.39,.27,;-4.73,1.04,;-6.27,1.04,;-5.5,2.37,;-3.39,-1.27,;-4.73,-2.04,)| Show InChI InChI=1S/C27H31FN4O3S/c1-13(2)11-31-26-23(25(34)32(27(31)35)18-6-7-18)22(20-9-14(3)8-17(12-33)24(20)28)21(36-26)10-19-15(4)29-30-16(19)5/h8-9,13,18,33H,6-7,10-12H2,1-5H3,(H,29,30)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	n/a	n/a	100	n/a	n/a	n/a	n/a
Virginia Commonwealth University					Assay Description pecific Examples 1-52 of compounds of the invention, with estimated EC50 values determined using an MTT assay for 4-day viability of Raji (Burkitt...				Bioorg Med Chem 17: 6496-504 (2009) BindingDB Entry DOI: 10.7270/Q2B27XM9
					More data for this Ligand-Target Pair
Malignant T-cell-amplified sequence 1 (Homo sapiens (human))	BDBM403181 (US10329303, Example 18) Show SMILES CC(C)Cn1c2sc(Cc3c(C)n[nH]c3C)c(-c3cc(F)c(F)c(CO)c3)c2c(=O)n(C2CC2)c1=O Show InChI InChI=1S/C26H28F2N4O3S/c1-12(2)10-31-25-22(24(34)32(26(31)35)17-5-6-17)21(15-7-16(11-33)23(28)19(27)8-15)20(36-25)9-18-13(3)29-30-14(18)4/h7-8,12,17,33H,5-6,9-11H2,1-4H3,(H,29,30)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	n/a	n/a	900	n/a	n/a	n/a	n/a
Virginia Commonwealth University					Assay Description pecific Examples 1-52 of compounds of the invention, with estimated EC50 values determined using an MTT assay for 4-day viability of Raji (Burkitt...				Bioorg Med Chem 17: 6496-504 (2009) BindingDB Entry DOI: 10.7270/Q2B27XM9
					More data for this Ligand-Target Pair
Malignant T-cell-amplified sequence 1 (Homo sapiens (human))	BDBM403182 (US10329303, Example 19) Show SMILES CC(C)Cn1c2sc(Cc3c(C)n[nH]c3C)c(-c3cc(CO)c(F)cc3F)c2c(=O)n(C2CC2)c1=O |(-3.39,-6.29,;-3.39,-4.75,;-4.73,-3.98,;-2.06,-3.98,;-2.06,-2.44,;-.72,-1.67,;.74,-2.15,;1.65,-.9,;3.19,-.9,;3.96,-2.24,;3.48,-3.7,;2.15,-4.47,;4.73,-4.61,;5.97,-3.7,;5.5,-2.24,;6.27,-.9,;.74,.34,;1.14,1.83,;2.63,2.23,;3.02,3.72,;4.51,4.12,;5.6,3.03,;1.94,4.81,;2.33,6.29,;.45,4.41,;.05,2.92,;-1.44,3.32,;-.72,-.13,;-2.06,.64,;-2.06,2.18,;-3.39,-.13,;-4.73,.64,;-6.27,.64,;-5.5,1.97,;-3.39,-1.67,;-4.73,-2.44,)| Show InChI InChI=1S/C26H28F2N4O3S/c1-12(2)10-31-25-23(24(34)32(26(31)35)16-5-6-16)22(18-7-15(11-33)19(27)9-20(18)28)21(36-25)8-17-13(3)29-30-14(17)4/h7,9,12,16,33H,5-6,8,10-11H2,1-4H3,(H,29,30)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	n/a	n/a	70	n/a	n/a	n/a	n/a
Virginia Commonwealth University					Assay Description pecific Examples 1-52 of compounds of the invention, with estimated EC50 values determined using an MTT assay for 4-day viability of Raji (Burkitt...				Bioorg Med Chem 17: 6496-504 (2009) BindingDB Entry DOI: 10.7270/Q2B27XM9
					More data for this Ligand-Target Pair
Malignant T-cell-amplified sequence 1 (Homo sapiens (human))	BDBM403184 (US10329303, Example 20) Show SMILES CC(C)Cn1c2sc(Cc3c(C)n[nH]c3C)c(-c3cccc(CO)c3F)c2c(=O)n(C2CC2)c1=O |(-3.39,-5.55,;-3.39,-4.01,;-4.73,-3.24,;-2.06,-3.24,;-2.06,-1.7,;-.72,-.93,;.74,-1.41,;1.65,-.16,;3.19,-.16,;3.96,-1.49,;3.48,-2.96,;2.15,-3.73,;4.73,-3.86,;5.97,-2.96,;5.5,-1.49,;6.27,-.16,;.74,1.09,;1.14,2.57,;.05,3.66,;.45,5.15,;1.94,5.55,;3.02,4.46,;4.51,4.86,;5.6,3.77,;2.63,2.97,;3.72,1.88,;-.72,.61,;-2.06,1.38,;-2.06,2.92,;-3.39,.61,;-4.73,1.38,;-6.27,1.38,;-5.5,2.71,;-3.39,-.93,;-4.73,-1.7,)| Show InChI InChI=1S/C26H29FN4O3S/c1-13(2)11-30-25-22(24(33)31(26(30)34)17-8-9-17)21(18-7-5-6-16(12-32)23(18)27)20(35-25)10-19-14(3)28-29-15(19)4/h5-7,13,17,32H,8-12H2,1-4H3,(H,28,29)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	n/a	n/a	<20	n/a	n/a	n/a	n/a
Virginia Commonwealth University					Assay Description pecific Examples 1-52 of compounds of the invention, with estimated EC50 values determined using an MTT assay for 4-day viability of Raji (Burkitt...				Bioorg Med Chem 17: 6496-504 (2009) BindingDB Entry DOI: 10.7270/Q2B27XM9
					More data for this Ligand-Target Pair
Malignant T-cell-amplified sequence 1 (Homo sapiens (human))	BDBM403188 (US10329303, Example 21) Show SMILES CC(C)Cn1c2sc(Cc3c(C)n[nH]c3C)c(-c3ccc(F)c(CO)c3F)c2c(=O)n(C2CC2)c1=O |(-3.39,-6.29,;-3.39,-4.75,;-4.73,-3.98,;-2.06,-3.98,;-2.06,-2.44,;-.72,-1.67,;.74,-2.15,;1.65,-.9,;3.19,-.9,;3.96,-2.24,;3.48,-3.7,;2.15,-4.47,;4.73,-4.61,;5.97,-3.7,;5.5,-2.24,;6.27,-.9,;.74,.34,;1.14,1.83,;.05,2.92,;.45,4.41,;1.94,4.81,;2.33,6.29,;3.02,3.72,;4.51,4.12,;5.6,3.03,;2.63,2.23,;3.72,1.14,;-.72,-.13,;-2.06,.64,;-2.06,2.18,;-3.39,-.13,;-4.73,.64,;-6.27,.64,;-5.5,1.97,;-3.39,-1.67,;-4.73,-2.44,)| Show InChI InChI=1S/C26H28F2N4O3S/c1-12(2)10-31-25-22(24(34)32(26(31)35)15-5-6-15)21(16-7-8-19(27)18(11-33)23(16)28)20(36-25)9-17-13(3)29-30-14(17)4/h7-8,12,15,33H,5-6,9-11H2,1-4H3,(H,29,30)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	n/a	n/a	<20	n/a	n/a	n/a	n/a
Virginia Commonwealth University					Assay Description pecific Examples 1-52 of compounds of the invention, with estimated EC50 values determined using an MTT assay for 4-day viability of Raji (Burkitt...				Bioorg Med Chem 17: 6496-504 (2009) BindingDB Entry DOI: 10.7270/Q2B27XM9
					More data for this Ligand-Target Pair
Malignant T-cell-amplified sequence 1 (Homo sapiens (human))	BDBM403218 (US10329303, Example 22) Show SMILES CC(C)Cn1c2sc(Cc3c(C)n[nH]c3C)c(-c3cc(CO)ccc3F)c2c(=O)n(C2CC2)c1=O |(-3.39,-5.55,;-3.39,-4.01,;-4.73,-3.24,;-2.06,-3.24,;-2.06,-1.7,;-.72,-.93,;.74,-1.41,;1.65,-.16,;3.19,-.16,;3.96,-1.49,;3.48,-2.96,;2.15,-3.73,;4.73,-3.86,;5.97,-2.96,;5.5,-1.49,;6.27,-.16,;.74,1.09,;1.14,2.57,;2.63,2.97,;3.02,4.46,;4.51,4.86,;5.6,3.77,;1.94,5.55,;.45,5.15,;.05,3.66,;-1.44,4.06,;-.72,.61,;-2.06,1.38,;-2.06,2.92,;-3.39,.61,;-4.73,1.38,;-6.27,1.38,;-5.5,2.71,;-3.39,-.93,;-4.73,-1.7,)| Show InChI InChI=1S/C26H29FN4O3S/c1-13(2)11-30-25-23(24(33)31(26(30)34)17-6-7-17)22(19-9-16(12-32)5-8-20(19)27)21(35-25)10-18-14(3)28-29-15(18)4/h5,8-9,13,17,32H,6-7,10-12H2,1-4H3,(H,28,29)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	n/a	n/a	<20	n/a	n/a	n/a	n/a
Virginia Commonwealth University					Assay Description pecific Examples 1-52 of compounds of the invention, with estimated EC50 values determined using an MTT assay for 4-day viability of Raji (Burkitt...				Bioorg Med Chem 17: 6496-504 (2009) BindingDB Entry DOI: 10.7270/Q2B27XM9
					More data for this Ligand-Target Pair
Malignant T-cell-amplified sequence 1 (Homo sapiens (human))	BDBM403224 (US10329303, Example 23) Show SMILES CC(C)Cn1c2sc(Cc3c(C)n[nH]c3C)c(-c3ccnc(CO)c3)c2c(=O)n(C2CC2)c1=O Show InChI InChI=1S/C25H29N5O3S/c1-13(2)11-29-24-22(23(32)30(25(29)33)18-5-6-18)21(16-7-8-26-17(9-16)12-31)20(34-24)10-19-14(3)27-28-15(19)4/h7-9,13,18,31H,5-6,10-12H2,1-4H3,(H,27,28)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	n/a	n/a	<20	n/a	n/a	n/a	n/a
Virginia Commonwealth University					Assay Description pecific Examples 1-52 of compounds of the invention, with estimated EC50 values determined using an MTT assay for 4-day viability of Raji (Burkitt...				Bioorg Med Chem 17: 6496-504 (2009) BindingDB Entry DOI: 10.7270/Q2B27XM9
					More data for this Ligand-Target Pair
Malignant T-cell-amplified sequence 1 (Homo sapiens (human))	BDBM403225 (US10329303, Example 24) Show SMILES CC(C)Cn1c2sc(Cc3c(C)n[nH]c3C)c(-c3cccc(CO)c3)c2c(=O)n(C2CC2)c1=O Show InChI InChI=1S/C26H30N4O3S/c1-14(2)12-29-25-23(24(32)30(26(29)33)19-8-9-19)22(18-7-5-6-17(10-18)13-31)21(34-25)11-20-15(3)27-28-16(20)4/h5-7,10,14,19,31H,8-9,11-13H2,1-4H3,(H,27,28)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	n/a	n/a	1	n/a	n/a	n/a	n/a
Virginia Commonwealth University					Assay Description pecific Examples 1-52 of compounds of the invention, with estimated EC50 values determined using an MTT assay for 4-day viability of Raji (Burkitt...				Bioorg Med Chem 17: 6496-504 (2009) BindingDB Entry DOI: 10.7270/Q2B27XM9
					More data for this Ligand-Target Pair
Malignant T-cell-amplified sequence 1 (Homo sapiens (human))	BDBM403226 (US10329303, Example 25) Show SMILES CC(C)Cc1nn(C)c(=O)c2c(-c3ncc(CO)s3)n(Cc3cccc4ccccc34)cc12 Show InChI InChI=1S/C26H26N4O2S/c1-16(2)11-22-21-14-30(13-18-9-6-8-17-7-4-5-10-20(17)18)24(23(21)26(32)29(3)28-22)25-27-12-19(15-31)33-25/h4-10,12,14,16,31H,11,13,15H2,1-3H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	n/a	n/a	300	n/a	n/a	n/a	n/a
Virginia Commonwealth University					Assay Description pecific Examples 1-52 of compounds of the invention, with estimated EC50 values determined using an MTT assay for 4-day viability of Raji (Burkitt...				Bioorg Med Chem 17: 6496-504 (2009) BindingDB Entry DOI: 10.7270/Q2B27XM9
					More data for this Ligand-Target Pair
Malignant T-cell-amplified sequence 1 (Homo sapiens (human))	BDBM403227 (US10329303, Example 26) Show SMILES CC(C)Cc1nn(C)c(=O)c2c(-c3csc(CO)n3)n(Cc3cccc4ccccc34)cc12 Show InChI InChI=1S/C26H26N4O2S/c1-16(2)11-21-20-13-30(12-18-9-6-8-17-7-4-5-10-19(17)18)25(22-15-33-23(14-31)27-22)24(20)26(32)29(3)28-21/h4-10,13,15-16,31H,11-12,14H2,1-3H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	n/a	n/a	90	n/a	n/a	n/a	n/a
Virginia Commonwealth University					Assay Description pecific Examples 1-52 of compounds of the invention, with estimated EC50 values determined using an MTT assay for 4-day viability of Raji (Burkitt...				Bioorg Med Chem 17: 6496-504 (2009) BindingDB Entry DOI: 10.7270/Q2B27XM9
					More data for this Ligand-Target Pair
Malignant T-cell-amplified sequence 1 (Homo sapiens (human))	BDBM403228 (US10329303, Example 27) Show SMILES CC(C)Cc1nn(C)c(=O)c2c(-c3ccc(F)c(CO)c3F)n(Cc3cccc4ccccc34)cc12 |(-5.32,-6.29,;-5.32,-4.75,;-6.65,-3.98,;-3.98,-3.98,;-3.98,-2.44,;-5.32,-1.67,;-5.32,-.13,;-6.65,.64,;-3.98,.64,;-3.98,2.18,;-2.65,-.13,;-1.18,.34,;-.79,1.83,;-1.88,2.92,;-1.48,4.41,;.01,4.81,;.41,6.29,;1.1,3.72,;2.59,4.12,;2.99,5.6,;.7,2.23,;1.79,1.14,;-.28,-.9,;1.26,-.9,;2.03,-2.24,;1.26,-3.57,;2.03,-4.9,;3.57,-4.9,;4.34,-3.57,;5.88,-3.57,;6.65,-2.24,;5.88,-.9,;4.34,-.9,;3.57,-2.24,;-1.18,-2.15,;-2.65,-1.67,)| Show InChI InChI=1S/C29H27F2N3O2/c1-17(2)13-25-22-15-34(14-19-9-6-8-18-7-4-5-10-20(18)19)28(26(22)29(36)33(3)32-25)21-11-12-24(30)23(16-35)27(21)31/h4-12,15,17,35H,13-14,16H2,1-3H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	n/a	n/a	80	n/a	n/a	n/a	n/a
Virginia Commonwealth University					Assay Description pecific Examples 1-52 of compounds of the invention, with estimated EC50 values determined using an MTT assay for 4-day viability of Raji (Burkitt...				Bioorg Med Chem 17: 6496-504 (2009) BindingDB Entry DOI: 10.7270/Q2B27XM9
					More data for this Ligand-Target Pair
Malignant T-cell-amplified sequence 1 (Homo sapiens (human))	BDBM403229 (US10329303, Example 28) Show SMILES CC(C)Cc1nn(C)c(=O)c2c(-c3cc(CO)ccc3F)n(Cc3cccc4ccccc34)cc12 |(-5.32,-5.95,;-5.32,-4.41,;-6.65,-3.64,;-3.98,-3.64,;-3.98,-2.1,;-5.32,-1.33,;-5.32,.21,;-6.65,.98,;-3.98,.98,;-3.98,2.52,;-2.65,.21,;-1.18,.69,;-.79,2.18,;.7,2.57,;1.1,4.06,;2.59,4.46,;2.99,5.95,;.01,5.15,;-1.48,4.75,;-1.88,3.26,;-3.36,3.66,;-.28,-.56,;1.26,-.56,;2.03,-1.89,;1.26,-3.23,;2.03,-4.56,;3.57,-4.56,;4.34,-3.23,;5.88,-3.23,;6.65,-1.89,;5.88,-.56,;4.34,-.56,;3.57,-1.89,;-1.18,-1.8,;-2.65,-1.33,)| Show InChI InChI=1S/C29H28FN3O2/c1-18(2)13-26-24-16-33(15-21-9-6-8-20-7-4-5-10-22(20)21)28(27(24)29(35)32(3)31-26)23-14-19(17-34)11-12-25(23)30/h4-12,14,16,18,34H,13,15,17H2,1-3H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	n/a	n/a	40	n/a	n/a	n/a	n/a
Virginia Commonwealth University					Assay Description pecific Examples 1-52 of compounds of the invention, with estimated EC50 values determined using an MTT assay for 4-day viability of Raji (Burkitt...				Bioorg Med Chem 17: 6496-504 (2009) BindingDB Entry DOI: 10.7270/Q2B27XM9
					More data for this Ligand-Target Pair

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