BDBM251588 US9453031, 11

SMILES: CNc1nc2ccccc2n1-c1nc2N3CCOC[C@H]3COc2c(n1)C(C)(C)S(C)(=O)=O

InChI Key: InChIKey=JEWXHIMACGOZFL-ZDUSSCGKSA-N

Data: 9 IC50

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 9 hits for monomerid = 251588   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
p110α/p85α (Homo sapiens (Human))	BDBM251588 (US9453031, 11) Show SMILES CNc1nc2ccccc2n1-c1nc2N3CCOC[C@H]3COc2c(n1)C(C)(C)S(C)(=O)=O |r| Show InChI InChI=1S/C21H26N6O4S/c1-21(2,32(4,28)29)17-16-18(26-9-10-30-11-13(26)12-31-16)25-20(24-17)27-15-8-6-5-7-14(15)23-19(27)22-3/h5-8,13H,9-12H2,1-4H3,(H,22,23)/t13-/m0/s1	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.90E+3	n/a	n/a	n/a	n/a	7.5	25
Fundación Centro Nacional de Investigaciones Oncológicas Carlos III US Patent					Assay Description The kinase activity was measured by using the commercial ADP Hunter Plus assay available from DiscoveRx (#33-016), which is a homogeneous assay to me...				US Patent US9453031 (2016) BindingDB Entry DOI: 10.7270/Q27H1HH8
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase mTOR (Homo sapiens (Human))	BDBM251588 (US9453031, 11) Show SMILES CNc1nc2ccccc2n1-c1nc2N3CCOC[C@H]3COc2c(n1)C(C)(C)S(C)(=O)=O |r| Show InChI InChI=1S/C21H26N6O4S/c1-21(2,32(4,28)29)17-16-18(26-9-10-30-11-13(26)12-31-16)25-20(24-17)27-15-8-6-5-7-14(15)23-19(27)22-3/h5-8,13H,9-12H2,1-4H3,(H,22,23)/t13-/m0/s1	PDB GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	604	n/a	n/a	n/a	n/a	7.5	25
Fundación Centro Nacional de Investigaciones Oncológicas Carlos III US Patent					Assay Description The enzymatic mTOR activity was measured using a LanthaScreen kinase activity assay (Invitrogen). The enzyme was purchased from Invitrogen (PV4754), ...				US Patent US9453031 (2016) BindingDB Entry DOI: 10.7270/Q27H1HH8
					More data for this Ligand-Target Pair
DNA-dependent protein kinase catalytic subunit (Homo sapiens (Human))	BDBM251588 (US9453031, 11) Show SMILES CNc1nc2ccccc2n1-c1nc2N3CCOC[C@H]3COc2c(n1)C(C)(C)S(C)(=O)=O |r| Show InChI InChI=1S/C21H26N6O4S/c1-21(2,32(4,28)29)17-16-18(26-9-10-30-11-13(26)12-31-16)25-20(24-17)27-15-8-6-5-7-14(15)23-19(27)22-3/h5-8,13H,9-12H2,1-4H3,(H,22,23)/t13-/m0/s1	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.51E+3	n/a	n/a	n/a	n/a	7.5	37
Fundación Centro Nacional de Investigaciones Oncológicas Carlos III US Patent					Assay Description The kinase activity was measured by using the commercial ADP Hunter Plus assay available from DiscoveRx (#90-0083), which is a homogeneous assay to m...				US Patent US9453031 (2016) BindingDB Entry DOI: 10.7270/Q27H1HH8
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM251588 (US9453031, 11) Show SMILES CNc1nc2ccccc2n1-c1nc2N3CCOC[C@H]3COc2c(n1)C(C)(C)S(C)(=O)=O |r| Show InChI InChI=1S/C21H26N6O4S/c1-21(2,32(4,28)29)17-16-18(26-9-10-30-11-13(26)12-31-16)25-20(24-17)27-15-8-6-5-7-14(15)23-19(27)22-3/h5-8,13H,9-12H2,1-4H3,(H,22,23)/t13-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	4.00E+6	n/a	n/a	n/a	n/a	n/a	n/a
Fundación Centro Nacional de Investigaciones Oncológicas Carlos III US Patent					Assay Description Predictor hERG Assay test kits were obtained from Invitrogen (Carlsbad, Calif.). The binding assay was carried out according to the kit instructions....				US Patent US9453031 (2016) BindingDB Entry DOI: 10.7270/Q27H1HH8
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM251588 (US9453031, 11) Show SMILES CNc1nc2ccccc2n1-c1nc2N3CCOC[C@H]3COc2c(n1)C(C)(C)S(C)(=O)=O |r| Show InChI InChI=1S/C21H26N6O4S/c1-21(2,32(4,28)29)17-16-18(26-9-10-30-11-13(26)12-31-16)25-20(24-17)27-15-8-6-5-7-14(15)23-19(27)22-3/h5-8,13H,9-12H2,1-4H3,(H,22,23)/t13-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	3.90E+4	n/a	n/a	n/a	n/a	n/a	37
Fundación Centro Nacional de Investigaciones Oncológicas Carlos III US Patent					Assay Description Five CYP isoforms (0.5 pmol) were tested, namely 1A2, 2C9, 2C19, 2D6 and 3A4 (each isoform was assayed in a separate assay plate). Each assay plate c...				US Patent US9453031 (2016) BindingDB Entry DOI: 10.7270/Q27H1HH8
					More data for this Ligand-Target Pair
Cytochrome P450 2C19 (Homo sapiens (Human))	BDBM251588 (US9453031, 11) Show SMILES CNc1nc2ccccc2n1-c1nc2N3CCOC[C@H]3COc2c(n1)C(C)(C)S(C)(=O)=O |r| Show InChI InChI=1S/C21H26N6O4S/c1-21(2,32(4,28)29)17-16-18(26-9-10-30-11-13(26)12-31-16)25-20(24-17)27-15-8-6-5-7-14(15)23-19(27)22-3/h5-8,13H,9-12H2,1-4H3,(H,22,23)/t13-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	>5.00E+4	n/a	n/a	n/a	n/a	n/a	37
Fundación Centro Nacional de Investigaciones Oncológicas Carlos III US Patent					Assay Description Five CYP isoforms (0.5 pmol) were tested, namely 1A2, 2C9, 2C19, 2D6 and 3A4 (each isoform was assayed in a separate assay plate). Each assay plate c...				US Patent US9453031 (2016) BindingDB Entry DOI: 10.7270/Q27H1HH8
					More data for this Ligand-Target Pair
Cytochrome P450 2C9 (Homo sapiens (Human))	BDBM251588 (US9453031, 11) Show SMILES CNc1nc2ccccc2n1-c1nc2N3CCOC[C@H]3COc2c(n1)C(C)(C)S(C)(=O)=O |r| Show InChI InChI=1S/C21H26N6O4S/c1-21(2,32(4,28)29)17-16-18(26-9-10-30-11-13(26)12-31-16)25-20(24-17)27-15-8-6-5-7-14(15)23-19(27)22-3/h5-8,13H,9-12H2,1-4H3,(H,22,23)/t13-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	3.40E+4	n/a	n/a	n/a	n/a	n/a	37
Fundación Centro Nacional de Investigaciones Oncológicas Carlos III US Patent					Assay Description Five CYP isoforms (0.5 pmol) were tested, namely 1A2, 2C9, 2C19, 2D6 and 3A4 (each isoform was assayed in a separate assay plate). Each assay plate c...				US Patent US9453031 (2016) BindingDB Entry DOI: 10.7270/Q27H1HH8
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM251588 (US9453031, 11) Show SMILES CNc1nc2ccccc2n1-c1nc2N3CCOC[C@H]3COc2c(n1)C(C)(C)S(C)(=O)=O |r| Show InChI InChI=1S/C21H26N6O4S/c1-21(2,32(4,28)29)17-16-18(26-9-10-30-11-13(26)12-31-16)25-20(24-17)27-15-8-6-5-7-14(15)23-19(27)22-3/h5-8,13H,9-12H2,1-4H3,(H,22,23)/t13-/m0/s1	PDB UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	>5.00E+4	n/a	n/a	n/a	n/a	n/a	37
Fundación Centro Nacional de Investigaciones Oncológicas Carlos III US Patent					Assay Description Five CYP isoforms (0.5 pmol) were tested, namely 1A2, 2C9, 2C19, 2D6 and 3A4 (each isoform was assayed in a separate assay plate). Each assay plate c...				US Patent US9453031 (2016) BindingDB Entry DOI: 10.7270/Q27H1HH8
					More data for this Ligand-Target Pair
Cytochrome P450 1A (Homo sapiens (Human))	BDBM251588 (US9453031, 11) Show SMILES CNc1nc2ccccc2n1-c1nc2N3CCOC[C@H]3COc2c(n1)C(C)(C)S(C)(=O)=O |r| Show InChI InChI=1S/C21H26N6O4S/c1-21(2,32(4,28)29)17-16-18(26-9-10-30-11-13(26)12-31-16)25-20(24-17)27-15-8-6-5-7-14(15)23-19(27)22-3/h5-8,13H,9-12H2,1-4H3,(H,22,23)/t13-/m0/s1	PDB MMDB Reactome pathway KEGG B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	>5.00E+4	n/a	n/a	n/a	n/a	n/a	37
Fundación Centro Nacional de Investigaciones Oncológicas Carlos III US Patent					Assay Description Five CYP isoforms (0.5 pmol) were tested, namely 1A2, 2C9, 2C19, 2D6 and 3A4 (each isoform was assayed in a separate assay plate). Each assay plate c...				US Patent US9453031 (2016) BindingDB Entry DOI: 10.7270/Q27H1HH8
					More data for this Ligand-Target Pair