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SMILES: Nc1nn2cc(F)cnc2c1C(=O)Nc1cncc(F)c1N1CCC(CC1)C(=O)N1CCN(CC1)C1COC1

InChI Key: InChIKey=QAYHKBLKSXWOEO-UHFFFAOYSA-N

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 9 hits for monomerid = 412060   

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
Serine/threonine-protein kinase ATR (Homo sapiens (Human))	BDBM412060 (2-amino-6-fluoro-N-[5-fluoro-4-[4-[4-(oxetan-3-yl)...) Show SMILES Nc1nn2cc(F)cnc2c1C(=O)Nc1cncc(F)c1N1CCC(CC1)C(=O)N1CCN(CC1)C1COC1 Show InChI InChI=1S/C25H29F2N9O3/c26-16-9-30-23-20(22(28)32-36(23)12-16)24(37)31-19-11-29-10-18(27)21(19)34-3-1-15(2-4-34)25(38)35-7-5-33(6-8-35)17-13-39-14-17/h9-12,15,17H,1-8,13-14H2,(H2,28,32)(H,31,37)	PDB Reactome pathway UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase MCE UniChem		<10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details BindingDB Entry DOI: 10.7270/Q2639SW3
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase ATR (Homo sapiens (Human))	BDBM412060 (2-amino-6-fluoro-N-[5-fluoro-4-[4-[4-(oxetan-3-yl)...) Show SMILES Nc1nn2cc(F)cnc2c1C(=O)Nc1cncc(F)c1N1CCC(CC1)C(=O)N1CCN(CC1)C1COC1 Show InChI InChI=1S/C25H29F2N9O3/c26-16-9-30-23-20(22(28)32-36(23)12-16)24(37)31-19-11-29-10-18(27)21(19)34-3-1-15(2-4-34)25(38)35-7-5-33(6-8-35)17-13-39-14-17/h9-12,15,17H,1-8,13-14H2,(H2,28,32)(H,31,37)	PDB Reactome pathway UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase MCE UniChem	US Patent	<10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vertex Pharmaceuticals Incorporated US Patent					Assay Description Compounds were screened for their ability to inhibit ATR kinase using a radioactive-phosphate incorporation assay. Assays were carried out in a mixtu...				US Patent US10392391 (2019) BindingDB Entry DOI: 10.7270/Q2CF9SGQ
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase ATR (Homo sapiens (Human))	BDBM412060 (2-amino-6-fluoro-N-[5-fluoro-4-[4-[4-(oxetan-3-yl)...) Show SMILES Nc1nn2cc(F)cnc2c1C(=O)Nc1cncc(F)c1N1CCC(CC1)C(=O)N1CCN(CC1)C1COC1 Show InChI InChI=1S/C25H29F2N9O3/c26-16-9-30-23-20(22(28)32-36(23)12-16)24(37)31-19-11-29-10-18(27)21(19)34-3-1-15(2-4-34)25(38)35-7-5-33(6-8-35)17-13-39-14-17/h9-12,15,17H,1-8,13-14H2,(H2,28,32)(H,31,37)	PDB Reactome pathway UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase MCE UniChem	US Patent	<10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
VERTEX PHARMACEUTICALS INCORPORATED US Patent					Assay Description Assays were carried out at 25° C. in the presence of 5 nM full-length ATR. An assay stock buffer solution was prepared containing all of the reagents...				US Patent US10787452 (2020) BindingDB Entry DOI: 10.7270/Q2M90CRQ
					More data for this Ligand-Target Pair
ATR-interacting protein/DNA topoisomerase 2-binding protein 1/Dual specificity protein kinase CLK2/Serine/threonine-protein kinase ATR (Homo sapiens (Human))	BDBM412060 (2-amino-6-fluoro-N-[5-fluoro-4-[4-[4-(oxetan-3-yl)...) Show SMILES Nc1nn2cc(F)cnc2c1C(=O)Nc1cncc(F)c1N1CCC(CC1)C(=O)N1CCN(CC1)C1COC1 Show InChI InChI=1S/C25H29F2N9O3/c26-16-9-30-23-20(22(28)32-36(23)12-16)24(37)31-19-11-29-10-18(27)21(19)34-3-1-15(2-4-34)25(38)35-7-5-33(6-8-35)17-13-39-14-17/h9-12,15,17H,1-8,13-14H2,(H2,28,32)(H,31,37)	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	Purchase MCE UniChem		<20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details BindingDB Entry DOI: 10.7270/Q2639SW3
					More data for this Ligand-Target Pair
ATR-interacting protein/DNA topoisomerase 2-binding protein 1/Dual specificity protein kinase CLK2/Serine/threonine-protein kinase ATR (Homo sapiens (Human))	BDBM412060 (2-amino-6-fluoro-N-[5-fluoro-4-[4-[4-(oxetan-3-yl)...) Show SMILES Nc1nn2cc(F)cnc2c1C(=O)Nc1cncc(F)c1N1CCC(CC1)C(=O)N1CCN(CC1)C1COC1 Show InChI InChI=1S/C25H29F2N9O3/c26-16-9-30-23-20(22(28)32-36(23)12-16)24(37)31-19-11-29-10-18(27)21(19)34-3-1-15(2-4-34)25(38)35-7-5-33(6-8-35)17-13-39-14-17/h9-12,15,17H,1-8,13-14H2,(H2,28,32)(H,31,37)	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	Purchase MCE UniChem		<200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details BindingDB Entry DOI: 10.7270/Q2MP56GR
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase ATR (Homo sapiens (Human))	BDBM412060 (2-amino-6-fluoro-N-[5-fluoro-4-[4-[4-(oxetan-3-yl)...) Show SMILES Nc1nn2cc(F)cnc2c1C(=O)Nc1cncc(F)c1N1CCC(CC1)C(=O)N1CCN(CC1)C1COC1 Show InChI InChI=1S/C25H29F2N9O3/c26-16-9-30-23-20(22(28)32-36(23)12-16)24(37)31-19-11-29-10-18(27)21(19)34-3-1-15(2-4-34)25(38)35-7-5-33(6-8-35)17-13-39-14-17/h9-12,15,17H,1-8,13-14H2,(H2,28,32)(H,31,37)	PDB Reactome pathway UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase MCE UniChem		505	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details BindingDB Entry DOI: 10.7270/Q2639SW3
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase ATR (Homo sapiens (Human))	BDBM412060 (2-amino-6-fluoro-N-[5-fluoro-4-[4-[4-(oxetan-3-yl)...) Show SMILES Nc1nn2cc(F)cnc2c1C(=O)Nc1cncc(F)c1N1CCC(CC1)C(=O)N1CCN(CC1)C1COC1 Show InChI InChI=1S/C25H29F2N9O3/c26-16-9-30-23-20(22(28)32-36(23)12-16)24(37)31-19-11-29-10-18(27)21(19)34-3-1-15(2-4-34)25(38)35-7-5-33(6-8-35)17-13-39-14-17/h9-12,15,17H,1-8,13-14H2,(H2,28,32)(H,31,37)	PDB Reactome pathway UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase MCE UniChem	US Patent	505	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vertex Pharmaceuticals Incorporated US Patent					Assay Description Compounds were screened for their ability to inhibit ATR kinase using a radioactive-phosphate incorporation assay. Assays were carried out in a mixtu...				US Patent US10392391 (2019) BindingDB Entry DOI: 10.7270/Q2CF9SGQ
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase ATR (Homo sapiens (Human))	BDBM412060 (2-amino-6-fluoro-N-[5-fluoro-4-[4-[4-(oxetan-3-yl)...) Show SMILES Nc1nn2cc(F)cnc2c1C(=O)Nc1cncc(F)c1N1CCC(CC1)C(=O)N1CCN(CC1)C1COC1 Show InChI InChI=1S/C25H29F2N9O3/c26-16-9-30-23-20(22(28)32-36(23)12-16)24(37)31-19-11-29-10-18(27)21(19)34-3-1-15(2-4-34)25(38)35-7-5-33(6-8-35)17-13-39-14-17/h9-12,15,17H,1-8,13-14H2,(H2,28,32)(H,31,37)	PDB Reactome pathway UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase MCE UniChem	US Patent	505	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
VERTEX PHARMACEUTICALS INCORPORATED US Patent					Assay Description Assays were carried out at 25° C. in the presence of 5 nM full-length ATR. An assay stock buffer solution was prepared containing all of the reagents...				US Patent US10787452 (2020) BindingDB Entry DOI: 10.7270/Q2M90CRQ
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase ATR (Homo sapiens (Human))	BDBM412060 (2-amino-6-fluoro-N-[5-fluoro-4-[4-[4-(oxetan-3-yl)...) Show SMILES Nc1nn2cc(F)cnc2c1C(=O)Nc1cncc(F)c1N1CCC(CC1)C(=O)N1CCN(CC1)C1COC1 Show InChI InChI=1S/C25H29F2N9O3/c26-16-9-30-23-20(22(28)32-36(23)12-16)24(37)31-19-11-29-10-18(27)21(19)34-3-1-15(2-4-34)25(38)35-7-5-33(6-8-35)17-13-39-14-17/h9-12,15,17H,1-8,13-14H2,(H2,28,32)(H,31,37)	PDB Reactome pathway UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase MCE UniChem		550	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details BindingDB Entry DOI: 10.7270/Q2MP56GR
					More data for this Ligand-Target Pair