Compile Data Set for Download or QSAR

Found 5 hits Enz. Inhib. hit(s) with Target = 'Serine/threonine-protein kinase ATR' and Ligand = 'BDBM411891'   

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
Serine/threonine-protein kinase ATR (Homo sapiens (Human))	BDBM411891 (US10392391, Compound I-O-36 | US10787452, Compound...) Show SMILES Nc1nn2cc(CC#N)cnc2c1C(=O)Nc1cnccc1OC1CCC1 Show InChI InChI=1S/C18H17N7O2/c19-6-4-11-8-22-17-15(16(20)24-25(17)10-11)18(26)23-13-9-21-7-5-14(13)27-12-2-1-3-12/h5,7-10,12H,1-4H2,(H2,20,24)(H,23,26)	PDB Reactome pathway UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	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))	BDBM411891 (US10392391, Compound I-O-36 | US10787452, Compound...) Show SMILES Nc1nn2cc(CC#N)cnc2c1C(=O)Nc1cnccc1OC1CCC1 Show InChI InChI=1S/C18H17N7O2/c19-6-4-11-8-22-17-15(16(20)24-25(17)10-11)18(26)23-13-9-21-7-5-14(13)27-12-2-1-3-12/h5,7-10,12H,1-4H2,(H2,20,24)(H,23,26)	PDB Reactome pathway UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	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
Serine/threonine-protein kinase ATR (Homo sapiens (Human))	BDBM411891 (US10392391, Compound I-O-36 | US10787452, Compound...) Show SMILES Nc1nn2cc(CC#N)cnc2c1C(=O)Nc1cnccc1OC1CCC1 Show InChI InChI=1S/C18H17N7O2/c19-6-4-11-8-22-17-15(16(20)24-25(17)10-11)18(26)23-13-9-21-7-5-14(13)27-12-2-1-3-12/h5,7-10,12H,1-4H2,(H2,20,24)(H,23,26)	PDB Reactome pathway UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	UniChem	US Patent	<10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					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...				Citation and Details BindingDB Entry DOI: 10.7270/Q2639SW3
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase ATR (Homo sapiens (Human))	BDBM411891 (US10392391, Compound I-O-36 | US10787452, Compound...) Show SMILES Nc1nn2cc(CC#N)cnc2c1C(=O)Nc1cnccc1OC1CCC1 Show InChI InChI=1S/C18H17N7O2/c19-6-4-11-8-22-17-15(16(20)24-25(17)10-11)18(26)23-13-9-21-7-5-14(13)27-12-2-1-3-12/h5,7-10,12H,1-4H2,(H2,20,24)(H,23,26)	PDB Reactome pathway UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	UniChem	US Patent	<100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Table 5: Compounds were screened for their ability to inhibit ATR kinase using a radioactive-phosphate incorporation assay. Assays were carried out i...				Citation and Details BindingDB Entry DOI: 10.7270/Q2MP56GR
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase ATR (Homo sapiens (Human))	BDBM411891 (US10392391, Compound I-O-36 | US10787452, Compound...) Show SMILES Nc1nn2cc(CC#N)cnc2c1C(=O)Nc1cnccc1OC1CCC1 Show InChI InChI=1S/C18H17N7O2/c19-6-4-11-8-22-17-15(16(20)24-25(17)10-11)18(26)23-13-9-21-7-5-14(13)27-12-2-1-3-12/h5,7-10,12H,1-4H2,(H2,20,24)(H,23,26)	PDB Reactome pathway UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	UniChem		600	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/Q2CN782F
					More data for this Ligand-Target Pair