Compile Data Set for Download or QSAR

Found 16 hits Enz. Inhib. hit(s) with all data for entry = 50002979   

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
ATR-interacting protein/Serine/threonine-protein kinase ATR (Homo sapiens (Human))	BDBM50465367 (CHEMBL4293269) Show SMILES [H][C@@]12COC[C@@H](C)N1c1nc(nc(c1OC2)C(C)(C)S(C)(=O)=O)-c1c(NCC)cnc2[nH]ccc12 |r| Show InChI InChI=1S/C23H30N6O4S/c1-6-24-16-9-26-20-15(7-8-25-20)17(16)21-27-19(23(3,4)34(5,30)31)18-22(28-21)29-13(2)10-32-11-14(29)12-33-18/h7-9,13-14,24H,6,10-12H2,1-5H3,(H,25,26)/t13-,14+/m1/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
Therachem Research Medilab LLC Curated by ChEMBL					Assay Description Inhibition of recombinant human full length ATR/ATRIP expressed in mammalian expression system using c-Myc-tagged p53 as substrate incubated for 15 m...				ACS Med Chem Lett 9: 292-293 (2018) Article DOI: 10.1021/acsmedchemlett.8b00107 BindingDB Entry DOI: 10.7270/Q21J9DFN
					More data for this Ligand-Target Pair
ATR-interacting protein/Serine/threonine-protein kinase ATR (Homo sapiens (Human))	BDBM50465369 (CHEMBL4280068) Show SMILES [H][C@@]12COC[C@@H](C)N1c1nc(nc(c1OC2)C(C)(C)S(C)(=O)=O)-n1c(NC)nc2ccccc12 |r| Show InChI InChI=1S/C22H28N6O4S/c1-13-10-31-11-14-12-32-17-18(22(2,3)33(5,29)30)25-21(26-19(17)27(13)14)28-16-9-7-6-8-15(16)24-20(28)23-4/h6-9,13-14H,10-12H2,1-5H3,(H,23,24)/t13-,14+/m1/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
Therachem Research Medilab LLC Curated by ChEMBL					Assay Description Inhibition of recombinant human full length ATR/ATRIP expressed in mammalian expression system using c-Myc-tagged p53 as substrate incubated for 15 m...				ACS Med Chem Lett 9: 292-293 (2018) Article DOI: 10.1021/acsmedchemlett.8b00107 BindingDB Entry DOI: 10.7270/Q21J9DFN
					More data for this Ligand-Target Pair
ATR-interacting protein/Serine/threonine-protein kinase ATR (Homo sapiens (Human))	BDBM50465364 (CHEMBL4284592) Show SMILES [H][C@@]12COC[C@@H](C)N1c1nc(nc(c1OC2)C(C)(C)S(C)(=O)=O)-c1c(NC)cnc2[nH]ccc12 |r| Show InChI InChI=1S/C22H28N6O4S/c1-12-9-31-10-13-11-32-17-18(22(2,3)33(5,29)30)26-20(27-21(17)28(12)13)16-14-6-7-24-19(14)25-8-15(16)23-4/h6-8,12-13,23H,9-11H2,1-5H3,(H,24,25)/t12-,13+/m1/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
Therachem Research Medilab LLC Curated by ChEMBL					Assay Description Inhibition of recombinant human full length ATR/ATRIP expressed in mammalian expression system using c-Myc-tagged p53 as substrate incubated for 15 m...				ACS Med Chem Lett 9: 292-293 (2018) Article DOI: 10.1021/acsmedchemlett.8b00107 BindingDB Entry DOI: 10.7270/Q21J9DFN
					More data for this Ligand-Target Pair
ATR-interacting protein/Serine/threonine-protein kinase ATR (Homo sapiens (Human))	BDBM50465365 (CHEMBL4295245) Show SMILES [H][C@@]12COC[C@@H](C)N1c1nc(nc(c1OC2)C(C)(C)O)-c1c(NC)cnc2[nH]ccc12 |r| Show InChI InChI=1S/C21H26N6O3/c1-11-8-29-9-12-10-30-16-17(21(2,3)28)25-19(26-20(16)27(11)12)15-13-5-6-23-18(13)24-7-14(15)22-4/h5-7,11-12,22,28H,8-10H2,1-4H3,(H,23,24)/t11-,12+/m1/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
Therachem Research Medilab LLC Curated by ChEMBL					Assay Description Inhibition of recombinant human full length ATR/ATRIP expressed in mammalian expression system using c-Myc-tagged p53 as substrate incubated for 15 m...				ACS Med Chem Lett 9: 292-293 (2018) Article DOI: 10.1021/acsmedchemlett.8b00107 BindingDB Entry DOI: 10.7270/Q21J9DFN
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase ATR (Homo sapiens (Human))	BDBM50465365 (CHEMBL4295245) Show SMILES [H][C@@]12COC[C@@H](C)N1c1nc(nc(c1OC2)C(C)(C)O)-c1c(NC)cnc2[nH]ccc12 |r| Show InChI InChI=1S/C21H26N6O3/c1-11-8-29-9-12-10-30-16-17(21(2,3)28)25-19(26-20(16)27(11)12)15-13-5-6-23-18(13)24-7-14(15)22-4/h5-7,11-12,22,28H,8-10H2,1-4H3,(H,23,24)/t11-,12+/m1/s1	PDB Reactome pathway UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
Therachem Research Medilab LLC Curated by ChEMBL					Assay Description Inhibition of ATR in human U2OS cells harboring ER-LBD fused TopBPI activation domain (978 to 1286 residues) assessed as reduction in 4-OHT-mediated ...				ACS Med Chem Lett 9: 292-293 (2018) Article DOI: 10.1021/acsmedchemlett.8b00107 BindingDB Entry DOI: 10.7270/Q21J9DFN
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase ATR (Homo sapiens (Human))	BDBM50465369 (CHEMBL4280068) Show SMILES [H][C@@]12COC[C@@H](C)N1c1nc(nc(c1OC2)C(C)(C)S(C)(=O)=O)-n1c(NC)nc2ccccc12 |r| Show InChI InChI=1S/C22H28N6O4S/c1-13-10-31-11-14-12-32-17-18(22(2,3)33(5,29)30)25-21(26-19(17)27(13)14)28-16-9-7-6-8-15(16)24-20(28)23-4/h6-9,13-14H,10-12H2,1-5H3,(H,23,24)/t13-,14+/m1/s1	PDB Reactome pathway UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	<10	n/a	n/a	n/a	n/a	n/a	n/a
Therachem Research Medilab LLC Curated by ChEMBL					Assay Description Inhibition of ATR in human U2OS cells harboring ER-LBD fused TopBPI activation domain (978 to 1286 residues) assessed as reduction in 4-OHT-mediated ...				ACS Med Chem Lett 9: 292-293 (2018) Article DOI: 10.1021/acsmedchemlett.8b00107 BindingDB Entry DOI: 10.7270/Q21J9DFN
					More data for this Ligand-Target Pair
ATR-interacting protein/Serine/threonine-protein kinase ATR (Homo sapiens (Human))	BDBM50465368 (CHEMBL4282665) Show SMILES [H][C@@]12COC[C@@H](C)N1c1nc(nc(c1OC2)C(C)(C)S(C)(=O)=O)N(C)c1ccn[nH]1 |r| Show InChI InChI=1S/C18H26N6O4S/c1-11-8-27-9-12-10-28-14-15(18(2,3)29(5,25)26)20-17(21-16(14)24(11)12)23(4)13-6-7-19-22-13/h6-7,11-12H,8-10H2,1-5H3,(H,19,22)/t11-,12+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
Therachem Research Medilab LLC Curated by ChEMBL					Assay Description Inhibition of recombinant human full length ATR/ATRIP expressed in mammalian expression system using c-Myc-tagged p53 as substrate incubated for 15 m...				ACS Med Chem Lett 9: 292-293 (2018) Article DOI: 10.1021/acsmedchemlett.8b00107 BindingDB Entry DOI: 10.7270/Q21J9DFN
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase ATR (Homo sapiens (Human))	BDBM50465367 (CHEMBL4293269) Show SMILES [H][C@@]12COC[C@@H](C)N1c1nc(nc(c1OC2)C(C)(C)S(C)(=O)=O)-c1c(NCC)cnc2[nH]ccc12 |r| Show InChI InChI=1S/C23H30N6O4S/c1-6-24-16-9-26-20-15(7-8-25-20)17(16)21-27-19(23(3,4)34(5,30)31)18-22(28-21)29-13(2)10-32-11-14(29)12-33-18/h7-9,13-14,24H,6,10-12H2,1-5H3,(H,25,26)/t13-,14+/m1/s1	PDB Reactome pathway UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
Therachem Research Medilab LLC Curated by ChEMBL					Assay Description Inhibition of ATR in human HT29 cells assessed as reduction in Chk1 phosphorylation at Ser345 residues after 4 hrs by Alexa Fluor 488 staining based ...				ACS Med Chem Lett 9: 292-293 (2018) Article DOI: 10.1021/acsmedchemlett.8b00107 BindingDB Entry DOI: 10.7270/Q21J9DFN
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase ATR (Homo sapiens (Human))	BDBM50465365 (CHEMBL4295245) Show SMILES [H][C@@]12COC[C@@H](C)N1c1nc(nc(c1OC2)C(C)(C)O)-c1c(NC)cnc2[nH]ccc12 |r| Show InChI InChI=1S/C21H26N6O3/c1-11-8-29-9-12-10-30-16-17(21(2,3)28)25-19(26-20(16)27(11)12)15-13-5-6-23-18(13)24-7-14(15)22-4/h5-7,11-12,22,28H,8-10H2,1-4H3,(H,23,24)/t11-,12+/m1/s1	PDB Reactome pathway UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
Therachem Research Medilab LLC Curated by ChEMBL					Assay Description Inhibition of ATR in human HT29 cells assessed as reduction in Chk1 phosphorylation at Ser345 residues after 4 hrs by Alexa Fluor 488 staining based ...				ACS Med Chem Lett 9: 292-293 (2018) Article DOI: 10.1021/acsmedchemlett.8b00107 BindingDB Entry DOI: 10.7270/Q21J9DFN
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase ATR (Homo sapiens (Human))	BDBM50465368 (CHEMBL4282665) Show SMILES [H][C@@]12COC[C@@H](C)N1c1nc(nc(c1OC2)C(C)(C)S(C)(=O)=O)N(C)c1ccn[nH]1 |r| Show InChI InChI=1S/C18H26N6O4S/c1-11-8-27-9-12-10-28-14-15(18(2,3)29(5,25)26)20-17(21-16(14)24(11)12)23(4)13-6-7-19-22-13/h6-7,11-12H,8-10H2,1-5H3,(H,19,22)/t11-,12+/m1/s1	PDB Reactome pathway UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
Therachem Research Medilab LLC Curated by ChEMBL					Assay Description Inhibition of ATR in human HT29 cells assessed as reduction in Chk1 phosphorylation at Ser345 residues after 4 hrs by Alexa Fluor 488 staining based ...				ACS Med Chem Lett 9: 292-293 (2018) Article DOI: 10.1021/acsmedchemlett.8b00107 BindingDB Entry DOI: 10.7270/Q21J9DFN
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase ATR (Homo sapiens (Human))	BDBM50465366 (CHEMBL4287971) Show SMILES [H][C@@]12COC[C@@H](C)N1c1nc(nc(c1OC2)C(C)(C)S(C)(=O)=O)-n1ccnc1NC |r| Show InChI InChI=1S/C18H26N6O4S/c1-11-8-27-9-12-10-28-13-14(18(2,3)29(5,25)26)21-17(22-15(13)24(11)12)23-7-6-20-16(23)19-4/h6-7,11-12H,8-10H2,1-5H3,(H,19,20)/t11-,12+/m1/s1	PDB Reactome pathway UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
Therachem Research Medilab LLC Curated by ChEMBL					Assay Description Inhibition of ATR in human HT29 cells assessed as reduction in Chk1 phosphorylation at Ser345 residues after 4 hrs by Alexa Fluor 488 staining based ...				ACS Med Chem Lett 9: 292-293 (2018) Article DOI: 10.1021/acsmedchemlett.8b00107 BindingDB Entry DOI: 10.7270/Q21J9DFN
					More data for this Ligand-Target Pair
ATR-interacting protein/Serine/threonine-protein kinase ATR (Homo sapiens (Human))	BDBM50465366 (CHEMBL4287971) Show SMILES [H][C@@]12COC[C@@H](C)N1c1nc(nc(c1OC2)C(C)(C)S(C)(=O)=O)-n1ccnc1NC |r| Show InChI InChI=1S/C18H26N6O4S/c1-11-8-27-9-12-10-28-13-14(18(2,3)29(5,25)26)21-17(22-15(13)24(11)12)23-7-6-20-16(23)19-4/h6-7,11-12H,8-10H2,1-5H3,(H,19,20)/t11-,12+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
Therachem Research Medilab LLC Curated by ChEMBL					Assay Description Inhibition of recombinant human full length ATR/ATRIP expressed in mammalian expression system using c-Myc-tagged p53 as substrate incubated for 15 m...				ACS Med Chem Lett 9: 292-293 (2018) Article DOI: 10.1021/acsmedchemlett.8b00107 BindingDB Entry DOI: 10.7270/Q21J9DFN
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase ATR (Homo sapiens (Human))	BDBM50465364 (CHEMBL4284592) Show SMILES [H][C@@]12COC[C@@H](C)N1c1nc(nc(c1OC2)C(C)(C)S(C)(=O)=O)-c1c(NC)cnc2[nH]ccc12 |r| Show InChI InChI=1S/C22H28N6O4S/c1-12-9-31-10-13-11-32-17-18(22(2,3)33(5,29)30)26-20(27-21(17)28(12)13)16-14-6-7-24-19(14)25-8-15(16)23-4/h6-8,12-13,23H,9-11H2,1-5H3,(H,24,25)/t12-,13+/m1/s1	PDB Reactome pathway UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	<10	n/a	n/a	n/a	n/a	n/a	n/a
Therachem Research Medilab LLC Curated by ChEMBL					Assay Description Inhibition of ATR in human HT29 cells assessed as reduction in Chk1 phosphorylation at Ser345 residues after 4 hrs by Alexa Fluor 488 staining based ...				ACS Med Chem Lett 9: 292-293 (2018) Article DOI: 10.1021/acsmedchemlett.8b00107 BindingDB Entry DOI: 10.7270/Q21J9DFN
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase ATR (Homo sapiens (Human))	BDBM50465364 (CHEMBL4284592) Show SMILES [H][C@@]12COC[C@@H](C)N1c1nc(nc(c1OC2)C(C)(C)S(C)(=O)=O)-c1c(NC)cnc2[nH]ccc12 |r| Show InChI InChI=1S/C22H28N6O4S/c1-12-9-31-10-13-11-32-17-18(22(2,3)33(5,29)30)26-20(27-21(17)28(12)13)16-14-6-7-24-19(14)25-8-15(16)23-4/h6-8,12-13,23H,9-11H2,1-5H3,(H,24,25)/t12-,13+/m1/s1	PDB Reactome pathway UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
Therachem Research Medilab LLC Curated by ChEMBL					Assay Description Inhibition of ATR in human U2OS cells harboring ER-LBD fused TopBPI activation domain (978 to 1286 residues) assessed as reduction in 4-OHT-mediated ...				ACS Med Chem Lett 9: 292-293 (2018) Article DOI: 10.1021/acsmedchemlett.8b00107 BindingDB Entry DOI: 10.7270/Q21J9DFN
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase ATR (Homo sapiens (Human))	BDBM50465369 (CHEMBL4280068) Show SMILES [H][C@@]12COC[C@@H](C)N1c1nc(nc(c1OC2)C(C)(C)S(C)(=O)=O)-n1c(NC)nc2ccccc12 |r| Show InChI InChI=1S/C22H28N6O4S/c1-13-10-31-11-14-12-32-17-18(22(2,3)33(5,29)30)25-21(26-19(17)27(13)14)28-16-9-7-6-8-15(16)24-20(28)23-4/h6-9,13-14H,10-12H2,1-5H3,(H,23,24)/t13-,14+/m1/s1	PDB Reactome pathway UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	<10	n/a	n/a	n/a	n/a	n/a	n/a
Therachem Research Medilab LLC Curated by ChEMBL					Assay Description Inhibition of ATR in human HT29 cells assessed as reduction in Chk1 phosphorylation at Ser345 residues after 4 hrs by Alexa Fluor 488 staining based ...				ACS Med Chem Lett 9: 292-293 (2018) Article DOI: 10.1021/acsmedchemlett.8b00107 BindingDB Entry DOI: 10.7270/Q21J9DFN
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase ATR (Homo sapiens (Human))	BDBM50465366 (CHEMBL4287971) Show SMILES [H][C@@]12COC[C@@H](C)N1c1nc(nc(c1OC2)C(C)(C)S(C)(=O)=O)-n1ccnc1NC |r| Show InChI InChI=1S/C18H26N6O4S/c1-11-8-27-9-12-10-28-13-14(18(2,3)29(5,25)26)21-17(22-15(13)24(11)12)23-7-6-20-16(23)19-4/h6-7,11-12H,8-10H2,1-5H3,(H,19,20)/t11-,12+/m1/s1	PDB Reactome pathway UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	100	n/a	n/a	n/a	n/a	n/a	n/a
Therachem Research Medilab LLC Curated by ChEMBL					Assay Description Inhibition of ATR in human U2OS cells harboring ER-LBD fused TopBPI activation domain (978 to 1286 residues) assessed as reduction in 4-OHT-mediated ...				ACS Med Chem Lett 9: 292-293 (2018) Article DOI: 10.1021/acsmedchemlett.8b00107 BindingDB Entry DOI: 10.7270/Q21J9DFN
					More data for this Ligand-Target Pair