Compile Data Set for Download or QSAR

Found 2333 hits with Last Name = 'rani' and Initial = 'a'   

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))	BDBM50513177 (CHEMBL4444602) Show SMILES CC(C)S(=O)(=O)c1ccc(cc1)-c1cnc(N)c(n1)-c1cc(no1)-c1ccc(CNC2CCOCC2)cc1 Show InChI InChI=1S/C28H31N5O4S/c1-18(2)38(34,35)23-9-7-21(8-10-23)25-17-31-28(29)27(32-25)26-15-24(33-37-26)20-5-3-19(4-6-20)16-30-22-11-13-36-14-12-22/h3-10,15,17-18,22,30H,11-14,16H2,1-2H3,(H2,29,31)	PDB Reactome pathway UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.140	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vertex Pharmaceuticals (Europe) Ltd. Curated by ChEMBL					Assay Description Inhibition of recombinant human full-length N-terminal Flag epitope-tagged ATR expressed in HEK293T cells using ASELPASQPQPFSAKKK peptide as substrat...				J Med Chem 62: 5547-5561 (2019) Article DOI: 10.1021/acs.jmedchem.9b00426 BindingDB Entry DOI: 10.7270/Q2BZ69C9
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase ATR (Homo sapiens (Human))	BDBM350085 (3-[3-[4-[dideuterio(methylamino)methyl]phenyl]isox...) Show SMILES CNCc1ccc(cc1)-c1cc(on1)-c1nc(cnc1N)-c1ccc(cc1)S(=O)(=O)C(C)C Show InChI InChI=1S/C24H25N5O3S/c1-15(2)33(30,31)19-10-8-18(9-11-19)21-14-27-24(25)23(28-21)22-12-20(29-32-22)17-6-4-16(5-7-17)13-26-3/h4-12,14-15,26H,13H2,1-3H3,(H2,25,27)	PDB Reactome pathway UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	0.165	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vertex Pharmaceuticals (Europe) Ltd. Curated by ChEMBL					Assay Description Inhibition of recombinant human full-length N-terminal Flag epitope-tagged ATR expressed in HEK293T cells using ASELPASQPQPFSAKKK peptide as substrat...				J Med Chem 62: 5547-5561 (2019) Article DOI: 10.1021/acs.jmedchem.9b00426 BindingDB Entry DOI: 10.7270/Q2BZ69C9
					More data for this Ligand-Target Pair
Adenosine receptor A1 (BOVINE)	BDBM50003019 (8-(Hexahydro-2,5-methano-pentalen-3a-yl)-1,3-dipro...) Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)C12CC3CC1CC(C2)C3 |THB:22:21:18:24.23.25,22:23:18:21.20| Show InChI InChI=1S/C20H28N4O2/c1-3-5-23-16-15(17(25)24(6-4-2)19(23)26)21-18(22-16)20-10-12-7-13(11-20)9-14(20)8-12/h12-14H,3-11H2,1-2H3,(H,21,22)	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank PC cid PC sid UniChem Patents Similars	PubMed	0.190	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ degli Studi di Genova Curated by ChEMBL					Assay Description Binding affinity at bovine Adenosine A1 receptor.				J Med Chem 45: 4875-87 (2002) BindingDB Entry DOI: 10.7270/Q2N87BHS
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase ATR (Homo sapiens (Human))	BDBM420857 (US10479784, Compound IIA-10 | US10961232, Compound...) Show SMILES CCNCc1ccc(cc1)-c1cc(on1)-c1nc(cnc1N)-c1ccc(cc1)S(=O)(=O)C(C)C Show InChI InChI=1S/C25H27N5O3S/c1-4-27-14-17-5-7-18(8-6-17)21-13-23(33-30-21)24-25(26)28-15-22(29-24)19-9-11-20(12-10-19)34(31,32)16(2)3/h5-13,15-16,27H,4,14H2,1-3H3,(H2,26,28)	PDB Reactome pathway UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	UniChem	Article PubMed	0.210	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vertex Pharmaceuticals (Europe) Ltd. Curated by ChEMBL					Assay Description Inhibition of recombinant human full-length N-terminal Flag epitope-tagged ATR expressed in HEK293T cells using ASELPASQPQPFSAKKK peptide as substrat...				J Med Chem 62: 5547-5561 (2019) Article DOI: 10.1021/acs.jmedchem.9b00426 BindingDB Entry DOI: 10.7270/Q2BZ69C9
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase ATR (Homo sapiens (Human))	BDBM420852 (US10479784, Compound IIA-5 | US10961232, Compound ...) Show SMILES CC(C)S(=O)(=O)c1ccc(cc1)-c1cnc(N)c(n1)-c1cc(no1)-c1ccc(CN)cc1 Show InChI InChI=1S/C23H23N5O3S/c1-14(2)32(29,30)18-9-7-17(8-10-18)20-13-26-23(25)22(27-20)21-11-19(28-31-21)16-5-3-15(12-24)4-6-16/h3-11,13-14H,12,24H2,1-2H3,(H2,25,26)	PDB Reactome pathway UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	UniChem	Article PubMed	0.270	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vertex Pharmaceuticals (Europe) Ltd. Curated by ChEMBL					Assay Description Inhibition of recombinant human full-length N-terminal Flag epitope-tagged ATR expressed in HEK293T cells using ASELPASQPQPFSAKKK peptide as substrat...				J Med Chem 62: 5547-5561 (2019) Article DOI: 10.1021/acs.jmedchem.9b00426 BindingDB Entry DOI: 10.7270/Q2BZ69C9
					More data for this Ligand-Target Pair
Adenosine receptor A1 (BOVINE)	BDBM21173 (1,3-dipropyl-8-cyclopentylxanthine | 8-cyclopentyl...) Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)C1CCCC1 Show InChI InChI=1S/C16H24N4O2/c1-3-9-19-14-12(15(21)20(10-4-2)16(19)22)17-13(18-14)11-7-5-6-8-11/h11H,3-10H2,1-2H3,(H,17,18)	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL KEGG PC cid PC sid UniChem Patents Similars	PubMed	0.460	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ degli Studi di Genova Curated by ChEMBL					Assay Description Binding affinity at bovine Adenosine A1 receptor.				J Med Chem 45: 4875-87 (2002) BindingDB Entry DOI: 10.7270/Q2N87BHS
					More data for this Ligand-Target Pair
Adenosine receptor A1 (BOVINE)	BDBM50120441 (1-[2-(2-Hydroxy-ethyl)-piperidin-1-yl]-3-(2-phenyl...) Show SMILES OCC[C@@H]1CCCCN1C(=O)C=CC1=CC=CN2N=C(CC12)c1ccccc1 |w:11.11,c:16,19,t:14| Show InChI InChI=1S/C23H27N3O2/c27-16-13-20-10-4-5-14-25(20)23(28)12-11-19-9-6-15-26-22(19)17-21(24-26)18-7-2-1-3-8-18/h1-3,6-9,11-12,15,20,22,27H,4-5,10,13-14,16-17H2/t20-,22?/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	0.490	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ degli Studi di Genova Curated by ChEMBL					Assay Description Binding affinity at bovine Adenosine A1 receptor.				J Med Chem 45: 4875-87 (2002) BindingDB Entry DOI: 10.7270/Q2N87BHS
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase ATR (Homo sapiens (Human))	BDBM50513173 (CHEMBL4566104) Show SMILES CC(C)S(=O)(=O)c1ccc(cc1)-c1cnc(N)c(n1)-c1cc(no1)-c1ccc(cc1)[C@@H](C)N |r| Show InChI InChI=1S/C24H25N5O3S/c1-14(2)33(30,31)19-10-8-18(9-11-19)21-13-27-24(26)23(28-21)22-12-20(29-32-22)17-6-4-16(5-7-17)15(3)25/h4-15H,25H2,1-3H3,(H2,26,27)/t15-/m1/s1	PDB Reactome pathway UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.530	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vertex Pharmaceuticals (Europe) Ltd. Curated by ChEMBL					Assay Description Inhibition of recombinant human full-length N-terminal Flag epitope-tagged ATR expressed in HEK293T cells using ASELPASQPQPFSAKKK peptide as substrat...				J Med Chem 62: 5547-5561 (2019) Article DOI: 10.1021/acs.jmedchem.9b00426 BindingDB Entry DOI: 10.7270/Q2BZ69C9
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase ATR (Homo sapiens (Human))	BDBM50513176 (CHEMBL4448538) Show SMILES CNCc1ccc(-c2cc(on2)-c2nc(cnc2N)-c2ccc(cc2)S(=O)(=O)C(C)C)c(Cl)c1 Show InChI InChI=1S/C24H24ClN5O3S/c1-14(2)34(31,32)17-7-5-16(6-8-17)21-13-28-24(26)23(29-21)22-11-20(30-33-22)18-9-4-15(12-27-3)10-19(18)25/h4-11,13-14,27H,12H2,1-3H3,(H2,26,28)	PDB Reactome pathway UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.75	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vertex Pharmaceuticals (Europe) Ltd. Curated by ChEMBL					Assay Description Inhibition of recombinant human full-length N-terminal Flag epitope-tagged ATR expressed in HEK293T cells using ASELPASQPQPFSAKKK peptide as substrat...				J Med Chem 62: 5547-5561 (2019) Article DOI: 10.1021/acs.jmedchem.9b00426 BindingDB Entry DOI: 10.7270/Q2BZ69C9
					More data for this Ligand-Target Pair
Glutamate carboxypeptidase 2 (Homo sapiens (Human))	BDBM50587810 (CHEMBL5193353) Show SMILES OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCN(Cc1cccc(Cl)c1)C(=O)CCCCCNC(=O)CCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCN=[N+]=[N-])C(O)=O)C(O)=O |r| Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.0c01935 BindingDB Entry DOI: 10.7270/Q2NS0ZWP
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase ATR (Homo sapiens (Human))	BDBM50513178 (CHEMBL4434665) Show SMILES CC(C)S(=O)(=O)c1ccc(cc1)-c1cnc(N)c(n1)-c1nnc(s1)-c1ccccc1 Show InChI InChI=1S/C21H19N5O2S2/c1-13(2)30(27,28)16-10-8-14(9-11-16)17-12-23-19(22)18(24-17)21-26-25-20(29-21)15-6-4-3-5-7-15/h3-13H,1-2H3,(H2,22,23)	PDB Reactome pathway UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vertex Pharmaceuticals (Europe) Ltd. Curated by ChEMBL					Assay Description Inhibition of recombinant human full-length N-terminal Flag epitope-tagged ATR expressed in HEK293T cells using ASELPASQPQPFSAKKK peptide as substrat...				J Med Chem 62: 5547-5561 (2019) Article DOI: 10.1021/acs.jmedchem.9b00426 BindingDB Entry DOI: 10.7270/Q2BZ69C9
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase ATR (Homo sapiens (Human))	BDBM420609 (US10479784, Compound IA-116 | US10961232, Compound...) Show SMILES CC(C)S(=O)(=O)c1ccc(cc1)-c1cnc(N)c(n1)-c1nnc(o1)-c1ccccc1 Show InChI InChI=1S/C21H19N5O3S/c1-13(2)30(27,28)16-10-8-14(9-11-16)17-12-23-19(22)18(24-17)21-26-25-20(29-21)15-6-4-3-5-7-15/h3-13H,1-2H3,(H2,22,23)	PDB Reactome pathway UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	UniChem	Article PubMed	1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vertex Pharmaceuticals (Europe) Ltd. Curated by ChEMBL					Assay Description Inhibition of recombinant human full-length N-terminal Flag epitope-tagged ATR expressed in HEK293T cells using ASELPASQPQPFSAKKK peptide as substrat...				J Med Chem 62: 5547-5561 (2019) Article DOI: 10.1021/acs.jmedchem.9b00426 BindingDB Entry DOI: 10.7270/Q2BZ69C9
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase ATR (Homo sapiens (Human))	BDBM50513181 (CHEMBL4440048) Show SMILES CC(C)S(=O)(=O)c1ccc(cc1)-c1cnc(N)c(n1)-c1cc(no1)-c1ccccc1 Show InChI InChI=1S/C22H20N4O3S/c1-14(2)30(27,28)17-10-8-16(9-11-17)19-13-24-22(23)21(25-19)20-12-18(26-29-20)15-6-4-3-5-7-15/h3-14H,1-2H3,(H2,23,24)	PDB Reactome pathway UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vertex Pharmaceuticals (Europe) Ltd. Curated by ChEMBL					Assay Description Inhibition of recombinant human full-length N-terminal Flag epitope-tagged ATR expressed in HEK293T cells using ASELPASQPQPFSAKKK peptide as substrat...				J Med Chem 62: 5547-5561 (2019) Article DOI: 10.1021/acs.jmedchem.9b00426 BindingDB Entry DOI: 10.7270/Q2BZ69C9
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase ATR (Homo sapiens (Human))	BDBM50513172 (CHEMBL4467848) Show SMILES CC(C)S(=O)(=O)c1ccc(cc1)-c1cnc(N)c(n1)-c1cc(no1)-c1ccc(cc1)[C@H](C)N |r| Show InChI InChI=1S/C24H25N5O3S/c1-14(2)33(30,31)19-10-8-18(9-11-19)21-13-27-24(26)23(28-21)22-12-20(29-32-22)17-6-4-16(5-7-17)15(3)25/h4-15H,25H2,1-3H3,(H2,26,27)/t15-/m0/s1	PDB Reactome pathway UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vertex Pharmaceuticals (Europe) Ltd. Curated by ChEMBL					Assay Description Inhibition of recombinant human full-length N-terminal Flag epitope-tagged ATR expressed in HEK293T cells using ASELPASQPQPFSAKKK peptide as substrat...				J Med Chem 62: 5547-5561 (2019) Article DOI: 10.1021/acs.jmedchem.9b00426 BindingDB Entry DOI: 10.7270/Q2BZ69C9
					More data for this Ligand-Target Pair
Adenosine receptor A1 (BOVINE)	BDBM50207816 (CHEMBL273094 | N-(2-Amino-ethyl)-2-[4-(2,6-dioxo-1...) Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1ccc(OCC(=O)NCCN)cc1 Show InChI InChI=1S/C21H28N6O4/c1-3-11-26-19-17(20(29)27(12-4-2)21(26)30)24-18(25-19)14-5-7-15(8-6-14)31-13-16(28)23-10-9-22/h5-8H,3-4,9-13,22H2,1-2H3,(H,23,28)(H,24,25)	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PubMed	1.30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ degli Studi di Genova Curated by ChEMBL					Assay Description Binding affinity at bovine Adenosine A1 receptor.				J Med Chem 45: 4875-87 (2002) BindingDB Entry DOI: 10.7270/Q2N87BHS
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase ATR (Homo sapiens (Human))	BDBM50513175 (CHEMBL4530813) Show SMILES CC(C)S(=O)(=O)c1ccc(cc1)-c1cnc(N)c(n1)-c1cc(on1)-c1ccccc1 Show InChI InChI=1S/C22H20N4O3S/c1-14(2)30(27,28)17-10-8-15(9-11-17)19-13-24-22(23)21(25-19)18-12-20(29-26-18)16-6-4-3-5-7-16/h3-14H,1-2H3,(H2,23,24)	PDB Reactome pathway UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	2	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vertex Pharmaceuticals (Europe) Ltd. Curated by ChEMBL					Assay Description Inhibition of recombinant human full-length N-terminal Flag epitope-tagged ATR expressed in HEK293T cells using ASELPASQPQPFSAKKK peptide as substrat...				J Med Chem 62: 5547-5561 (2019) Article DOI: 10.1021/acs.jmedchem.9b00426 BindingDB Entry DOI: 10.7270/Q2BZ69C9
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase ATR (Homo sapiens (Human))	BDBM420860 (US10479784, Compound IIA-13 | US10961232, Compound...) Show SMILES CNCc1ccc(cc1Cl)-c1cc(on1)-c1nc(cnc1N)-c1ccc(cc1)S(=O)(=O)C(C)C Show InChI InChI=1S/C24H24ClN5O3S/c1-14(2)34(31,32)18-8-6-15(7-9-18)21-13-28-24(26)23(29-21)22-11-20(30-33-22)16-4-5-17(12-27-3)19(25)10-16/h4-11,13-14,27H,12H2,1-3H3,(H2,26,28)	PDB Reactome pathway UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	UniChem	Article PubMed	2.40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vertex Pharmaceuticals (Europe) Ltd. Curated by ChEMBL					Assay Description Inhibition of recombinant human full-length N-terminal Flag epitope-tagged ATR expressed in HEK293T cells using ASELPASQPQPFSAKKK peptide as substrat...				J Med Chem 62: 5547-5561 (2019) Article DOI: 10.1021/acs.jmedchem.9b00426 BindingDB Entry DOI: 10.7270/Q2BZ69C9
					More data for this Ligand-Target Pair
Glutamate carboxypeptidase 2 (Homo sapiens (Human))	BDBM50587817 (CHEMBL5186540) Show SMILES CN1\C(=C\C=C\C=C\C2=[N+](CCCCCC(=O)NCc3cn(CCCNC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@H](Cc4ccccc4)NC(=O)CCC(=O)NCCCCCC(=O)N(CCCC[C@H](NC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)Cc4cccc(Cl)c4)nn3)c3ccc(cc3C2(C)C)S([O-])(=O)=O)C(C)(C)c2cc(ccc12)S(O)(=O)=O |r,c:8| Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	2.60	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.0c01935 BindingDB Entry DOI: 10.7270/Q2NS0ZWP
					More data for this Ligand-Target Pair
Adenosine receptor A1 (BOVINE)	BDBM50051672 (2-Phenyl-9-((R)-1-phenyl-ethyl)-9H-pyrimido[4,5-b]...) Show SMILES C[C@H](c1ccccc1)n1c2ccccc2c2c(N)nc(nc12)-c1ccccc1 Show InChI InChI=1S/C24H20N4/c1-16(17-10-4-2-5-11-17)28-20-15-9-8-14-19(20)21-22(25)26-23(27-24(21)28)18-12-6-3-7-13-18/h2-16H,1H3,(H2,25,26,27)/t16-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	2.60	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ degli Studi di Genova Curated by ChEMBL					Assay Description Binding affinity at bovine Adenosine A1 receptor.				J Med Chem 45: 4875-87 (2002) BindingDB Entry DOI: 10.7270/Q2N87BHS
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase ATR (Homo sapiens (Human))	BDBM50341747 (3-amino-6-(4-(isopropylsulfonyl)phenyl)-N-phenylpy...) Show SMILES CC(C)S(=O)(=O)c1ccc(cc1)-c1cnc(N)c(n1)C(=O)Nc1ccccc1 Show InChI InChI=1S/C20H20N4O3S/c1-13(2)28(26,27)16-10-8-14(9-11-16)17-12-22-19(21)18(24-17)20(25)23-15-6-4-3-5-7-15/h3-13H,1-2H3,(H2,21,22)(H,23,25)	PDB Reactome pathway UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vertex Pharmaceuticals (Europe) Ltd. Curated by ChEMBL					Assay Description Inhibition of recombinant human full-length N-terminal Flag epitope-tagged ATR expressed in HEK293T cells using ASELPASQPQPFSAKKK peptide as substrat...				J Med Chem 62: 5547-5561 (2019) Article DOI: 10.1021/acs.jmedchem.9b00426 BindingDB Entry DOI: 10.7270/Q2BZ69C9
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase ATR (Homo sapiens (Human))	BDBM50513179 (CHEMBL4558884) Show SMILES CC(C)S(=O)(=O)c1ccc(cc1)-c1cnc(N)c(n1)-c1ncc(o1)-c1ccccc1 Show InChI InChI=1S/C22H20N4O3S/c1-14(2)30(27,28)17-10-8-15(9-11-17)18-12-24-21(23)20(26-18)22-25-13-19(29-22)16-6-4-3-5-7-16/h3-14H,1-2H3,(H2,23,24)	PDB Reactome pathway UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vertex Pharmaceuticals (Europe) Ltd. Curated by ChEMBL					Assay Description Inhibition of recombinant human full-length N-terminal Flag epitope-tagged ATR expressed in HEK293T cells using ASELPASQPQPFSAKKK peptide as substrat...				J Med Chem 62: 5547-5561 (2019) Article DOI: 10.1021/acs.jmedchem.9b00426 BindingDB Entry DOI: 10.7270/Q2BZ69C9
					More data for this Ligand-Target Pair
Adenosine receptor A1 (BOVINE)	BDBM50069319 ((2R,3R,4S,5R)-2-(6-Amino-purin-9-yl)-5-(1-methyl-1...) Show SMILES CC(C)(OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)c1ccccc1 Show InChI InChI=1S/C19H23N5O4/c1-19(2,11-6-4-3-5-7-11)27-8-12-14(25)15(26)18(28-12)24-10-23-13-16(20)21-9-22-17(13)24/h3-7,9-10,12,14-15,18,25-26H,8H2,1-2H3,(H2,20,21,22)/t12-,14-,15-,18-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	4.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ degli Studi di Genova Curated by ChEMBL					Assay Description Displacement of [3H]DPCPX from Adenosine A1 receptor of bovine cortical membranes without GTP				J Med Chem 45: 4875-87 (2002) BindingDB Entry DOI: 10.7270/Q2N87BHS
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase ATR (Homo sapiens (Human))	BDBM323390 (US9630956, Compound I-127) Show SMILES CCC(CC)n1cc(ccc1=O)-c1cnc(N)c(n1)-c1cc(no1)-c1ccc(CNC2CC(F)(F)C2)cc1 Show InChI InChI=1S/C28H30F2N6O2/c1-3-21(4-2)36-16-19(9-10-25(36)37)23-15-33-27(31)26(34-23)24-11-22(35-38-24)18-7-5-17(6-8-18)14-32-20-12-28(29,30)13-20/h5-11,15-16,20-21,32H,3-4,12-14H2,1-2H3,(H2,31,33)	PDB Reactome pathway UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	<5	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 US9630956 (2017) BindingDB Entry DOI: 10.7270/Q2X63Q2S
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase ATR (Homo sapiens (Human))	BDBM323399 (US9630956, Compound I-136) Show SMILES CCC(CC)(C#N)n1cc(ccc1=O)-c1cnc(N)c(n1)-c1cc(no1)-c1ccc(CNC2CC2)cc1F Show InChI InChI=1S/C28H28FN7O2/c1-3-28(4-2,16-30)36-15-18(6-10-25(36)37)23-14-33-27(31)26(34-23)24-12-22(35-38-24)20-9-5-17(11-21(20)29)13-32-19-7-8-19/h5-6,9-12,14-15,19,32H,3-4,7-8,13H2,1-2H3,(H2,31,33)	PDB Reactome pathway UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	<5	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 US9630956 (2017) BindingDB Entry DOI: 10.7270/Q2X63Q2S
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase ATR (Homo sapiens (Human))	BDBM323401 (US9630956, Compound I-138 | US9630956, Compound I-...) Show SMILES CCC(CC)(C#N)n1cc(ccc1=O)-c1cnc(N)c(n1)-c1cc(no1)-c1cccc(c1)[C@@H](C)N |r| Show InChI InChI=1S/C26H27N7O2/c1-4-26(5-2,15-27)33-14-19(9-10-23(33)34)21-13-30-25(29)24(31-21)22-12-20(32-35-22)18-8-6-7-17(11-18)16(3)28/h6-14,16H,4-5,28H2,1-3H3,(H2,29,30)/t16-/m1/s1	PDB Reactome pathway UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	<5	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 US9630956 (2017) BindingDB Entry DOI: 10.7270/Q2X63Q2S
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase ATR (Homo sapiens (Human))	BDBM323401 (US9630956, Compound I-138 | US9630956, Compound I-...) Show SMILES CCC(CC)(C#N)n1cc(ccc1=O)-c1cnc(N)c(n1)-c1cc(no1)-c1cccc(c1)[C@@H](C)N |r| Show InChI InChI=1S/C26H27N7O2/c1-4-26(5-2,15-27)33-14-19(9-10-23(33)34)21-13-30-25(29)24(31-21)22-12-20(32-35-22)18-8-6-7-17(11-18)16(3)28/h6-14,16H,4-5,28H2,1-3H3,(H2,29,30)/t16-/m1/s1	PDB Reactome pathway UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	<5	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 US9630956 (2017) BindingDB Entry DOI: 10.7270/Q2X63Q2S
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase ATR (Homo sapiens (Human))	BDBM323403 (US9630956, Compound I-140) Show SMILES CCC(CC)n1cc(ccc1=O)-c1cnc(N)c(n1)-c1cc(no1)-c1ccc(CNC2(C)CC2)cc1 Show InChI InChI=1S/C28H32N6O2/c1-4-21(5-2)34-17-20(10-11-25(34)35)23-16-30-27(29)26(32-23)24-14-22(33-36-24)19-8-6-18(7-9-19)15-31-28(3)12-13-28/h6-11,14,16-17,21,31H,4-5,12-13,15H2,1-3H3,(H2,29,30)	PDB Reactome pathway UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	<5	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 US9630956 (2017) BindingDB Entry DOI: 10.7270/Q2X63Q2S
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase ATR (Homo sapiens (Human))	BDBM323404 (US9630956, Compound I-141) Show SMILES CCC(CC)n1cc(ccc1=O)-c1cnc(N)c(n1)-c1cc(no1)-c1ccc(F)c(c1)C(C)N Show InChI InChI=1S/C25H27FN6O2/c1-4-17(5-2)32-13-16(7-9-23(32)33)21-12-29-25(28)24(30-21)22-11-20(31-34-22)15-6-8-19(26)18(10-15)14(3)27/h6-14,17H,4-5,27H2,1-3H3,(H2,28,29)	PDB Reactome pathway UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	<5	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 US9630956 (2017) BindingDB Entry DOI: 10.7270/Q2X63Q2S
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase ATR (Homo sapiens (Human))	BDBM323405 (US9630956, Compound I-142) Show SMILES CCC(CC)n1cc(ccc1=O)-c1cnc(N)c(n1)-c1cc(no1)-c1cccc(C(C)N)c1F Show InChI InChI=1S/C25H27FN6O2/c1-4-16(5-2)32-13-15(9-10-22(32)33)20-12-29-25(28)24(30-20)21-11-19(31-34-21)18-8-6-7-17(14(3)27)23(18)26/h6-14,16H,4-5,27H2,1-3H3,(H2,28,29)	PDB Reactome pathway UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	<5	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 US9630956 (2017) BindingDB Entry DOI: 10.7270/Q2X63Q2S
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase ATR (Homo sapiens (Human))	BDBM323268 (US9630956, Compound I-6) Show SMILES CNCc1ccc(-c2nnc(o2)-c2nc(cnc2N)-c2ccc(=O)n(c2)C(C)C)c(OC)c1 Show InChI InChI=1S/C23H25N7O3/c1-13(2)30-12-15(6-8-19(30)31)17-11-26-21(24)20(27-17)23-29-28-22(33-23)16-7-5-14(10-25-3)9-18(16)32-4/h5-9,11-13,25H,10H2,1-4H3,(H2,24,26)	PDB Reactome pathway UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	<5	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 US9630956 (2017) BindingDB Entry DOI: 10.7270/Q2X63Q2S
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase ATR (Homo sapiens (Human))	BDBM323272 (US9630956, Compound I-10) Show SMILES CNCc1ccc(-c2nnc(o2)-c2nc(cnc2N)-c2ccc(=O)n(c2)C(C)C)c(F)c1 Show InChI InChI=1S/C22H22FN7O2/c1-12(2)30-11-14(5-7-18(30)31)17-10-26-20(24)19(27-17)22-29-28-21(32-22)15-6-4-13(9-25-3)8-16(15)23/h4-8,10-12,25H,9H2,1-3H3,(H2,24,26)	PDB Reactome pathway UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	<5	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 US9630956 (2017) BindingDB Entry DOI: 10.7270/Q2X63Q2S
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase ATR (Homo sapiens (Human))	BDBM323273 (US9630956, Compound I-11) Show SMILES CNCc1ccc(cc1)-c1cc(on1)-c1nc(cnc1N)-c1ccc(=O)n(c1)C(C)C Show InChI InChI=1S/C23H24N6O2/c1-14(2)29-13-17(8-9-21(29)30)19-12-26-23(24)22(27-19)20-10-18(28-31-20)16-6-4-15(5-7-16)11-25-3/h4-10,12-14,25H,11H2,1-3H3,(H2,24,26)	PDB Reactome pathway UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	<5	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 US9630956 (2017) BindingDB Entry DOI: 10.7270/Q2X63Q2S
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase ATR (Homo sapiens (Human))	BDBM323274 (US9630956, Compound I-12) Show SMILES CNCc1ccc(-c2nnc(o2)-c2nc(cnc2N)-c2ccc(=O)n(c2)C(C)C)c(C)c1 Show InChI InChI=1S/C23H25N7O2/c1-13(2)30-12-16(6-8-19(30)31)18-11-26-21(24)20(27-18)23-29-28-22(32-23)17-7-5-15(10-25-4)9-14(17)3/h5-9,11-13,25H,10H2,1-4H3,(H2,24,26)	PDB Reactome pathway UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	<5	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 US9630956 (2017) BindingDB Entry DOI: 10.7270/Q2X63Q2S
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase ATR (Homo sapiens (Human))	BDBM323275 (US9630956, Compound I-13) Show SMILES CC(C)n1cc(ccc1=O)-c1cnc(N)c(n1)-c1nnc(o1)-c1ccc(CN[C@H]2CCOC2)cc1C |r| Show InChI InChI=1S/C26H29N7O3/c1-15(2)33-13-18(5-7-22(33)34)21-12-29-24(27)23(30-21)26-32-31-25(36-26)20-6-4-17(10-16(20)3)11-28-19-8-9-35-14-19/h4-7,10,12-13,15,19,28H,8-9,11,14H2,1-3H3,(H2,27,29)/t19-/m0/s1	PDB Reactome pathway UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	<5	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 US9630956 (2017) BindingDB Entry DOI: 10.7270/Q2X63Q2S
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase ATR (Homo sapiens (Human))	BDBM323276 (US9630956, Compound I-14) Show SMILES CNCc1ccc(-c2nnc(o2)-c2nc(cnc2N)-c2ccc(=O)n(c2)C2CCCC2)c(C)c1 Show InChI InChI=1S/C25H27N7O2/c1-15-11-16(12-27-2)7-9-19(15)24-30-31-25(34-24)22-23(26)28-13-20(29-22)17-8-10-21(33)32(14-17)18-5-3-4-6-18/h7-11,13-14,18,27H,3-6,12H2,1-2H3,(H2,26,28)	PDB Reactome pathway UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	<5	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 US9630956 (2017) BindingDB Entry DOI: 10.7270/Q2X63Q2S
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase ATR (Homo sapiens (Human))	BDBM323279 (US9630956, Compound I-16) Show SMILES CNCc1ccc(-c2nnc(o2)-c2nc(cnc2N)-c2ccc(=O)n(c2)C(C)C#N)c(C)c1 Show InChI InChI=1S/C23H22N8O2/c1-13-8-15(10-26-3)4-6-17(13)22-29-30-23(33-22)20-21(25)27-11-18(28-20)16-5-7-19(32)31(12-16)14(2)9-24/h4-8,11-12,14,26H,10H2,1-3H3,(H2,25,27)	PDB Reactome pathway UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	<5	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 US9630956 (2017) BindingDB Entry DOI: 10.7270/Q2X63Q2S
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase ATR (Homo sapiens (Human))	BDBM323280 (US9630956, Compound I-17) Show SMILES CNCc1ccc(-c2nnc(o2)-c2nc(cnc2N)-c2ccc(=O)n(c2)C(C)COC)c(C)c1 Show InChI InChI=1S/C24H27N7O3/c1-14-9-16(10-26-3)5-7-18(14)23-29-30-24(34-23)21-22(25)27-11-19(28-21)17-6-8-20(32)31(12-17)15(2)13-33-4/h5-9,11-12,15,26H,10,13H2,1-4H3,(H2,25,27)	PDB Reactome pathway UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	<5	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 US9630956 (2017) BindingDB Entry DOI: 10.7270/Q2X63Q2S
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase ATR (Homo sapiens (Human))	BDBM323281 (US9630956, Compound I-18) Show SMILES CNCc1ccc(-c2nnc(o2)-c2nc(cnc2N)-c2ccc(=O)n(c2)C(C)C2CC2)c(C)c1 Show InChI InChI=1S/C25H27N7O2/c1-14-10-16(11-27-3)4-8-19(14)24-30-31-25(34-24)22-23(26)28-12-20(29-22)18-7-9-21(33)32(13-18)15(2)17-5-6-17/h4,7-10,12-13,15,17,27H,5-6,11H2,1-3H3,(H2,26,28)	PDB Reactome pathway UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	<5	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 US9630956 (2017) BindingDB Entry DOI: 10.7270/Q2X63Q2S
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase ATR (Homo sapiens (Human))	BDBM323282 (US9630956, Compound I-19) Show SMILES CCn1cc(ccc1=O)-c1cnc(N)c(n1)-c1nnc(o1)-c1ccc(CNC)cc1OC Show InChI InChI=1S/C22H23N7O3/c1-4-29-12-14(6-8-18(29)30)16-11-25-20(23)19(26-16)22-28-27-21(32-22)15-7-5-13(10-24-2)9-17(15)31-3/h5-9,11-12,24H,4,10H2,1-3H3,(H2,23,25)	PDB Reactome pathway UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	<5	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 US9630956 (2017) BindingDB Entry DOI: 10.7270/Q2X63Q2S
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase ATR (Homo sapiens (Human))	BDBM323283 (US9630956, Compound I-20) Show SMILES CC(C)NCc1ccc(-c2nnc(o2)-c2nc(cnc2N)-c2ccc(=O)n(c2)C(C)C)c(C)c1 Show InChI InChI=1S/C25H29N7O2/c1-14(2)27-11-17-6-8-19(16(5)10-17)24-30-31-25(34-24)22-23(26)28-12-20(29-22)18-7-9-21(33)32(13-18)15(3)4/h6-10,12-15,27H,11H2,1-5H3,(H2,26,28)	PDB Reactome pathway UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	<5	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 US9630956 (2017) BindingDB Entry DOI: 10.7270/Q2X63Q2S
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase ATR (Homo sapiens (Human))	BDBM323284 (US9630956, Compound I-21) Show SMILES CC(C)n1cc(ccc1=O)-c1cnc(N)c(n1)-c1nnc(o1)-c1ccc(CNC(C)(C)C)cc1C Show InChI InChI=1S/C26H31N7O2/c1-15(2)33-14-18(8-10-21(33)34)20-13-28-23(27)22(30-20)25-32-31-24(35-25)19-9-7-17(11-16(19)3)12-29-26(4,5)6/h7-11,13-15,29H,12H2,1-6H3,(H2,27,28)	PDB Reactome pathway UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	<5	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 US9630956 (2017) BindingDB Entry DOI: 10.7270/Q2X63Q2S
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase ATR (Homo sapiens (Human))	BDBM323285 (US9630956, Compound I-22) Show SMILES CNCc1ccc(cc1)-c1cc(on1)-c1nc(cnc1N)-c1ccc(=O)n(c1)C1CCC(C)C1 Show InChI InChI=1S/C26H28N6O2/c1-16-3-9-20(11-16)32-15-19(8-10-24(32)33)22-14-29-26(27)25(30-22)23-12-21(31-34-23)18-6-4-17(5-7-18)13-28-2/h4-8,10,12,14-16,20,28H,3,9,11,13H2,1-2H3,(H2,27,29)	PDB Reactome pathway UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	<5	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 US9630956 (2017) BindingDB Entry DOI: 10.7270/Q2X63Q2S
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase ATR (Homo sapiens (Human))	BDBM323286 (US9630956, Compound I-23 | US9630956, Compound I-5...) Show SMILES CC(C)n1cc(ccc1=O)-c1cnc(N)c(n1)-c1cc(no1)-c1ccc(CN[C@H]2CCOC2)cc1 |r| Show InChI InChI=1S/C26H28N6O3/c1-16(2)32-14-19(7-8-24(32)33)22-13-29-26(27)25(30-22)23-11-21(31-35-23)18-5-3-17(4-6-18)12-28-20-9-10-34-15-20/h3-8,11,13-14,16,20,28H,9-10,12,15H2,1-2H3,(H2,27,29)/t20-/m0/s1	PDB Reactome pathway UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	<5	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 US9630956 (2017) BindingDB Entry DOI: 10.7270/Q2X63Q2S
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase ATR (Homo sapiens (Human))	BDBM323288 (US9630956, Compound I-25) Show SMILES CCC(C)n1cc(ccc1=O)-c1cnc(N)c(n1)-c1nnc(o1)-c1ccc(CNC)cc1OC Show InChI InChI=1S/C24H27N7O3/c1-5-14(2)31-13-16(7-9-20(31)32)18-12-27-22(25)21(28-18)24-30-29-23(34-24)17-8-6-15(11-26-3)10-19(17)33-4/h6-10,12-14,26H,5,11H2,1-4H3,(H2,25,27)	PDB Reactome pathway UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	<5	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 US9630956 (2017) BindingDB Entry DOI: 10.7270/Q2X63Q2S
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase ATR (Homo sapiens (Human))	BDBM323289 (US9630956, Compound I-26) Show SMILES CNCc1ccc(-c2nnc(o2)-c2nc(cnc2N)-c2ccc(=O)n(CC(C)C)c2)c(OC)c1 Show InChI InChI=1S/C24H27N7O3/c1-14(2)12-31-13-16(6-8-20(31)32)18-11-27-22(25)21(28-18)24-30-29-23(34-24)17-7-5-15(10-26-3)9-19(17)33-4/h5-9,11,13-14,26H,10,12H2,1-4H3,(H2,25,27)	PDB Reactome pathway UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	<5	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 US9630956 (2017) BindingDB Entry DOI: 10.7270/Q2X63Q2S
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase ATR (Homo sapiens (Human))	BDBM323290 (US9630956, Compound I-27) Show SMILES CNCc1ccc(-c2nnc(o2)-c2nc(cnc2N)-c2ccc(=O)n(CC(F)(F)F)c2)c(C)c1 Show InChI InChI=1S/C22H20F3N7O2/c1-12-7-13(8-27-2)3-5-15(12)20-30-31-21(34-20)18-19(26)28-9-16(29-18)14-4-6-17(33)32(10-14)11-22(23,24)25/h3-7,9-10,27H,8,11H2,1-2H3,(H2,26,28)	PDB Reactome pathway UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	<5	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 US9630956 (2017) BindingDB Entry DOI: 10.7270/Q2X63Q2S
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase ATR (Homo sapiens (Human))	BDBM323291 (US9630956, Compound I-28) Show SMILES CNCc1ccc(-c2nnc(o2)-c2nc(cnc2N)-c2ccc(=O)n(CC(F)(F)F)c2)c(OC)c1 Show InChI InChI=1S/C22H20F3N7O3/c1-27-8-12-3-5-14(16(7-12)34-2)20-30-31-21(35-20)18-19(26)28-9-15(29-18)13-4-6-17(33)32(10-13)11-22(23,24)25/h3-7,9-10,27H,8,11H2,1-2H3,(H2,26,28)	PDB Reactome pathway UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	<5	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 US9630956 (2017) BindingDB Entry DOI: 10.7270/Q2X63Q2S
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase ATR (Homo sapiens (Human))	BDBM323292 (US9630956, Compound I-29) Show SMILES CNCc1ccc(-c2cc(on2)-c2nc(cnc2N)-c2ccc(=O)n(c2)C(C)C)c(F)c1 Show InChI InChI=1S/C23H23FN6O2/c1-13(2)30-12-15(5-7-21(30)31)19-11-27-23(25)22(28-19)20-9-18(29-32-20)16-6-4-14(10-26-3)8-17(16)24/h4-9,11-13,26H,10H2,1-3H3,(H2,25,27)	PDB Reactome pathway UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	<5	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 US9630956 (2017) BindingDB Entry DOI: 10.7270/Q2X63Q2S
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase ATR (Homo sapiens (Human))	BDBM323293 (US9630956, Compound I-30) Show SMILES CNCc1ccc(-c2nnc(o2)-c2nc(cnc2N)-c2ccc(=O)n(c2)C(C)C#CC)c(C)c1 Show InChI InChI=1S/C25H25N7O2/c1-5-6-16(3)32-14-18(8-10-21(32)33)20-13-28-23(26)22(29-20)25-31-30-24(34-25)19-9-7-17(12-27-4)11-15(19)2/h7-11,13-14,16,27H,12H2,1-4H3,(H2,26,28)	PDB Reactome pathway UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	<5	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 US9630956 (2017) BindingDB Entry DOI: 10.7270/Q2X63Q2S
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase ATR (Homo sapiens (Human))	BDBM323295 (US9630956, Compound I-32) Show SMILES CNCc1ccc(-c2nnc(o2)-c2nc(cnc2N)-c2ccc(=O)n(c2)C2CCCC2)c(OC)c1 Show InChI InChI=1S/C25H27N7O3/c1-27-12-15-7-9-18(20(11-15)34-2)24-30-31-25(35-24)22-23(26)28-13-19(29-22)16-8-10-21(33)32(14-16)17-5-3-4-6-17/h7-11,13-14,17,27H,3-6,12H2,1-2H3,(H2,26,28)	PDB Reactome pathway UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	<5	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 US9630956 (2017) BindingDB Entry DOI: 10.7270/Q2X63Q2S
					More data for this Ligand-Target Pair

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