Compile Data Set for Download or QSAR

Found 74 hits with Last Name = 'simcox' and Initial = 'm'   

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
Cyclin-dependent kinase 2/G1/S-specific cyclin-E1 (Homo sapiens (Human))	BDBM10112 ((3Z)-5-fluoro-3-[(3-methoxy-1H-pyrrol-2-yl)methyli...) Show SMILES COc1cc[nH]c1\C=C1/C(=O)Nc2ccc(F)c(C#C[C@@H]3CCCN3)c12 |r| Show InChI InChI=1S/C20H18FN3O2/c1-26-18-8-10-23-17(18)11-14-19-13(5-4-12-3-2-9-22-12)15(21)6-7-16(19)24-20(14)25/h6-8,10-12,22-23H,2-3,9H2,1H3,(H,24,25)/b14-11-/t12-/m0/s1	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	2	n/a	n/a	n/a	n/a	7.5	22
Hoffmann-La Roche Inc.					Assay Description Kinase assays were performed using a recombinant human cyclin E-CDK2 complex. The enzyme was assayed with substrate in the presence of 1uM ATP/[gamma...				Bioorg Med Chem Lett 14: 913-7 (2004) Article DOI: 10.1016/j.bmcl.2003.12.009 BindingDB Entry DOI: 10.7270/Q20V8B1V
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 2/G1/S-specific cyclin-E1 (Homo sapiens (Human))	BDBM10109 ((3Z)-4-[(3R,4S,5R)-4-amino-3,5-dihydroxyhex-1-yn-1...) Show SMILES COc1cc[nH]c1\C=C1/C(=O)Nc2ccc(F)c(C#C[C@@H](O)[C@@H](N)[C@@H](C)O)c12 |r| Show InChI InChI=1S/C20H20FN3O4/c1-10(25)19(22)16(26)6-3-11-13(21)4-5-14-18(11)12(20(27)24-14)9-15-17(28-2)7-8-23-15/h4-5,7-10,16,19,23,25-26H,22H2,1-2H3,(H,24,27)/b12-9-/t10-,16-,19+/m1/s1	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	DrugBank PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	3	n/a	n/a	n/a	n/a	7.5	22
Hoffmann-La Roche Inc.					Assay Description Kinase assays were performed using a recombinant human cyclin E-CDK2 complex. The enzyme was assayed with substrate in the presence of 1uM ATP/[gamma...				Bioorg Med Chem Lett 14: 913-7 (2004) Article DOI: 10.1016/j.bmcl.2003.12.009 BindingDB Entry DOI: 10.7270/Q20V8B1V
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cyclin-dependent kinase 2/G1/S-specific cyclin-E1 (Homo sapiens (Human))	BDBM10099 ((3Z)-4-[(3S)-3-amino-4-hydroxybut-1-yn-1-yl]-5-flu...) Show SMILES COc1cc[nH]c1\C=C1/C(=O)Nc2ccc(F)c(C#C[C@H](N)CO)c12 |r| Show InChI InChI=1S/C18H16FN3O3/c1-25-16-6-7-21-15(16)8-12-17-11(3-2-10(20)9-23)13(19)4-5-14(17)22-18(12)24/h4-8,10,21,23H,9,20H2,1H3,(H,22,24)/b12-8-/t10-/m0/s1	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	3	n/a	n/a	n/a	n/a	7.5	22
Hoffmann-La Roche Inc.					Assay Description Kinase assays were performed using a recombinant human cyclin E-CDK2 complex. The enzyme was assayed with substrate in the presence of 1uM ATP/[gamma...				Bioorg Med Chem Lett 14: 913-7 (2004) Article DOI: 10.1016/j.bmcl.2003.12.009 BindingDB Entry DOI: 10.7270/Q20V8B1V
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 2/G1/S-specific cyclin-E1 (Homo sapiens (Human))	BDBM10129 (7-[(2-aminoethyl)sulfanyl]-9-fluoro-5-(1H-pyrrol-2...) Show SMILES NCCSc1cc(-c2ccc[nH]2)c2C(=O)Nc3ccc(F)c1c23 Show InChI InChI=1S/C17H14FN3OS/c18-10-3-4-12-16-14(17(22)21-12)9(11-2-1-6-20-11)8-13(15(10)16)23-7-5-19/h1-4,6,8,20H,5,7,19H2,(H,21,22)	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	3	n/a	n/a	n/a	n/a	7.5	22
Hoffmann-La Roche Inc.					Assay Description Kinase assays were performed using a recombinant human cyclin E-CDK2 complex. The enzyme was assayed with substrate in the presence of 1uM ATP/[gamma...				Bioorg Med Chem Lett 13: 2465-8 (2003) Article DOI: 10.1016/s0960-894x(03)00488-8 BindingDB Entry DOI: 10.7270/Q2W37TJG
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 2/G1/S-specific cyclin-E1 (Homo sapiens (Human))	BDBM10110 ((3Z)-5-fluoro-4-[2-(4-hydroxyoxan-4-yl)ethynyl]-3-...) Show SMILES COc1cc[nH]c1\C=C1/C(=O)Nc2ccc(F)c(C#CC3(O)CCOCC3)c12 Show InChI InChI=1S/C21H19FN2O4/c1-27-18-5-9-23-17(18)12-14-19-13(4-6-21(26)7-10-28-11-8-21)15(22)2-3-16(19)24-20(14)25/h2-3,5,9,12,23,26H,7-8,10-11H2,1H3,(H,24,25)/b14-12-	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	4	n/a	n/a	n/a	n/a	7.5	22
Hoffmann-La Roche Inc.					Assay Description Kinase assays were performed using a recombinant human cyclin E-CDK2 complex. The enzyme was assayed with substrate in the presence of 1uM ATP/[gamma...				Bioorg Med Chem Lett 14: 913-7 (2004) Article DOI: 10.1016/j.bmcl.2003.12.009 BindingDB Entry DOI: 10.7270/Q20V8B1V
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 2/G1/S-specific cyclin-E1 (Homo sapiens (Human))	BDBM10100 ((3Z)-5-fluoro-4-[(3S)-4-hydroxy-3-(methylamino)but...) Show SMILES CN[C@H](CO)C#Cc1c2\C(=C\c3[nH]ccc3OC)C(=O)Nc2ccc1F |r| Show InChI InChI=1S/C19H18FN3O3/c1-21-11(10-24)3-4-12-14(20)5-6-15-18(12)13(19(25)23-15)9-16-17(26-2)7-8-22-16/h5-9,11,21-22,24H,10H2,1-2H3,(H,23,25)/b13-9-/t11-/m0/s1	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	4	n/a	n/a	n/a	n/a	7.5	22
Hoffmann-La Roche Inc.					Assay Description Kinase assays were performed using a recombinant human cyclin E-CDK2 complex. The enzyme was assayed with substrate in the presence of 1uM ATP/[gamma...				Bioorg Med Chem Lett 14: 913-7 (2004) Article DOI: 10.1016/j.bmcl.2003.12.009 BindingDB Entry DOI: 10.7270/Q20V8B1V
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 2/G1/S-specific cyclin-E1 (Homo sapiens (Human))	BDBM10113 ((3Z)-5-fluoro-4-{2-[(2S,4R)-4-hydroxypyrrolidin-2-...) Show SMILES COc1cc[nH]c1\C=C1/C(=O)Nc2ccc(F)c(C#C[C@@H]3C[C@@H](O)CN3)c12 |r| Show InChI InChI=1S/C20H18FN3O3/c1-27-18-6-7-22-17(18)9-14-19-13(3-2-11-8-12(25)10-23-11)15(21)4-5-16(19)24-20(14)26/h4-7,9,11-12,22-23,25H,8,10H2,1H3,(H,24,26)/b14-9-/t11-,12-/m1/s1	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	4	n/a	n/a	n/a	n/a	7.5	22
Hoffmann-La Roche Inc.					Assay Description Kinase assays were performed using a recombinant human cyclin E-CDK2 complex. The enzyme was assayed with substrate in the presence of 1uM ATP/[gamma...				Bioorg Med Chem Lett 14: 913-7 (2004) Article DOI: 10.1016/j.bmcl.2003.12.009 BindingDB Entry DOI: 10.7270/Q20V8B1V
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 2/G1/S-specific cyclin-E1 (Homo sapiens (Human))	BDBM10098 ((3Z)-4-(4-amino-3-hydroxybut-1-yn-1-yl)-5-fluoro-3...) Show SMILES COc1cc[nH]c1\C=C1/C(=O)Nc2ccc(F)c(C#CC(O)CN)c12 Show InChI InChI=1S/C18H16FN3O3/c1-25-16-6-7-21-15(16)8-12-17-11(3-2-10(23)9-20)13(19)4-5-14(17)22-18(12)24/h4-8,10,21,23H,9,20H2,1H3,(H,22,24)/b12-8-	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4	n/a	n/a	n/a	n/a	7.5	22
Hoffmann-La Roche Inc.					Assay Description Kinase assays were performed using a recombinant human cyclin E-CDK2 complex. The enzyme was assayed with substrate in the presence of 1uM ATP/[gamma...				Bioorg Med Chem Lett 14: 913-7 (2004) Article DOI: 10.1016/j.bmcl.2003.12.009 BindingDB Entry DOI: 10.7270/Q20V8B1V
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 2/G1/S-specific cyclin-E1 (Homo sapiens (Human))	BDBM10095 ((3Z)-5-fluoro-3-[(3-methoxy-1H-pyrrol-2-yl)methyli...) Show SMILES CNCC#Cc1c2\C(=C\c3[nH]ccc3OC)C(=O)Nc2ccc1F Show InChI InChI=1S/C18H16FN3O2/c1-20-8-3-4-11-13(19)5-6-14-17(11)12(18(23)22-14)10-15-16(24-2)7-9-21-15/h5-7,9-10,20-21H,8H2,1-2H3,(H,22,23)/b12-10-	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	4	n/a	n/a	n/a	n/a	7.5	22
Hoffmann-La Roche Inc.					Assay Description Kinase assays were performed using a recombinant human cyclin E-CDK2 complex. The enzyme was assayed with substrate in the presence of 1uM ATP/[gamma...				Bioorg Med Chem Lett 14: 913-7 (2004) Article DOI: 10.1016/j.bmcl.2003.12.009 BindingDB Entry DOI: 10.7270/Q20V8B1V
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 2/G1/S-specific cyclin-E1 (Homo sapiens (Human))	BDBM10131 (9-fluoro-5-(1H-pyrrol-2-yl)-7-[(3S)-pyrrolidin-3-y...) Show SMILES Fc1ccc2NC(=O)c3c(cc(S[C@H]4CCNC4)c1c23)-c1ccc[nH]1 |r| Show InChI InChI=1S/C19H16FN3OS/c20-12-3-4-14-18-16(19(24)23-14)11(13-2-1-6-22-13)8-15(17(12)18)25-10-5-7-21-9-10/h1-4,6,8,10,21-22H,5,7,9H2,(H,23,24)/t10-/m0/s1	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	5	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc.					Assay Description Kinase assays were performed using a recombinant human cyclin E-CDK2 complex. The enzyme was assayed with substrate in the presence of 1uM ATP/[gamma...				Bioorg Med Chem Lett 13: 2465-8 (2003) Article DOI: 10.1016/s0960-894x(03)00488-8 BindingDB Entry DOI: 10.7270/Q2W37TJG
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 2/G1/S-specific cyclin-E1 (Homo sapiens (Human))	BDBM10139 (3-[9-fluoro-3-oxo-5-(1H-pyrrol-2-yl)-2-azatricyclo...) Show SMILES Fc1ccc2NC(=O)c3c(cc(CCC#N)c1c23)-c1ccc[nH]1 Show InChI InChI=1S/C18H12FN3O/c19-12-5-6-14-17-15(12)10(3-1-7-20)9-11(13-4-2-8-21-13)16(17)18(23)22-14/h2,4-6,8-9,21H,1,3H2,(H,22,23)	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc.					Assay Description Kinase assays were performed using a recombinant human cyclin E-CDK2 complex. The enzyme was assayed with substrate in the presence of 1uM ATP/[gamma...				Bioorg Med Chem Lett 13: 2465-8 (2003) Article DOI: 10.1016/s0960-894x(03)00488-8 BindingDB Entry DOI: 10.7270/Q2W37TJG
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 2/G1/S-specific cyclin-E1 (Homo sapiens (Human))	BDBM10114 ((3Z)-5-fluoro-4-{2-[(2S,4S)-4-hydroxypyrrolidin-2-...) Show SMILES COc1cc[nH]c1\C=C1/C(=O)Nc2ccc(F)c(C#C[C@@H]3C[C@H](O)CN3)c12 |r| Show InChI InChI=1S/C20H18FN3O3/c1-27-18-6-7-22-17(18)9-14-19-13(3-2-11-8-12(25)10-23-11)15(21)4-5-16(19)24-20(14)26/h4-7,9,11-12,22-23,25H,8,10H2,1H3,(H,24,26)/b14-9-/t11-,12+/m1/s1	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	5	n/a	n/a	n/a	n/a	7.5	22
Hoffmann-La Roche Inc.					Assay Description Kinase assays were performed using a recombinant human cyclin E-CDK2 complex. The enzyme was assayed with substrate in the presence of 1uM ATP/[gamma...				Bioorg Med Chem Lett 14: 913-7 (2004) Article DOI: 10.1016/j.bmcl.2003.12.009 BindingDB Entry DOI: 10.7270/Q20V8B1V
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 2/G1/S-specific cyclin-E1 (Homo sapiens (Human))	BDBM10101 ((3Z)-4-[(3R)-3-amino-4-hydroxybut-1-yn-1-yl]-5-flu...) Show SMILES COc1cc[nH]c1\C=C1/C(=O)Nc2ccc(F)c(C#C[C@@H](N)CO)c12 |r| Show InChI InChI=1S/C18H16FN3O3/c1-25-16-6-7-21-15(16)8-12-17-11(3-2-10(20)9-23)13(19)4-5-14(17)22-18(12)24/h4-8,10,21,23H,9,20H2,1H3,(H,22,24)/b12-8-/t10-/m1/s1	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	5	n/a	n/a	n/a	n/a	7.5	22
Hoffmann-La Roche Inc.					Assay Description Kinase assays were performed using a recombinant human cyclin E-CDK2 complex. The enzyme was assayed with substrate in the presence of 1uM ATP/[gamma...				Bioorg Med Chem Lett 14: 913-7 (2004) Article DOI: 10.1016/j.bmcl.2003.12.009 BindingDB Entry DOI: 10.7270/Q20V8B1V
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 2/G1/S-specific cyclin-E1 (Homo sapiens (Human))	BDBM10111 ((3Z)-5-fluoro-4-[2-(4-hydroxypiperidin-4-yl)ethyny...) Show SMILES COc1cc[nH]c1\C=C1/C(=O)Nc2ccc(F)c(C#CC3(O)CCNCC3)c12 Show InChI InChI=1S/C21H20FN3O3/c1-28-18-5-9-24-17(18)12-14-19-13(4-6-21(27)7-10-23-11-8-21)15(22)2-3-16(19)25-20(14)26/h2-3,5,9,12,23-24,27H,7-8,10-11H2,1H3,(H,25,26)/b14-12-	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6	n/a	n/a	n/a	n/a	7.5	22
Hoffmann-La Roche Inc.					Assay Description Kinase assays were performed using a recombinant human cyclin E-CDK2 complex. The enzyme was assayed with substrate in the presence of 1uM ATP/[gamma...				Bioorg Med Chem Lett 14: 913-7 (2004) Article DOI: 10.1016/j.bmcl.2003.12.009 BindingDB Entry DOI: 10.7270/Q20V8B1V
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 2/G1/S-specific cyclin-E1 (Homo sapiens (Human))	BDBM10106 ((3Z)-5-fluoro-4-[(3R,4R)-4-hydroxy-3-(methylamino)...) Show SMILES CN[C@H](C#Cc1c2\C(=C\c3[nH]ccc3OC)C(=O)Nc2ccc1F)[C@@H](C)O |r| Show InChI InChI=1S/C20H20FN3O3/c1-11(25)15(22-2)6-4-12-14(21)5-7-16-19(12)13(20(26)24-16)10-17-18(27-3)8-9-23-17/h5,7-11,15,22-23,25H,1-3H3,(H,24,26)/b13-10-/t11-,15-/m1/s1	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	7	n/a	n/a	n/a	n/a	7.5	22
Hoffmann-La Roche Inc.					Assay Description Kinase assays were performed using a recombinant human cyclin E-CDK2 complex. The enzyme was assayed with substrate in the presence of 1uM ATP/[gamma...				Bioorg Med Chem Lett 14: 913-7 (2004) Article DOI: 10.1016/j.bmcl.2003.12.009 BindingDB Entry DOI: 10.7270/Q20V8B1V
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 2/G1/S-specific cyclin-E1 (Homo sapiens (Human))	BDBM10140 (7-(3-aminopropyl)-9-fluoro-5-(1H-pyrrol-2-yl)-2-az...) Show SMILES NCCCc1cc(-c2ccc[nH]2)c2C(=O)Nc3ccc(F)c1c23 Show InChI InChI=1S/C18H16FN3O/c19-12-5-6-14-17-15(12)10(3-1-7-20)9-11(13-4-2-8-21-13)16(17)18(23)22-14/h2,4-6,8-9,21H,1,3,7,20H2,(H,22,23)	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	7	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc.					Assay Description Kinase assays were performed using a recombinant human cyclin E-CDK2 complex. The enzyme was assayed with substrate in the presence of 1uM ATP/[gamma...				Bioorg Med Chem Lett 13: 2465-8 (2003) Article DOI: 10.1016/s0960-894x(03)00488-8 BindingDB Entry DOI: 10.7270/Q2W37TJG
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 2/G1/S-specific cyclin-E1 (Homo sapiens (Human))	BDBM10102 ((3Z)-5-fluoro-4-[(3R)-4-hydroxy-3-(methylamino)but...) Show SMILES CN[C@@H](CO)C#Cc1c2\C(=C\c3[nH]ccc3OC)C(=O)Nc2ccc1F |r| Show InChI InChI=1S/C19H18FN3O3/c1-21-11(10-24)3-4-12-14(20)5-6-15-18(12)13(19(25)23-15)9-16-17(26-2)7-8-22-16/h5-9,11,21-22,24H,10H2,1-2H3,(H,23,25)/b13-9-/t11-/m1/s1	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	8	n/a	n/a	n/a	n/a	7.5	22
Hoffmann-La Roche Inc.					Assay Description Kinase assays were performed using a recombinant human cyclin E-CDK2 complex. The enzyme was assayed with substrate in the presence of 1uM ATP/[gamma...				Bioorg Med Chem Lett 14: 913-7 (2004) Article DOI: 10.1016/j.bmcl.2003.12.009 BindingDB Entry DOI: 10.7270/Q20V8B1V
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 2/G1/S-specific cyclin-E1 (Homo sapiens (Human))	BDBM10105 ((3Z)-4-[(3R,4R)-3-amino-4-hydroxypent-1-yn-1-yl]-5...) Show SMILES COc1cc[nH]c1\C=C1/C(=O)Nc2ccc(F)c(C#C[C@@H](N)[C@@H](C)O)c12 |r| Show InChI InChI=1S/C19H18FN3O3/c1-10(24)14(21)5-3-11-13(20)4-6-15-18(11)12(19(25)23-15)9-16-17(26-2)7-8-22-16/h4,6-10,14,22,24H,21H2,1-2H3,(H,23,25)/b12-9-/t10-,14-/m1/s1	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	9	n/a	n/a	n/a	n/a	7.5	22
Hoffmann-La Roche Inc.					Assay Description Kinase assays were performed using a recombinant human cyclin E-CDK2 complex. The enzyme was assayed with substrate in the presence of 1uM ATP/[gamma...				Bioorg Med Chem Lett 14: 913-7 (2004) Article DOI: 10.1016/j.bmcl.2003.12.009 BindingDB Entry DOI: 10.7270/Q20V8B1V
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 2/G1/S-specific cyclin-E1 (Homo sapiens (Human))	BDBM10118 (7-(2-aminoethoxy)-9-fluoro-5-(1H-pyrrol-2-yl)-2-az...) Show SMILES NCCOc1cc(-c2ccc[nH]2)c2C(=O)Nc3ccc(F)c1c23 Show InChI InChI=1S/C17H14FN3O2/c18-10-3-4-12-16-14(17(22)21-12)9(11-2-1-6-20-11)8-13(15(10)16)23-7-5-19/h1-4,6,8,20H,5,7,19H2,(H,21,22)	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	12	n/a	n/a	n/a	n/a	7.5	22
Hoffmann-La Roche Inc.					Assay Description Kinase assays were performed using a recombinant human cyclin E-CDK2 complex. The enzyme was assayed with substrate in the presence of 1uM ATP/[gamma...				Bioorg Med Chem Lett 13: 2465-8 (2003) Article DOI: 10.1016/s0960-894x(03)00488-8 BindingDB Entry DOI: 10.7270/Q2W37TJG
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 2/G1/S-specific cyclin-E1 (Homo sapiens (Human))	BDBM10122 (7-[(2-aminoethyl)amino]-9-fluoro-5-(1H-pyrrol-2-yl...) Show SMILES NCCNc1cc(-c2ccc[nH]2)c2C(=O)Nc3ccc(F)c1c23 Show InChI InChI=1S/C17H15FN4O/c18-10-3-4-12-16-14(17(23)22-12)9(11-2-1-6-20-11)8-13(15(10)16)21-7-5-19/h1-4,6,8,20-21H,5,7,19H2,(H,22,23)	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	12	n/a	n/a	n/a	n/a	7.5	22
Hoffmann-La Roche Inc.					Assay Description Kinase assays were performed using a recombinant human cyclin E-CDK2 complex. The enzyme was assayed with substrate in the presence of 1uM ATP/[gamma...				Bioorg Med Chem Lett 13: 2465-8 (2003) Article DOI: 10.1016/s0960-894x(03)00488-8 BindingDB Entry DOI: 10.7270/Q2W37TJG
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cyclin-dependent kinase 2/G1/S-specific cyclin-E1 (Homo sapiens (Human))	BDBM10128 (9-fluoro-7-[(2-hydroxyethyl)sulfanyl]-5-(1H-pyrrol...) Show SMILES OCCSc1cc(-c2ccc[nH]2)c2C(=O)Nc3ccc(F)c1c23 Show InChI InChI=1S/C17H13FN2O2S/c18-10-3-4-12-16-14(17(22)20-12)9(11-2-1-5-19-11)8-13(15(10)16)23-7-6-21/h1-5,8,19,21H,6-7H2,(H,20,22)	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	14	n/a	n/a	n/a	n/a	7.5	22
Hoffmann-La Roche Inc.					Assay Description Kinase assays were performed using a recombinant human cyclin E-CDK2 complex. The enzyme was assayed with substrate in the presence of 1uM ATP/[gamma...				Bioorg Med Chem Lett 13: 2465-8 (2003) Article DOI: 10.1016/s0960-894x(03)00488-8 BindingDB Entry DOI: 10.7270/Q2W37TJG
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 2/G1/S-specific cyclin-E1 (Homo sapiens (Human))	BDBM10133 (9-fluoro-7-[(2-hydroxyethane)sulfonyl]-5-(1H-pyrro...) Show SMILES OCCS(=O)(=O)c1cc(-c2ccc[nH]2)c2C(=O)Nc3ccc(F)c1c23 Show InChI InChI=1S/C17H13FN2O4S/c18-10-3-4-12-16-14(17(22)20-12)9(11-2-1-5-19-11)8-13(15(10)16)25(23,24)7-6-21/h1-5,8,19,21H,6-7H2,(H,20,22)	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	15	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc.					Assay Description Kinase assays were performed using a recombinant human cyclin E-CDK2 complex. The enzyme was assayed with substrate in the presence of 1uM ATP/[gamma...				Bioorg Med Chem Lett 13: 2465-8 (2003) Article DOI: 10.1016/s0960-894x(03)00488-8 BindingDB Entry DOI: 10.7270/Q2W37TJG
					More data for this Ligand-Target Pair
Vascular endothelial growth factor receptor 2 (Homo sapiens (Human))	BDBM50363958 (CHEMBL1952211) Show SMILES COc1ccc(cc1)N1Cc2cnc(Nc3ccccc3)nc2N([C@H]2CC[C@H](O)C2)C1=O |r| Show InChI InChI=1S/C24H25N5O3/c1-32-21-11-8-18(9-12-21)28-15-16-14-25-23(26-17-5-3-2-4-6-17)27-22(16)29(24(28)31)19-7-10-20(30)13-19/h2-6,8-9,11-12,14,19-20,30H,7,10,13,15H2,1H3,(H,25,26,27)/t19-,20-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	15	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc. Curated by ChEMBL					Assay Description Inhibition of human recombinant EE-tagged intracellular domain of KDR using biotin-EEEEYFELVAKKKK as substrate by HTRF assay				Bioorg Med Chem 13: 4835-41 (2005) Article DOI: 10.1016/j.bmc.2005.05.012 BindingDB Entry DOI: 10.7270/Q2H41RWS
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 2/G1/S-specific cyclin-E1 (Homo sapiens (Human))	BDBM10115 (9-fluoro-7-methoxy-5-(1H-pyrrol-2-yl)-2-azatricycl...) Show SMILES COc1cc(-c2ccc[nH]2)c2C(=O)Nc3ccc(F)c1c23 Show InChI InChI=1S/C16H11FN2O2/c1-21-12-7-8(10-3-2-6-18-10)13-15-11(19-16(13)20)5-4-9(17)14(12)15/h2-7,18H,1H3,(H,19,20)	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	18	n/a	n/a	n/a	n/a	7.5	22
Hoffmann-La Roche Inc.					Assay Description Kinase assays were performed using a recombinant human cyclin E-CDK2 complex. The enzyme was assayed with substrate in the presence of 1uM ATP/[gamma...				Bioorg Med Chem Lett 13: 2465-8 (2003) Article DOI: 10.1016/s0960-894x(03)00488-8 BindingDB Entry DOI: 10.7270/Q2W37TJG
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 2/G1/S-specific cyclin-E1 (Homo sapiens (Human))	BDBM10107 ((3Z)-4-[(3R,4R)-3-(ethylamino)-4-hydroxypent-1-yn-...) Show SMILES CCN[C@H](C#Cc1c2\C(=C\c3[nH]ccc3OC)C(=O)Nc2ccc1F)[C@@H](C)O |r| Show InChI InChI=1S/C21H22FN3O3/c1-4-23-16(12(2)26)7-5-13-15(22)6-8-17-20(13)14(21(27)25-17)11-18-19(28-3)9-10-24-18/h6,8-12,16,23-24,26H,4H2,1-3H3,(H,25,27)/b14-11-/t12-,16-/m1/s1	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	18	n/a	n/a	n/a	n/a	7.5	22
Hoffmann-La Roche Inc.					Assay Description Kinase assays were performed using a recombinant human cyclin E-CDK2 complex. The enzyme was assayed with substrate in the presence of 1uM ATP/[gamma...				Bioorg Med Chem Lett 14: 913-7 (2004) Article DOI: 10.1016/j.bmcl.2003.12.009 BindingDB Entry DOI: 10.7270/Q20V8B1V
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 2/G1/S-specific cyclin-E1 (Homo sapiens (Human))	BDBM10119 (9-fluoro-7-(3-hydroxypropoxy)-5-(1H-pyrrol-2-yl)-2...) Show SMILES OCCCOc1cc(-c2ccc[nH]2)c2C(=O)Nc3ccc(F)c1c23 Show InChI InChI=1S/C18H15FN2O3/c19-11-4-5-13-17-15(18(23)21-13)10(12-3-1-6-20-12)9-14(16(11)17)24-8-2-7-22/h1,3-6,9,20,22H,2,7-8H2,(H,21,23)	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	18	n/a	n/a	n/a	n/a	7.5	22
Hoffmann-La Roche Inc.					Assay Description Kinase assays were performed using a recombinant human cyclin E-CDK2 complex. The enzyme was assayed with substrate in the presence of 1uM ATP/[gamma...				Bioorg Med Chem Lett 13: 2465-8 (2003) Article DOI: 10.1016/s0960-894x(03)00488-8 BindingDB Entry DOI: 10.7270/Q2W37TJG
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 2/G1/S-specific cyclin-E1 (Homo sapiens (Human))	BDBM10130 (9-fluoro-5-(1H-pyrrol-2-yl)-7-[(2R)-pyrrolidin-2-y...) Show SMILES Fc1ccc2NC(=O)c3c(cc(S[C@@H]4CCCN4)c1c23)-c1ccc[nH]1 |r| Show InChI InChI=1S/C19H16FN3OS/c20-11-5-6-13-18-16(19(24)23-13)10(12-3-1-7-21-12)9-14(17(11)18)25-15-4-2-8-22-15/h1,3,5-7,9,15,21-22H,2,4,8H2,(H,23,24)/t15-/m1/s1	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	18	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc.					Assay Description Kinase assays were performed using a recombinant human cyclin E-CDK2 complex. The enzyme was assayed with substrate in the presence of 1uM ATP/[gamma...				Bioorg Med Chem Lett 13: 2465-8 (2003) Article DOI: 10.1016/s0960-894x(03)00488-8 BindingDB Entry DOI: 10.7270/Q2W37TJG
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 2/G1/S-specific cyclin-E1 (Homo sapiens (Human))	BDBM10096 ((3Z)-5-fluoro-4-[(3R)-3-hydroxybut-1-yn-1-yl]-3-[(...) Show SMILES COc1cc[nH]c1\C=C1/C(=O)Nc2ccc(F)c(C#C[C@@H](C)O)c12 |r| Show InChI InChI=1S/C18H15FN2O3/c1-10(22)3-4-11-13(19)5-6-14-17(11)12(18(23)21-14)9-15-16(24-2)7-8-20-15/h5-10,20,22H,1-2H3,(H,21,23)/b12-9-/t10-/m1/s1	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	21	n/a	n/a	n/a	n/a	7.5	22
Hoffmann-La Roche Inc.					Assay Description Kinase assays were performed using a recombinant human cyclin E-CDK2 complex. The enzyme was assayed with substrate in the presence of 1uM ATP/[gamma...				Bioorg Med Chem Lett 14: 913-7 (2004) Article DOI: 10.1016/j.bmcl.2003.12.009 BindingDB Entry DOI: 10.7270/Q20V8B1V
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 2/G1/S-specific cyclin-E1 (Homo sapiens (Human))	BDBM10103 ((3Z)-4-[(3R)-3-(ethylamino)-4-hydroxybut-1-yn-1-yl...) Show SMILES CCN[C@@H](CO)C#Cc1c2\C(=C\c3[nH]ccc3OC)C(=O)Nc2ccc1F |r| Show InChI InChI=1S/C20H20FN3O3/c1-3-22-12(11-25)4-5-13-15(21)6-7-16-19(13)14(20(26)24-16)10-17-18(27-2)8-9-23-17/h6-10,12,22-23,25H,3,11H2,1-2H3,(H,24,26)/b14-10-/t12-/m1/s1	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	21	n/a	n/a	n/a	n/a	7.5	22
Hoffmann-La Roche Inc.					Assay Description Kinase assays were performed using a recombinant human cyclin E-CDK2 complex. The enzyme was assayed with substrate in the presence of 1uM ATP/[gamma...				Bioorg Med Chem Lett 14: 913-7 (2004) Article DOI: 10.1016/j.bmcl.2003.12.009 BindingDB Entry DOI: 10.7270/Q20V8B1V
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 2/G1/S-specific cyclin-E1 (Homo sapiens (Human))	BDBM10134 (7-[(2-aminoethane)sulfonyl]-9-fluoro-5-(1H-pyrrol-...) Show SMILES NCCS(=O)(=O)c1cc(-c2ccc[nH]2)c2C(=O)Nc3ccc(F)c1c23 Show InChI InChI=1S/C17H14FN3O3S/c18-10-3-4-12-16-14(17(22)21-12)9(11-2-1-6-20-11)8-13(15(10)16)25(23,24)7-5-19/h1-4,6,8,20H,5,7,19H2,(H,21,22)	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	25	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc.					Assay Description Kinase assays were performed using a recombinant human cyclin E-CDK2 complex. The enzyme was assayed with substrate in the presence of 1uM ATP/[gamma...				Bioorg Med Chem Lett 13: 2465-8 (2003) Article DOI: 10.1016/s0960-894x(03)00488-8 BindingDB Entry DOI: 10.7270/Q2W37TJG
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 2/G1/S-specific cyclin-E1 (Homo sapiens (Human))	BDBM10097 ((3Z)-5-fluoro-4-[(3S)-3-hydroxybut-1-yn-1-yl]-3-[(...) Show SMILES COc1cc[nH]c1\C=C1/C(=O)Nc2ccc(F)c(C#C[C@H](C)O)c12 |r| Show InChI InChI=1S/C18H15FN2O3/c1-10(22)3-4-11-13(19)5-6-14-17(11)12(18(23)21-14)9-15-16(24-2)7-8-20-15/h5-10,20,22H,1-2H3,(H,21,23)/b12-9-/t10-/m0/s1	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	26	n/a	n/a	n/a	n/a	7.5	22
Hoffmann-La Roche Inc.					Assay Description Kinase assays were performed using a recombinant human cyclin E-CDK2 complex. The enzyme was assayed with substrate in the presence of 1uM ATP/[gamma...				Bioorg Med Chem Lett 14: 913-7 (2004) Article DOI: 10.1016/j.bmcl.2003.12.009 BindingDB Entry DOI: 10.7270/Q20V8B1V
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 2/G1/S-specific cyclin-E1 (Homo sapiens (Human))	BDBM10132 (7-[(2-aminoethane)sulfinyl]-9-fluoro-5-(1H-pyrrol-...) Show SMILES NCCS(=O)c1cc(-c2ccc[nH]2)c2C(=O)Nc3ccc(F)c1c23 Show InChI InChI=1S/C17H14FN3O2S/c18-10-3-4-12-16-14(17(22)21-12)9(11-2-1-6-20-11)8-13(15(10)16)24(23)7-5-19/h1-4,6,8,20H,5,7,19H2,(H,21,22)	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	28	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc.					Assay Description Kinase assays were performed using a recombinant human cyclin E-CDK2 complex. The enzyme was assayed with substrate in the presence of 1uM ATP/[gamma...				Bioorg Med Chem Lett 13: 2465-8 (2003) Article DOI: 10.1016/s0960-894x(03)00488-8 BindingDB Entry DOI: 10.7270/Q2W37TJG
					More data for this Ligand-Target Pair
Vascular endothelial growth factor receptor 2 (Homo sapiens (Human))	BDBM50363957 (CHEMBL1952210) Show SMILES COc1ccc(cc1)N1Cc2cnc(Nc3ccccc3)nc2N([C@@H]2CC[C@@H](O)C2)C1=O |r| Show InChI InChI=1S/C24H25N5O3/c1-32-21-11-8-18(9-12-21)28-15-16-14-25-23(26-17-5-3-2-4-6-17)27-22(16)29(24(28)31)19-7-10-20(30)13-19/h2-6,8-9,11-12,14,19-20,30H,7,10,13,15H2,1H3,(H,25,26,27)/t19-,20-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	44	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc. Curated by ChEMBL					Assay Description Inhibition of human recombinant EE-tagged intracellular domain of KDR using biotin-EEEEYFELVAKKKK as substrate by HTRF assay				Bioorg Med Chem 13: 4835-41 (2005) Article DOI: 10.1016/j.bmc.2005.05.012 BindingDB Entry DOI: 10.7270/Q2H41RWS
					More data for this Ligand-Target Pair
Vascular endothelial growth factor receptor 2 (Homo sapiens (Human))	BDBM50363957 (CHEMBL1952210) Show SMILES COc1ccc(cc1)N1Cc2cnc(Nc3ccccc3)nc2N([C@@H]2CC[C@@H](O)C2)C1=O |r| Show InChI InChI=1S/C24H25N5O3/c1-32-21-11-8-18(9-12-21)28-15-16-14-25-23(26-17-5-3-2-4-6-17)27-22(16)29(24(28)31)19-7-10-20(30)13-19/h2-6,8-9,11-12,14,19-20,30H,7,10,13,15H2,1H3,(H,25,26,27)/t19-,20-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	44	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc. Curated by ChEMBL					Assay Description Inhibition of human recombinant EE-tagged intracellular domain of KDR using biotin-EEEEYFELVAKKKK as substrate by HTRF assay				Bioorg Med Chem 13: 4835-41 (2005) Article DOI: 10.1016/j.bmc.2005.05.012 BindingDB Entry DOI: 10.7270/Q2H41RWS
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 2/G1/S-specific cyclin-E1 (Homo sapiens (Human))	BDBM10108 (4-alkynyl oxindole 7n | N-[(3R,4R)-1-[(3Z)-5-fluor...) Show SMILES COc1cc[nH]c1\C=C1/C(=O)Nc2ccc(F)c(C#C[C@@H](NS(C)(=O)=O)[C@@H](C)O)c12 |r| Show InChI InChI=1S/C20H20FN3O5S/c1-11(25)15(24-30(3,27)28)6-4-12-14(21)5-7-16-19(12)13(20(26)23-16)10-17-18(29-2)8-9-22-17/h5,7-11,15,22,24-25H,1-3H3,(H,23,26)/b13-10-/t11-,15-/m1/s1	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	45	n/a	n/a	n/a	n/a	7.5	22
Hoffmann-La Roche Inc.					Assay Description Kinase assays were performed using a recombinant human cyclin E-CDK2 complex. The enzyme was assayed with substrate in the presence of 1uM ATP/[gamma...				Bioorg Med Chem Lett 14: 913-7 (2004) Article DOI: 10.1016/j.bmcl.2003.12.009 BindingDB Entry DOI: 10.7270/Q20V8B1V
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 2/G1/S-specific cyclin-E1 (Homo sapiens (Human))	BDBM10123 (7-[(3-aminopropyl)amino]-9-fluoro-5-(1H-pyrrol-2-y...) Show SMILES NCCCNc1cc(-c2ccc[nH]2)c2C(=O)Nc3ccc(F)c1c23 Show InChI InChI=1S/C18H17FN4O/c19-11-4-5-13-17-15(18(24)23-13)10(12-3-1-7-21-12)9-14(16(11)17)22-8-2-6-20/h1,3-5,7,9,21-22H,2,6,8,20H2,(H,23,24)	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	48	n/a	n/a	n/a	n/a	7.5	22
Hoffmann-La Roche Inc.					Assay Description Kinase assays were performed using a recombinant human cyclin E-CDK2 complex. The enzyme was assayed with substrate in the presence of 1uM ATP/[gamma...				Bioorg Med Chem Lett 13: 2465-8 (2003) Article DOI: 10.1016/s0960-894x(03)00488-8 BindingDB Entry DOI: 10.7270/Q2W37TJG
					More data for this Ligand-Target Pair
Vascular endothelial growth factor receptor 2 (Homo sapiens (Human))	BDBM50182212 (7-(4-fluorophenylamino)-1-((1S,3R)-3-hydroxycyclop...) Show SMILES COc1ccc(cc1)N1Cc2cnc(Nc3ccc(F)cc3)nc2N(C2CC[C@@H](O)C2)C1=O Show InChI InChI=1S/C24H24FN5O3/c1-33-21-10-7-18(8-11-21)29-14-15-13-26-23(27-17-4-2-16(25)3-5-17)28-22(15)30(24(29)32)19-6-9-20(31)12-19/h2-5,7-8,10-11,13,19-20,31H,6,9,12,14H2,1H3,(H,26,27,28)/t19?,20-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	50	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc. Curated by ChEMBL					Assay Description Inhibitory activity against recombinant human KDR				Bioorg Med Chem Lett 16: 1950-3 (2006) Article DOI: 10.1016/j.bmcl.2005.12.092 BindingDB Entry DOI: 10.7270/Q2S46SRS
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 2/G1/S-specific cyclin-E1 (Homo sapiens (Human))	BDBM10121 (9-fluoro-7-[(2-hydroxyethyl)amino]-5-(1H-pyrrol-2-...) Show SMILES OCCNc1cc(-c2ccc[nH]2)c2C(=O)Nc3ccc(F)c1c23 Show InChI InChI=1S/C17H14FN3O2/c18-10-3-4-12-16-14(17(23)21-12)9(11-2-1-5-19-11)8-13(15(10)16)20-6-7-22/h1-5,8,19-20,22H,6-7H2,(H,21,23)	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	54	n/a	n/a	n/a	n/a	7.5	22
Hoffmann-La Roche Inc.					Assay Description Kinase assays were performed using a recombinant human cyclin E-CDK2 complex. The enzyme was assayed with substrate in the presence of 1uM ATP/[gamma...				Bioorg Med Chem Lett 13: 2465-8 (2003) Article DOI: 10.1016/s0960-894x(03)00488-8 BindingDB Entry DOI: 10.7270/Q2W37TJG
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 2/G1/S-specific cyclin-E1 (Homo sapiens (Human))	BDBM10117 (9-fluoro-7-(2-hydroxyethoxy)-5-(1H-pyrrol-2-yl)-2-...) Show SMILES OCCOc1cc(-c2ccc[nH]2)c2C(=O)Nc3ccc(F)c1c23 Show InChI InChI=1S/C17H13FN2O3/c18-10-3-4-12-16-14(17(22)20-12)9(11-2-1-5-19-11)8-13(15(10)16)23-7-6-21/h1-5,8,19,21H,6-7H2,(H,20,22)	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	62	n/a	n/a	n/a	n/a	7.5	22
Hoffmann-La Roche Inc.					Assay Description Kinase assays were performed using a recombinant human cyclin E-CDK2 complex. The enzyme was assayed with substrate in the presence of 1uM ATP/[gamma...				Bioorg Med Chem Lett 13: 2465-8 (2003) Article DOI: 10.1016/s0960-894x(03)00488-8 BindingDB Entry DOI: 10.7270/Q2W37TJG
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 2/G1/S-specific cyclin-E1 (Homo sapiens (Human))	BDBM10124 (7-[(2-amino-2-methylpropyl)amino]-9-fluoro-5-(1H-p...) Show SMILES CC(C)(N)CNc1cc(-c2ccc[nH]2)c2C(=O)Nc3ccc(F)c1c23 Show InChI InChI=1S/C19H19FN4O/c1-19(2,21)9-23-14-8-10(12-4-3-7-22-12)15-17-13(24-18(15)25)6-5-11(20)16(14)17/h3-8,22-23H,9,21H2,1-2H3,(H,24,25)	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	65	n/a	n/a	n/a	n/a	7.5	22
Hoffmann-La Roche Inc.					Assay Description Kinase assays were performed using a recombinant human cyclin E-CDK2 complex. The enzyme was assayed with substrate in the presence of 1uM ATP/[gamma...				Bioorg Med Chem Lett 13: 2465-8 (2003) Article DOI: 10.1016/s0960-894x(03)00488-8 BindingDB Entry DOI: 10.7270/Q2W37TJG
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 2/G1/S-specific cyclin-E1 (Homo sapiens (Human))	BDBM10137 (7-ethyl-9-fluoro-5-(1H-pyrrol-2-yl)-2-azatricyclo[...) Show SMILES CCc1cc(-c2ccc[nH]2)c2C(=O)Nc3ccc(F)c1c23 Show InChI InChI=1S/C17H13FN2O/c1-2-9-8-10(12-4-3-7-19-12)15-16-13(20-17(15)21)6-5-11(18)14(9)16/h3-8,19H,2H2,1H3,(H,20,21)	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	72	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc.					Assay Description Kinase assays were performed using a recombinant human cyclin E-CDK2 complex. The enzyme was assayed with substrate in the presence of 1uM ATP/[gamma...				Bioorg Med Chem Lett 13: 2465-8 (2003) Article DOI: 10.1016/s0960-894x(03)00488-8 BindingDB Entry DOI: 10.7270/Q2W37TJG
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 2/G1/S-specific cyclin-E1 (Homo sapiens (Human))	BDBM10116 (7-ethoxy-9-fluoro-5-(1H-pyrrol-2-yl)-2-azatricyclo...) Show SMILES CCOc1cc(-c2ccc[nH]2)c2C(=O)Nc3ccc(F)c1c23 Show InChI InChI=1S/C17H13FN2O2/c1-2-22-13-8-9(11-4-3-7-19-11)14-16-12(20-17(14)21)6-5-10(18)15(13)16/h3-8,19H,2H2,1H3,(H,20,21)	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	77	n/a	n/a	n/a	n/a	7.5	22
Hoffmann-La Roche Inc.					Assay Description Kinase assays were performed using a recombinant human cyclin E-CDK2 complex. The enzyme was assayed with substrate in the presence of 1uM ATP/[gamma...				Bioorg Med Chem Lett 13: 2465-8 (2003) Article DOI: 10.1016/s0960-894x(03)00488-8 BindingDB Entry DOI: 10.7270/Q2W37TJG
					More data for this Ligand-Target Pair
Platelet-derived growth factor receptor alpha/beta (Homo sapiens (Human))	BDBM50182212 (7-(4-fluorophenylamino)-1-((1S,3R)-3-hydroxycyclop...) Show SMILES COc1ccc(cc1)N1Cc2cnc(Nc3ccc(F)cc3)nc2N(C2CC[C@@H](O)C2)C1=O Show InChI InChI=1S/C24H24FN5O3/c1-33-21-10-7-18(8-11-21)29-14-15-13-26-23(27-17-4-2-16(25)3-5-17)28-22(15)30(24(29)32)19-6-9-20(31)12-19/h2-5,7-8,10-11,13,19-20,31H,6,9,12,14H2,1H3,(H,26,27,28)/t19?,20-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	83	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc. Curated by ChEMBL					Assay Description Inhibitory activity against recombinant human PDGFR				Bioorg Med Chem Lett 16: 1950-3 (2006) Article DOI: 10.1016/j.bmcl.2005.12.092 BindingDB Entry DOI: 10.7270/Q2S46SRS
					More data for this Ligand-Target Pair
Fibroblast growth factor receptor 1/2/3/4 (Homo sapiens (Human))	BDBM50182212 (7-(4-fluorophenylamino)-1-((1S,3R)-3-hydroxycyclop...) Show SMILES COc1ccc(cc1)N1Cc2cnc(Nc3ccc(F)cc3)nc2N(C2CC[C@@H](O)C2)C1=O Show InChI InChI=1S/C24H24FN5O3/c1-33-21-10-7-18(8-11-21)29-14-15-13-26-23(27-17-4-2-16(25)3-5-17)28-22(15)30(24(29)32)19-6-9-20(31)12-19/h2-5,7-8,10-11,13,19-20,31H,6,9,12,14H2,1H3,(H,26,27,28)/t19?,20-/m1/s1	PDB UniProtKB/SwissProt antibodypedia antibodypedia antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	92	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc. Curated by ChEMBL					Assay Description Inhibitory activity against recombinant human FGFR				Bioorg Med Chem Lett 16: 1950-3 (2006) Article DOI: 10.1016/j.bmcl.2005.12.092 BindingDB Entry DOI: 10.7270/Q2S46SRS
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 2/G1/S-specific cyclin-E1 (Homo sapiens (Human))	BDBM10104 ((3Z)-5-fluoro-4-[(3R)-4-hydroxy-3-[(2-hydroxyethyl...) Show SMILES COc1cc[nH]c1\C=C1/C(=O)Nc2ccc(F)c(C#C[C@H](CO)NCCO)c12 |r| Show InChI InChI=1S/C20H20FN3O4/c1-28-18-6-7-23-17(18)10-14-19-13(3-2-12(11-26)22-8-9-25)15(21)4-5-16(19)24-20(14)27/h4-7,10,12,22-23,25-26H,8-9,11H2,1H3,(H,24,27)/b14-10-/t12-/m1/s1	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	95	n/a	n/a	n/a	n/a	7.5	22
Hoffmann-La Roche Inc.					Assay Description Kinase assays were performed using a recombinant human cyclin E-CDK2 complex. The enzyme was assayed with substrate in the presence of 1uM ATP/[gamma...				Bioorg Med Chem Lett 14: 913-7 (2004) Article DOI: 10.1016/j.bmcl.2003.12.009 BindingDB Entry DOI: 10.7270/Q20V8B1V
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 2/G1/S-specific cyclin-E1 (Homo sapiens (Human))	BDBM10138 (9-fluoro-7-(2-methylpropyl)-5-(1H-pyrrol-2-yl)-2-a...) Show SMILES CC(C)Cc1cc(-c2ccc[nH]2)c2C(=O)Nc3ccc(F)c1c23 Show InChI InChI=1S/C19H17FN2O/c1-10(2)8-11-9-12(14-4-3-7-21-14)17-18-15(22-19(17)23)6-5-13(20)16(11)18/h3-7,9-10,21H,8H2,1-2H3,(H,22,23)	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	124	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc.					Assay Description Kinase assays were performed using a recombinant human cyclin E-CDK2 complex. The enzyme was assayed with substrate in the presence of 1uM ATP/[gamma...				Bioorg Med Chem Lett 13: 2465-8 (2003) Article DOI: 10.1016/s0960-894x(03)00488-8 BindingDB Entry DOI: 10.7270/Q2W37TJG
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 2/G1/S-specific cyclin-E1 (Homo sapiens (Human))	BDBM10126 (N-(2-{[9-fluoro-3-oxo-5-(1H-pyrrol-2-yl)-2-azatric...) Show SMILES CC(=O)NCCNc1cc(-c2ccc[nH]2)c2C(=O)Nc3ccc(F)c1c23 Show InChI InChI=1S/C19H17FN4O2/c1-10(25)21-7-8-23-15-9-11(13-3-2-6-22-13)16-18-14(24-19(16)26)5-4-12(20)17(15)18/h2-6,9,22-23H,7-8H2,1H3,(H,21,25)(H,24,26)	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	127	n/a	n/a	n/a	n/a	7.5	22
Hoffmann-La Roche Inc.					Assay Description Kinase assays were performed using a recombinant human cyclin E-CDK2 complex. The enzyme was assayed with substrate in the presence of 1uM ATP/[gamma...				Bioorg Med Chem Lett 13: 2465-8 (2003) Article DOI: 10.1016/s0960-894x(03)00488-8 BindingDB Entry DOI: 10.7270/Q2W37TJG
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 2/G1/S-specific cyclin-E1 (Homo sapiens (Human))	BDBM10135 (9-fluoro-5-(1H-pyrrol-2-yl)-2-azatricyclo[6.3.1.0^...) Show SMILES Fc1ccc2NC(=O)c3c(ccc1c23)-c1ccc[nH]1 Show InChI InChI=1S/C15H9FN2O/c16-10-5-6-12-13-8(10)3-4-9(11-2-1-7-17-11)14(13)15(19)18-12/h1-7,17H,(H,18,19)	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	204	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc.					Assay Description Kinase assays were performed using a recombinant human cyclin E-CDK2 complex. The enzyme was assayed with substrate in the presence of 1uM ATP/[gamma...				Bioorg Med Chem Lett 13: 2465-8 (2003) Article DOI: 10.1016/s0960-894x(03)00488-8 BindingDB Entry DOI: 10.7270/Q2W37TJG
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 2/G1/S-specific cyclin-E1 (Homo sapiens (Human))	BDBM10125 (7-{[2-(diethylamino)ethyl]amino}-9-fluoro-5-(1H-py...) Show SMILES CCN(CC)CCNc1cc(-c2ccc[nH]2)c2C(=O)Nc3ccc(F)c1c23 Show InChI InChI=1S/C21H23FN4O/c1-3-26(4-2)11-10-24-17-12-13(15-6-5-9-23-15)18-20-16(25-21(18)27)8-7-14(22)19(17)20/h5-9,12,23-24H,3-4,10-11H2,1-2H3,(H,25,27)	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	294	n/a	n/a	n/a	n/a	7.5	22
Hoffmann-La Roche Inc.					Assay Description Kinase assays were performed using a recombinant human cyclin E-CDK2 complex. The enzyme was assayed with substrate in the presence of 1uM ATP/[gamma...				Bioorg Med Chem Lett 13: 2465-8 (2003) Article DOI: 10.1016/s0960-894x(03)00488-8 BindingDB Entry DOI: 10.7270/Q2W37TJG
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM50363957 (CHEMBL1952210) Show SMILES COc1ccc(cc1)N1Cc2cnc(Nc3ccccc3)nc2N([C@@H]2CC[C@@H](O)C2)C1=O |r| Show InChI InChI=1S/C24H25N5O3/c1-32-21-11-8-18(9-12-21)28-15-16-14-25-23(26-17-5-3-2-4-6-17)27-22(16)29(24(28)31)19-7-10-20(30)13-19/h2-6,8-9,11-12,14,19-20,30H,7,10,13,15H2,1H3,(H,25,26,27)/t19-,20-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	310	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc. Curated by ChEMBL					Assay Description Inhibition of human recombinant His-tagged intracellular domain of EGFR using biotin-EEEEYFELV as substrate by HTRF assay				Bioorg Med Chem 13: 4835-41 (2005) Article DOI: 10.1016/j.bmc.2005.05.012 BindingDB Entry DOI: 10.7270/Q2H41RWS
					More data for this Ligand-Target Pair

Displayed 1 to 50 (of 74 total )  |  Next  |  Last  >>

Jump to: