Compile Data Set for Download or QSAR

Found 6 hits Enz. Inhib. hit(s) with Target = 'Gamma-secretase subunit PEN-2'   

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
Gamma-secretase subunit PEN-2 (Homo sapiens (Human))	BDBM50143556 ((S)-2-{(S)-2-[2-(3,5-Difluoro-phenyl)-acetylamino]...) Show SMILES C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC(C)(C)C Show InChI InChI=1S/C24H28F2N2O4/c1-15(27-21(29)13-17-10-18(25)14-19(26)11-17)22(30)28-20(23(31)32-24(2,3)4)12-16-8-6-5-7-9-16/h5-11,14-15,20H,12-13H2,1-4H3,(H,27,29)(H,28,30)/t15-,20-/m0/s1	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents	Article PubMed	n/a	n/a	50	n/a	n/a	n/a	n/a	n/a	n/a
University of Tokyo Curated by ChEMBL					Assay Description Inhibitory activity of the compound against gamma-secretase				Bioorg Med Chem Lett 14: 1983-5 (2004) Article DOI: 10.1016/j.bmcl.2004.01.067 BindingDB Entry DOI: 10.7270/Q2R78DPT
					More data for this Ligand-Target Pair
Gamma-secretase subunit PEN-2 (Homo sapiens (Human))	BDBM50100434 (CHEMBL302004 | L-68458 | L-685458 | tert-butyl (2S...) Show SMILES CC(C)C[C@H](NC(=O)[C@@H](C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O Show InChI InChI=1S/C39H52N4O6/c1-26(2)21-33(37(47)41-32(35(40)45)24-29-19-13-8-14-20-29)42-36(46)30(22-27-15-9-6-10-16-27)25-34(44)31(23-28-17-11-7-12-18-28)43-38(48)49-39(3,4)5/h6-20,26,30-34,44H,21-25H2,1-5H3,(H2,40,45)(H,41,47)(H,42,46)(H,43,48)/t30-,31+,32+,33+,34-/m1/s1	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	PDB PubMed	n/a	n/a	300	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Research Laboratories Curated by ChEMBL					Assay Description Inhibitory concentration of the compound against gamma-secretase was determined				Bioorg Med Chem Lett 13: 37-41 (2002) BindingDB Entry DOI: 10.7270/Q2542MZ9
					More data for this Ligand-Target Pair				3D Structure (crystal)
Gamma-secretase subunit PEN-2 (Homo sapiens (Human))	BDBM50369830 (CHEMBL1790471) Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)N[C@@H](C)C(=O)C(F)(F)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@H](C)CC)C(=O)OC Show InChI InChI=1S/C33H57F2N5O9/c1-14-18(7)23(37-27(43)22(17(5)6)40-31(47)49-32(10,11)12)28(44)36-20(9)25(41)33(34,35)30(46)39-21(16(3)4)26(42)38-24(19(8)15-2)29(45)48-13/h16-24H,14-15H2,1-13H3,(H,36,44)(H,37,43)(H,38,42)(H,39,46)(H,40,47)/t18-,19+,20-,21-,22-,23-,24-/m0/s1	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1.30E+4	n/a	n/a	n/a	n/a	n/a	n/a
Harvard Medical School Curated by ChEMBL					Assay Description Inhibition of Amyloid-beta production in APP-transfected cells at level of gamma secretase				J Med Chem 44: 2039-60 (2001) BindingDB Entry DOI: 10.7270/Q27S7PGX
					More data for this Ligand-Target Pair
Gamma-secretase subunit PEN-2 (Homo sapiens (Human))	BDBM50069985 ((S)-4-methyl-2-(3-phenyl-propionylamino)-pentanoic...) Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C=O |r| Show InChI InChI=1S/C26H41N3O5/c1-17(2)12-21(15-30)27-24(31)22(13-18(3)4)28-25(32)23(14-19(5)6)29-26(33)34-16-20-10-8-7-9-11-20/h7-11,15,17-19,21-23H,12-14,16H2,1-6H3,(H,27,31)(H,28,32)(H,29,33)/t21-,22-,23-/m0/s1	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PubMed	n/a	n/a	2.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Harvard Medical School Curated by ChEMBL					Assay Description Inhibition of Amyloid-beta production in APP-transfected cells at level of gamma secretase				J Med Chem 44: 2039-60 (2001) BindingDB Entry DOI: 10.7270/Q27S7PGX
					More data for this Ligand-Target Pair
Gamma-secretase subunit PEN-2 (Homo sapiens (Human))	BDBM50100438 (2-Acetylamino-4-methyl-pentanoic acid [1-(1-formyl...) Show SMILES CCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(C)=O)C=O Show InChI InChI=1S/C19H35N3O4/c1-7-8-15(11-23)21-18(25)17(10-13(4)5)22-19(26)16(9-12(2)3)20-14(6)24/h11-13,15-17H,7-10H2,1-6H3,(H,20,24)(H,21,25)(H,22,26)/t15-,16-,17-/m0/s1	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	2.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Harvard Medical School Curated by ChEMBL					Assay Description Inhibition of Amyloid-beta production in APP-transfected cells at level of gamma secretase				J Med Chem 44: 2039-60 (2001) BindingDB Entry DOI: 10.7270/Q27S7PGX
					More data for this Ligand-Target Pair
Gamma-secretase subunit PEN-2 (Homo sapiens (Human))	BDBM50100435 (CHEMBL305152 | [1-(1-Formyl-butylcarbamoyl)-3-meth...) Show SMILES CCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C=O Show InChI InChI=1S/C19H28N2O4/c1-4-8-16(12-22)20-18(23)17(11-14(2)3)21-19(24)25-13-15-9-6-5-7-10-15/h5-7,9-10,12,14,16-17H,4,8,11,13H2,1-3H3,(H,20,23)(H,21,24)/t16-,17-/m0/s1	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	2.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Harvard Medical School Curated by ChEMBL					Assay Description Inhibition of Amyloid-beta production in APP-transfected cells at level of gamma secretase				J Med Chem 44: 2039-60 (2001) BindingDB Entry DOI: 10.7270/Q27S7PGX
					More data for this Ligand-Target Pair