Compile Data Set for Download or QSAR

Found 8 hits Enz. Inhib. hit(s) with all data for entry = 50036937   

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
Beta-secretase 1 (Homo sapiens (Human))	BDBM50100439 (4-[2-(5-{2-[2-(2-Amino-3-carboxy-propionylamino)-3...) Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CC(O)=O)C(C)C)C(O)C[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O Show InChI InChI=1S/C40H62N8O14/c1-19(2)14-26(45-38(59)27(18-30(42)50)46-39(60)33(20(3)4)48-36(57)24(41)17-32(53)54)29(49)15-21(5)34(55)43-22(6)35(56)44-25(12-13-31(51)52)37(58)47-28(40(61)62)16-23-10-8-7-9-11-23/h7-11,19-22,24-29,33,49H,12-18,41H2,1-6H3,(H2,42,50)(H,43,55)(H,44,56)(H,45,59)(H,46,60)(H,47,58)(H,48,57)(H,51,52)(H,53,54)(H,61,62)/t21-,22+,24+,25+,26+,27+,28+,29?,33+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Harvard Medical School Curated by ChEMBL					Assay Description Inhibition of human recombinant beta-secretase				J Med Chem 44: 2039-60 (2001) BindingDB Entry DOI: 10.7270/Q27S7PGX
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50100440 (4-(2-{5-[2-(2-Amino-3-methyl-butyrylamino)-3-carba...) Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)C(C)C)C(O)C[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O Show InChI InChI=1S/C36H57N7O11/c1-18(2)14-24(41-34(51)25(17-28(37)45)42-35(52)30(38)19(3)4)27(44)15-20(5)31(48)39-21(6)32(49)40-23(12-13-29(46)47)33(50)43-26(36(53)54)16-22-10-8-7-9-11-22/h7-11,18-21,23-27,30,44H,12-17,38H2,1-6H3,(H2,37,45)(H,39,48)(H,40,49)(H,41,51)(H,42,52)(H,43,50)(H,46,47)(H,53,54)/t20-,21+,23+,24+,25+,26+,27?,30+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	68	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Harvard Medical School Curated by ChEMBL					Assay Description Inhibition of human recombinant beta-secretase				J Med Chem 44: 2039-60 (2001) BindingDB Entry DOI: 10.7270/Q27S7PGX
					More data for this Ligand-Target Pair
Beta-secretase 1/2 (Homo sapiens (Human))	BDBM50100436 (CHEMBL412768 | NH2-Lys-Thr-Glu-Glu-Ile-Ser-Glu-Val...) Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCCN)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O Show InChI InChI=1S/C73H118N16O27/c1-11-37(8)59(88-66(108)45(23-27-56(101)102)79-63(105)43(21-25-54(97)98)81-72(114)60(39(10)91)89-62(104)41(75)19-15-16-28-74)71(113)85-49(33-90)68(110)80-44(22-26-55(99)100)65(107)87-58(36(6)7)70(112)83-47(31-51(76)93)67(109)82-46(29-34(2)3)50(92)32-52(94)86-57(35(4)5)69(111)77-38(9)61(103)78-42(20-24-53(95)96)64(106)84-48(73(115)116)30-40-17-13-12-14-18-40/h12-14,17-18,34-39,41-50,57-60,90-92H,11,15-16,19-33,74-75H2,1-10H3,(H2,76,93)(H,77,111)(H,78,103)(H,79,105)(H,80,110)(H,81,114)(H,82,109)(H,83,112)(H,84,106)(H,85,113)(H,86,94)(H,87,107)(H,88,108)(H,89,104)(H,95,96)(H,97,98)(H,99,100)(H,101,102)(H,115,116)/t37-,38-,39+,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,57-,58-,59-,60-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	PubMed	n/a	n/a	30	n/a	n/a	n/a	n/a	n/a	n/a
Harvard Medical School Curated by ChEMBL					Assay Description In vitro inhibition of beta-secretase was evaluated				J Med Chem 44: 2039-60 (2001) BindingDB Entry DOI: 10.7270/Q27S7PGX
					More data for this Ligand-Target Pair
Beta-secretase 1/2 (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 MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	PubMed	n/a	n/a	300	n/a	n/a	n/a	n/a	n/a	n/a
Harvard Medical School Curated by ChEMBL					Assay Description Inhibition of beta-secretase activity				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))	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))	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
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