Compile Data Set for Download or QSAR

Found 8 hits Enz. Inhib. hit(s) with all data for entry = 50030619   

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))	BDBM16047 ((4S)-4-[(2S)-2-[(2R,4S,5S)-5-[(2S)-2-[(2S)-2-[(4S)...) Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(O)=O)C(C)C)[C@@H](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 |r| Show InChI InChI=1S/C41H64N8O14/c1-20(2)16-27(46-39(60)28(19-31(43)51)47-40(61)34(21(3)4)49-37(58)25(42)12-14-32(52)53)30(50)17-22(5)35(56)44-23(6)36(57)45-26(13-15-33(54)55)38(59)48-29(41(62)63)18-24-10-8-7-9-11-24/h7-11,20-23,25-30,34,50H,12-19,42H2,1-6H3,(H2,43,51)(H,44,56)(H,45,57)(H,46,60)(H,47,61)(H,48,59)(H,49,58)(H,52,53)(H,54,55)(H,62,63)/t22-,23+,25+,26+,27+,28+,29+,30+,34+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	1.60	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Sharjah Curated by ChEMBL					Assay Description Inhibition of human recombinant BACE1 by FRET assay				J Med Chem 52: 6484-8 (2009) Article DOI: 10.1021/jm9008482 BindingDB Entry DOI: 10.7270/Q2765FC2
					More data for this Ligand-Target Pair				3D Structure (crystal)
Beta-secretase 1 (Homo sapiens (Human))	BDBM50299244 (CHEMBL591428 | N1-((2S,3S)-4-(cyclopropylamino)-3-...) Show SMILES C[C@@H](NC(=O)c1cc(NS(C)(=O)=O)cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CNC1CC1)c1ccc(F)cc1 |r| Show InChI InChI=1S/C30H35FN4O5S/c1-19(21-8-10-24(31)11-9-21)33-29(37)22-15-23(17-26(16-22)35-41(2,39)40)30(38)34-27(14-20-6-4-3-5-7-20)28(36)18-32-25-12-13-25/h3-11,15-17,19,25,27-28,32,35-36H,12-14,18H2,1-2H3,(H,33,37)(H,34,38)/t19-,27+,28+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Sharjah Curated by ChEMBL					Assay Description Inhibition of human recombinant BACE1 by FRET assay				J Med Chem 52: 6484-8 (2009) Article DOI: 10.1021/jm9008482 BindingDB Entry DOI: 10.7270/Q2765FC2
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50299239 (CHEMBL572940 | N-(4-Fluorophenyl)-11-oxo-10,11-dih...) Show SMILES Fc1ccc(NC(=O)c2ccc3c(Nc4ccccc4NC3=O)c2)cc1 Show InChI InChI=1S/C20H14FN3O2/c21-13-6-8-14(9-7-13)22-19(25)12-5-10-15-18(11-12)23-16-3-1-2-4-17(16)24-20(15)26/h1-11,23H,(H,22,25)(H,24,26)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	211	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Sharjah Curated by ChEMBL					Assay Description Inhibition of human recombinant BACE1 by FRET assay				J Med Chem 52: 6484-8 (2009) Article DOI: 10.1021/jm9008482 BindingDB Entry DOI: 10.7270/Q2765FC2
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50299243 (3-(6-Fluoro-1H-benzo[d]imidazol-2-yl)-5H-dibenzo[b...) Show SMILES Fc1ccc2nc(NC(=O)c3ccc4c(Nc5ccccc5NC4=O)c3)[nH]c2c1 Show InChI InChI=1S/C21H14FN5O2/c22-12-6-8-16-18(10-12)26-21(25-16)27-19(28)11-5-7-13-17(9-11)23-14-3-1-2-4-15(14)24-20(13)29/h1-10,23H,(H,24,29)(H2,25,26,27,28)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	244	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Sharjah Curated by ChEMBL					Assay Description Inhibition of human recombinant BACE1 by FRET assay				J Med Chem 52: 6484-8 (2009) Article DOI: 10.1021/jm9008482 BindingDB Entry DOI: 10.7270/Q2765FC2
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50299241 (3-(5-(4-Fluorophenyl)-1H-imidazol-2-yl)-5H dibenzo...) Show SMILES Fc1ccc(cc1)-c1c[nH]c(NC(=O)c2ccc3c(Nc4ccccc4NC3=O)c2)n1 Show InChI InChI=1S/C23H16FN5O2/c24-15-8-5-13(6-9-15)20-12-25-23(28-20)29-21(30)14-7-10-16-19(11-14)26-17-3-1-2-4-18(17)27-22(16)31/h1-12,26H,(H,27,31)(H2,25,28,29,30)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	293	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Sharjah Curated by ChEMBL					Assay Description Inhibition of human recombinant BACE1 by FRET assay				J Med Chem 52: 6484-8 (2009) Article DOI: 10.1021/jm9008482 BindingDB Entry DOI: 10.7270/Q2765FC2
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50299238 (CHEMBL578437 | Methyl 11-Oxo-N-(pyridin-4-yl)-10,1...) Show SMILES O=C(Nc1ccncc1)c1ccc2c(Nc3ccccc3NC2=O)c1 Show InChI InChI=1S/C19H14N4O2/c24-18(21-13-7-9-20-10-8-13)12-5-6-14-17(11-12)22-15-3-1-2-4-16(15)23-19(14)25/h1-11,22H,(H,23,25)(H,20,21,24)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	295	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Sharjah Curated by ChEMBL					Assay Description Inhibition of human recombinant BACE1 by FRET assay				J Med Chem 52: 6484-8 (2009) Article DOI: 10.1021/jm9008482 BindingDB Entry DOI: 10.7270/Q2765FC2
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50299242 (3-(3H-Imidazo[4,5-c]pyridin-2-yl)-5H-dibenzo[b,e][...) Show SMILES O=C(Nc1nc2ccncc2[nH]1)c1ccc2c(Nc3ccccc3NC2=O)c1 Show InChI InChI=1S/C20H14N6O2/c27-18(26-20-24-15-7-8-21-10-17(15)25-20)11-5-6-12-16(9-11)22-13-3-1-2-4-14(13)23-19(12)28/h1-10,22H,(H,23,28)(H2,24,25,26,27)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	309	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Sharjah Curated by ChEMBL					Assay Description Inhibition of human recombinant BACE1 by FRET assay				J Med Chem 52: 6484-8 (2009) Article DOI: 10.1021/jm9008482 BindingDB Entry DOI: 10.7270/Q2765FC2
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50299240 (3-(5-(Pyridin-4-yl)-1H-imidazol-2-yl)-5H dibenzo[b...) Show SMILES O=C(Nc1nc(c[nH]1)-c1ccncc1)c1ccc2c(Nc3ccccc3NC2=O)c1 Show InChI InChI=1S/C22H16N6O2/c29-20(28-22-24-12-19(27-22)13-7-9-23-10-8-13)14-5-6-15-18(11-14)25-16-3-1-2-4-17(16)26-21(15)30/h1-12,25H,(H,26,30)(H2,24,27,28,29)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	348	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Sharjah Curated by ChEMBL					Assay Description Inhibition of human recombinant BACE1 by FRET assay				J Med Chem 52: 6484-8 (2009) Article DOI: 10.1021/jm9008482 BindingDB Entry DOI: 10.7270/Q2765FC2
					More data for this Ligand-Target Pair