BDBM15799 CHEMBL81671::Macrocyclic BACE inhibitor 1::tert-butyl N-[(1S)-1-{[(1S)-1-{[(2S,3S,5R)-3-hydroxy-5-methyl-5-{[(1S)-2-methyl-1-[(pyridin-4-ylmethyl)carbamoyl]propyl]carbamoyl}-1-phenylpentan-2-yl]carbamoyl}ethyl]carbamoyl}-2-methylpropyl]carbamate

SMILES: CC(C)[C@H](NC(=O)[C@H](C)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)NCc1ccncc1

InChI Key: InChIKey=WWRRFQHCNOJJJP-CUTTXCQYSA-N

Data: 5 IC50

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 5 hits for monomerid = 15799   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Beta-secretase 1 (Homo sapiens (Human))	BDBM15799 (CHEMBL81671 | Macrocyclic BACE inhibitor 1 | tert-...) Show SMILES CC(C)[C@H](NC(=O)[C@H](C)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)NCc1ccncc1 |r| Show InChI InChI=1S/C37H56N6O7/c1-22(2)30(34(47)39-21-27-15-17-38-18-16-27)42-32(45)24(5)19-29(44)28(20-26-13-11-10-12-14-26)41-33(46)25(6)40-35(48)31(23(3)4)43-36(49)50-37(7,8)9/h10-18,22-25,28-31,44H,19-21H2,1-9H3,(H,39,47)(H,40,48)(H,41,46)(H,42,45)(H,43,49)/t24-,25+,28+,29+,30+,31+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	82	n/a	n/a	n/a	n/a	4.6	22
Lilly S.A.					Assay Description The substrate is linked to a fluorescent dye on one end and to a quenching group on its other end. The fluorescence of the substrate is significantly...				Bioorg Med Chem Lett 16: 191-5 (2006) Article DOI: 10.1016/j.bmcl.2005.09.003 BindingDB Entry DOI: 10.7270/Q2FJ2F26
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM15799 (CHEMBL81671 | Macrocyclic BACE inhibitor 1 | tert-...) Show SMILES CC(C)[C@H](NC(=O)[C@H](C)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)NCc1ccncc1 |r| Show InChI InChI=1S/C37H56N6O7/c1-22(2)30(34(47)39-21-27-15-17-38-18-16-27)42-32(45)24(5)19-29(44)28(20-26-13-11-10-12-14-26)41-33(46)25(6)40-35(48)31(23(3)4)43-36(49)50-37(7,8)9/h10-18,22-25,28-31,44H,19-21H2,1-9H3,(H,39,47)(H,40,48)(H,41,46)(H,42,45)(H,43,49)/t24-,25+,28+,29+,30+,31+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	82	n/a	n/a	n/a	n/a	n/a	n/a
Lilly Research Laboratories Curated by ChEMBL					Assay Description In vitro inhibition of Beta-secretase-1 in HEK293 (Human Embryonic Kidney) cell line.				Bioorg Med Chem Lett 14: 239-43 (2003) BindingDB Entry DOI: 10.7270/Q2MW2HP3
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM15799 (CHEMBL81671 | Macrocyclic BACE inhibitor 1 | tert-...) Show SMILES CC(C)[C@H](NC(=O)[C@H](C)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)NCc1ccncc1 |r| Show InChI InChI=1S/C37H56N6O7/c1-22(2)30(34(47)39-21-27-15-17-38-18-16-27)42-32(45)24(5)19-29(44)28(20-26-13-11-10-12-14-26)41-33(46)25(6)40-35(48)31(23(3)4)43-36(49)50-37(7,8)9/h10-18,22-25,28-31,44H,19-21H2,1-9H3,(H,39,47)(H,40,48)(H,41,46)(H,42,45)(H,43,49)/t24-,25+,28+,29+,30+,31+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.10E+3	n/a	n/a	n/a	n/a	n/a	n/a
Universite£ de Sherbrooke Curated by ChEMBL					Assay Description Inhibition of BACE1 by cell based assay				J Med Chem 54: 1961-2004 (2011) Article DOI: 10.1021/jm1012374 BindingDB Entry DOI: 10.7270/Q28C9XDV
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM15799 (CHEMBL81671 | Macrocyclic BACE inhibitor 1 | tert-...) Show SMILES CC(C)[C@H](NC(=O)[C@H](C)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)NCc1ccncc1 |r| Show InChI InChI=1S/C37H56N6O7/c1-22(2)30(34(47)39-21-27-15-17-38-18-16-27)42-32(45)24(5)19-29(44)28(20-26-13-11-10-12-14-26)41-33(46)25(6)40-35(48)31(23(3)4)43-36(49)50-37(7,8)9/h10-18,22-25,28-31,44H,19-21H2,1-9H3,(H,39,47)(H,40,48)(H,41,46)(H,42,45)(H,43,49)/t24-,25+,28+,29+,30+,31+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	82	n/a	n/a	n/a	n/a	n/a	n/a
Universite£ de Sherbrooke Curated by ChEMBL					Assay Description Inhibition of BACE1				J Med Chem 54: 1961-2004 (2011) Article DOI: 10.1021/jm1012374 BindingDB Entry DOI: 10.7270/Q28C9XDV
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM15799 (CHEMBL81671 | Macrocyclic BACE inhibitor 1 | tert-...) Show SMILES CC(C)[C@H](NC(=O)[C@H](C)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)NCc1ccncc1 |r| Show InChI InChI=1S/C37H56N6O7/c1-22(2)30(34(47)39-21-27-15-17-38-18-16-27)42-32(45)24(5)19-29(44)28(20-26-13-11-10-12-14-26)41-33(46)25(6)40-35(48)31(23(3)4)43-36(49)50-37(7,8)9/h10-18,22-25,28-31,44H,19-21H2,1-9H3,(H,39,47)(H,40,48)(H,41,46)(H,42,45)(H,43,49)/t24-,25+,28+,29+,30+,31+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	82	n/a	n/a	n/a	n/a	n/a	n/a
Lilly Research Laboratories Curated by ChEMBL					Assay Description In vitro inhibitory activity against Beta-secretase 1 in human HEK293 cells				Bioorg Med Chem Lett 14: 245-50 (2003) BindingDB Entry DOI: 10.7270/Q2H41S0J
					More data for this Ligand-Target Pair