BDBM50094978 CHEMBL3589001

SMILES: CC(C)C[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(O)=O)NC(C)=O)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(O)=O)C(N)=O

InChI Key: InChIKey=NEPHUDYRMYLGFC-DBXJSOEISA-N

Data: 2 KI

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 2 hits for monomerid = 50094978   

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))	BDBM50094978 (CHEMBL3589001) Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(O)=O)NC(C)=O)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(O)=O)C(N)=O |r| Show InChI InChI=1S/C62H91N11O21/c1-30(2)23-41(67-61(93)46(29-51(83)84)71-59(91)43(24-31(3)4)69-56(88)39(65-35(9)74)19-21-48(77)78)47(76)25-33(7)54(86)73-52(32(5)6)62(94)72-45(26-36-13-11-10-12-14-36)60(92)70-44(27-37-15-17-38(75)18-16-37)58(90)64-34(8)55(87)66-40(20-22-49(79)80)57(89)68-42(53(63)85)28-50(81)82/h10-18,30-34,39-47,52,75-76H,19-29H2,1-9H3,(H2,63,85)(H,64,90)(H,65,74)(H,66,87)(H,67,93)(H,68,89)(H,69,88)(H,70,92)(H,71,91)(H,72,94)(H,73,86)(H,77,78)(H,79,80)(H,81,82)(H,83,84)/t33-,34+,39+,40+,41+,42+,43+,44+,45+,46+,47+,52+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Instituto de Biologia Experimental e Tecnol£gica Curated by ChEMBL					Assay Description Inhibition of human recombinant BACE1 using Mca-SEVNLDAEFK-DNP substrate assessed as substrate hydrolysis after 2 hrs by HPLC-FLU analysis				J Med Chem 58: 5408-18 (2015) Article DOI: 10.1021/acs.jmedchem.5b00658 BindingDB Entry DOI: 10.7270/Q2HX1FDQ
					More data for this Ligand-Target Pair
Beta-secretase 2 (Homo sapiens (Human))	BDBM50094978 (CHEMBL3589001) Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(O)=O)NC(C)=O)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(O)=O)C(N)=O |r| Show InChI InChI=1S/C62H91N11O21/c1-30(2)23-41(67-61(93)46(29-51(83)84)71-59(91)43(24-31(3)4)69-56(88)39(65-35(9)74)19-21-48(77)78)47(76)25-33(7)54(86)73-52(32(5)6)62(94)72-45(26-36-13-11-10-12-14-36)60(92)70-44(27-37-15-17-38(75)18-16-37)58(90)64-34(8)55(87)66-40(20-22-49(79)80)57(89)68-42(53(63)85)28-50(81)82/h10-18,30-34,39-47,52,75-76H,19-29H2,1-9H3,(H2,63,85)(H,64,90)(H,65,74)(H,66,87)(H,67,93)(H,68,89)(H,69,88)(H,70,92)(H,71,91)(H,72,94)(H,73,86)(H,77,78)(H,79,80)(H,81,82)(H,83,84)/t33-,34+,39+,40+,41+,42+,43+,44+,45+,46+,47+,52+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	18	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Instituto de Biologia Experimental e Tecnol£gica Curated by ChEMBL					Assay Description Apparent inhibition of human recombinant BACE2 using Mca-SEVNLDAEFK-DNP substrate assessed as substrate hydrolysis after 1 hr by HPLC-FLU analysis				J Med Chem 58: 5408-18 (2015) Article DOI: 10.1021/acs.jmedchem.5b00658 BindingDB Entry DOI: 10.7270/Q2HX1FDQ
					More data for this Ligand-Target Pair