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BDBM50155988 (S)-4-{(S)-2-[(S)-2-((S)-4-{(S)-2-[(S)-2-((S)-2-Amino-4-carboxy-butyrylamino)-3-methyl-butyrylamino]-3-carbamoyl-propionylamino}-2-hydroxy-6-methyl-3-oxo-heptylamino)-propionylamino]-propionylamino}-4-((S)-1-carboxy-2-phenyl-ethylcarbamoyl)-butyric acid::CHEMBL189141

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(=O)C(O)CN[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

InChI Key: InChIKey=MLDXWEALUHVAQJ-OTDTYELYSA-N

Data: 1 KI

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50155988   
Target/Host
(Institution)		LigandTarget/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		pHTemp
°C
Beta-secretase 1


(Homo sapiens (Human))		BDBM50155988
PNG
((S)-4-{(S)-2-[(S)-2-((S)-4-{(S)-2-[(S)-2-((S)-2-Am...)
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(=O)C(O)CN[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/C42H65N9O15/c1-20(2)16-27(48-40(63)28(18-31(44)53)49-41(64)34(21(3)4)51-38(61)25(43)12-14-32(54)55)35(58)30(52)19-45-22(5)36(59)46-23(6)37(60)47-26(13-15-33(56)57)39(62)50-29(42(65)66)17-24-10-8-7-9-11-24/h7-11,20-23,25-30,34,45,52H,12-19,43H2,1-6H3,(H2,44,53)(H,46,59)(H,47,60)(H,48,63)(H,49,64)(H,50,62)(H,51,61)(H,54,55)(H,56,57)(H,65,66)/t22-,23-,25-,26-,27-,28-,29-,30?,34-/m0/s1
PDB
MMDB

KEGG

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UniProtKB/TrEMBL

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Similars
Article
PubMed
 1.60n/an/an/an/an/an/an/an/a



University of Zürich

Curated by ChEMBL


Assay Description
Binding affinity towards Beta-secretase determined using continuum electrostatics solvation

J Med Chem 47: 5791-7 (2004)


Article DOI: 10.1021/jm049726m
BindingDB Entry DOI: 10.7270/Q2NG4Q3W
More data for this
Ligand-Target Pair