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BDBM50100439 4-[2-(5-{2-[2-(2-Amino-3-carboxy-propionylamino)-3-methyl-butyrylamino]-3-carbamoyl-propionylamino}-4-hydroxy-2,7-dimethyl-octanoylamino)-propionylamino]-4-(1-carboxy-2-phenyl-ethylcarbamoyl)-butyric acid::CHEMBL66035

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

InChI Key: InChIKey=PBMVKEBRLNKLLP-PZRHPGHSSA-N

Data: 1 KI

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50100439   
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))		BDBM50100439
PNG
(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
UniProtKB/TrEMBL

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antibodypedia
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CHEMBL
PC cid
PC sid
UniChem

Similars
PubMed
 10n/an/an/an/an/an/an/an/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