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BDBM50361186 CHEMBL4161264

SMILES: CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](OC(=O)[C@@H](O)C(C)C)[C@@H](C)CC)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)OC

InChI Key: InChIKey=XLJBQXZXIWSYHO-FSWQITBWSA-N

Data: 1 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 1 hit for monomerid = 50361186   
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
Cathepsin D


(Homo sapiens (Human))		BDBM50361186
PNG
(CHEMBL4161264)
Show SMILES CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](OC(=O)[C@@H](O)C(C)C)[C@@H](C)CC)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)OC |r|
Show InChI InChI=1S/C44H71N5O11/c1-12-27(7)36(47-35(51)24-34(50)31(22-25(3)4)46-40(54)38(28(8)13-2)60-44(58)37(52)26(5)6)39(53)45-29(9)41(55)48(10)33(23-30-18-15-14-16-19-30)42(56)49-21-17-20-32(49)43(57)59-11/h14-16,18-19,25-29,31-34,36-38,50,52H,12-13,17,20-24H2,1-11H3,(H,45,53)(H,46,54)(H,47,51)/t27-,28-,29-,31-,32-,33+,34-,36-,37-,38+/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 270n/an/an/an/an/an/a



Keio University

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin D using GKPILFFRLK(DNP)-D-RNH2) labeled MCA as substrate preincubated for 10 mins followed by substrate addition measur...

J Nat Prod 81: 1673-1681 (2018)


Article DOI: 10.1021/acs.jnatprod.8b00417
BindingDB Entry DOI: 10.7270/Q2MW2KQC
More data for this
Ligand-Target Pair