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BDBM50179751 (S)-2-((S)-2-(2-(10H-phenothiazin-2-yloxy)acetamido)-3,3-dimethylbutanamido)-N-((3S)-2-hydroxy-tetrahydrofuran-3-yl)-4-methylpentanamide::CHEMBL206126

SMILES: CC(C)C[C@H](NC(=O)[C@@H](NC(=O)COc1ccc2Sc3ccccc3Nc2c1)C(C)(C)C)C(=O)N[C@H]1CCOC1O

InChI Key: InChIKey=ZEPJUNYIGZQROD-YBSOJNAPSA-N

Data: 1 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50179751   
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
Calpain 1/small subunit 1


(Homo sapiens (Human))
BDBM50179751
PNG
((S)-2-((S)-2-(2-(10H-phenothiazin-2-yloxy)acetamid...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)COc1ccc2Sc3ccccc3Nc2c1)C(C)(C)C)C(=O)N[C@H]1CCOC1O
Show InChI InChI=1S/C30H40N4O6S/c1-17(2)14-22(27(36)32-20-12-13-39-29(20)38)33-28(37)26(30(3,4)5)34-25(35)16-40-18-10-11-24-21(15-18)31-19-8-6-7-9-23(19)41-24/h6-11,15,17,20,22,26,29,31,38H,12-14,16H2,1-5H3,(H,32,36)(H,33,37)(H,34,35)/t20-,22-,26+,29?/m0/s1
PDB

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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 354n/an/an/an/an/an/a



Institut Henri Beaufour

Curated by ChEMBL


Assay Description
Inhibition of isolated human calpain1


Bioorg Med Chem Lett 16: 1586-9 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.036
BindingDB Entry DOI: 10.7270/Q2T15367
More data for this
Ligand-Target Pair