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BDBM50179738 CHEMBL203244::N-((S)-1-((S)-1-((3S)-2-hydroxy-tetrahydrofuran-3-ylamino)-4-methyl-1-oxopentan-2-ylamino)-4-methyl-1-oxopentan-2-yl)-10H-phenothiazine-2-carboxamide

SMILES: CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)c1ccc2Sc3ccccc3Nc2c1)C(=O)N[C@H]1CCOC1O

InChI Key: InChIKey=OIXYHRZFKWJACP-SFGTWLEPSA-N

Data: 1 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50179738   
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))
BDBM50179738
PNG
(CHEMBL203244 | N-((S)-1-((S)-1-((3S)-2-hydroxy-tet...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)c1ccc2Sc3ccccc3Nc2c1)C(=O)N[C@H]1CCOC1O
Show InChI InChI=1S/C29H38N4O5S/c1-16(2)13-22(28(36)33-23(14-17(3)4)27(35)31-20-11-12-38-29(20)37)32-26(34)18-9-10-25-21(15-18)30-19-7-5-6-8-24(19)39-25/h5-10,15-17,20,22-23,29-30,37H,11-14H2,1-4H3,(H,31,35)(H,32,34)(H,33,36)/t20-,22-,23-,29?/m0/s1
PDB

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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 85.5n/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