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BDBM50149195 1-Benzyl-2,3-dihydro-1H-indole-5-carboxylic acid [(S)-1-((S)-2-hydroxy-tetrahydro-furan-3-ylcarbamoyl)-3-methyl-butyl]-amide::CHEMBL333995

SMILES: CC(C)C[C@H](NC(=O)c1ccc2N(Cc3ccccc3)CCc2c1)C(=O)N[C@H]1CCOC1O

InChI Key: InChIKey=BLQKVVSYQJRJSW-PFXBLUCKSA-N

Data: 2 IC50

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   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50149195   
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
Calpain1


(Homo sapiens (Human))
BDBM50149195
PNG
(1-Benzyl-2,3-dihydro-1H-indole-5-carboxylic acid [...)
Show SMILES CC(C)C[C@H](NC(=O)c1ccc2N(Cc3ccccc3)CCc2c1)C(=O)N[C@H]1CCOC1O
Show InChI InChI=1S/C26H33N3O4/c1-17(2)14-22(25(31)27-21-11-13-33-26(21)32)28-24(30)20-8-9-23-19(15-20)10-12-29(23)16-18-6-4-3-5-7-18/h3-9,15,17,21-22,26,32H,10-14,16H2,1-2H3,(H,27,31)(H,28,30)/t21-,22-,26?/m0/s1
PDB
MMDB

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UniProtKB/SwissProt

B.MOAD
DrugBank
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GoogleScholar
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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 20n/an/an/an/an/an/a



Institut Henri Beaufour

Curated by ChEMBL


Assay Description
Inhibitory activity against on human calpain 1


Bioorg Med Chem Lett 14: 3825-8 (2004)


Article DOI: 10.1016/j.bmcl.2004.04.105
BindingDB Entry DOI: 10.7270/Q2NK3DH6
More data for this
Ligand-Target Pair
Calpain1


(Homo sapiens (Human))
BDBM50149195
PNG
(1-Benzyl-2,3-dihydro-1H-indole-5-carboxylic acid [...)
Show SMILES CC(C)C[C@H](NC(=O)c1ccc2N(Cc3ccccc3)CCc2c1)C(=O)N[C@H]1CCOC1O
Show InChI InChI=1S/C26H33N3O4/c1-17(2)14-22(25(31)27-21-11-13-33-26(21)32)28-24(30)20-8-9-23-19(15-20)10-12-29(23)16-18-6-4-3-5-7-18/h3-9,15,17,21-22,26,32H,10-14,16H2,1-2H3,(H,27,31)(H,28,30)/t21-,22-,26?/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a



Institut Henri Beaufour

Curated by ChEMBL


Assay Description
Inhibitory activity against on calpain in C6 glial cells


Bioorg Med Chem Lett 14: 3825-8 (2004)


Article DOI: 10.1016/j.bmcl.2004.04.105
BindingDB Entry DOI: 10.7270/Q2NK3DH6
More data for this
Ligand-Target Pair