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BDBM50406634 CHEMBL303315

SMILES: CC(C)CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H]1O[C@@H]1C(=O)Oc1ccc2[nH]cc(CCNC(=O)OC(C)(C)C)c2c1

InChI Key: InChIKey=KYVFJYBUJJRZOW-SDHOMARFSA-N

Data: 2 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50406634   
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
Calpain1/2


(Homo sapiens (Human))
BDBM50406634
PNG
(CHEMBL303315)
Show SMILES CC(C)CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H]1O[C@@H]1C(=O)Oc1ccc2[nH]cc(CCNC(=O)OC(C)(C)C)c2c1
Show InChI InChI=1S/C30H44N4O7/c1-17(2)10-12-31-26(35)23(14-18(3)4)34-27(36)24-25(40-24)28(37)39-20-8-9-22-21(15-20)19(16-33-22)11-13-32-29(38)41-30(5,6)7/h8-9,15-18,23-25,33H,10-14H2,1-7H3,(H,31,35)(H,32,38)(H,34,36)/t23-,24-,25-/m0/s1
PDB
MMDB

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KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 2.00E+3n/an/an/an/an/an/a



State University of New York Health Science Center

Curated by ChEMBL


Assay Description
The calpain inhibitory activity(I 50) was measured as ability to enter the platelet to inhibit calpain after cell lysis(assay 2)


J Med Chem 35: 2048-54 (1992)


Article DOI: 10.1021/jm00089a015
BindingDB Entry DOI: 10.7270/Q27M094H
More data for this
Ligand-Target Pair
Calpain1/2


(Homo sapiens (Human))
BDBM50406634
PNG
(CHEMBL303315)
Show SMILES CC(C)CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H]1O[C@@H]1C(=O)Oc1ccc2[nH]cc(CCNC(=O)OC(C)(C)C)c2c1
Show InChI InChI=1S/C30H44N4O7/c1-17(2)10-12-31-26(35)23(14-18(3)4)34-27(36)24-25(40-24)28(37)39-20-8-9-22-21(15-20)19(16-33-22)11-13-32-29(38)41-30(5,6)7/h8-9,15-18,23-25,33H,10-14H2,1-7H3,(H,31,35)(H,32,38)(H,34,36)/t23-,24-,25-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 2.00E+3n/an/an/an/an/an/a



State University of New York Health Science Center

Curated by ChEMBL


Assay Description
The ability of compound to inhibit calpain in a preparation of lysed platelets was measured with a caseinolytic assay(assay 1)


J Med Chem 35: 2048-54 (1992)


Article DOI: 10.1021/jm00089a015
BindingDB Entry DOI: 10.7270/Q27M094H
More data for this
Ligand-Target Pair