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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Caspase-3' and Ligand = 'BDBM50355111'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Caspase-3


(Homo sapiens (Human))
BDBM50355111
PNG
(CHEMBL1835210)
Show SMILES CC(C)[C@H](NC(C)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H]1CC(=O)OC1O |r|
Show InChI InChI=1S/C25H39N5O10/c1-11(2)19(26-13(5)31)23(37)27-14(9-17(32)33)21(35)29-20(12(3)4)24(38)30-8-6-7-16(30)22(36)28-15-10-18(34)40-25(15)39/h11-12,14-16,19-20,25,39H,6-10H2,1-5H3,(H,26,31)(H,27,37)(H,28,36)(H,29,35)(H,32,33)/t14-,15-,16-,19-,20-,25?/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 12n/an/an/an/an/an/a



CHDI Management, Inc.

Curated by ChEMBL


Assay Description
Inhibition of C-terminal histidine-tagged caspase-3 using Ac-DEVD-AMC coumarin-120 as substrate after 20 mins by fluorometric analysis


Bioorg Med Chem 19: 5833-51 (2011)


Article DOI: 10.1016/j.bmc.2011.08.020
BindingDB Entry DOI: 10.7270/Q20V8D6X
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM50355111
PNG
(CHEMBL1835210)
Show SMILES CC(C)[C@H](NC(C)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H]1CC(=O)OC1O |r|
Show InChI InChI=1S/C25H39N5O10/c1-11(2)19(26-13(5)31)23(37)27-14(9-17(32)33)21(35)29-20(12(3)4)24(38)30-8-6-7-16(30)22(36)28-15-10-18(34)40-25(15)39/h11-12,14-16,19-20,25,39H,6-10H2,1-5H3,(H,26,31)(H,27,37)(H,28,36)(H,29,35)(H,32,33)/t14-,15-,16-,19-,20-,25?/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 92n/an/an/an/an/an/a



CHDI Management, Inc.

Curated by ChEMBL


Assay Description
Inhibition of C-terminal FLAG-tagged human caspase-3 expressed in HEK293 T17 cells using Ac-DEVD-AMC coumarin-120 as substrate pre-incubated for 2 hr...


Bioorg Med Chem 19: 5833-51 (2011)


Article DOI: 10.1016/j.bmc.2011.08.020
BindingDB Entry DOI: 10.7270/Q20V8D6X
More data for this
Ligand-Target Pair