new BindingDB logo
myBDB logout

BDBM50355112 CHEMBL1835211

SMILES: CO[C@H]1CCN([C@@H]1C(=O)N[C@H]1CC(=O)OC1O)C(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](NC(C)=O)C(C)C)C(C)C

InChI Key: InChIKey=QFXLEUGCVOVRCD-XUJVPBNCSA-N

Data: 4 IC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 50355112   
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
Caspase-3


(Homo sapiens (Human))
BDBM50355112
PNG
(CHEMBL1835211)
Show SMILES CO[C@H]1CCN([C@@H]1C(=O)N[C@H]1CC(=O)OC1O)C(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](NC(C)=O)C(C)C)C(C)C |r|
Show InChI InChI=1S/C26H41N5O11/c1-11(2)19(27-13(5)32)23(37)28-14(9-17(33)34)22(36)30-20(12(3)4)25(39)31-8-7-16(41-6)21(31)24(38)29-15-10-18(35)42-26(15)40/h11-12,14-16,19-21,26,40H,7-10H2,1-6H3,(H,27,32)(H,28,37)(H,29,38)(H,30,36)(H,33,34)/t14-,15-,16-,19-,20-,21-,26?/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 965n/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
Caspase-3


(Homo sapiens (Human))
BDBM50355112
PNG
(CHEMBL1835211)
Show SMILES CO[C@H]1CCN([C@@H]1C(=O)N[C@H]1CC(=O)OC1O)C(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](NC(C)=O)C(C)C)C(C)C |r|
Show InChI InChI=1S/C26H41N5O11/c1-11(2)19(27-13(5)32)23(37)28-14(9-17(33)34)22(36)30-20(12(3)4)25(39)31-8-7-16(41-6)21(31)24(38)29-15-10-18(35)42-26(15)40/h11-12,14-16,19-21,26,40H,7-10H2,1-6H3,(H,27,32)(H,28,37)(H,29,38)(H,30,36)(H,33,34)/t14-,15-,16-,19-,20-,21-,26?/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 59n/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-2


(Homo sapiens (Human))
BDBM50355112
PNG
(CHEMBL1835211)
Show SMILES CO[C@H]1CCN([C@@H]1C(=O)N[C@H]1CC(=O)OC1O)C(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](NC(C)=O)C(C)C)C(C)C |r|
Show InChI InChI=1S/C26H41N5O11/c1-11(2)19(27-13(5)32)23(37)28-14(9-17(33)34)22(36)30-20(12(3)4)25(39)31-8-7-16(41-6)21(31)24(38)29-15-10-18(35)42-26(15)40/h11-12,14-16,19-21,26,40H,7-10H2,1-6H3,(H,27,32)(H,28,37)(H,29,38)(H,30,36)(H,33,34)/t14-,15-,16-,19-,20-,21-,26?/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 108n/an/an/an/an/an/a



CHDI Management, Inc.

Curated by ChEMBL


Assay Description
Inhibition of caspase-2 (amino acids 170 to 452) using Ac-VDVAD-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-2


(Homo sapiens (Human))
BDBM50355112
PNG
(CHEMBL1835211)
Show SMILES CO[C@H]1CCN([C@@H]1C(=O)N[C@H]1CC(=O)OC1O)C(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](NC(C)=O)C(C)C)C(C)C |r|
Show InChI InChI=1S/C26H41N5O11/c1-11(2)19(27-13(5)32)23(37)28-14(9-17(33)34)22(36)30-20(12(3)4)25(39)31-8-7-16(41-6)21(31)24(38)29-15-10-18(35)42-26(15)40/h11-12,14-16,19-21,26,40H,7-10H2,1-6H3,(H,27,32)(H,28,37)(H,29,38)(H,30,36)(H,33,34)/t14-,15-,16-,19-,20-,21-,26?/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.94E+3n/an/an/an/an/an/a



CHDI Management, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human Myc-DDK tagged caspase-2 expressed in HEK293 T17 cells using Ac-VDVAD-AMC coumarin-120 as substrate pre-incubated for 2 hrs measu...


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