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BDBM50355102 CHEMBL1835325

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)N1CCc2ccc(C)cc2C1C(=O)N[C@H]1CC(=O)OC1O

InChI Key: InChIKey=GOMBZIDDONJWML-QYKDOZOMSA-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 = 50355102   
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-2


(Homo sapiens (Human))
BDBM50355102
PNG
(CHEMBL1835325)
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)N1CCc2ccc(C)cc2C1C(=O)N[C@H]1CC(=O)OC1O |r|
Show InChI InChI=1S/C31H43N5O10/c1-14(2)24(32-17(6)37)28(42)33-20(12-22(38)39)27(41)35-25(15(3)4)30(44)36-10-9-18-8-7-16(5)11-19(18)26(36)29(43)34-21-13-23(40)46-31(21)45/h7-8,11,14-15,20-21,24-26,31,45H,9-10,12-13H2,1-6H3,(H,32,37)(H,33,42)(H,34,43)(H,35,41)(H,38,39)/t20-,21-,24-,25-,26?,31?/m0/s1
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B.MOAD
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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 5.53E+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
Caspase-3


(Homo sapiens (Human))
BDBM50355102
PNG
(CHEMBL1835325)
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)N1CCc2ccc(C)cc2C1C(=O)N[C@H]1CC(=O)OC1O |r|
Show InChI InChI=1S/C31H43N5O10/c1-14(2)24(32-17(6)37)28(42)33-20(12-22(38)39)27(41)35-25(15(3)4)30(44)36-10-9-18-8-7-16(5)11-19(18)26(36)29(43)34-21-13-23(40)46-31(21)45/h7-8,11,14-15,20-21,24-26,31,45H,9-10,12-13H2,1-6H3,(H,32,37)(H,33,42)(H,34,43)(H,35,41)(H,38,39)/t20-,21-,24-,25-,26?,31?/m0/s1
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n/an/a>3.50E+4n/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-2


(Homo sapiens (Human))
BDBM50355102
PNG
(CHEMBL1835325)
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)N1CCc2ccc(C)cc2C1C(=O)N[C@H]1CC(=O)OC1O |r|
Show InChI InChI=1S/C31H43N5O10/c1-14(2)24(32-17(6)37)28(42)33-20(12-22(38)39)27(41)35-25(15(3)4)30(44)36-10-9-18-8-7-16(5)11-19(18)26(36)29(43)34-21-13-23(40)46-31(21)45/h7-8,11,14-15,20-21,24-26,31,45H,9-10,12-13H2,1-6H3,(H,32,37)(H,33,42)(H,34,43)(H,35,41)(H,38,39)/t20-,21-,24-,25-,26?,31?/m0/s1
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n/an/a 60n/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-3


(Homo sapiens (Human))
BDBM50355102
PNG
(CHEMBL1835325)
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)N1CCc2ccc(C)cc2C1C(=O)N[C@H]1CC(=O)OC1O |r|
Show InChI InChI=1S/C31H43N5O10/c1-14(2)24(32-17(6)37)28(42)33-20(12-22(38)39)27(41)35-25(15(3)4)30(44)36-10-9-18-8-7-16(5)11-19(18)26(36)29(43)34-21-13-23(40)46-31(21)45/h7-8,11,14-15,20-21,24-26,31,45H,9-10,12-13H2,1-6H3,(H,32,37)(H,33,42)(H,34,43)(H,35,41)(H,38,39)/t20-,21-,24-,25-,26?,31?/m0/s1
PDB
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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.41E+3n/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