BindingDB logo
myBDB logout

BDBM36363 CID6851947::PAC-1::US10166229, Example PAC-1

SMILES: Oc1c(CC=C)cccc1\C=N\NC(=O)CN1CCN(Cc2ccccc2)CC1

InChI Key: InChIKey=YQNRVGJCPCNMKT-LFVJCYFKSA-N

Data: 4 EC50

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 = 36363   
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))
BDBM36363
PNG
(CID6851947 | PAC-1 | US10166229, Example PAC-1)
Show SMILES Oc1c(CC=C)cccc1\C=N\NC(=O)CN1CCN(Cc2ccccc2)CC1
Show InChI InChI=1S/C23H28N4O2/c1-2-7-20-10-6-11-21(23(20)29)16-24-25-22(28)18-27-14-12-26(13-15-27)17-19-8-4-3-5-9-19/h2-6,8-11,16,29H,1,7,12-15,17-18H2,(H,25,28)/b24-16+
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
Purchase

PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/an/an/a 220n/an/a7.437



University of Illinois



Assay Description
Procaspase-3 activation assay; activation of procaspase-3 to caspase-3.


Nat Chem Biol 2: 543-50 (2006)


Article DOI: 10.1038/nchembio814
BindingDB Entry DOI: 10.7270/Q25M6426
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM36363
PNG
(CID6851947 | PAC-1 | US10166229, Example PAC-1)
Show SMILES Oc1c(CC=C)cccc1\C=N\NC(=O)CN1CCN(Cc2ccccc2)CC1
Show InChI InChI=1S/C23H28N4O2/c1-2-7-20-10-6-11-21(23(20)29)16-24-25-22(28)18-27-14-12-26(13-15-27)17-19-8-4-3-5-9-19/h2-6,8-11,16,29H,1,7,12-15,17-18H2,(H,25,28)/b24-16+
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
Purchase

PC cid
PC sid
UniChem

Patents


Similars

Article
US Patent
n/an/an/an/a 220n/an/an/an/a



The Board of Trustees of the University of Illinois

US Patent


Assay Description
Procaspase-3 was recombinantly expressed in E. coli with an N-terminal His-6 tag (SEQ ID NO: 29) and purified. Immunoblotting was performed with an a...


US Patent US10166229 (2019)


Article DOI: 10.1016/j.bmcl.2007.07.074
BindingDB Entry DOI: 10.7270/Q24M96M1
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM36363
PNG
(CID6851947 | PAC-1 | US10166229, Example PAC-1)
Show SMILES Oc1c(CC=C)cccc1\C=N\NC(=O)CN1CCN(Cc2ccccc2)CC1
Show InChI InChI=1S/C23H28N4O2/c1-2-7-20-10-6-11-21(23(20)29)16-24-25-22(28)18-27-14-12-26(13-15-27)17-19-8-4-3-5-9-19/h2-6,8-11,16,29H,1,7,12-15,17-18H2,(H,25,28)/b24-16+
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
Purchase

PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/an/an/a 4.08E+3n/an/an/an/a



Key Laboratory of Structure-Based Drug Design and Discovery (Shenyang Pharmaceutical University) Ministry of Education

Curated by ChEMBL


Assay Description
Induction of procaspase 3 activity (unknown origin) using Ac-DEVD-pNa as substrate after 2 hrs


Eur J Med Chem 86: 257-69 (2014)


Article DOI: 10.1016/j.ejmech.2014.08.058
BindingDB Entry DOI: 10.7270/Q2ZC84N9
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (Human))
BDBM36363
PNG
(CID6851947 | PAC-1 | US10166229, Example PAC-1)
Show SMILES Oc1c(CC=C)cccc1\C=N\NC(=O)CN1CCN(Cc2ccccc2)CC1
Show InChI InChI=1S/C23H28N4O2/c1-2-7-20-10-6-11-21(23(20)29)16-24-25-22(28)18-27-14-12-26(13-15-27)17-19-8-4-3-5-9-19/h2-6,8-11,16,29H,1,7,12-15,17-18H2,(H,25,28)/b24-16+
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
Purchase

PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/an/an/a 4.50E+3n/an/a7.437



University of Illinois



Assay Description
Procaspase-7 activation assay; activation of procaspase-7 to caspase-7.


Nat Chem Biol 2: 543-50 (2006)


Article DOI: 10.1038/nchembio814
BindingDB Entry DOI: 10.7270/Q25M6426
More data for this
Ligand-Target Pair