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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 504.3
BDBM83967
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 3 hits in this display   
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-9


(Homo sapiens (Human))
BDBM83967
PNG
(4-bromanyl-N-[3-(4-ethylpiperazin-1-yl)-1,4-bis(ox...)
Show SMILES CCN1CCN(CC1)C1=C(NS(=O)(=O)c2ccc(Br)cc2)C(=O)c2ccccc2C1=O |c:9|
Show InChI InChI=1S/C22H22BrN3O4S/c1-2-25-11-13-26(14-12-25)20-19(21(27)17-5-3-4-6-18(17)22(20)28)24-31(29,30)16-9-7-15(23)8-10-16/h3-10,24H,2,11-14H2,1H3
PDB
MMDB

NCI pathway
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KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
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AffyNet 
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PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/a 1.54E+4n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBIMR, San Diego, C...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q25M647F
More data for this
Ligand-Target Pair
Apoptotic protease-activating factor 1


(Homo sapiens (Human))
BDBM83967
PNG
(4-bromanyl-N-[3-(4-ethylpiperazin-1-yl)-1,4-bis(ox...)
Show SMILES CCN1CCN(CC1)C1=C(NS(=O)(=O)c2ccc(Br)cc2)C(=O)c2ccccc2C1=O |c:9|
Show InChI InChI=1S/C22H22BrN3O4S/c1-2-25-11-13-26(14-12-25)20-19(21(27)17-5-3-4-6-18(17)22(20)28)24-31(29,30)16-9-7-15(23)8-10-16/h3-10,24H,2,11-14H2,1H3
PDB
MMDB

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KEGG

UniProtKB/SwissProt

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antibodypedia
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PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/a 2.43E+4n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBIMR, San Diego, C...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2JS9NZB
More data for this
Ligand-Target Pair
Apoptotic protease-activating factor 1


(Homo sapiens (Human))
BDBM83967
PNG
(4-bromanyl-N-[3-(4-ethylpiperazin-1-yl)-1,4-bis(ox...)
Show SMILES CCN1CCN(CC1)C1=C(NS(=O)(=O)c2ccc(Br)cc2)C(=O)c2ccccc2C1=O |c:9|
Show InChI InChI=1S/C22H22BrN3O4S/c1-2-25-11-13-26(14-12-25)20-19(21(27)17-5-3-4-6-18(17)22(20)28)24-31(29,30)16-9-7-15(23)8-10-16/h3-10,24H,2,11-14H2,1H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/a>1.00E+5n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBIMR, San Diego, C...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2F18X8S
More data for this
Ligand-Target Pair