new BindingDB logo
myBDB logout

BDBM61243 3-[[(E)-3-[4-(4-chlorobenzyl)oxy-3-methoxy-phenyl]-2-cyano-acryloyl]amino]benzoic acid::3-[[(E)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxy-phenyl]-2-cyano-prop-2-enoyl]amino]benzoic acid::3-[[(E)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyano-1-oxoprop-2-enyl]amino]benzoic acid::3-[[(E)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid::MLS001172702::SMR000591281::cid_1516221

SMILES: COc1cc(\C=C(/C#N)C(=O)Nc2cccc(c2)C(O)=O)ccc1OCc1ccc(Cl)cc1

InChI Key: InChIKey=LRGZDVZRQLEOKY-YBFXNURJSA-N

Data: 8 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 8 hits for monomerid = 61243   
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
ubiquitin-conjugating enzyme E2I


(Homo sapiens (Human))
BDBM61243
PNG
(3-[[(E)-3-[4-(4-chlorobenzyl)oxy-3-methoxy-phenyl]...)
Show SMILES COc1cc(\C=C(/C#N)C(=O)Nc2cccc(c2)C(O)=O)ccc1OCc1ccc(Cl)cc1
Show InChI InChI=1S/C25H19ClN2O5/c1-32-23-12-17(7-10-22(23)33-15-16-5-8-20(26)9-6-16)11-19(14-27)24(29)28-21-4-2-3-18(13-21)25(30)31/h2-13H,15H2,1H3,(H,28,29)(H,30,31)/b19-11+
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem
Article
PCBioAssay
n/an/a 3.61E+3n/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 (SBMRI, San Diego, C...


PubChem Bioassay (2010)


Article DOI: 10.1021/cb4002602
BindingDB Entry DOI: 10.7270/Q2V986G8
More data for this
Ligand-Target Pair
SUMO1 activating enzyme subunit 1


(Homo sapiens (Human))
BDBM61243
PNG
(3-[[(E)-3-[4-(4-chlorobenzyl)oxy-3-methoxy-phenyl]...)
Show SMILES COc1cc(\C=C(/C#N)C(=O)Nc2cccc(c2)C(O)=O)ccc1OCc1ccc(Cl)cc1
Show InChI InChI=1S/C25H19ClN2O5/c1-32-23-12-17(7-10-22(23)33-15-16-5-8-20(26)9-6-16)11-19(14-27)24(29)28-21-4-2-3-18(13-21)25(30)31/h2-13H,15H2,1H3,(H,28,29)(H,30,31)/b19-11+
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem
Article
PCBioAssay
n/an/a 1.75E+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 (SBMRI, San Diego, C...


PubChem Bioassay (2010)


Article DOI: 10.1016/j.bioorg.2013.11.005
BindingDB Entry DOI: 10.7270/Q2BP0175
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 22


(Homo sapiens (Human))
BDBM61243
PNG
(3-[[(E)-3-[4-(4-chlorobenzyl)oxy-3-methoxy-phenyl]...)
Show SMILES COc1cc(\C=C(/C#N)C(=O)Nc2cccc(c2)C(O)=O)ccc1OCc1ccc(Cl)cc1
Show InChI InChI=1S/C25H19ClN2O5/c1-32-23-12-17(7-10-22(23)33-15-16-5-8-20(26)9-6-16)11-19(14-27)24(29)28-21-4-2-3-18(13-21)25(30)31/h2-13H,15H2,1H3,(H,28,29)(H,30,31)/b19-11+
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem
PCBioAssay
n/an/a 6.89E+3n/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(SBMRI, San Diego, CA...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2B56H6M
More data for this
Ligand-Target Pair
tyrosine-protein phosphatase non-receptor type 12 isoform 2


(Homo sapiens (Human))
BDBM61243
PNG
(3-[[(E)-3-[4-(4-chlorobenzyl)oxy-3-methoxy-phenyl]...)
Show SMILES COc1cc(\C=C(/C#N)C(=O)Nc2cccc(c2)C(O)=O)ccc1OCc1ccc(Cl)cc1
Show InChI InChI=1S/C25H19ClN2O5/c1-32-23-12-17(7-10-22(23)33-15-16-5-8-20(26)9-6-16)11-19(14-27)24(29)28-21-4-2-3-18(13-21)25(30)31/h2-13H,15H2,1H3,(H,28,29)(H,30,31)/b19-11+
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem
PCBioAssay
n/an/a 2.60E+3n/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 (SBMRI, San Diego, C...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q28G8J5T
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 22


(Homo sapiens (Human))
BDBM61243
PNG
(3-[[(E)-3-[4-(4-chlorobenzyl)oxy-3-methoxy-phenyl]...)
Show SMILES COc1cc(\C=C(/C#N)C(=O)Nc2cccc(c2)C(O)=O)ccc1OCc1ccc(Cl)cc1
Show InChI InChI=1S/C25H19ClN2O5/c1-32-23-12-17(7-10-22(23)33-15-16-5-8-20(26)9-6-16)11-19(14-27)24(29)28-21-4-2-3-18(13-21)25(30)31/h2-13H,15H2,1H3,(H,28,29)(H,30,31)/b19-11+
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem
PCBioAssay
n/an/a 2.60E+3n/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 (SBMRI, San Diego, C...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2QZ28FP
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 22


(Homo sapiens (Human))
BDBM61243
PNG
(3-[[(E)-3-[4-(4-chlorobenzyl)oxy-3-methoxy-phenyl]...)
Show SMILES COc1cc(\C=C(/C#N)C(=O)Nc2cccc(c2)C(O)=O)ccc1OCc1ccc(Cl)cc1
Show InChI InChI=1S/C25H19ClN2O5/c1-32-23-12-17(7-10-22(23)33-15-16-5-8-20(26)9-6-16)11-19(14-27)24(29)28-21-4-2-3-18(13-21)25(30)31/h2-13H,15H2,1H3,(H,28,29)(H,30,31)/b19-11+
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem
PCBioAssay
n/an/a 6.59E+3n/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(SBMRI, San Diego, CA...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2M9073J
More data for this
Ligand-Target Pair
Hematopoietic protein-tyrosine phosphatase (HEPTP)


(Homo sapiens (Human))
BDBM61243
PNG
(3-[[(E)-3-[4-(4-chlorobenzyl)oxy-3-methoxy-phenyl]...)
Show SMILES COc1cc(\C=C(/C#N)C(=O)Nc2cccc(c2)C(O)=O)ccc1OCc1ccc(Cl)cc1
Show InChI InChI=1S/C25H19ClN2O5/c1-32-23-12-17(7-10-22(23)33-15-16-5-8-20(26)9-6-16)11-19(14-27)24(29)28-21-4-2-3-18(13-21)25(30)31/h2-13H,15H2,1H3,(H,28,29)(H,30,31)/b19-11+
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem
PCBioAssay
n/an/a 557n/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 (SBMRI, San Diego, C...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2BR8QNJ
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 22


(Homo sapiens (Human))
BDBM61243
PNG
(3-[[(E)-3-[4-(4-chlorobenzyl)oxy-3-methoxy-phenyl]...)
Show SMILES COc1cc(\C=C(/C#N)C(=O)Nc2cccc(c2)C(O)=O)ccc1OCc1ccc(Cl)cc1
Show InChI InChI=1S/C25H19ClN2O5/c1-32-23-12-17(7-10-22(23)33-15-16-5-8-20(26)9-6-16)11-19(14-27)24(29)28-21-4-2-3-18(13-21)25(30)31/h2-13H,15H2,1H3,(H,28,29)(H,30,31)/b19-11+
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem
PCBioAssay
n/an/a 4.78E+3n/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 (SBMRI, San Diego, C...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q26H4FVR
More data for this
Ligand-Target Pair