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BDBM50441779 CHEMBL2436030

SMILES: OC(=O)c1cccc(NC(=O)c2nc(sc2-c2ccccc2)[C@H](Cc2ccc(OCc3ccccc3)cc2)NC(=O)C2CCCCC2)c1

InChI Key: InChIKey=RXDVRRLCEKEDMY-XIFFEERXSA-N

Data: 6 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 6 hits for monomerid = 50441779   
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
Receptor-type tyrosine-protein phosphatase F (LAR)


(Homo sapiens (Human))
BDBM50441779
PNG
(CHEMBL2436030)
Show SMILES OC(=O)c1cccc(NC(=O)c2nc(sc2-c2ccccc2)[C@H](Cc2ccc(OCc3ccccc3)cc2)NC(=O)C2CCCCC2)c1 |r|
Show InChI InChI=1S/C39H37N3O5S/c43-36(29-15-8-3-9-16-29)41-33(23-26-19-21-32(22-20-26)47-25-27-11-4-1-5-12-27)38-42-34(35(48-38)28-13-6-2-7-14-28)37(44)40-31-18-10-17-30(24-31)39(45)46/h1-2,4-7,10-14,17-22,24,29,33H,3,8-9,15-16,23,25H2,(H,40,44)(H,41,43)(H,45,46)/t33-/m0/s1
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Article
PubMed
n/an/a>2.00E+4n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of LAR (unknown origin)


Eur J Med Chem 69: 399-412 (2013)


Article DOI: 10.1016/j.ejmech.2013.09.017
BindingDB Entry DOI: 10.7270/Q2VM4DP1
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 11


(Homo sapiens (Human))
BDBM50441779
PNG
(CHEMBL2436030)
Show SMILES OC(=O)c1cccc(NC(=O)c2nc(sc2-c2ccccc2)[C@H](Cc2ccc(OCc3ccccc3)cc2)NC(=O)C2CCCCC2)c1 |r|
Show InChI InChI=1S/C39H37N3O5S/c43-36(29-15-8-3-9-16-29)41-33(23-26-19-21-32(22-20-26)47-25-27-11-4-1-5-12-27)38-42-34(35(48-38)28-13-6-2-7-14-28)37(44)40-31-18-10-17-30(24-31)39(45)46/h1-2,4-7,10-14,17-22,24,29,33H,3,8-9,15-16,23,25H2,(H,40,44)(H,41,43)(H,45,46)/t33-/m0/s1
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Article
PubMed
n/an/a 1.17E+4n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of SHP-2 (unknown origin)


Eur J Med Chem 69: 399-412 (2013)


Article DOI: 10.1016/j.ejmech.2013.09.017
BindingDB Entry DOI: 10.7270/Q2VM4DP1
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50441779
PNG
(CHEMBL2436030)
Show SMILES OC(=O)c1cccc(NC(=O)c2nc(sc2-c2ccccc2)[C@H](Cc2ccc(OCc3ccccc3)cc2)NC(=O)C2CCCCC2)c1 |r|
Show InChI InChI=1S/C39H37N3O5S/c43-36(29-15-8-3-9-16-29)41-33(23-26-19-21-32(22-20-26)47-25-27-11-4-1-5-12-27)38-42-34(35(48-38)28-13-6-2-7-14-28)37(44)40-31-18-10-17-30(24-31)39(45)46/h1-2,4-7,10-14,17-22,24,29,33H,3,8-9,15-16,23,25H2,(H,40,44)(H,41,43)(H,45,46)/t33-/m0/s1
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Article
PubMed
n/an/a 1.17E+3n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged PTP1B (unknown origin) using pNPP as substrate measured for 2 mins by colorimetric analysis


Eur J Med Chem 69: 399-412 (2013)


Article DOI: 10.1016/j.ejmech.2013.09.017
BindingDB Entry DOI: 10.7270/Q2VM4DP1
More data for this
Ligand-Target Pair
Dual specificity phosphatase Cdc25B


(Homo sapiens (Human))
BDBM50441779
PNG
(CHEMBL2436030)
Show SMILES OC(=O)c1cccc(NC(=O)c2nc(sc2-c2ccccc2)[C@H](Cc2ccc(OCc3ccccc3)cc2)NC(=O)C2CCCCC2)c1 |r|
Show InChI InChI=1S/C39H37N3O5S/c43-36(29-15-8-3-9-16-29)41-33(23-26-19-21-32(22-20-26)47-25-27-11-4-1-5-12-27)38-42-34(35(48-38)28-13-6-2-7-14-28)37(44)40-31-18-10-17-30(24-31)39(45)46/h1-2,4-7,10-14,17-22,24,29,33H,3,8-9,15-16,23,25H2,(H,40,44)(H,41,43)(H,45,46)/t33-/m0/s1
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Article
PubMed
n/an/a 2.51E+3n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of CDC25B (unknown origin)


Eur J Med Chem 69: 399-412 (2013)


Article DOI: 10.1016/j.ejmech.2013.09.017
BindingDB Entry DOI: 10.7270/Q2VM4DP1
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 2


(Homo sapiens (Human))
BDBM50441779
PNG
(CHEMBL2436030)
Show SMILES OC(=O)c1cccc(NC(=O)c2nc(sc2-c2ccccc2)[C@H](Cc2ccc(OCc3ccccc3)cc2)NC(=O)C2CCCCC2)c1 |r|
Show InChI InChI=1S/C39H37N3O5S/c43-36(29-15-8-3-9-16-29)41-33(23-26-19-21-32(22-20-26)47-25-27-11-4-1-5-12-27)38-42-34(35(48-38)28-13-6-2-7-14-28)37(44)40-31-18-10-17-30(24-31)39(45)46/h1-2,4-7,10-14,17-22,24,29,33H,3,8-9,15-16,23,25H2,(H,40,44)(H,41,43)(H,45,46)/t33-/m0/s1
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Article
PubMed
n/an/a 3.97E+3n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of TCPTP (unknown origin)


Eur J Med Chem 69: 399-412 (2013)


Article DOI: 10.1016/j.ejmech.2013.09.017
BindingDB Entry DOI: 10.7270/Q2VM4DP1
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1C


(Homo sapiens (Human))
BDBM50441779
PNG
(CHEMBL2436030)
Show SMILES OC(=O)c1cccc(NC(=O)c2nc(sc2-c2ccccc2)[C@H](Cc2ccc(OCc3ccccc3)cc2)NC(=O)C2CCCCC2)c1 |r|
Show InChI InChI=1S/C39H37N3O5S/c43-36(29-15-8-3-9-16-29)41-33(23-26-19-21-32(22-20-26)47-25-27-11-4-1-5-12-27)38-42-34(35(48-38)28-13-6-2-7-14-28)37(44)40-31-18-10-17-30(24-31)39(45)46/h1-2,4-7,10-14,17-22,24,29,33H,3,8-9,15-16,23,25H2,(H,40,44)(H,41,43)(H,45,46)/t33-/m0/s1
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Article
PubMed
n/an/a 6.93E+3n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of SHP-1 (unknown origin)


Eur J Med Chem 69: 399-412 (2013)


Article DOI: 10.1016/j.ejmech.2013.09.017
BindingDB Entry DOI: 10.7270/Q2VM4DP1
More data for this
Ligand-Target Pair