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BDBM50441778 CHEMBL2436032

SMILES: OC(=O)c1cccc(NC(=O)c2nc(sc2-c2ccccc2)[C@H](Cc2ccc(OCc3ccccc3)cc2)NC(=O)CCc2c[nH]c3ccccc23)c1

InChI Key: InChIKey=LLWBBMHHXGZFEC-QNGWXLTQSA-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 = 50441778   
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))
BDBM50441778
PNG
(CHEMBL2436032)
Show SMILES OC(=O)c1cccc(NC(=O)c2nc(sc2-c2ccccc2)[C@H](Cc2ccc(OCc3ccccc3)cc2)NC(=O)CCc2c[nH]c3ccccc23)c1 |r|
Show InChI InChI=1S/C43H36N4O5S/c48-38(23-20-32-26-44-36-17-8-7-16-35(32)36)46-37(24-28-18-21-34(22-19-28)52-27-29-10-3-1-4-11-29)42-47-39(40(53-42)30-12-5-2-6-13-30)41(49)45-33-15-9-14-31(25-33)43(50)51/h1-19,21-22,25-26,37,44H,20,23-24,27H2,(H,45,49)(H,46,48)(H,50,51)/t37-/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))
BDBM50441778
PNG
(CHEMBL2436032)
Show SMILES OC(=O)c1cccc(NC(=O)c2nc(sc2-c2ccccc2)[C@H](Cc2ccc(OCc3ccccc3)cc2)NC(=O)CCc2c[nH]c3ccccc23)c1 |r|
Show InChI InChI=1S/C43H36N4O5S/c48-38(23-20-32-26-44-36-17-8-7-16-35(32)36)46-37(24-28-18-21-34(22-19-28)52-27-29-10-3-1-4-11-29)42-47-39(40(53-42)30-12-5-2-6-13-30)41(49)45-33-15-9-14-31(25-33)43(50)51/h1-19,21-22,25-26,37,44H,20,23-24,27H2,(H,45,49)(H,46,48)(H,50,51)/t37-/m0/s1
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Article
PubMed
n/an/a 5.30E+3n/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))
BDBM50441778
PNG
(CHEMBL2436032)
Show SMILES OC(=O)c1cccc(NC(=O)c2nc(sc2-c2ccccc2)[C@H](Cc2ccc(OCc3ccccc3)cc2)NC(=O)CCc2c[nH]c3ccccc23)c1 |r|
Show InChI InChI=1S/C43H36N4O5S/c48-38(23-20-32-26-44-36-17-8-7-16-35(32)36)46-37(24-28-18-21-34(22-19-28)52-27-29-10-3-1-4-11-29)42-47-39(40(53-42)30-12-5-2-6-13-30)41(49)45-33-15-9-14-31(25-33)43(50)51/h1-19,21-22,25-26,37,44H,20,23-24,27H2,(H,45,49)(H,46,48)(H,50,51)/t37-/m0/s1
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n/an/a 1.01E+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))
BDBM50441778
PNG
(CHEMBL2436032)
Show SMILES OC(=O)c1cccc(NC(=O)c2nc(sc2-c2ccccc2)[C@H](Cc2ccc(OCc3ccccc3)cc2)NC(=O)CCc2c[nH]c3ccccc23)c1 |r|
Show InChI InChI=1S/C43H36N4O5S/c48-38(23-20-32-26-44-36-17-8-7-16-35(32)36)46-37(24-28-18-21-34(22-19-28)52-27-29-10-3-1-4-11-29)42-47-39(40(53-42)30-12-5-2-6-13-30)41(49)45-33-15-9-14-31(25-33)43(50)51/h1-19,21-22,25-26,37,44H,20,23-24,27H2,(H,45,49)(H,46,48)(H,50,51)/t37-/m0/s1
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Article
PubMed
n/an/a 7.37E+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))
BDBM50441778
PNG
(CHEMBL2436032)
Show SMILES OC(=O)c1cccc(NC(=O)c2nc(sc2-c2ccccc2)[C@H](Cc2ccc(OCc3ccccc3)cc2)NC(=O)CCc2c[nH]c3ccccc23)c1 |r|
Show InChI InChI=1S/C43H36N4O5S/c48-38(23-20-32-26-44-36-17-8-7-16-35(32)36)46-37(24-28-18-21-34(22-19-28)52-27-29-10-3-1-4-11-29)42-47-39(40(53-42)30-12-5-2-6-13-30)41(49)45-33-15-9-14-31(25-33)43(50)51/h1-19,21-22,25-26,37,44H,20,23-24,27H2,(H,45,49)(H,46,48)(H,50,51)/t37-/m0/s1
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Article
PubMed
n/an/a 3.38E+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))
BDBM50441778
PNG
(CHEMBL2436032)
Show SMILES OC(=O)c1cccc(NC(=O)c2nc(sc2-c2ccccc2)[C@H](Cc2ccc(OCc3ccccc3)cc2)NC(=O)CCc2c[nH]c3ccccc23)c1 |r|
Show InChI InChI=1S/C43H36N4O5S/c48-38(23-20-32-26-44-36-17-8-7-16-35(32)36)46-37(24-28-18-21-34(22-19-28)52-27-29-10-3-1-4-11-29)42-47-39(40(53-42)30-12-5-2-6-13-30)41(49)45-33-15-9-14-31(25-33)43(50)51/h1-19,21-22,25-26,37,44H,20,23-24,27H2,(H,45,49)(H,46,48)(H,50,51)/t37-/m0/s1
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Article
PubMed
n/an/a 7.53E+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