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SMILES: CCN1C(=O)N\C(=C\c2ccc(OCc3ccc(cc3)C(O)=O)c(I)c2)C1=O

InChI Key: InChIKey=KQGWVYRXAQEKEX-MHWRWJLKSA-N

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 9 hits for monomerid = 50031910   
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
Tyrosine-protein phosphatase non-receptor type 22


(Homo sapiens (Human))
BDBM50031910
PNG
(CHEMBL3360908)
Show SMILES CCN1C(=O)N\C(=C\c2ccc(OCc3ccc(cc3)C(O)=O)c(I)c2)C1=O
Show InChI InChI=1S/C20H17IN2O5/c1-2-23-18(24)16(22-20(23)27)10-13-5-8-17(15(21)9-13)28-11-12-3-6-14(7-4-12)19(25)26/h3-10H,2,11H2,1H3,(H,22,27)(H,25,26)/b16-10+
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PubMed
1.03E+4n/an/an/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Competitive inhibition of N-terminal His-tagged Lyp (unknown origin) catalytic domain (1 to 294 residues) expressed in Escherichia coli BL21 (DE3) as...


J Med Chem 57: 9309-22 (2014)


Article DOI: 10.1021/jm500692u
BindingDB Entry DOI: 10.7270/Q2ZG6TVJ
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 5


(Homo sapiens (Human))
BDBM50031910
PNG
(CHEMBL3360908)
Show SMILES CCN1C(=O)N\C(=C\c2ccc(OCc3ccc(cc3)C(O)=O)c(I)c2)C1=O
Show InChI InChI=1S/C20H17IN2O5/c1-2-23-18(24)16(22-20(23)27)10-13-5-8-17(15(21)9-13)28-11-12-3-6-14(7-4-12)19(25)26/h3-10H,2,11H2,1H3,(H,22,27)(H,25,26)/b16-10+
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n/an/a>1.00E+5n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of STEP (unknown origin) assessed as reduction in pNPP hydrolysis


J Med Chem 57: 9309-22 (2014)


Article DOI: 10.1021/jm500692u
BindingDB Entry DOI: 10.7270/Q2ZG6TVJ
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 9


(Homo sapiens (Human))
BDBM50031910
PNG
(CHEMBL3360908)
Show SMILES CCN1C(=O)N\C(=C\c2ccc(OCc3ccc(cc3)C(O)=O)c(I)c2)C1=O
Show InChI InChI=1S/C20H17IN2O5/c1-2-23-18(24)16(22-20(23)27)10-13-5-8-17(15(21)9-13)28-11-12-3-6-14(7-4-12)19(25)26/h3-10H,2,11H2,1H3,(H,22,27)(H,25,26)/b16-10+
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n/an/a 7.85E+4n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of MEG2 (unknown origin) assessed as reduction in pNPP hydrolysis


J Med Chem 57: 9309-22 (2014)


Article DOI: 10.1021/jm500692u
BindingDB Entry DOI: 10.7270/Q2ZG6TVJ
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 1


(Homo sapiens (Human))
BDBM50031910
PNG
(CHEMBL3360908)
Show SMILES CCN1C(=O)N\C(=C\c2ccc(OCc3ccc(cc3)C(O)=O)c(I)c2)C1=O
Show InChI InChI=1S/C20H17IN2O5/c1-2-23-18(24)16(22-20(23)27)10-13-5-8-17(15(21)9-13)28-11-12-3-6-14(7-4-12)19(25)26/h3-10H,2,11H2,1H3,(H,22,27)(H,25,26)/b16-10+
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n/an/a 6.38E+4n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of PTP1B (unknown origin) assessed as reduction in pNPP hydrolysis


J Med Chem 57: 9309-22 (2014)


Article DOI: 10.1021/jm500692u
BindingDB Entry DOI: 10.7270/Q2ZG6TVJ
More data for this
Ligand-Target Pair
Protein phosphatase Slingshot homolog 2


(Homo sapiens (Human))
BDBM50031910
PNG
(CHEMBL3360908)
Show SMILES CCN1C(=O)N\C(=C\c2ccc(OCc3ccc(cc3)C(O)=O)c(I)c2)C1=O
Show InChI InChI=1S/C20H17IN2O5/c1-2-23-18(24)16(22-20(23)27)10-13-5-8-17(15(21)9-13)28-11-12-3-6-14(7-4-12)19(25)26/h3-10H,2,11H2,1H3,(H,22,27)(H,25,26)/b16-10+
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n/an/a>1.00E+5n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of SSH2 (unknown origin) assessed as reduction in pNPP hydrolysis


J Med Chem 57: 9309-22 (2014)


Article DOI: 10.1021/jm500692u
BindingDB Entry DOI: 10.7270/Q2ZG6TVJ
More data for this
Ligand-Target Pair
Protein phosphatase 1A


(Homo sapiens (Human))
BDBM50031910
PNG
(CHEMBL3360908)
Show SMILES CCN1C(=O)N\C(=C\c2ccc(OCc3ccc(cc3)C(O)=O)c(I)c2)C1=O
Show InChI InChI=1S/C20H17IN2O5/c1-2-23-18(24)16(22-20(23)27)10-13-5-8-17(15(21)9-13)28-11-12-3-6-14(7-4-12)19(25)26/h3-10H,2,11H2,1H3,(H,22,27)(H,25,26)/b16-10+
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n/an/a 4.25E+4n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of PPM1A (unknown origin) assessed as reduction in pNPP hydrolysis


J Med Chem 57: 9309-22 (2014)


Article DOI: 10.1021/jm500692u
BindingDB Entry DOI: 10.7270/Q2ZG6TVJ
More data for this
Ligand-Target Pair
Protein phosphatase 1G


(Homo sapiens (Human))
BDBM50031910
PNG
(CHEMBL3360908)
Show SMILES CCN1C(=O)N\C(=C\c2ccc(OCc3ccc(cc3)C(O)=O)c(I)c2)C1=O
Show InChI InChI=1S/C20H17IN2O5/c1-2-23-18(24)16(22-20(23)27)10-13-5-8-17(15(21)9-13)28-11-12-3-6-14(7-4-12)19(25)26/h3-10H,2,11H2,1H3,(H,22,27)(H,25,26)/b16-10+
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n/an/a>1.00E+5n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of PPM1G (unknown origin) assessed as reduction in pNPP hydrolysis


J Med Chem 57: 9309-22 (2014)


Article DOI: 10.1021/jm500692u
BindingDB Entry DOI: 10.7270/Q2ZG6TVJ
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 18


(Homo sapiens (Human))
BDBM50031910
PNG
(CHEMBL3360908)
Show SMILES CCN1C(=O)N\C(=C\c2ccc(OCc3ccc(cc3)C(O)=O)c(I)c2)C1=O
Show InChI InChI=1S/C20H17IN2O5/c1-2-23-18(24)16(22-20(23)27)10-13-5-8-17(15(21)9-13)28-11-12-3-6-14(7-4-12)19(25)26/h3-10H,2,11H2,1H3,(H,22,27)(H,25,26)/b16-10+
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n/an/a 2.97E+4n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of PTPN18 (unknown origin) assessed as reduction in pNPP hydrolysis


J Med Chem 57: 9309-22 (2014)


Article DOI: 10.1021/jm500692u
BindingDB Entry DOI: 10.7270/Q2ZG6TVJ
More data for this
Ligand-Target Pair
Dual specificity protein phosphatase 3


(Homo sapiens (Human))
BDBM50031910
PNG
(CHEMBL3360908)
Show SMILES CCN1C(=O)N\C(=C\c2ccc(OCc3ccc(cc3)C(O)=O)c(I)c2)C1=O
Show InChI InChI=1S/C20H17IN2O5/c1-2-23-18(24)16(22-20(23)27)10-13-5-8-17(15(21)9-13)28-11-12-3-6-14(7-4-12)19(25)26/h3-10H,2,11H2,1H3,(H,22,27)(H,25,26)/b16-10+
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PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of VHR (unknown origin) assessed as reduction in pNPP hydrolysis


J Med Chem 57: 9309-22 (2014)


Article DOI: 10.1021/jm500692u
BindingDB Entry DOI: 10.7270/Q2ZG6TVJ
More data for this
Ligand-Target Pair