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PDB code 1QXK

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 3 hits Enzyme Inhibition Constant Data   
Target
(Institution)
LigandTarget
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
Protein-tyrosine phosphatase 1B

  (321/321 = 100%)
(Homo sapiens (human))
BDBM13987
PNG
(1:1 racemic mixture | 2-{4-[2-acetamido-2-({4-[3-h...)
Show SMILES COC(=O)c1c(O)cccc1OCCCCNC(=O)C(Cc1ccc(OCC(O)=O)c(O)c1)NC(C)=O
Show InChI InChI=1/C25H30N2O10/c1-15(28)27-17(12-16-8-9-20(19(30)13-16)37-14-22(31)32)24(33)26-10-3-4-11-36-21-7-5-6-18(29)23(21)25(34)35-2/h5-9,13,17,29-30H,3-4,10-12,14H2,1-2H3,(H,26,33)(H,27,28)(H,31,32)
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PubMed
7.94E+3n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PTP1B


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Protein-Tyrosine Phosphatase 1B (PTP1B)

  (298/298 = 100%)
(Homo sapiens (human))
BDBM13987
PNG
(1:1 racemic mixture | 2-{4-[2-acetamido-2-({4-[3-h...)
Show SMILES COC(=O)c1c(O)cccc1OCCCCNC(=O)C(Cc1ccc(OCC(O)=O)c(O)c1)NC(C)=O
Show InChI InChI=1/C25H30N2O10/c1-15(28)27-17(12-16-8-9-20(19(30)13-16)37-14-22(31)32)24(33)26-10-3-4-11-36-21-7-5-6-18(29)23(21)25(34)35-2/h5-9,13,17,29-30H,3-4,10-12,14H2,1-2H3,(H,26,33)(H,27,28)(H,31,32)
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PubMed
9.00E+3 -28.5n/an/an/an/an/a7.522



Abbott Laboratories



Assay Description
The phosphatase activity resulted in the formation of the colored product p-nitrophenol, which was continuously monitored at 405 nm every 30 s for 15...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Protein-tyrosine phosphatase 1B

  (321/321 = 100%)
(Homo sapiens (human))
BDBM50308851
PNG
((S)-2-(4-(2-acetamido-3-(4-(3-hydroxy-2-(methoxyca...)
Show SMILES COC(=O)c1c(O)cccc1OCCCCNC(=O)[C@H](Cc1ccc(OCC(O)=O)c(O)c1)NC(C)=O |r|
Show InChI InChI=1/C25H30N2O10/c1-15(28)27-17(12-16-8-9-20(19(30)13-16)37-14-22(31)32)24(33)26-10-3-4-11-36-21-7-5-6-18(29)23(21)25(34)35-2/h5-9,13,17,29-30H,3-4,10-12,14H2,1-2H3,(H,26,33)(H,27,28)(H,31,32)/t17-/s2
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PubMed
9.00E+3n/an/an/an/an/an/an/an/a



Incyte Corporation

Curated by ChEMBL


Assay Description
Inhibition of PTP1B


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)

Similar Ligands in BindingDB*

Found 2 hits Enzyme Inhibition Constant Data.   
Target
(Institution)
LigandTarget
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
Protein-Tyrosine Phosphatase 1B (PTP1B)

  (298/298 = 100%)
(Homo sapiens (human))
BDBM13988
PNG
(1:1 racemic mixture | 2-(carboxymethoxy)-5-[2-acet...)
Show SMILES COC(=O)c1c(O)cccc1OCCCCNC(=O)C(Cc1ccc(OCC(O)=O)c(c1)C(O)=O)NC(C)=O
Show InChI InChI=1/C26H30N2O11/c1-15(29)28-18(13-16-8-9-20(39-14-22(31)32)17(12-16)25(34)35)24(33)27-10-3-4-11-38-21-7-5-6-19(30)23(21)26(36)37-2/h5-9,12,18,30H,3-4,10-11,13-14H2,1-2H3,(H,27,33)(H,28,29)(H,31,32)(H,34,35)
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Article
PubMed
2.20E+3 -32.0n/an/an/an/an/a7.522



Abbott Laboratories



Assay Description
The phosphatase activity resulted in the formation of the colored product p-nitrophenol, which was continuously monitored at 405 nm every 30 s for 15...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Protein-tyrosine phosphatase 1B

  (321/321 = 100%)
(Homo sapiens (human))
BDBM26193
PNG
(2-Hydroxybenzoate, I | 2-hydroxybenzoic acid | CHE...)
Show SMILES OC(=O)c1ccccc1O
Show InChI InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)
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Patents


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Article
PubMed
1.94E+7n/an/an/an/an/an/an/an/a



Indiana University

Curated by ChEMBL


Assay Description
Inhibition of PTP1B expressed in Escherichia coli BL21 (DE3) cells using p-nitrophenyl phosphate as substrate after 2 to 3 mins by spectrophotometric...


Citation and Details
More data for this
Ligand-Target Pair

Search BindingMOAD for More Affinity Data:

* indicates data uncertainty>20%
* 0.9 Tanimoto similarity
Identities from BLAST output