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PDB code 1PYN

Compile Data Set for Download or QSAR

Identical 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

  (321/321 = 100%)
(Homo sapiens (human))
BDBM50132461
PNG
(2-(4-{2-tert-Butoxycarbonylamino-2-[4-(3-hydroxy-2...)
Show SMILES COC(=O)c1c(O)cccc1OCCCCNC(=O)C(Cc1ccc(OC(C(O)=O)C(O)=O)cc1)NC(=O)OC(C)(C)C
Show InChI InChI=1/C29H36N2O12/c1-29(2,3)43-28(39)31-19(16-17-10-12-18(13-11-17)42-23(25(34)35)26(36)37)24(33)30-14-5-6-15-41-21-9-7-8-20(32)22(21)27(38)40-4/h7-13,19,23,32H,5-6,14-16H2,1-4H3,(H,30,33)(H,31,39)(H,34,35)(H,36,37)
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Article
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3.20E+3n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Protein-tyrosine phosphatase 1B (PTP1B)


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

  (321/321 = 100%)
(Homo sapiens (human))
BDBM50414103
PNG
(CHEMBL557758)
Show SMILES COC(=O)c1c(O)cccc1OCCCCNC(=O)[C@H](Cc1ccc(OC(C(O)=O)C(O)=O)cc1)NC(=O)OC(C)(C)C |r|
Show InChI InChI=1/C29H36N2O12/c1-29(2,3)43-28(39)31-19(16-17-10-12-18(13-11-17)42-23(25(34)35)26(36)37)24(33)30-14-5-6-15-41-21-9-7-8-20(32)22(21)27(38)40-4/h7-13,19,23,32H,5-6,14-16H2,1-4H3,(H,30,33)(H,31,39)(H,34,35)(H,36,37)/t19-/s2
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Article
PubMed
3.98E+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)

Similar Ligands in BindingDB*

Found 4 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))
BDBM13985
PNG
(2-{4-[(2S)-2-{[(tert-butoxy)carbonyl]amino}-2-({4-...)
Show SMILES COC(=O)c1c(O)cccc1OCCCCNC(=O)[C@H](Cc1ccc(OC(CO)C(O)=O)cc1)NC(=O)OC(C)(C)C |r|
Show InChI InChI=1/C29H38N2O11/c1-29(2,3)42-28(38)31-20(16-18-10-12-19(13-11-18)41-23(17-32)26(35)36)25(34)30-14-5-6-15-40-22-9-7-8-21(33)24(22)27(37)39-4/h7-13,20,23,32-33H,5-6,14-17H2,1-4H3,(H,30,34)(H,31,38)(H,35,36)/t20-,23?/s2
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>2.00E+5>-20.9n/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 (PTP1B)

  (298/298 = 100%)
(Homo sapiens (human))
BDBM13986
PNG
(2-{4-[(2S)-2-{[(tert-butoxy)carbonyl]amino}-2-({4-...)
Show SMILES COC(=O)c1c(O)cccc1OCCCCNC(=O)[C@H](Cc1ccc(OCC(O)=O)cc1)NC(=O)OC(C)(C)C |r|
Show InChI InChI=1/C28H36N2O10/c1-28(2,3)40-27(36)30-20(16-18-10-12-19(13-11-18)39-17-23(32)33)25(34)29-14-5-6-15-38-22-9-7-8-21(31)24(22)26(35)37-4/h7-13,20,31H,5-6,14-17H2,1-4H3,(H,29,34)(H,30,36)(H,32,33)/t20-/s2
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Article
PubMed
2.20E+5 -20.7n/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
Protein-tyrosine phosphatase 1B

  (321/321 = 100%)
(Homo sapiens (human))
BDBM13986
PNG
(2-{4-[(2S)-2-{[(tert-butoxy)carbonyl]amino}-2-({4-...)
Show SMILES COC(=O)c1c(O)cccc1OCCCCNC(=O)[C@H](Cc1ccc(OCC(O)=O)cc1)NC(=O)OC(C)(C)C |r|
Show InChI InChI=1/C28H36N2O10/c1-28(2,3)40-27(36)30-20(16-18-10-12-19(13-11-18)39-17-23(32)33)25(34)29-14-5-6-15-38-22-9-7-8-21(31)24(22)26(35)37-4/h7-13,20,31H,5-6,14-17H2,1-4H3,(H,29,34)(H,30,36)(H,32,33)/t20-/s2
PDB
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AffyNet 
Article
PubMed
2.20E+5n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Protein-tyrosine phosphatase 1B (PTP1B)


Citation and Details
More data for this
Ligand-Target Pair
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)
PDB
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Purchase

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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