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PDB code 2F71

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 1 hit 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))
BDBM13462
PNG
(3-{3-[(3S)-3-(methylcarbamoyl)-7-(sulfoamino)-1,2,...)
Show SMILES CNC(=O)[C@@H]1Cc2ccc(NS(O)(=O)=O)cc2CN1C(=O)CCc1cccc(c1)C(O)=O |r|
Show InChI InChI=1/C21H23N3O7S/c1-22-20(26)18-11-14-6-7-17(23-32(29,30)31)10-16(14)12-24(18)19(25)8-5-13-3-2-4-15(9-13)21(27)28/h2-4,6-7,9-10,18,23H,5,8,11-12H2,1H3,(H,22,26)(H,27,28)(H,29,30,31)/t18-/s2
PDB
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PC cid
PC sid
PDB
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MMDB
PDB
Article
PubMed
n/an/a 2.50E+3n/an/an/an/a7.022



Procter & Gamble Pharmaceuticals



Assay Description
The activity of PTP1B enzyme was assayed with DiFMUP as substrate. Hydrolysis of substrate was monitored on a Victor V plate reader (Wallac). Kinetic...


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

Similar Ligands in BindingDB*

Found 8 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))
BDBM13443
PNG
(Tetrahydroisoquinoline (TIQ) deriv. 8j | ammonium ...)
Show SMILES CNC(=O)[C@@H]1Cc2ccc(NS([O-])(=O)=O)cc2CN1C(=O)CCc1ccccc1 |r|
Show InChI InChI=1/C20H23N3O5S/c1-21-20(25)18-12-15-8-9-17(22-29(26,27)28)11-16(15)13-23(18)19(24)10-7-14-5-3-2-4-6-14/h2-6,8-9,11,18,22H,7,10,12-13H2,1H3,(H,21,25)(H,26,27,28)/p-1/t18-/s2
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PC sid
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Article
PubMed
n/an/a 6.44E+4n/an/an/an/a7.022



Procter & Gamble Pharmaceuticals



Assay Description
The activity of PTP1B enzyme was assayed with DiFMUP as substrate. Hydrolysis of substrate was monitored on a Victor V plate reader (Wallac). Kinetic...


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))
BDBM13460
PNG
(N-[(3S)-2-[3-(3-hydroxyphenyl)propanoyl]-3-(methyl...)
Show SMILES CNC(=O)[C@@H]1Cc2ccc(NS(O)(=O)=O)cc2CN1C(=O)CCc1cccc(O)c1 |r|
Show InChI InChI=1/C20H23N3O6S/c1-21-20(26)18-11-14-6-7-16(22-30(27,28)29)10-15(14)12-23(18)19(25)8-5-13-3-2-4-17(24)9-13/h2-4,6-7,9-10,18,22,24H,5,8,11-12H2,1H3,(H,21,26)(H,27,28,29)/t18-/s2
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Article
PubMed
n/an/a 8.21E+4n/an/an/an/a7.022



Procter & Gamble Pharmaceuticals



Assay Description
The activity of PTP1B enzyme was assayed with DiFMUP as substrate. Hydrolysis of substrate was monitored on a Victor V plate reader (Wallac). Kinetic...


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))
BDBM13439
PNG
(Tetrahydroisoquinoline (TIQ) deriv. 8f | ammonium ...)
Show SMILES CNC(=O)[C@@H]1Cc2ccc(NS([O-])(=O)=O)cc2CN1C(=O)CCCCc1ccccc1 |r|
Show InChI InChI=1/C22H27N3O5S/c1-23-22(27)20-14-17-11-12-19(24-31(28,29)30)13-18(17)15-25(20)21(26)10-6-5-9-16-7-3-2-4-8-16/h2-4,7-8,11-13,20,24H,5-6,9-10,14-15H2,1H3,(H,23,27)(H,28,29,30)/p-1/t20-/s2
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Article
PubMed
n/an/a 1.48E+5n/an/an/an/a7.022



Procter & Gamble Pharmaceuticals



Assay Description
The activity of PTP1B enzyme was assayed with DiFMUP as substrate. Hydrolysis of substrate was monitored on a Victor V plate reader (Wallac). Kinetic...


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))
BDBM13438
PNG
(Tetrahydroisoquinoline (TIQ) deriv. 8e | ammonium ...)
Show SMILES CNC(=O)[C@@H]1Cc2ccc(NS([O-])(=O)=O)cc2CN1C(=O)CCC(O)=O |r|
Show InChI InChI=1/C15H19N3O7S/c1-16-15(22)12-7-9-2-3-11(17-26(23,24)25)6-10(9)8-18(12)13(19)4-5-14(20)21/h2-3,6,12,17H,4-5,7-8H2,1H3,(H,16,22)(H,20,21)(H,23,24,25)/p-1/t12-/s2
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Article
PubMed
n/an/a 1.54E+5n/an/an/an/a7.022



Procter & Gamble Pharmaceuticals



Assay Description
The activity of PTP1B enzyme was assayed with DiFMUP as substrate. Hydrolysis of substrate was monitored on a Victor V plate reader (Wallac). Kinetic...


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))
BDBM13455
PNG
(N-[(3S)-3-(methylcarbamoyl)-2-[3-(4-methylphenyl)p...)
Show SMILES CNC(=O)[C@@H]1Cc2ccc(NS(O)(=O)=O)cc2CN1C(=O)CCc1ccc(C)cc1 |r|
Show InChI InChI=1/C21H25N3O5S/c1-14-3-5-15(6-4-14)7-10-20(25)24-13-17-11-18(23-30(27,28)29)9-8-16(17)12-19(24)21(26)22-2/h3-6,8-9,11,19,23H,7,10,12-13H2,1-2H3,(H,22,26)(H,27,28,29)/t19-/s2
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Article
PubMed
n/an/a 1.98E+5n/an/an/an/a7.022



Procter & Gamble Pharmaceuticals



Assay Description
The activity of PTP1B enzyme was assayed with DiFMUP as substrate. Hydrolysis of substrate was monitored on a Victor V plate reader (Wallac). Kinetic...


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))
BDBM13453
PNG
(N-[(3S)-2-[3-(4-methoxyphenyl)propanoyl]-3-(methyl...)
Show SMILES CNC(=O)[C@@H]1Cc2ccc(NS(O)(=O)=O)cc2CN1C(=O)CCc1ccc(OC)cc1 |r|
Show InChI InChI=1/C21H25N3O6S/c1-22-21(26)19-12-15-6-7-17(23-31(27,28)29)11-16(15)13-24(19)20(25)10-5-14-3-8-18(30-2)9-4-14/h3-4,6-9,11,19,23H,5,10,12-13H2,1-2H3,(H,22,26)(H,27,28,29)/t19-/s2
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Article
PubMed
n/an/a 2.42E+5n/an/an/an/a7.022



Procter & Gamble Pharmaceuticals



Assay Description
The activity of PTP1B enzyme was assayed with DiFMUP as substrate. Hydrolysis of substrate was monitored on a Victor V plate reader (Wallac). Kinetic...


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))
BDBM13436
PNG
(Tetrahydroisoquinoline (TIQ) deriv. 8c | ammonium ...)
Show SMILES CNC(=O)[C@@H]1Cc2ccc(NS([O-])(=O)=O)cc2CN1C(=O)CCCc1ccccc1 |r|
Show InChI InChI=1/C21H25N3O5S/c1-22-21(26)19-13-16-10-11-18(23-30(27,28)29)12-17(16)14-24(19)20(25)9-5-8-15-6-3-2-4-7-15/h2-4,6-7,10-12,19,23H,5,8-9,13-14H2,1H3,(H,22,26)(H,27,28,29)/p-1/t19-/s2
PDB
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PC cid
PC sid
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Article
PubMed
n/an/a 2.71E+5n/an/an/an/a7.022



Procter & Gamble Pharmaceuticals



Assay Description
The activity of PTP1B enzyme was assayed with DiFMUP as substrate. Hydrolysis of substrate was monitored on a Victor V plate reader (Wallac). Kinetic...


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))
BDBM13435
PNG
(Tetrahydroisoquinoline (TIQ) deriv. 8b | ammonium ...)
Show SMILES CNC(=O)[C@@H]1Cc2ccc(NS([O-])(=O)=O)cc2CN1C(=O)c1ccccc1 |r|
Show InChI InChI=1/C18H19N3O5S/c1-19-17(22)16-10-13-7-8-15(20-27(24,25)26)9-14(13)11-21(16)18(23)12-5-3-2-4-6-12/h2-9,16,20H,10-11H2,1H3,(H,19,22)(H,24,25,26)/p-1/t16-/s2
PDB
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Article
PubMed
n/an/a 2.86E+5n/an/an/an/a7.022



Procter & Gamble Pharmaceuticals



Assay Description
The activity of PTP1B enzyme was assayed with DiFMUP as substrate. Hydrolysis of substrate was monitored on a Victor V plate reader (Wallac). Kinetic...


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

Search BindingMOAD for More Affinity Data:

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