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Compile Data Set for Download or QSAR

Found 344 hits with Last Name = 'janowick' and Initial = 'd'   
Target/Host
(Institution)
LigandTarget/Host
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
Serine/threonine-protein kinase Aurora-A


(Mus musculus (mouse))
BDBM50277545
PNG
(4-(9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-benzo[...)
Show SMILES COc1cc(Nc2ncc3CN=C(c4cc(Cl)ccc4-c3n2)c2c(F)cccc2OC)ccc1C(O)=O |c:11|
Show InChI InChI=1S/C27H20ClFN4O4/c1-36-21-5-3-4-20(29)23(21)25-19-10-15(28)6-8-17(19)24-14(12-30-25)13-31-27(33-24)32-16-7-9-18(26(34)35)22(11-16)37-2/h3-11,13H,12H2,1-2H3,(H,34,35)(H,31,32,33)
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0.300n/an/an/an/an/an/an/an/a



Takeda Pharmaceuticals International Co. , 40 Landsdowne Street, Cambridge, Massachusetts 02139, United States.

Curated by ChEMBL


Assay Description
Competitive inhibition of recombinant mouse aurora kinase A expressed in insect Sf9 cells in presence of ATP


ACS Med Chem Lett 6: 630-4 (2015)


Article DOI: 10.1021/ml500409n
BindingDB Entry DOI: 10.7270/Q2WS8W1V
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50283355
PNG
(CHEMBL311418 | {(S)-1-[3-(Benzyl-methyl-carbamoyl)...)
Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccc(OCc2ccccc2)cc1)C(=O)C(F)(F)C(=O)N(C)Cc1ccccc1
Show InChI InChI=1S/C39H41F2N3O6/c1-27(2)34(43-38(48)50-26-31-17-11-6-12-18-31)36(46)42-33(23-28-19-21-32(22-20-28)49-25-30-15-9-5-10-16-30)35(45)39(40,41)37(47)44(3)24-29-13-7-4-8-14-29/h4-22,27,33-34H,23-26H2,1-3H3,(H,42,46)(H,43,48)/t33?,34-/m0/s1
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0.400n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for inactivation of purified HIV-1 protease in vitro


Bioorg Med Chem Lett 4: 241-246 (1994)


Article DOI: 10.1016/S0960-894X(01)80122-0
BindingDB Entry DOI: 10.7270/Q2HQ3ZVF
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50283358
PNG
(CHEMBL79799 | [(S)-1-(1-Benzyl-3-benzylcarbamoyl-3...)
Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)C(F)(F)C(=O)NCc1ccccc1
Show InChI InChI=1S/C31H33F2N3O5/c1-21(2)26(36-30(40)41-20-24-16-10-5-11-17-24)28(38)35-25(18-22-12-6-3-7-13-22)27(37)31(32,33)29(39)34-19-23-14-8-4-9-15-23/h3-17,21,25-26H,18-20H2,1-2H3,(H,34,39)(H,35,38)(H,36,40)/t25?,26-/m0/s1
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1n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for inactivation of purified HIV-1 protease in vitro


Bioorg Med Chem Lett 4: 241-246 (1994)


Article DOI: 10.1016/S0960-894X(01)80122-0
BindingDB Entry DOI: 10.7270/Q2HQ3ZVF
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50131550
PNG
((3S)-3-{[(1S)-1-carbamoyl-2-{4-[difluoro(phosphono...)
Show SMILES NC(=O)[C@H](Cc1ccc(cc1)C(F)(F)P(O)(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)Cc1ccc(cc1)C(F)(F)P(O)(O)=O |r|
Show InChI InChI=1S/C23H25F4N3O11P2/c24-22(25,42(36,37)38)14-5-1-12(2-6-14)9-16(20(28)34)30-21(35)17(11-19(32)33)29-18(31)10-13-3-7-15(8-4-13)23(26,27)43(39,40)41/h1-8,16-17H,9-11H2,(H2,28,34)(H,29,31)(H,30,35)(H,32,33)(H2,36,37,38)(H2,39,40,41)/t16-,17-/m0/s1
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2.40n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against protein-tyrosine phosphatase 1B (PTP 1B) was determined


J Med Chem 46: 3437-40 (2003)


Article DOI: 10.1021/jm034088d
BindingDB Entry DOI: 10.7270/Q2WW7H1Z
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50283362
PNG
(CHEMBL311049 | {(S)-1-[1-(4-Benzyloxy-benzyl)-3,3-...)
Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccc(OCc2ccccc2)cc1)C(=O)C(F)(F)C(=O)N1CCOCC1
Show InChI InChI=1S/C35H39F2N3O7/c1-24(2)30(39-34(44)47-23-27-11-7-4-8-12-27)32(42)38-29(31(41)35(36,37)33(43)40-17-19-45-20-18-40)21-25-13-15-28(16-14-25)46-22-26-9-5-3-6-10-26/h3-16,24,29-30H,17-23H2,1-2H3,(H,38,42)(H,39,44)/t29?,30-/m0/s1
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5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for inactivation of purified HIV-1 protease in vitro


Bioorg Med Chem Lett 4: 241-246 (1994)


Article DOI: 10.1016/S0960-894X(01)80122-0
BindingDB Entry DOI: 10.7270/Q2HQ3ZVF
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50037811
PNG
(CHEMBL123016 | {(S)-1-[(S)-3-Benzylcarbamoyl-1-(4-...)
Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)C(F)(F)C(=O)NCc1ccccc1
Show InChI InChI=1S/C38H39F2N3O6/c1-26(2)33(43-37(47)49-25-30-16-10-5-11-17-30)35(45)42-32(34(44)38(39,40)36(46)41-23-28-12-6-3-7-13-28)22-27-18-20-31(21-19-27)48-24-29-14-8-4-9-15-29/h3-21,26,32-33H,22-25H2,1-2H3,(H,41,46)(H,42,45)(H,43,47)/t32-,33-/m0/s1
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5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound was determined against HIV-1 protease


Bioorg Med Chem Lett 4: 1213-1218 (1994)


Article DOI: 10.1016/S0960-894X(01)80332-2
BindingDB Entry DOI: 10.7270/Q24Q7TXS
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50037811
PNG
(CHEMBL123016 | {(S)-1-[(S)-3-Benzylcarbamoyl-1-(4-...)
Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)C(F)(F)C(=O)NCc1ccccc1
Show InChI InChI=1S/C38H39F2N3O6/c1-26(2)33(43-37(47)49-25-30-16-10-5-11-17-30)35(45)42-32(34(44)38(39,40)36(46)41-23-28-12-6-3-7-13-28)22-27-18-20-31(21-19-27)48-24-29-14-8-4-9-15-29/h3-21,26,32-33H,22-25H2,1-2H3,(H,41,46)(H,42,45)(H,43,47)/t32-,33-/m0/s1
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5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for inactivation of purified HIV-1 protease in vitro


Bioorg Med Chem Lett 4: 241-246 (1994)


Article DOI: 10.1016/S0960-894X(01)80122-0
BindingDB Entry DOI: 10.7270/Q2HQ3ZVF
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Aurora-A


(Mus musculus (mouse))
BDBM31093
PNG
(4-[[7-[2,6-bis(fluoranyl)phenyl]-9-chloranyl-5H-py...)
Show SMILES OC(=O)c1ccc(Nc2ncc3CN=C(c4cc(Cl)ccc4-c3n2)c2c(F)cccc2F)cc1 |c:13|
Show InChI InChI=1S/C25H15ClF2N4O2/c26-15-6-9-17-18(10-15)23(21-19(27)2-1-3-20(21)28)29-11-14-12-30-25(32-22(14)17)31-16-7-4-13(5-8-16)24(33)34/h1-10,12H,11H2,(H,33,34)(H,30,31,32)
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7n/an/an/an/an/an/an/an/a



Takeda Pharmaceuticals International Co. , 40 Landsdowne Street, Cambridge, Massachusetts 02139, United States.

Curated by ChEMBL


Assay Description
Competitive inhibition of recombinant mouse aurora kinase A expressed in insect Sf9 cells in presence of ATP


ACS Med Chem Lett 6: 630-4 (2015)


Article DOI: 10.1021/ml500409n
BindingDB Entry DOI: 10.7270/Q2WS8W1V
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50282534
PNG
(CHEMBL21095 | {(S)-1-[1-(4-Benzyloxy-benzyl)-3-((R...)
Show SMILES CC(C)[C@H](COCc1ccccc1)NC(=O)C(F)(F)C(=O)C(Cc1ccc(OCc2ccccc2)cc1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C
Show InChI InChI=1S/C43H49F2N3O7/c1-29(2)37(28-53-25-32-14-8-5-9-15-32)47-41(51)43(44,45)39(49)36(24-31-20-22-35(23-21-31)54-26-33-16-10-6-11-17-33)46-40(50)38(30(3)4)48-42(52)55-27-34-18-12-7-13-19-34/h5-23,29-30,36-38H,24-28H2,1-4H3,(H,46,50)(H,47,51)(H,48,52)/t36?,37-,38-/m0/s1
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8n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound was determined against HIV-1 protease


Bioorg Med Chem Lett 4: 1213-1218 (1994)


Article DOI: 10.1016/S0960-894X(01)80332-2
BindingDB Entry DOI: 10.7270/Q24Q7TXS
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM13976
PNG
(Aminobenzoic acid analog 5 | CHEMBL116605)
Show SMILES CCc1cc(CC(NC(C)=O)C(=O)NCCCCOc2cccc(O)c2C(=O)OC)ccc1N(C(=O)C(O)=O)c1ccccc1C(O)=O
Show InChI InChI=1S/C34H37N3O11/c1-4-22-18-21(14-15-25(22)37(31(41)33(44)45)26-11-6-5-10-23(26)32(42)43)19-24(36-20(2)38)30(40)35-16-7-8-17-48-28-13-9-12-27(39)29(28)34(46)47-3/h5-6,9-15,18,24,39H,4,7-8,16-17,19H2,1-3H3,(H,35,40)(H,36,38)(H,42,43)(H,44,45)
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18n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against Protein-tyrosine phosphatase 1B (PTP 1B) was determined


J Med Chem 46: 3437-40 (2003)


Article DOI: 10.1021/jm034088d
BindingDB Entry DOI: 10.7270/Q2WW7H1Z
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase alpha


(Homo sapiens (Human))
BDBM50131550
PNG
((3S)-3-{[(1S)-1-carbamoyl-2-{4-[difluoro(phosphono...)
Show SMILES NC(=O)[C@H](Cc1ccc(cc1)C(F)(F)P(O)(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)Cc1ccc(cc1)C(F)(F)P(O)(O)=O |r|
Show InChI InChI=1S/C23H25F4N3O11P2/c24-22(25,42(36,37)38)14-5-1-12(2-6-14)9-16(20(28)34)30-21(35)17(11-19(32)33)29-18(31)10-13-3-7-15(8-4-13)23(26,27)43(39,40)41/h1-8,16-17H,9-11H2,(H2,28,34)(H,29,31)(H,30,35)(H,32,33)(H2,36,37,38)(H2,39,40,41)/t16-,17-/m0/s1
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24n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory constant against T cell protein tyrosine phosphatase


J Med Chem 46: 3437-40 (2003)


Article DOI: 10.1021/jm034088d
BindingDB Entry DOI: 10.7270/Q2WW7H1Z
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50131547
PNG
(2-(N-(4-(2-acetamido-3-(4-(5-chloro-3-hydroxy-2-(m...)
Show SMILES CCc1cc(CC(NC(C)=O)C(=O)NCCCCOc2cc(Cl)cc(O)c2C(=O)OC)ccc1N(C(=O)C(O)=O)c1ccccc1C(O)=O
Show InChI InChI=1S/C34H36ClN3O11/c1-4-21-15-20(11-12-25(21)38(31(42)33(45)46)26-10-6-5-9-23(26)32(43)44)16-24(37-19(2)39)30(41)36-13-7-8-14-49-28-18-22(35)17-27(40)29(28)34(47)48-3/h5-6,9-12,15,17-18,24,40H,4,7-8,13-14,16H2,1-3H3,(H,36,41)(H,37,39)(H,43,44)(H,45,46)
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40n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against Protein-tyrosine phosphatase 1B (PTP 1B) was determined


J Med Chem 46: 3437-40 (2003)


Article DOI: 10.1021/jm034088d
BindingDB Entry DOI: 10.7270/Q2WW7H1Z
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50131555
PNG
(2-(4-(2-acetamido-3-(4-(1-carboxy-N-(2-carboxyphen...)
Show SMILES CCc1cc(CC(NC(C)=O)C(=O)NCCCCOc2cccc(O)c2C(O)=O)ccc1N(C(=O)C(O)=O)c1ccccc1C(O)=O
Show InChI InChI=1S/C33H35N3O11/c1-3-21-17-20(13-14-24(21)36(30(40)33(45)46)25-10-5-4-9-22(25)31(41)42)18-23(35-19(2)37)29(39)34-15-6-7-16-47-27-12-8-11-26(38)28(27)32(43)44/h4-5,8-14,17,23,38H,3,6-7,15-16,18H2,1-2H3,(H,34,39)(H,35,37)(H,41,42)(H,43,44)(H,45,46)
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42n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against Protein-tyrosine phosphatase 1B (PTP 1B) was determined


J Med Chem 46: 3437-40 (2003)


Article DOI: 10.1021/jm034088d
BindingDB Entry DOI: 10.7270/Q2WW7H1Z
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Protein-tyrosine phosphatase alpha


(Homo sapiens (Human))
BDBM13976
PNG
(Aminobenzoic acid analog 5 | CHEMBL116605)
Show SMILES CCc1cc(CC(NC(C)=O)C(=O)NCCCCOc2cccc(O)c2C(=O)OC)ccc1N(C(=O)C(O)=O)c1ccccc1C(O)=O
Show InChI InChI=1S/C34H37N3O11/c1-4-22-18-21(14-15-25(22)37(31(41)33(44)45)26-11-6-5-10-23(26)32(42)43)19-24(36-20(2)38)30(40)35-16-7-8-17-48-28-13-9-12-27(39)29(28)34(46)47-3/h5-6,9-15,18,24,39H,4,7-8,16-17,19H2,1-3H3,(H,35,40)(H,36,38)(H,42,43)(H,44,45)
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65n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory constant against T cell protein tyrosine phosphatase


J Med Chem 46: 3437-40 (2003)


Article DOI: 10.1021/jm034088d
BindingDB Entry DOI: 10.7270/Q2WW7H1Z
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50283359
PNG
(CHEMBL83002 | [(S)-1-(1-Benzyl-3,3-difluoro-4-morp...)
Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)C(F)(F)C(=O)N1CCOCC1
Show InChI InChI=1S/C28H33F2N3O6/c1-19(2)23(32-27(37)39-18-21-11-7-4-8-12-21)25(35)31-22(17-20-9-5-3-6-10-20)24(34)28(29,30)26(36)33-13-15-38-16-14-33/h3-12,19,22-23H,13-18H2,1-2H3,(H,31,35)(H,32,37)/t22?,23-/m0/s1
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70n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for inactivation of purified HIV-1 protease in vitro


Bioorg Med Chem Lett 4: 241-246 (1994)


Article DOI: 10.1016/S0960-894X(01)80122-0
BindingDB Entry DOI: 10.7270/Q2HQ3ZVF
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase alpha


(Homo sapiens (Human))
BDBM50131555
PNG
(2-(4-(2-acetamido-3-(4-(1-carboxy-N-(2-carboxyphen...)
Show SMILES CCc1cc(CC(NC(C)=O)C(=O)NCCCCOc2cccc(O)c2C(O)=O)ccc1N(C(=O)C(O)=O)c1ccccc1C(O)=O
Show InChI InChI=1S/C33H35N3O11/c1-3-21-17-20(13-14-24(21)36(30(40)33(45)46)25-10-5-4-9-22(25)31(41)42)18-23(35-19(2)37)29(39)34-15-6-7-16-47-27-12-8-11-26(38)28(27)32(43)44/h4-5,8-14,17,23,38H,3,6-7,15-16,18H2,1-2H3,(H,34,39)(H,35,37)(H,41,42)(H,43,44)(H,45,46)
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73n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory constant against T cell protein tyrosine phosphatase


J Med Chem 46: 3437-40 (2003)


Article DOI: 10.1021/jm034088d
BindingDB Entry DOI: 10.7270/Q2WW7H1Z
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM15819
PNG
(1:1 mixture of diastereomers | 2-[(4-{2-[(4-{[(1S)...)
Show SMILES CCc1cc(CC(NC(C)=O)C(=O)NCCCCC(=O)N[C@@H](CCSC)C(O)=O)ccc1N(C(=O)C(O)=O)c1ccccc1C(O)=O |r|
Show InChI InChI=1S/C32H40N4O10S/c1-4-21-17-20(12-13-25(21)36(29(40)32(45)46)26-10-6-5-9-22(26)30(41)42)18-24(34-19(2)37)28(39)33-15-8-7-11-27(38)35-23(31(43)44)14-16-47-3/h5-6,9-10,12-13,17,23-24H,4,7-8,11,14-16,18H2,1-3H3,(H,33,39)(H,34,37)(H,35,38)(H,41,42)(H,43,44)(H,45,46)/t23-,24?/m0/s1
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76n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against protein-tyrosine phosphatase 1B (PTP 1B) was determined


J Med Chem 46: 3437-40 (2003)


Article DOI: 10.1021/jm034088d
BindingDB Entry DOI: 10.7270/Q2WW7H1Z
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Protein-tyrosine phosphatase alpha


(Homo sapiens (Human))
BDBM50131553
PNG
(2-[(4-{2-Acetylamino-2-[4-(3-hydroxy-2-nitro-pheno...)
Show SMILES CCc1cc(CC(NC(C)=O)C(=O)NCCCCOc2cccc(O)c2[N+]([O-])=O)ccc1N(C(=O)C(O)=O)c1ccccc1C(O)=O
Show InChI InChI=1S/C32H34N4O11/c1-3-21-17-20(13-14-24(21)35(30(40)32(43)44)25-10-5-4-9-22(25)31(41)42)18-23(34-19(2)37)29(39)33-15-6-7-16-47-27-12-8-11-26(38)28(27)36(45)46/h4-5,8-14,17,23,38H,3,6-7,15-16,18H2,1-2H3,(H,33,39)(H,34,37)(H,41,42)(H,43,44)
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120n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory constant against T cell protein tyrosine phosphatase


J Med Chem 46: 3437-40 (2003)


Article DOI: 10.1021/jm034088d
BindingDB Entry DOI: 10.7270/Q2WW7H1Z
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50131545
PNG
((S)-2-(N-(4-(2-(allyloxycarbonylamino)-3-(4-(3-hyd...)
Show SMILES COC(=O)c1c(O)cccc1OCCCCNC(=O)[C@H](Cc1ccc(cc1)N(C(=O)C(O)=O)c1ccccc1C(O)=O)NC(=O)OCC=C
Show InChI InChI=1S/C34H35N3O12/c1-3-18-49-34(46)36-24(29(39)35-17-6-7-19-48-27-12-8-11-26(38)28(27)33(45)47-2)20-21-13-15-22(16-14-21)37(30(40)32(43)44)25-10-5-4-9-23(25)31(41)42/h3-5,8-16,24,38H,1,6-7,17-20H2,2H3,(H,35,39)(H,36,46)(H,41,42)(H,43,44)/t24-/m0/s1
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120n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against Protein-tyrosine phosphatase 1B (PTP 1B) was determined


J Med Chem 46: 3437-40 (2003)


Article DOI: 10.1021/jm034088d
BindingDB Entry DOI: 10.7270/Q2WW7H1Z
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50131553
PNG
(2-[(4-{2-Acetylamino-2-[4-(3-hydroxy-2-nitro-pheno...)
Show SMILES CCc1cc(CC(NC(C)=O)C(=O)NCCCCOc2cccc(O)c2[N+]([O-])=O)ccc1N(C(=O)C(O)=O)c1ccccc1C(O)=O
Show InChI InChI=1S/C32H34N4O11/c1-3-21-17-20(13-14-24(21)35(30(40)32(43)44)25-10-5-4-9-22(25)31(41)42)18-23(34-19(2)37)29(39)33-15-6-7-16-47-27-12-8-11-26(38)28(27)36(45)46/h4-5,8-14,17,23,38H,3,6-7,15-16,18H2,1-2H3,(H,33,39)(H,34,37)(H,41,42)(H,43,44)
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130n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against Protein-tyrosine phosphatase 1B (PTP 1B) was determined


J Med Chem 46: 3437-40 (2003)


Article DOI: 10.1021/jm034088d
BindingDB Entry DOI: 10.7270/Q2WW7H1Z
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 2


(Homo sapiens (Human))
BDBM13975
PNG
(2-({2-[(1E)-2-carbamoyleth-1-en-1-yl]-4-[(2S)-2-me...)
Show SMILES CCCCCNC(=O)[C@H](Cc1ccc(N(C(=O)C(O)=O)c2ccccc2C(O)=O)c(\C=C\C(N)=O)c1)NS(C)(=O)=O |r|
Show InChI InChI=1S/C27H32N4O9S/c1-3-4-7-14-29-24(33)20(30-41(2,39)40)16-17-10-12-21(18(15-17)11-13-23(28)32)31(25(34)27(37)38)22-9-6-5-8-19(22)26(35)36/h5-6,8-13,15,20,30H,3-4,7,14,16H2,1-2H3,(H2,28,32)(H,29,33)(H,35,36)(H,37,38)/b13-11+/t20-/m0/s1
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160n/an/an/an/an/an/an/an/a



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...


J Med Chem 46: 2093-103 (2003)


Article DOI: 10.1021/jm0205696
BindingDB Entry DOI: 10.7270/Q26H4FPH
More data for this
Ligand-Target Pair
Protein-Tyrosine Phosphatase 1B (PTP1B)


(Homo sapiens (Human))
BDBM13975
PNG
(2-({2-[(1E)-2-carbamoyleth-1-en-1-yl]-4-[(2S)-2-me...)
Show SMILES CCCCCNC(=O)[C@H](Cc1ccc(N(C(=O)C(O)=O)c2ccccc2C(O)=O)c(\C=C\C(N)=O)c1)NS(C)(=O)=O |r|
Show InChI InChI=1S/C27H32N4O9S/c1-3-4-7-14-29-24(33)20(30-41(2,39)40)16-17-10-12-21(18(15-17)11-13-23(28)32)31(25(34)27(37)38)22-9-6-5-8-19(22)26(35)36/h5-6,8-13,15,20,30H,3-4,7,14,16H2,1-2H3,(H2,28,32)(H,29,33)(H,35,36)(H,37,38)/b13-11+/t20-/m0/s1
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170n/an/an/an/an/an/an/an/a



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...


J Med Chem 46: 2093-103 (2003)


Article DOI: 10.1021/jm0205696
BindingDB Entry DOI: 10.7270/Q26H4FPH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Protein-tyrosine phosphatase alpha


(Homo sapiens (Human))
BDBM50131547
PNG
(2-(N-(4-(2-acetamido-3-(4-(5-chloro-3-hydroxy-2-(m...)
Show SMILES CCc1cc(CC(NC(C)=O)C(=O)NCCCCOc2cc(Cl)cc(O)c2C(=O)OC)ccc1N(C(=O)C(O)=O)c1ccccc1C(O)=O
Show InChI InChI=1S/C34H36ClN3O11/c1-4-21-15-20(11-12-25(21)38(31(42)33(45)46)26-10-6-5-9-23(26)32(43)44)16-24(37-19(2)39)30(41)36-13-7-8-14-49-28-18-22(35)17-27(40)29(28)34(47)48-3/h5-6,9-12,15,17-18,24,40H,4,7-8,13-14,16H2,1-3H3,(H,36,41)(H,37,39)(H,43,44)(H,45,46)
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230n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory constant against T cell protein tyrosine phosphatase


J Med Chem 46: 3437-40 (2003)


Article DOI: 10.1021/jm034088d
BindingDB Entry DOI: 10.7270/Q2WW7H1Z
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50131546
PNG
(2-[(4-{2-Acetylamino-2-[4-(3-hydroxy-2-methylcarba...)
Show SMILES CCc1cc(CC(NC(C)=O)C(=O)NCCCCOc2cccc(O)c2C(=O)NC)ccc1N(C(=O)C(O)=O)c1ccccc1C(O)=O
Show InChI InChI=1S/C34H38N4O10/c1-4-22-18-21(14-15-25(22)38(32(43)34(46)47)26-11-6-5-10-23(26)33(44)45)19-24(37-20(2)39)30(41)36-16-7-8-17-48-28-13-9-12-27(40)29(28)31(42)35-3/h5-6,9-15,18,24,40H,4,7-8,16-17,19H2,1-3H3,(H,35,42)(H,36,41)(H,37,39)(H,44,45)(H,46,47)
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370n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against Protein-tyrosine phosphatase 1B (PTP 1B) was determined


J Med Chem 46: 3437-40 (2003)


Article DOI: 10.1021/jm034088d
BindingDB Entry DOI: 10.7270/Q2WW7H1Z
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Protein-tyrosine phosphatase alpha


(Homo sapiens (Human))
BDBM15819
PNG
(1:1 mixture of diastereomers | 2-[(4-{2-[(4-{[(1S)...)
Show SMILES CCc1cc(CC(NC(C)=O)C(=O)NCCCCC(=O)N[C@@H](CCSC)C(O)=O)ccc1N(C(=O)C(O)=O)c1ccccc1C(O)=O |r|
Show InChI InChI=1S/C32H40N4O10S/c1-4-21-17-20(12-13-25(21)36(29(40)32(45)46)26-10-6-5-9-22(26)30(41)42)18-24(34-19(2)37)28(39)33-15-8-7-11-27(38)35-23(31(43)44)14-16-47-3/h5-6,9-10,12-13,17,23-24H,4,7-8,11,14-16,18H2,1-3H3,(H,33,39)(H,34,37)(H,35,38)(H,41,42)(H,43,44)(H,45,46)/t23-,24?/m0/s1
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380n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory constant against T cell protein tyrosine phosphatase


J Med Chem 46: 3437-40 (2003)


Article DOI: 10.1021/jm034088d
BindingDB Entry DOI: 10.7270/Q2WW7H1Z
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50131544
PNG
(6-[4-(2-Acetylamino-3-{4-[(2-carboxy-phenyl)-oxaly...)
Show SMILES CCc1cc(CC(NC(C)=O)C(=O)NCCCCOc2ccc(Br)c(O)c2C(=O)OC)ccc1N(C(=O)C(O)=O)c1ccccc1C(O)=O
Show InChI InChI=1S/C34H36BrN3O11/c1-4-21-17-20(11-13-25(21)38(31(42)33(45)46)26-10-6-5-9-22(26)32(43)44)18-24(37-19(2)39)30(41)36-15-7-8-16-49-27-14-12-23(35)29(40)28(27)34(47)48-3/h5-6,9-14,17,24,40H,4,7-8,15-16,18H2,1-3H3,(H,36,41)(H,37,39)(H,43,44)(H,45,46)
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390n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against Protein-tyrosine phosphatase 1B (PTP 1B) was determined


J Med Chem 46: 3437-40 (2003)


Article DOI: 10.1021/jm034088d
BindingDB Entry DOI: 10.7270/Q2WW7H1Z
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase alpha


(Homo sapiens (Human))
BDBM50131545
PNG
((S)-2-(N-(4-(2-(allyloxycarbonylamino)-3-(4-(3-hyd...)
Show SMILES COC(=O)c1c(O)cccc1OCCCCNC(=O)[C@H](Cc1ccc(cc1)N(C(=O)C(O)=O)c1ccccc1C(O)=O)NC(=O)OCC=C
Show InChI InChI=1S/C34H35N3O12/c1-3-18-49-34(46)36-24(29(39)35-17-6-7-19-48-27-12-8-11-26(38)28(27)33(45)47-2)20-21-13-15-22(16-14-21)37(30(40)32(43)44)25-10-5-4-9-23(25)31(41)42/h3-5,8-16,24,38H,1,6-7,17-20H2,2H3,(H,35,39)(H,36,46)(H,41,42)(H,43,44)/t24-/m0/s1
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470n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory constant against T cell protein tyrosine phosphatase


J Med Chem 46: 3437-40 (2003)


Article DOI: 10.1021/jm034088d
BindingDB Entry DOI: 10.7270/Q2WW7H1Z
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50131548
PNG
(4-[4-(2-Acetylamino-3-{4-[(2-carboxy-phenyl)-oxaly...)
Show SMILES CCc1cc(CC(NC(C)=O)C(=O)NCCCCOc2ccc(c(O)c2C(=O)OC)-c2ccccc2)ccc1N(C(=O)C(O)=O)c1ccccc1C(O)=O
Show InChI InChI=1S/C40H41N3O11/c1-4-26-22-25(16-18-31(26)43(37(47)39(50)51)32-15-9-8-14-29(32)38(48)49)23-30(42-24(2)44)36(46)41-20-10-11-21-54-33-19-17-28(27-12-6-5-7-13-27)35(45)34(33)40(52)53-3/h5-9,12-19,22,30,45H,4,10-11,20-21,23H2,1-3H3,(H,41,46)(H,42,44)(H,48,49)(H,50,51)
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560n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against Protein-tyrosine phosphatase 1B (PTP 1B) was determined


J Med Chem 46: 3437-40 (2003)


Article DOI: 10.1021/jm034088d
BindingDB Entry DOI: 10.7270/Q2WW7H1Z
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Protein-tyrosine phosphatase alpha


(Homo sapiens (Human))
BDBM50131546
PNG
(2-[(4-{2-Acetylamino-2-[4-(3-hydroxy-2-methylcarba...)
Show SMILES CCc1cc(CC(NC(C)=O)C(=O)NCCCCOc2cccc(O)c2C(=O)NC)ccc1N(C(=O)C(O)=O)c1ccccc1C(O)=O
Show InChI InChI=1S/C34H38N4O10/c1-4-22-18-21(14-15-25(22)38(32(43)34(46)47)26-11-6-5-10-23(26)33(44)45)19-24(37-20(2)39)30(41)36-16-7-8-17-48-28-13-9-12-27(40)29(28)31(42)35-3/h5-6,9-15,18,24,40H,4,7-8,16-17,19H2,1-3H3,(H,35,42)(H,36,41)(H,37,39)(H,44,45)(H,46,47)
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830n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory constant against T cell protein tyrosine phosphatase


J Med Chem 46: 3437-40 (2003)


Article DOI: 10.1021/jm034088d
BindingDB Entry DOI: 10.7270/Q2WW7H1Z
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase alpha


(Homo sapiens (Human))
BDBM50131548
PNG
(4-[4-(2-Acetylamino-3-{4-[(2-carboxy-phenyl)-oxaly...)
Show SMILES CCc1cc(CC(NC(C)=O)C(=O)NCCCCOc2ccc(c(O)c2C(=O)OC)-c2ccccc2)ccc1N(C(=O)C(O)=O)c1ccccc1C(O)=O
Show InChI InChI=1S/C40H41N3O11/c1-4-26-22-25(16-18-31(26)43(37(47)39(50)51)32-15-9-8-14-29(32)38(48)49)23-30(42-24(2)44)36(46)41-20-10-11-21-54-33-19-17-28(27-12-6-5-7-13-27)35(45)34(33)40(52)53-3/h5-9,12-19,22,30,45H,4,10-11,20-21,23H2,1-3H3,(H,41,46)(H,42,44)(H,48,49)(H,50,51)
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840n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory constant against T cell protein tyrosine phosphatase


J Med Chem 46: 3437-40 (2003)


Article DOI: 10.1021/jm034088d
BindingDB Entry DOI: 10.7270/Q2WW7H1Z
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase alpha


(Homo sapiens (Human))
BDBM50131551
PNG
(2-carboxy(2-ethyl-4-{2-methylcarboxamido-2-[4-(2-m...)
Show SMILES CCc1cc(CC(NC(C)=O)C(=O)NCCCCOc2ccccc2C(=O)OC)ccc1N(C(=O)C(O)=O)c1ccccc1C(O)=O
Show InChI InChI=1S/C34H37N3O10/c1-4-23-19-22(15-16-27(23)37(31(40)33(43)44)28-13-7-5-11-24(28)32(41)42)20-26(36-21(2)38)30(39)35-17-9-10-18-47-29-14-8-6-12-25(29)34(45)46-3/h5-8,11-16,19,26H,4,9-10,17-18,20H2,1-3H3,(H,35,39)(H,36,38)(H,41,42)(H,43,44)
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860n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory constant against T cell protein tyrosine phosphatase


J Med Chem 46: 3437-40 (2003)


Article DOI: 10.1021/jm034088d
BindingDB Entry DOI: 10.7270/Q2WW7H1Z
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 2


(Homo sapiens (Human))
BDBM13971
PNG
(1:1 racemic mixture | 2-({4-[2-acetamido-2-(pentyl...)
Show SMILES CCCCCNC(=O)C(Cc1ccc(N(C(=O)C(O)=O)c2ccccc2C(O)=O)c(CC)c1)NC(C)=O
Show InChI InChI=1S/C27H33N3O7/c1-4-6-9-14-28-24(32)21(29-17(3)31)16-18-12-13-22(19(5-2)15-18)30(25(33)27(36)37)23-11-8-7-10-20(23)26(34)35/h7-8,10-13,15,21H,4-6,9,14,16H2,1-3H3,(H,28,32)(H,29,31)(H,34,35)(H,36,37)
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900n/an/an/an/an/an/an/an/a



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...


J Med Chem 46: 2093-103 (2003)


Article DOI: 10.1021/jm0205696
BindingDB Entry DOI: 10.7270/Q26H4FPH
More data for this
Ligand-Target Pair
Protein-Tyrosine Phosphatase 1B (PTP1B)


(Homo sapiens (Human))
BDBM13953
PNG
(1:1 racemic mixture | 2-({4-[2-acetamido-2-(pentyl...)
Show SMILES CCCCCNC(=O)C(Cc1ccc(N(C(=O)C(O)=O)c2ccccc2C(O)=O)c2ccccc12)NC(C)=O
Show InChI InChI=1S/C29H31N3O7/c1-3-4-9-16-30-26(34)23(31-18(2)33)17-19-14-15-25(21-11-6-5-10-20(19)21)32(27(35)29(38)39)24-13-8-7-12-22(24)28(36)37/h5-8,10-15,23H,3-4,9,16-17H2,1-2H3,(H,30,34)(H,31,33)(H,36,37)(H,38,39)
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1.10E+3n/an/an/an/an/an/an/an/a



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...


J Med Chem 46: 2093-103 (2003)


Article DOI: 10.1021/jm0205696
BindingDB Entry DOI: 10.7270/Q26H4FPH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein phosphatase non-receptor type 2


(Homo sapiens (Human))
BDBM13953
PNG
(1:1 racemic mixture | 2-({4-[2-acetamido-2-(pentyl...)
Show SMILES CCCCCNC(=O)C(Cc1ccc(N(C(=O)C(O)=O)c2ccccc2C(O)=O)c2ccccc12)NC(C)=O
Show InChI InChI=1S/C29H31N3O7/c1-3-4-9-16-30-26(34)23(31-18(2)33)17-19-14-15-25(21-11-6-5-10-20(19)21)32(27(35)29(38)39)24-13-8-7-12-22(24)28(36)37/h5-8,10-15,23H,3-4,9,16-17H2,1-2H3,(H,30,34)(H,31,33)(H,36,37)(H,38,39)
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1.10E+3n/an/an/an/an/an/an/an/a



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...


J Med Chem 46: 2093-103 (2003)


Article DOI: 10.1021/jm0205696
BindingDB Entry DOI: 10.7270/Q26H4FPH
More data for this
Ligand-Target Pair
Protein-Tyrosine Phosphatase 1B (PTP1B)


(Homo sapiens (Human))
BDBM13971
PNG
(1:1 racemic mixture | 2-({4-[2-acetamido-2-(pentyl...)
Show SMILES CCCCCNC(=O)C(Cc1ccc(N(C(=O)C(O)=O)c2ccccc2C(O)=O)c(CC)c1)NC(C)=O
Show InChI InChI=1S/C27H33N3O7/c1-4-6-9-14-28-24(32)21(29-17(3)31)16-18-12-13-22(19(5-2)15-18)30(25(33)27(36)37)23-11-8-7-10-20(23)26(34)35/h7-8,10-13,15,21H,4-6,9,14,16H2,1-3H3,(H,28,32)(H,29,31)(H,34,35)(H,36,37)
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1.20E+3n/an/an/an/an/an/an/an/a



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...


J Med Chem 46: 2093-103 (2003)


Article DOI: 10.1021/jm0205696
BindingDB Entry DOI: 10.7270/Q26H4FPH
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Protein-Tyrosine Phosphatase 1B (PTP1B)


(Homo sapiens (Human))
BDBM13972
PNG
(1:1 racemic mixture | 2-({4-[2-acetamido-2-(pentyl...)
Show SMILES CCCCCNC(=O)C(Cc1ccc(N(C(=O)C(O)=O)c2ccccc2C(O)=O)c(c1)C(C)C)NC(C)=O
Show InChI InChI=1S/C28H35N3O7/c1-5-6-9-14-29-25(33)22(30-18(4)32)16-19-12-13-24(21(15-19)17(2)3)31(26(34)28(37)38)23-11-8-7-10-20(23)27(35)36/h7-8,10-13,15,17,22H,5-6,9,14,16H2,1-4H3,(H,29,33)(H,30,32)(H,35,36)(H,37,38)
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1.20E+3n/an/an/an/an/an/an/an/a



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...


J Med Chem 46: 2093-103 (2003)


Article DOI: 10.1021/jm0205696
BindingDB Entry DOI: 10.7270/Q26H4FPH
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Tyrosine-protein phosphatase non-receptor type 2


(Homo sapiens (Human))
BDBM13972
PNG
(1:1 racemic mixture | 2-({4-[2-acetamido-2-(pentyl...)
Show SMILES CCCCCNC(=O)C(Cc1ccc(N(C(=O)C(O)=O)c2ccccc2C(O)=O)c(c1)C(C)C)NC(C)=O
Show InChI InChI=1S/C28H35N3O7/c1-5-6-9-14-29-25(33)22(30-18(4)32)16-19-12-13-24(21(15-19)17(2)3)31(26(34)28(37)38)23-11-8-7-10-20(23)27(35)36/h7-8,10-13,15,17,22H,5-6,9,14,16H2,1-4H3,(H,29,33)(H,30,32)(H,35,36)(H,37,38)
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1.20E+3n/an/an/an/an/an/an/an/a



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...


J Med Chem 46: 2093-103 (2003)


Article DOI: 10.1021/jm0205696
BindingDB Entry DOI: 10.7270/Q26H4FPH
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 2


(Homo sapiens (Human))
BDBM13973
PNG
(2-({4-[2-acetamido-2-(pentylcarbamoyl)ethyl]-2-(2-...)
Show SMILES CCCCCNC(=O)C(Cc1ccc(N(C(=O)C(O)=O)c2ccccc2C(O)=O)c(CCO)c1)NC(C)=O
Show InChI InChI=1S/C27H33N3O8/c1-3-4-7-13-28-24(33)21(29-17(2)32)16-18-10-11-22(19(15-18)12-14-31)30(25(34)27(37)38)23-9-6-5-8-20(23)26(35)36/h5-6,8-11,15,21,31H,3-4,7,12-14,16H2,1-2H3,(H,28,33)(H,29,32)(H,35,36)(H,37,38)
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1.50E+3n/an/an/an/an/an/an/an/a



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...


J Med Chem 46: 2093-103 (2003)


Article DOI: 10.1021/jm0205696
BindingDB Entry DOI: 10.7270/Q26H4FPH
More data for this
Ligand-Target Pair
Protein-Tyrosine Phosphatase 1B (PTP1B)


(Homo sapiens (Human))
BDBM13973
PNG
(2-({4-[2-acetamido-2-(pentylcarbamoyl)ethyl]-2-(2-...)
Show SMILES CCCCCNC(=O)C(Cc1ccc(N(C(=O)C(O)=O)c2ccccc2C(O)=O)c(CCO)c1)NC(C)=O
Show InChI InChI=1S/C27H33N3O8/c1-3-4-7-13-28-24(33)21(29-17(2)32)16-18-10-11-22(19(15-18)12-14-31)30(25(34)27(37)38)23-9-6-5-8-20(23)26(35)36/h5-6,8-11,15,21,31H,3-4,7,12-14,16H2,1-2H3,(H,28,33)(H,29,32)(H,35,36)(H,37,38)
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1.50E+3n/an/an/an/an/an/an/an/a



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...


J Med Chem 46: 2093-103 (2003)


Article DOI: 10.1021/jm0205696
BindingDB Entry DOI: 10.7270/Q26H4FPH
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50131551
PNG
(2-carboxy(2-ethyl-4-{2-methylcarboxamido-2-[4-(2-m...)
Show SMILES CCc1cc(CC(NC(C)=O)C(=O)NCCCCOc2ccccc2C(=O)OC)ccc1N(C(=O)C(O)=O)c1ccccc1C(O)=O
Show InChI InChI=1S/C34H37N3O10/c1-4-23-19-22(15-16-27(23)37(31(40)33(43)44)28-13-7-5-11-24(28)32(41)42)20-26(36-21(2)38)30(39)35-17-9-10-18-47-29-14-8-6-12-25(29)34(45)46-3/h5-8,11-16,19,26H,4,9-10,17-18,20H2,1-3H3,(H,35,39)(H,36,38)(H,41,42)(H,43,44)
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1.60E+3n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against Protein-tyrosine phosphatase 1B (PTP 1B) was determined


J Med Chem 46: 3437-40 (2003)


Article DOI: 10.1021/jm034088d
BindingDB Entry DOI: 10.7270/Q2WW7H1Z
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Protein-Tyrosine Phosphatase 1B (PTP1B)


(Homo sapiens (Human))
BDBM13974
PNG
(1:1 racemic mixture | 2-({4-[2-acetamido-2-(pentyl...)
Show SMILES CCCCCNC(=O)C(Cc1ccc(N(C(=O)C(O)=O)c2ccccc2C(O)=O)c(c1)N1CCCCC1)NC(C)=O
Show InChI InChI=1S/C30H38N4O7/c1-3-4-8-15-31-27(36)23(32-20(2)35)18-21-13-14-25(26(19-21)33-16-9-5-10-17-33)34(28(37)30(40)41)24-12-7-6-11-22(24)29(38)39/h6-7,11-14,19,23H,3-5,8-10,15-18H2,1-2H3,(H,31,36)(H,32,35)(H,38,39)(H,40,41)
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2.00E+3n/an/an/an/an/an/an/an/a



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...


J Med Chem 46: 2093-103 (2003)


Article DOI: 10.1021/jm0205696
BindingDB Entry DOI: 10.7270/Q26H4FPH
More data for this
Ligand-Target Pair
rRNA adenine N-6-methyltransferase


(Streptococcus pneumoniae)
BDBM50081297
PNG
(1-[4-Amino-6-(indan-2-ylamino)-[1,3,5]triazin-2-yl...)
Show SMILES Nc1nc(NC2Cc3ccccc3C2)nc(n1)N1CCC(CC1)C(=O)NCCc1c[nH]c2ccccc12
Show InChI InChI=1S/C28H32N8O/c29-26-33-27(32-22-15-19-5-1-2-6-20(19)16-22)35-28(34-26)36-13-10-18(11-14-36)25(37)30-12-9-21-17-31-24-8-4-3-7-23(21)24/h1-8,17-18,22,31H,9-16H2,(H,30,37)(H3,29,32,33,34,35)
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2.00E+3n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against ErmAM methylase


J Med Chem 42: 3852-9 (1999)


BindingDB Entry DOI: 10.7270/Q21Z43MD
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase alpha


(Homo sapiens (Human))
BDBM50131544
PNG
(6-[4-(2-Acetylamino-3-{4-[(2-carboxy-phenyl)-oxaly...)
Show SMILES CCc1cc(CC(NC(C)=O)C(=O)NCCCCOc2ccc(Br)c(O)c2C(=O)OC)ccc1N(C(=O)C(O)=O)c1ccccc1C(O)=O
Show InChI InChI=1S/C34H36BrN3O11/c1-4-21-17-20(11-13-25(21)38(31(42)33(45)46)26-10-6-5-9-22(26)32(43)44)18-24(37-19(2)39)30(41)36-15-7-8-16-49-27-14-12-23(35)29(40)28(27)34(47)48-3/h5-6,9-14,17,24,40H,4,7-8,15-16,18H2,1-3H3,(H,36,41)(H,37,39)(H,43,44)(H,45,46)
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2.60E+3n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory constant against T cell protein tyrosine phosphatase


J Med Chem 46: 3437-40 (2003)


Article DOI: 10.1021/jm034088d
BindingDB Entry DOI: 10.7270/Q2WW7H1Z
More data for this
Ligand-Target Pair
calcineurin


(Homo sapiens (Human))
BDBM50131547
PNG
(2-(N-(4-(2-acetamido-3-(4-(5-chloro-3-hydroxy-2-(m...)
Show SMILES CCc1cc(CC(NC(C)=O)C(=O)NCCCCOc2cc(Cl)cc(O)c2C(=O)OC)ccc1N(C(=O)C(O)=O)c1ccccc1C(O)=O
Show InChI InChI=1S/C34H36ClN3O11/c1-4-21-15-20(11-12-25(21)38(31(42)33(45)46)26-10-6-5-9-23(26)32(43)44)16-24(37-19(2)39)30(41)36-13-7-8-14-49-28-18-22(35)17-27(40)29(28)34(47)48-3/h5-6,9-12,15,17-18,24,40H,4,7-8,13-14,16H2,1-3H3,(H,36,41)(H,37,39)(H,43,44)(H,45,46)
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against (calcineurin) was determined


J Med Chem 46: 3437-40 (2003)


Article DOI: 10.1021/jm034088d
BindingDB Entry DOI: 10.7270/Q2WW7H1Z
More data for this
Ligand-Target Pair
Receptor-type tyrosine-protein phosphatase F (LAR)


(Homo sapiens (Human))
BDBM50131547
PNG
(2-(N-(4-(2-acetamido-3-(4-(5-chloro-3-hydroxy-2-(m...)
Show SMILES CCc1cc(CC(NC(C)=O)C(=O)NCCCCOc2cc(Cl)cc(O)c2C(=O)OC)ccc1N(C(=O)C(O)=O)c1ccccc1C(O)=O
Show InChI InChI=1S/C34H36ClN3O11/c1-4-21-15-20(11-12-25(21)38(31(42)33(45)46)26-10-6-5-9-23(26)32(43)44)16-24(37-19(2)39)30(41)36-13-7-8-14-49-28-18-22(35)17-27(40)29(28)34(47)48-3/h5-6,9-12,15,17-18,24,40H,4,7-8,13-14,16H2,1-3H3,(H,36,41)(H,37,39)(H,43,44)(H,45,46)
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against SH-domain containing phosphotyrosine phosphatase-2 (Tyrosine phosphatase SHP2) was determined


J Med Chem 46: 3437-40 (2003)


Article DOI: 10.1021/jm034088d
BindingDB Entry DOI: 10.7270/Q2WW7H1Z
More data for this
Ligand-Target Pair
Leukocyte common antigen


(Homo sapiens (Human))
BDBM50131547
PNG
(2-(N-(4-(2-acetamido-3-(4-(5-chloro-3-hydroxy-2-(m...)
Show SMILES CCc1cc(CC(NC(C)=O)C(=O)NCCCCOc2cc(Cl)cc(O)c2C(=O)OC)ccc1N(C(=O)C(O)=O)c1ccccc1C(O)=O
Show InChI InChI=1S/C34H36ClN3O11/c1-4-21-15-20(11-12-25(21)38(31(42)33(45)46)26-10-6-5-9-23(26)32(43)44)16-24(37-19(2)39)30(41)36-13-7-8-14-49-28-18-22(35)17-27(40)29(28)34(47)48-3/h5-6,9-12,15,17-18,24,40H,4,7-8,13-14,16H2,1-3H3,(H,36,41)(H,37,39)(H,43,44)(H,45,46)
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against CD45 tyrosine phosphatase was determined


J Med Chem 46: 3437-40 (2003)


Article DOI: 10.1021/jm034088d
BindingDB Entry DOI: 10.7270/Q2WW7H1Z
More data for this
Ligand-Target Pair
rRNA adenine N-6-methyltransferase


(Streptococcus pneumoniae)
BDBM50081299
PNG
(CHEMBL125249 | N-(5-Fluoro-indan-2-yl)-6-piperidin...)
Show SMILES Nc1nc(NC2Cc3ccc(F)cc3C2)nc(n1)N1CCCCC1
Show InChI InChI=1S/C17H21FN6/c18-13-5-4-11-9-14(10-12(11)8-13)20-16-21-15(19)22-17(23-16)24-6-2-1-3-7-24/h4-5,8,14H,1-3,6-7,9-10H2,(H3,19,20,21,22,23)
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3.00E+3n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against ErmAM methylase


J Med Chem 42: 3852-9 (1999)


BindingDB Entry DOI: 10.7270/Q21Z43MD
More data for this
Ligand-Target Pair
Cdc25C


(Homo sapiens (Human))
BDBM50131547
PNG
(2-(N-(4-(2-acetamido-3-(4-(5-chloro-3-hydroxy-2-(m...)
Show SMILES CCc1cc(CC(NC(C)=O)C(=O)NCCCCOc2cc(Cl)cc(O)c2C(=O)OC)ccc1N(C(=O)C(O)=O)c1ccccc1C(O)=O
Show InChI InChI=1S/C34H36ClN3O11/c1-4-21-15-20(11-12-25(21)38(31(42)33(45)46)26-10-6-5-9-23(26)32(43)44)16-24(37-19(2)39)30(41)36-13-7-8-14-49-28-18-22(35)17-27(40)29(28)34(47)48-3/h5-6,9-12,15,17-18,24,40H,4,7-8,13-14,16H2,1-3H3,(H,36,41)(H,37,39)(H,43,44)(H,45,46)
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against cell division cycle 25 degree C (Cdc25 C) was determined


J Med Chem 46: 3437-40 (2003)


Article DOI: 10.1021/jm034088d
BindingDB Entry DOI: 10.7270/Q2WW7H1Z
More data for this
Ligand-Target Pair
rRNA adenine N-6-methyltransferase


(Streptococcus pneumoniae)
BDBM50081279
PNG
(6-(3-Amino-phenyl)-N-indan-2-yl-[1,3,5]triazine-2,...)
Show SMILES Nc1cccc(c1)-c1nc(N)nc(NC2Cc3ccccc3C2)n1
Show InChI InChI=1S/C18H18N6/c19-14-7-3-6-13(8-14)16-22-17(20)24-18(23-16)21-15-9-11-4-1-2-5-12(11)10-15/h1-8,15H,9-10,19H2,(H3,20,21,22,23,24)
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4.00E+3n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against ErmAM methylase


J Med Chem 42: 3852-9 (1999)


BindingDB Entry DOI: 10.7270/Q21Z43MD
More data for this
Ligand-Target Pair
rRNA adenine N-6-methyltransferase


(Streptococcus pneumoniae)
BDBM50081285
PNG
(CHEMBL124572 | N-(5-Methoxy-indan-2-yl)-6-piperidi...)
Show SMILES COc1ccc2CC(Cc2c1)Nc1nc(N)nc(n1)N1CCCCC1
Show InChI InChI=1S/C18H24N6O/c1-25-15-6-5-12-9-14(10-13(12)11-15)20-17-21-16(19)22-18(23-17)24-7-3-2-4-8-24/h5-6,11,14H,2-4,7-10H2,1H3,(H3,19,20,21,22,23)
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6.00E+3n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against ErmAM methylase


J Med Chem 42: 3852-9 (1999)


BindingDB Entry DOI: 10.7270/Q21Z43MD
More data for this
Ligand-Target Pair
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