Author results

1Q1M
  • Download 1q1m
  • View 1q1m
Molmil generated image of 1q1m
A HIGHLY EFFICIENT APPROACH TO A SELECTIVE AND CELL ACTIVE PTP1B INHIBITORS
Descriptor:Protein-tyrosine phosphatase, non-receptor type 1, 5-{2-FLUORO-5-[3-(3-HYDROXY-2-METHOXYCARBONYL-PHENOXY)-PROPENYL]-PHENYL}-ISOXAZOLE-3-CARBOXYLIC ACID
Authors:Liu, G., Xin, Z., Pei, Z., Hajduk, P.J., Abad-Zapatero, C., Hutchins, C.W., Zhao, H., Lubben, T.H., Ballaron, S.J., Haasch, D.L., Kaszubska, W., Rondinone, C.M., Trevillyan, J.M., Jirousek, M.R.
Deposit date:2003-07-22
Release date:2003-09-16
Last modified:2017-10-11
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Fragment screening and assembly: a highly efficient approach to a selective and cell active protein tyrosine phosphatase 1B inhibitor.
J.Med.Chem., 46, 2003
1ONY
  • Download 1ony
  • View 1ony
Molmil generated image of 1ony
OXALYL-ARYL-AMINO BENZOIC ACID INHIBITORS OF PTP1B, COMPOUND 17
Descriptor:Protein-tyrosine phosphatase, non-receptor type 1, 2-{[2-(2-CARBAMOYL-VINYL)-4-(2-METHANESULFONYLAMINO-2-PENTYLCARBAMOYL-ETHYL)-PHENYL]-OXALYL-AMINO}-BENZOIC ACID
Authors:Liu, G., Szczepankiewicz, B.G., Pei, Z., Janowich, D.A., Xin, Z., Hadjuk, P.J., Abad-Zapatero, C., Liang, H., Hutchins, C.W., Fesik, S.W., Ballaron, S.J., Stashko, M.A., Lubben, T., Mika, A.K., Zinker, B.A., Trevillyan, J.M., Jirousek, M.R.
Deposit date:2003-03-02
Release date:2003-05-20
Last modified:2017-10-11
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:Discovery and Structure-Activity Relationship of Oxalylarylaminobenzoic Acids as Inhibitors of Protein Tyrosine Phosphatase 1B
J.Med.Chem., 46, 2003
1ONZ
  • Download 1onz
  • View 1onz
Molmil generated image of 1onz
OXALYL-ARYL-AMINO BENZOIC ACID INHIBITORS OF PTP1B, COMPOUND 8B
Descriptor:Protein-tyrosine phosphatase, non-receptor type 1, 2-[(7-HYDROXY-NAPHTHALEN-1-YL)-OXALYL-AMINO]-BENZOIC ACID
Authors:Liu, G., Szczepankiewicz, B.G., Pei, Z., Janowich, D.A., Xin, Z., Hadjuk, P.J., Abad-Zapatero, C., Liang, H., Hutchins, C.W., Fesik, S.W., Ballaron, S.J., Stashko, M.A., Lubben, T., Mika, A.K., Zinker, B.A., Trevillyan, J.M., Jirousek, M.R.
Deposit date:2003-03-02
Release date:2003-05-20
Last modified:2017-10-11
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Discovery and Structure-Activity Relationship of Oxalylarylaminobenzoic Acids as Inhibitors of Protein Tyrosine Phosphatase 1B
J.Med.Chem., 46, 2003
1NL9
  • Download 1nl9
  • View 1nl9
Molmil generated image of 1nl9
POTENT, SELECTIVE PROTEIN TYROSINE PHOSPHATASE 1B INHIBITOR COMPOUND 12 USING A LINKED-FRAGMENT STRATEGY
Descriptor:Protein-tyrosine phosphatase, non-receptor type 1, 2-{[4-(2-ACETYLAMINO-2-PENTYLCARBAMOYL-ETHYL)-NAPHTHALEN-1-YL]-OXALYL-AMINO}-BENZOIC ACID
Authors:Szczepankiewicz, B.G., Liu, G., Hajduk, P.J., Abad-Zapatero, C., Pei, Z., Xin, Z., Lubben, T., Trevillyan, J.M., Stashko, M.A., Ballaron, S.J., Liang, H., Huang, F., Hutchins, C.W., Fesik, S.W., Jirousek, M.R.
Deposit date:2003-01-06
Release date:2003-04-08
Last modified:2017-10-11
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Discovery of a Potent, Selective Protein Tyrosine Phosphatase 1B Inhibitor Using a Linked-Fragment Strategy
J.Am.Chem.Soc., 125, 2003
1NNY
  • Download 1nny
  • View 1nny
Molmil generated image of 1nny
POTENT, SELECTIVE PROTEIN TYROSINE PHOSPHATASE 1B INHIBITOR COMPOUND 23 USING A LINKED-FRAGMENT STRATEGY
Descriptor:Protein-tyrosine phosphatase, non-receptor type 1, 3-({5-[(N-ACETYL-3-{4-[(CARBOXYCARBONYL)(2-CARBOXYPHENYL)AMINO]-1-NAPHTHYL}-L-ALANYL)AMINO]PENTYL}OXY)-2-NAPHTHOIC ACID
Authors:Szczepankiewicz, B.G., Liu, G., Hajduk, P.J., Abad-Zapatero, C., Pei, Z., Xin, Z., Lubben, T., Trevillyan, J.M., Stashko, M.A., Ballaron, S.J., Liang, H., Huang, F., Hutchins, C.W., Fesik, S.W., Jirousek, M.R.
Deposit date:2003-01-14
Release date:2003-04-08
Last modified:2017-10-11
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Discovery of a Potent, Selective Protein Tyrosine Phosphatase 1B Inhibitor Using a Linked-Fragment Strategy
J.Am.Chem.Soc., 125, 2003
1NO6
  • Download 1no6
  • View 1no6
Molmil generated image of 1no6
POTENT, SELECTIVE PROTEIN TYROSINE PHOSPHATASE 1B INHIBITOR COMPOUND 5 USING A LINKED-FRAGMENT STRATEGY
Descriptor:Protein-tyrosine phosphatase, non-receptor type 1, 2-[(CARBOXYCARBONYL)(1-NAPHTHYL)AMINO]BENZOIC ACID
Authors:Szczepankiewicz, B.G., Liu, G., Hajduk, P.J., Abad-Zapatero, C., Pei, Z., Xin, Z., Lubben, T., Trevillyan, J.M., Stashko, M.A., Ballaron, S.J., Liang, H., Huang, F., Hutchins, C.W., Fesik, S.W., Jirousek, M.R.
Deposit date:2003-01-15
Release date:2003-04-08
Last modified:2017-10-11
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Discovery of a Potent, Selective Protein Tyrosine Phosphatase 1B Inhibitor Using a Linked-Fragment Strategy
J.Am.Chem.Soc., 125, 2003
1NZ7
  • Download 1nz7
  • View 1nz7
Molmil generated image of 1nz7
POTENT, SELECTIVE INHIBITORS OF PROTEIN TYROSINE PHOSPHATASE 1B USING A SECOND PHOSPHOTYROSINE BINDING SITE, COMPLEXED WITH COMPOUND 19.
Descriptor:Protein-tyrosine phosphatase, non-receptor type 1, 2-[(4-{2-ACETYLAMINO-2-[4-(1-CARBOXY-3-METHYLSULFANYL-PROPYLCARBAMOYL)-BUTYLCARBAMOYL]-ETHYL}-2-ETHYL-PHENYL)-OXALYL-AMINO]-BENZOIC ACID
Authors:Xin, Z., Oost, T.K., Abad-Zapatero, C., Hajduk, P.J., Pei, Z., Szczepankiewicz, B.G., Hutchins, C.W., Ballaron, S.J., Stashko, M.A., Lubben, T., Trevillyan, J.M., Jirousek, M.R., Liu, G.
Deposit date:2003-02-16
Release date:2003-05-20
Last modified:2017-10-11
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Potent, Selective Inhibitors of Protein Tyrosine Phosphatase 1B
BIOORG.MED.CHEM.LETT., 13, 2003
1PH0
  • Download 1ph0
  • View 1ph0
Molmil generated image of 1ph0
NON-CARBOXYLIC ACID-CONTAINING INHIBITOR OF PTP1B TARGETING THE SECOND PHOSPHOTYROSINE SITE
Descriptor:Protein-tyrosine phosphatase, non-receptor type 1, 2-{4-[2-(S)-ALLYLOXYCARBONYLAMINO-3-{4-[(2-CARBOXY-PHENYL)-OXALYL-AMINO]-PHENYL}-PROPIONYLAMINO]-BUTOXY}-6-HYDROXY-BENZOIC ACID METHYL ESTER
Authors:Liu, G., Xin, Z., Liang, H., Abad-Zapatero, C., Hajduk, P., Janowick, D., Szczepankiewicz, B., Pei, Z., Hutchins, C.W., Ballaron, S.J.
Deposit date:2003-05-29
Release date:2003-07-29
Last modified:2017-10-11
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Selective Protein Tyrosine Phosphatase 1B Inhibitors: Targeting the Second Phosphotyrosine Binding Site with Non-Carboxylic Acid-Containing Ligands.
J.Med.Chem., 46, 2003
1QXK
  • Download 1qxk
  • View 1qxk
Molmil generated image of 1qxk
MONOACID-BASED, CELL PERMEABLE, SELECTIVE INHIBITORS OF PROTEIN TYROSINE PHOSPHATASE 1B
Descriptor:Protein-tyrosine phosphatase, non-receptor type 1, 2-{4-[2-ACETYLAMINO-3-(4-CARBOXYMETHOXY-3-HYDROXY-PHENYL)-PROPIONYLAMINO]-BUTOXY}-6-HYDROXY-BENZOIC ACID METHYL ESTER
Authors:Xin, Z., Liu, G., Abad-Zapatero, C., Pei, Z., Szczepankiewick, B.G., Li, X., Zhang, T., Hutchins, C.W., Hajduk, P.J., Ballaron, S.J., Stashko, M.A., Lubben, T.H., Trevillyan, J.M., Jirousek, M.R.
Deposit date:2003-09-08
Release date:2003-10-28
Last modified:2017-10-11
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Identification of a Monoacid-Based, Cell Permeable, Selective Inhibitor of Protein Tyrosine Phosphatase 1B
BIOORG.MED.CHEM.LETT., 13, 2003
1XBO
  • Download 1xbo
  • View 1xbo
Molmil generated image of 1xbo
PTP1B COMPLEXED WITH ISOXAZOLE CARBOXYLIC ACID
Descriptor:Protein-tyrosine phosphatase, non-receptor type 1, 5-(3-{3-[3-HYDROXY-2-(METHOXYCARBONYL)PHENOXY]PROPENYL}PHENYL)-4-(HYDROXYMETHYL)ISOXAZOLE-3-CARBOXYLIC ACID
Authors:Zhao, H., Liu, G., Xin, Z., Serby, M., Pei, Z., Szczepankiewicz, B.G., Hajduk, P.J., Abad-Zapatero, C., Hutchins, C.W., Lubben, T.H., Ballaron, S.J., Hassach, D.L., Kaszubska, W., Rondinone, C.M., Trevillyan, J.M., Jirousek, M.R.
Deposit date:2004-08-31
Release date:2004-10-19
Last modified:2017-10-11
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Isoxazole carboxylic acids as protein tyrosine phosphatase 1B (PTP1B) inhibitors.
Bioorg.Med.Chem.Lett., 14, 2004
1PYN
  • Download 1pyn
  • View 1pyn
Molmil generated image of 1pyn
DUAL-SITE POTENT, SELECTIVE PROTEIN TYROSINE PHOSPHATASE 1B INHIBITOR USING A LINKED FRAGMENT STRATEGY AND A MALONATE HEAD ON THE FIRST SITE
Descriptor:Protein-tyrosine phosphatase, non-receptor type 1, 2-(4-{2-TERT-BUTOXYCARBONYLAMINO-2-[4-(3-HYDROXY-2-METHOXYCARBONYL-PHENOXY)-BUTYLCARBAMOYL]-ETHYL}-PHENOXY)-MALONIC ACID
Authors:Szczepankiewicz, B.G., Liu, G., Hajduk, P.J., Abad-Zapatero, C., Zhonghua, P., Lubben, T., Trevillyan, J.M., Stashko, M., Ballaron, S.J., Liang, H.
Deposit date:2003-07-09
Release date:2003-09-16
Last modified:2017-10-11
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Discovery and SAR of novel, potent and selective protein tyrosine phosphatase 1B inhibitors.
Bioorg.Med.Chem.Lett., 13, 2003
2GMX
  • Download 2gmx
  • View 2gmx
Molmil generated image of 2gmx
SELECTIVE AMINOPYRIDINE-BASED C-JUN N-TERMINAL KINASE INHIBITORS WITH CELLULAR ACTIVITY
Descriptor:Mitogen-activated protein kinase 8, C-jun-amino-terminal kinase-interacting protein 1, SULFATE ION, ...
Authors:Abad-Zapatero, C.
Deposit date:2006-04-07
Release date:2006-06-06
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (3.5 Å)
Cite:Aminopyridine-Based c-Jun N-Terminal Kinase Inhibitors with Cellular Activity and Minimal Cross-Kinase Activity.
J.Med.Chem., 49, 2006
5TEG
  • Download 5teg
  • View 5teg
Molmil generated image of 5teg
CRYSTAL STRUCTURE OF HSETD8 IN COMPLEX WITH HISTONE H4K20 NORLEUCINE MUTANT PEPTIDE AND S-ADENOSYLMETHIONINE
Descriptor:N-lysine methyltransferase KMT5A, Histone H4 mutant peptide with H4K20norleucine, S-ADENOSYLMETHIONINE
Authors:Judge, R.A., Petros, A.M.
Deposit date:2016-09-21
Release date:2016-12-07
Last modified:2018-04-25
Method:X-RAY DIFFRACTION (1.3 Å)
Cite:Turning a Substrate Peptide into a Potent Inhibitor for the Histone Methyltransferase SETD8.
ACS Med Chem Lett, 7, 2016
5UEU
  • Download 5ueu
  • View 5ueu
Molmil generated image of 5ueu
BRD4_BD2_A-1107604
Descriptor:Bromodomain-containing protein 4, methyl [(6S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]acetate
Authors:Park, C.H.
Deposit date:2017-01-03
Release date:2017-05-10
Last modified:2017-05-24
Method:X-RAY DIFFRACTION (2.26 Å)
Cite:Fragment-Based, Structure-Enabled Discovery of Novel Pyridones and Pyridone Macrocycles as Potent Bromodomain and Extra-Terminal Domain (BET) Family Bromodomain Inhibitors.
J. Med. Chem., 60, 2017
5UEW
  • Download 5uew
  • View 5uew
Molmil generated image of 5uew
BRD2 BROMODOMAIN2 WITH A-1360579
Descriptor:Bromodomain-containing protein 2, N-[3-(4-methoxy-1-methyl-6-oxo-1,6-dihydropyridin-3-yl)-4-phenoxyphenyl]methanesulfonamide
Authors:Park, C.H.
Deposit date:2017-01-03
Release date:2017-05-10
Last modified:2017-05-24
Method:X-RAY DIFFRACTION (1.83 Å)
Cite:Fragment-Based, Structure-Enabled Discovery of Novel Pyridones and Pyridone Macrocycles as Potent Bromodomain and Extra-Terminal Domain (BET) Family Bromodomain Inhibitors.
J. Med. Chem., 60, 2017
5UEX
  • Download 5uex
  • View 5uex
Molmil generated image of 5uex
BRD4_BD2_A-1497627
Descriptor:Bromodomain-containing protein 4, 17-{[ethyl(dihydroxy)-lambda~4~-sulfanyl]amino}-11,13-difluoro-2-methyl-6,7,8,9-tetrahydrodibenzo[4,5:7,8][1,6]dioxacyclododecino[3,2-c]pyridin-3(2H)-one
Authors:Park, C.H.
Deposit date:2017-01-03
Release date:2017-05-10
Last modified:2017-05-24
Method:X-RAY DIFFRACTION (2.29 Å)
Cite:Fragment-Based, Structure-Enabled Discovery of Novel Pyridones and Pyridone Macrocycles as Potent Bromodomain and Extra-Terminal Domain (BET) Family Bromodomain Inhibitors.
J. Med. Chem., 60, 2017
5UEY
  • Download 5uey
  • View 5uey
Molmil generated image of 5uey
BRD4_BD2_A-1412838
Descriptor:Bromodomain-containing protein 4, 5-[2-(2,4-difluorophenoxy)-5-{[ethyl(dihydroxy)-lambda~4~-sulfanyl]amino}phenyl]-4-ethoxy-1-methylpyridin-2(1H)-one
Authors:Park, C.H.
Deposit date:2017-01-03
Release date:2017-05-10
Last modified:2017-05-24
Method:X-RAY DIFFRACTION (2.41 Å)
Cite:Fragment-Based, Structure-Enabled Discovery of Novel Pyridones and Pyridone Macrocycles as Potent Bromodomain and Extra-Terminal Domain (BET) Family Bromodomain Inhibitors.
J. Med. Chem., 60, 2017
5UEZ
  • Download 5uez
  • View 5uez
Molmil generated image of 5uez
BRD4_BD2_A-1342843
Descriptor:Bromodomain-containing protein 4, 5-methoxy-2-methyl-6-(2-phenoxyphenyl)pyridazin-3(2H)-one
Authors:Park, C.H.
Deposit date:2017-01-03
Release date:2017-05-10
Last modified:2017-05-24
Method:X-RAY DIFFRACTION (1.51 Å)
Cite:Fragment-Based, Structure-Enabled Discovery of Novel Pyridones and Pyridone Macrocycles as Potent Bromodomain and Extra-Terminal Domain (BET) Family Bromodomain Inhibitors.
J. Med. Chem., 60, 2017
5UF0
  • Download 5uf0
  • View 5uf0
Molmil generated image of 5uf0
BRD4_BD2-A-35165
Descriptor:Bromodomain-containing protein 4, 2-methyl-5-(methylamino)-6-phenylpyridazin-3(2H)-one
Authors:Park, C.H.
Deposit date:2017-01-03
Release date:2017-06-28
Method:X-RAY DIFFRACTION (1.35 Å)
Cite:Fragment-Based, Structure-Enabled Discovery of Novel Pyridones and Pyridone Macrocycles as Potent Bromodomain and Extra-Terminal Domain (BET) Family Bromodomain Inhibitors.
J. Med. Chem., 60, 2017
2H96
  • Download 2h96
  • View 2h96
Molmil generated image of 2h96
DISCOVERY OF POTENT, HIGHLY SELECTIVE, AND ORALLY BIOAVAILABLE PYRIDINE CARBOXAMIDE C-JUN NH2-TERMINAL KINASE INHIBITORS
Descriptor:Mitogen-activated protein kinase 8, C-jun-amino-terminal kinase-interacting protein 1, SULFATE ION, ...
Authors:Abad-Zapatero, C.
Deposit date:2006-06-09
Release date:2006-07-25
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (3 Å)
Cite:Discovery of potent, highly selective, and orally bioavailable pyridine carboxamide c-Jun NH2-terminal kinase inhibitors.
J.Med.Chem., 49, 2006