Author results

4D76
  • Download 4d76
  • View 4d76
Molmil generated image of 4d76
HUMAN FXIA IN COMPLEX WITH SMALL MOLECULE INHIBITORS.
Descriptor:COAGULATION FACTOR XI, GLYCEROL, N-[(2S)-1-({5-[(diaminomethylidene)amino]pentyl}amino)-1-oxo-3-phenylpropan-2-yl]-4-hydroxy-2-oxo-1,2-dihydroquinoline-6-carboxamide, ...
Authors:Sandmark, J., Oster, L., Jacso, T., Ullah, V., Redzick, A., Borjesson, U., Olsson, T., Norberg, M., Akerud, T.
Deposit date:2014-11-20
Release date:2016-01-20
Method:X-RAY DIFFRACTION (1.77 Å)
Cite:From Mm Fragments to Nm Compounds Using Iloe-NMR to Guide Linking of Compounds in Fragment Based Drug Discovery (Fbdd).
To be Published
4D7F
  • Download 4d7f
  • View 4d7f
Molmil generated image of 4d7f
HUMAN FXIA IN COMPLEX WITH SMALL MOLECULE INHIBITORS.
Descriptor:COAGULATION FACTOR XI, GLYCEROL, N-[(2S)-1-({4-[(diaminomethylidene)amino]butyl}amino)-1-oxo-3-phenylpropan-2-yl]-4-hydroxy-2-oxo-1,2-dihydroquinoline-6-carboxamide, ...
Authors:Sandmark, J., Oster, L., Jacso, T., Ullah, V., Redzick, A., Borjesson, U., Olsson, T., Norberg, M., Akerud, T.
Deposit date:2014-11-24
Release date:2016-01-20
Method:X-RAY DIFFRACTION (1.62 Å)
Cite:From Mm Fragments to Nm Compounds Using Iloe-NMR to Guide Linking of Compounds in Fragment Based Drug Discovery (Fbdd).
To be Published
4D7G
  • Download 4d7g
  • View 4d7g
Molmil generated image of 4d7g
HUMAN FXIA IN COMPLEX WITH SMALL MOLECULE INHIBITORS.
Descriptor:COAGULATION FACTOR XIA, GLYCEROL, N-[(1S)-1-benzyl-2-(3-guanidinopropylamino)-2-oxo-ethyl]-4-hydroxy-2-oxo-1H-quinoline-6-carboxamide, ...
Authors:Sandmark, J., Oster, L., Jacso, T., Ullah, V., Redzick, A., Borjesson, U., Olsson, T., Norberg, M., Akerud, T.
Deposit date:2014-11-24
Release date:2016-01-20
Method:X-RAY DIFFRACTION (2.33 Å)
Cite:From Mm Fragments to Nm Compounds Using Iloe-NMR to Guide Linking of Compounds in Fragment Based Drug Discovery (Fbdd).
To be Published
4CR5
  • Download 4cr5
  • View 4cr5
Molmil generated image of 4cr5
CREATING NOVEL F1 INHIBITORS THROUGH FRAGMENT BASED LEAD GENERATION AND STRUCTURE AIDED DRUG DESIGN
Descriptor:COAGULATION FACTOR XIA, 6-chloroquinolin-2(1H)-one, SULFATE ION
Authors:Sandmark, J., Oster, L., Fjellstrom, O., Akkaya, S., Beisel, H.G., Eriksson, P.O., Erixon, K., Gustafsson, D., Jurva, U., Kang, D., Karis, D., Knecht, W., Nerme, V., Nilsson, I., Olsson, T., Redzic, A., Roth, R., Tigerstrom, A.
Deposit date:2014-02-25
Release date:2015-02-11
Last modified:2018-04-04
Method:X-RAY DIFFRACTION (2 Å)
Cite:Creating Novel Activated Factor Xi Inhibitors Through Fragment Based Lead Generation and Structure Aided Drug Design.
Plos One, 10, 2015
4CR9
  • Download 4cr9
  • View 4cr9
Molmil generated image of 4cr9
CREATING NOVEL F1 INHIBITORS THROUGH FRAGMENT BASED LEAD GENERATION AND STRUCTURE AIDED DRUG DESIGN
Descriptor:COAGULATION FACTOR XI, 4-methylquinoline-2,6-diamine, SULFATE ION
Authors:Sandmark, J., Oster, L., Fjellstrom, O., Akkaya, S., Beisel, H.G., Eriksson, P.O., Erixon, K., Gustafsson, D., Jurva, U., Kang, D., Karis, D., Knecht, W., Nerme, V., Nilsson, I., Olsson, T., Redzic, A., Roth, R., Tigerstrom, A.
Deposit date:2014-02-26
Release date:2015-02-11
Last modified:2018-04-04
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Creating Novel Activated Factor Xi Inhibitors Through Fragment Based Lead Generation and Structure Aided Drug Design.
Plos One, 10, 2015
4CRA
  • Download 4cra
  • View 4cra
Molmil generated image of 4cra
CREATING NOVEL F1 INHIBITORS THROUGH FRAGMENT BASED LEAD GENERATION AND STRUCTURE AIDED DRUG DESIGN
Descriptor:COAGULATION FACTOR XI, GLYCEROL, N-[(1S)-2-[(2-amino-5-quinolyl)methylamino]-1-benzyl-2-oxo-ethyl]-4-hydroxy-2-oxo-1H-quinoline-6-carboxamide, ...
Authors:Sandmark, J., Oster, L., Fjellstrom, O., Akkaya, S., Beisel, H.G., Eriksson, P.O., Erixon, K., Gustafsson, D., Jurva, U., Kang, D., Karis, D., Knecht, W., Nerme, V., Nilsson, I., Olsson, T., Redzic, A., Roth, R., Tigerstrom, A.
Deposit date:2014-02-26
Release date:2015-02-11
Last modified:2018-04-04
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Creating Novel Activated Factor Xi Inhibitors Through Fragment Based Lead Generation and Structure Aided Drug Design.
Plos One, 10, 2015
4CRB
  • Download 4crb
  • View 4crb
Molmil generated image of 4crb
CREATING NOVEL F1 INHIBITORS THROUGH FRAGMENT BASED LEAD GENERATION AND STRUCTURE AIDED DRUG DESIGN
Descriptor:COAGULATION FACTOR XI, GLYCEROL, N-[(1S)-1-benzyl-2-[2-[5-chloro-2-(tetrazol-1-yl)phenyl]ethylamino]-2-oxo-ethyl]-4-hydroxy-2-oxo-1H-quinoline-6-carboxamide, ...
Authors:Sandmark, J., Oster, L., Fjellstrom, O., Akkaya, S., Beisel, H.G., Eriksson, P.O., Erixon, K., Gustafsson, D., Jurva, U., Kang, D., Karis, D., Knecht, W., Nerme, V., Nilsson, I., Olsson, T., Redzic, A., Roth, R., Tigerstrom, A.
Deposit date:2014-02-26
Release date:2015-02-11
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Creating Novel Activated Factor Xi Inhibitors Through Fragment Based Lead Generation and Structure Aided Drug Design.
Plos One, 10, 2015
4CRC
  • Download 4crc
  • View 4crc
Molmil generated image of 4crc
CREATING NOVEL F1 INHIBITORS THROUGH FRAGMENT BASED LEAD GENERATION AND STRUCTURE AIDED DRUG DESIGN
Descriptor:COAGULATION FACTOR XI, (2S)-2-[[(E)-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenyl-N-[4-(1H-1,2,3,4-tetrazol-5-yl)phenyl]propanamide, SULFATE ION
Authors:Sandmark, J., Oster, L., Fjellstrom, O., Akkaya, S., Beisel, H.G., Eriksson, P.O., Erixon, K., Gustafsson, D., Jurva, U., Kang, D., Karis, D., Knecht, W., Nerme, V., Nilsson, I., Olsson, T., Redzic, A., Roth, R., Tigerstrom, A.
Deposit date:2014-02-26
Release date:2015-02-11
Last modified:2015-08-19
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Creating Novel Activated Factor Xi Inhibitors Through Fragment Based Lead Generation and Structure Aided Drug Design.
Plos One, 10, 2015
4CRD
  • Download 4crd
  • View 4crd
Molmil generated image of 4crd
CREATING NOVEL F1 INHIBITORS THROUGH FRAGMENT BASED LEAD GENERATION AND STRUCTURE AIDED DRUG DESIGN
Descriptor:COAGULATION FACTOR XI, Methyl N-[4-[5-chloro-2-[[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]methyl]-1H-imidazol-4-yl]phenyl]carbamate, SULFATE ION
Authors:Sandmark, J., Oster, L., Fjellstrom, O., Akkaya, S., Beisel, H.G., Eriksson, P.O., Erixon, K., Gustafsson, D., Jurva, U., Kang, D., Karis, D., Knecht, W., Nerme, V., Nilsson, I., Olsson, T., Redzic, A., Roth, R., Tigerstrom, A.
Deposit date:2014-02-26
Release date:2015-02-11
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Creating Novel Activated Factor Xi Inhibitors Through Fragment Based Lead Generation and Structure Aided Drug Design.
Plos One, 10, 2015
4CRE
  • Download 4cre
  • View 4cre
Molmil generated image of 4cre
CREATING NOVEL F1 INHIBITORS THROUGH FRAGMENT BASED LEAD GENERATION AND STRUCTURE AIDED DRUG DESIGN
Descriptor:COAGULATION FACTOR XI, 6-chloro-4-methyl-1H-quinolin-2-one, SULFATE ION
Authors:Sandmark, J., Oster, L., Fjellstrom, O., Akkaya, S., Beisel, H.G., Eriksson, P.O., Erixon, K., Gustafsson, D., Jurva, U., Kang, D., Karis, D., Knecht, W., Nerme, V., Nilsson, I., Olsson, T., Redzic, A., Roth, R., Tigerstrom, A.
Deposit date:2014-02-26
Release date:2015-02-11
Last modified:2018-04-04
Method:X-RAY DIFFRACTION (1.73 Å)
Cite:Creating Novel Activated Factor Xi Inhibitors Through Fragment Based Lead Generation and Structure Aided Drug Design.
Plos One, 10, 2015
4CRF
  • Download 4crf
  • View 4crf
Molmil generated image of 4crf
CREATING NOVEL F1 INHIBITORS THROUGH FRAGMENT BASED LEAD GENERATION AND STRUCTURE AIDED DRUG DESIGN
Descriptor:COAGULATION FACTOR XI, ALANINE, GLYCEROL, ...
Authors:Sandmark, J., Oster, L., Fjellstrom, O., Akkaya, S., Beisel, H.G., Eriksson, P.O., Erixon, K., Gustafsson, D., Jurva, U., Kang, D., Karis, D., Knecht, W., Nerme, V., Nilsson, I., Olsson, T., Redzic, A., Roth, R., Tigerstrom, A.
Deposit date:2014-02-26
Release date:2015-02-11
Last modified:2019-03-06
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Creating Novel Activated Factor Xi Inhibitors Through Fragment Based Lead Generation and Structure Aided Drug Design.
Plos One, 10, 2015
4CRG
  • Download 4crg
  • View 4crg
Molmil generated image of 4crg
CREATING NOVEL F1 INHIBITORS THROUGH FRAGMENT BASED LEAD GENERATION AND STRUCTURE AIDED DRUG DESIGN
Descriptor:COAGULATION FACTOR XI, GLYCEROL, 6-carbamimidoyl-N-phenyl-4-(pyrimidin-2-ylamino)naphthalene-2-carboxamide, ...
Authors:Sandmark, J., Oster, L., Fjellstrom, O., Akkaya, S., Beisel, H.G., Eriksson, P.O., Erixon, K., Gustafsson, D., Jurva, U., Kang, D., Karis, D., Knecht, W., Nerme, V., Nilsson, I., Olsson, T., Redzic, A., Roth, R., Tigerstrom, A.
Deposit date:2014-02-26
Release date:2015-02-11
Method:X-RAY DIFFRACTION (1.25 Å)
Cite:Creating Novel Activated Factor Xi Inhibitors Through Fragment Based Lead Generation and Structure Aided Drug Design.
Plos One, 10, 2015
5FP0
  • Download 5fp0
  • View 5fp0
Molmil generated image of 5fp0
LIGAND COMPLEX STRUCTURE OF SOLUBLE EPOXIDE HYDROLASE
Descriptor:BIFUNCTIONAL EPOXIDE HYDROLASE 2, DIMETHYL SULFOXIDE, N-cyclopentyl-2-[4-(trifluoromethyl)phenyl]-3H-benzimidazole-4-sulfonamide
Authors:Xue, Y., Olsson, T., Johansson, C.A., Oster, L., Beisel, H.G., Rohman, M., Karis, D., Backstrom, S.
Deposit date:2015-11-26
Release date:2016-03-02
Last modified:2016-03-16
Method:X-RAY DIFFRACTION (2.35 Å)
Cite:Fragment Screening of Soluble Epoxide Hydrolase for Lead Generation-Structure-Based Hit Evaluation and Chemistry Exploration.
Chemmedchem, 11, 2016
4P10
  • Download 4p10
  • View 4p10
Molmil generated image of 4p10
PRO-CARBOXYPEPTIDASE U IN COMPLEX WITH 5-(3-AMINOPROPYL)-1-PROPYL-6,7-DIHYDRO-4H-BENZIMIDAZOLE-5-CARBOXYLIC ACID
Descriptor:Carboxypeptidase B2, (5R)-5-(3-aminopropyl)-1-propyl-4,5,6,7-tetrahydro-1H-benzimidazole-5-carboxylic acid, ZINC ION, ...
Authors:Hallberg, K., Sjogren, T.
Deposit date:2014-02-21
Release date:2014-08-13
Method:X-RAY DIFFRACTION (2 Å)
Cite:Design and synthesis of conformationally restricted inhibitors of active thrombin activatable fibrinolysis inhibitor (TAFIa).
Bioorg.Med.Chem., 22, 2014
4UY1
  • Download 4uy1
  • View 4uy1
Molmil generated image of 4uy1
NOVEL PYRAZOLE SERIES OF GROUP X SECRETORY PHOSPHOLIPASE A2 (SPLA2-X) INHIBITORS
Descriptor:GROUP 10 SECRETORY PHOSPHOLIPASE A2, CALCIUM ION, PENTAETHYLENE GLYCOL, ...
Authors:Sandmark, J., Oster, L., Hallberg, K., Bodin, C., Chen, H.
Deposit date:2014-08-28
Release date:2014-10-15
Last modified:2018-04-04
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Discovery of a Novel Pyrazole Series of Group X Secreted Phospholipase A2 Inhibitor (Spla2X) Via Fragment Based Virtual Screening
Bioorg.Med.Chem.Lett., 24, 2014
5OW8
  • Download 5ow8
  • View 5ow8
Molmil generated image of 5ow8
INDOLE-2 CARBOXAMIDES AS SELECTIVE SECRETED PHOSPHOLIPASE A2 TYPE X (SPLA2-X) INHIBITORS
Descriptor:Group 10 secretory phospholipase A2, CALCIUM ION, DIMETHYL SULFOXIDE, ...
Authors:Sandmark, J.S., Roth, R.G., Knerr, L., Bodin, C., Pettersen, D.
Deposit date:2017-08-31
Release date:2018-08-01
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Discovery of a Series of Indole-2 Carboxamides as Selective Secreted Phospholipase A2Type X (sPLA2-X) Inhibitors.
ACS Med Chem Lett, 9, 2018
5OWC
  • Download 5owc
  • View 5owc
Molmil generated image of 5owc
INDOLE-2 CARBOXAMIDES AS SELECTIVE SECRETED PHOSPHOLIPASE A2 TYPE X (SPLA2-X) INHIBITORS
Descriptor:Group 10 secretory phospholipase A2, CALCIUM ION, 3-[3-[2-aminocarbonyl-6-(trifluoromethyloxy)indol-1-yl]phenyl]propanoic acid, ...
Authors:Sandmark, J.S., Roth, R.G., Knerr, L., Bodin, C., Pettersen, D.
Deposit date:2017-08-31
Release date:2018-08-01
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Discovery of a Series of Indole-2 Carboxamides as Selective Secreted Phospholipase A2Type X (sPLA2-X) Inhibitors.
ACS Med Chem Lett, 9, 2018