2ACL
 
 | | Liver X-Receptor alpha Ligand Binding Domain with SB313987 | | Descriptor: | 1-BENZYL-3-(4-METHOXYPHENYLAMINO)-4-PHENYLPYRROLE-2,5-DIONE, Oxysterols receptor LXR-alpha, RETINOIC ACID, ... | | Authors: | Jaye, M.C, Krawiec, J.A, Campobasso, N, Smallwood, A, Qiu, C, Lu, Q, Kerrigan, J.J. | | Deposit date: | 2005-07-19 | | Release date: | 2005-09-20 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Discovery of substituted maleimides as liver x receptor agonists and determination of a ligand-bound crystal structure.
J.Med.Chem., 48, 2005
|
|
2F9B
 | | Discovery of Novel Heterocyclic Factor VIIa Inhibitors | | Descriptor: | Coagulation factor VII, Tissue factor, {5-(5-AMINO-1H-PYRROLO[3,2-B]PYRIDIN-2-YL)-6-HYDROXY-3'-NITRO-BIPHENYL-3-YL]-ACETIC ACID | | Authors: | Rai, R, Kolesnikov, A, Sprengeler, P.A, Torkelson, S, Ton, T, Katz, B.A, Yu, C, Hendrix, J, Shrader, W.D, Stephens, R, Cabuslay, R, Sanford, E, Young, W.B. | | Deposit date: | 2005-12-05 | | Release date: | 2006-02-28 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.54 Å) | | Cite: | Discovery of novel heterocyclic factor VIIa inhibitors.
Bioorg.Med.Chem.Lett., 16, 2006
|
|
2C64
 | | MAO inhibition by rasagiline analogues | | Descriptor: | (1R)-6-HYDROXY-N-METHYL-N-[(1Z)-PROP-2-EN-1-YLIDENE]INDAN-1-AMINIUM, AMINE OXIDASE (FLAVIN-CONTAINING) B, FLAVIN-ADENINE DINUCLEOTIDE | | Authors: | Binda, C, Hubalek, F, Li, M, Herzig, Y, Sterling, J, Edmondson, D.E, Mattevi, A. | | Deposit date: | 2005-11-07 | | Release date: | 2006-01-04 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Binding of Rasagiline-Related Inhibitors to Human Monoamine Oxidases: A Kinetic and Crystallographic Analysis.
J.Med.Chem., 48, 2005
|
|
2C65
 | | MAO inhibition by rasagiline analogues | | Descriptor: | (1R)-4-({[ETHYL(METHYL)AMINO]CARBONYL}OXY)-N-METHYL-N-[(1E)-PROP-2-EN-1-YLIDENE]INDAN-1-AMINIUM, AMINE OXIDASE [FLAVIN-CONTAINING] B, FLAVIN-ADENINE DINUCLEOTIDE | | Authors: | Binda, C, Hubalek, F, Li, M, Herzig, Y, Sterling, J, Edmondson, D.E, Mattevi, A. | | Deposit date: | 2005-11-07 | | Release date: | 2006-01-04 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Binding of Rasagiline-Related Inhibitors to Human Monoamine Oxidases: A Kinetic and Crystallographic Analysis.
J.Med.Chem., 48, 2005
|
|
4LAE
 | | Structure-Based Design of New Dihydrofolate Reductase Antibacterial Agents: 7-(Benzimidazol-1-yl)-2,4-diaminoquinazolines | | Descriptor: | 7-[5,6-dimethyl-2-(1,3-thiazol-2-yl)-1H-benzimidazol-1-yl]quinazoline-2,4-diamine, Dihydrofolate reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Hilgers, M.T. | | Deposit date: | 2013-06-19 | | Release date: | 2014-02-19 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.69 Å) | | Cite: | Structure-Based Design of New Dihydrofolate Reductase Antibacterial Agents: 7-(Benzimidazol-1-yl)-2,4-diaminoquinazolines.
J.Med.Chem., 57, 2014
|
|
4MEQ
 | | Crystal Structure of the first bromodomain of human BRD4 in complex with a 5-methyl-triazolopyrimidine ligand | | Descriptor: | 1,2-ETHANEDIOL, 5-methyl-7-phenyl[1,2,4]triazolo[1,5-a]pyrimidin-2-amine, Bromodomain-containing protein 4 | | Authors: | Filippakopoulos, P, Picaud, S, Felletar, I, Martin, S, Fedorov, O, Vidler, L.R, Brown, N, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Weigelt, J, Bountra, C, Hoelder, S, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2013-08-27 | | Release date: | 2013-09-25 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | Discovery of Novel Small-Molecule Inhibitors of BRD4 Using Structure-Based Virtual Screening.
J.Med.Chem., 56, 2013
|
|
1S19
 | | Crystal structure of VDR ligand binding domain complexed to calcipotriol. | | Descriptor: | CALCIPOTRIOL, Vitamin D3 receptor | | Authors: | Tocchini-Valentini, G, Rochel, N, Wurtz, J.M, Moras, D. | | Deposit date: | 2004-01-06 | | Release date: | 2004-04-13 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Crystal structures of the vitamin D nuclear receptor liganded with the vitamin D side chain analogues calcipotriol and seocalcitol, receptor agonists of clinical importance. Insights into a structural basis for the switching of calcipotriol to a receptor antagonist by further side chain modification.
J.Med.Chem., 47, 2004
|
|
7PWL
 | | PARP15 catalytic domain in complex with OUL218 | | Descriptor: | 4-(1,3-thiazol-5-ylmethoxy)benzamide, DIMETHYL SULFOXIDE, Protein mono-ADP-ribosyltransferase PARP15 | | Authors: | Maksimainen, M.M, Murthy, S, Lehtio, L. | | Deposit date: | 2021-10-07 | | Release date: | 2022-05-11 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Potent 2,3-dihydrophthalazine-1,4-dione derivatives as dual inhibitors for mono-ADP-ribosyltransferases PARP10 and PARP15.
Eur.J.Med.Chem., 237, 2022
|
|
1S3E
 | | Crystal structure of MAOB in complex with 6-hydroxy-N-propargyl-1(R)-aminoindan | | Descriptor: | (3R)-3-(PROP-2-YNYLAMINO)INDAN-5-OL, Amine oxidase [flavin-containing] B, FLAVIN-ADENINE DINUCLEOTIDE | | Authors: | Binda, C, Hubalek, F, Li, M, Herzig, Y, Sterling, J, Edmondson, D.E, Mattevi, A. | | Deposit date: | 2004-01-13 | | Release date: | 2004-03-30 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Crystal Structures of Monoamine Oxidase B in Complex with Four Inhibitors of the N-Propargylaminoindan Class.
J.Med.Chem., 47, 2004
|
|
1RW8
 | | Crystal Structure of TGF-beta receptor I kinase with ATP site inhibitor | | Descriptor: | 3-(4-FLUOROPHENYL)-2-(6-METHYLPYRIDIN-2-YL)-5,6-DIHYDRO-4H-PYRROLO[1,2-B]PYRAZOLE, TGF-beta receptor type I | | Authors: | Zhang, F, Sawyer, J.S. | | Deposit date: | 2003-12-16 | | Release date: | 2005-02-01 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Synthesis and activity of new aryl- and heteroaryl-substituted 5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole inhibitors of the transforming growth factor-beta type I receptor kinase domain.
Bioorg.Med.Chem.Lett., 14, 2004
|
|
3II5
 | | The Complex of wild-type B-RAF with Pyrazolo pyrimidine inhibitor | | Descriptor: | B-Raf proto-oncogene serine/threonine-protein kinase, N-[3-(3-{4-[(dimethylamino)methyl]phenyl}pyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-3-(trifluoromethyl)benzamide, PHOSPHATE ION | | Authors: | Xu, W, Breger, D, Torres, N, Dutia, M, Powell, D, Ciszewski, G. | | Deposit date: | 2009-07-31 | | Release date: | 2009-11-10 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.79 Å) | | Cite: | Non-hinge-binding pyrazolo[1,5-a]pyrimidines as potent B-Raf kinase inhibitors.
Bioorg.Med.Chem.Lett., 19, 2009
|
|
2RCX
 | | AmpC Beta-lactamase in complex with (1R)-1-(2-Thiophen-2-yl-acetylamino)-1-(3-(2-carboxyvinyl)-phenyl) methylboronic acid | | Descriptor: | (1R)-1-(2-THIOPHEN-2-YL-ACETYLAMINO)-1-(3-(2-CARBOXYVINYL)-PHENYL) METHYLBORONIC ACID, Beta-lactamase, PHOSPHATE ION | | Authors: | Morandi, F, Morandi, S, Prati, F, Shoichet, B.K. | | Deposit date: | 2007-09-20 | | Release date: | 2007-11-27 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure-based optimization of cephalothin-analogue boronic acids as beta-lactamase inhibitors
Bioorg.Med.Chem., 16, 2008
|
|
1N95
 | | Aryl Tetrahydrophyridine Inhbitors of Farnesyltranferase: Glycine, Phenylalanine and Histidine Derivatives | | Descriptor: | 1-[2-(4-CYANO-BENZYLAMINO)-3-(3-METHYL-3H-IMIDAZOL-4-YL)-PROPIONYL]-5-NAPHTHALEN-1-YL-1,2,3,6-TETRAHYDRO-PYRIDINE-4-CARBONITRILE, ALPHA-HYDROXYFARNESYLPHOSPHONIC ACID, Protein farnesyltransferase alpha subunit, ... | | Authors: | Gwaltney II, S.L, O'Conner, S.J, Nelson, L.T, Sullivan, G.M, Imade, H, Wang, W, Hasvold, L, Li, Q, Cohen, J, Gu, W.Z. | | Deposit date: | 2002-11-22 | | Release date: | 2003-01-07 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Aryl tetrahydropyridine inhibitors of farnesyltransferase: glycine, phenylalanine and histidine derivatives.
Bioorg.Med.Chem.Lett., 13, 2003
|
|
4HOF
 | | Candida albicans dihydrofolate reductase complexed with NADPH and 5-[3-(2-methoxy-4-phenylphenyl)but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine (UCP111H) | | Descriptor: | 5-[3-(2-methoxy-4-phenylphenyl)but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine, Dihydrofolate reductase, GLYCEROL, ... | | Authors: | Paulsen, J.L, Anderson, A.C. | | Deposit date: | 2012-10-22 | | Release date: | 2014-03-19 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.76 Å) | | Cite: | Propargyl-Linked Antifolates are Dual Inhibitors of Candida albicans and Candida glabrata.
J.Med.Chem., 57, 2014
|
|
1NI1
 | | Imidazole and cyanophenyl farnesyl transferase inhibitors | | Descriptor: | 2-CHLORO-5-(3-CHLORO-PHENYL)-6-[(4-CYANO-PHENYL)-(3-METHYL-3H-IMIDAZOL-4-YL)- METHOXYMETHYL]-NICOTINONITRILE, ALPHA-HYDROXYFARNESYLPHOSPHONIC ACID, Protein farnesyltransferase alpha subunit, ... | | Authors: | Tong, Y, Lin, N.H, Wang, L, Hasvold, L, Wang, W, Leonard, N, Li, T, Li, Q, Cohen, J, Gu, W.Z, Zhang, H, Stoll, V, Bauch, J, Marsh, K, Rosenberg, S.H, Sham, H.L. | | Deposit date: | 2002-12-20 | | Release date: | 2004-04-06 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Discovery of potent imidazole and cyanophenyl containing farnesyltransferase inhibitors with improved oral bioavailability.
Bioorg.Med.Chem.Lett., 13, 2003
|
|
2BYI
 | | 3-(5-chloro-2,4-dihydroxyphenyl)-pyrazole-4-carboxamides as Inhibitors of the Hsp90 Molecular Chaperone | | Descriptor: | 3-(5-CHLORO-2,4-DIHYDROXY-PHENYL)-1H-PYRAZOLE-4-CARBOXYLIC ACID 4-SULFAMOYL-BENZYLAMIDE, HEAT SHOCK PROTEIN HSP90-ALPHA | | Authors: | Brough, P.A, Barril, X, Beswick, M, Dymock, B.W, Drysdale, M.J, Wright, L, Grant, K, Massey, A, Surgenor, A, Workman, P. | | Deposit date: | 2005-08-02 | | Release date: | 2005-10-12 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | 3-(5-Chloro-2,4-Dihydroxyphenyl)-Pyrazole-4-Carboxamides as Inhibitors of the Hsp90 Molecular Chaperone.
Bioorg.Med.Chem.Lett., 15, 2005
|
|
1S0Z
 | | Crystal structure of the VDR LBD complexed to seocalcitol. | | Descriptor: | SEOCALCITOL, Vitamin D3 receptor | | Authors: | Tocchini-Valentini, G, Rochel, N, Wurtz, J.M, Moras, D. | | Deposit date: | 2004-01-05 | | Release date: | 2004-04-13 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Crystal structures of the vitamin D nuclear receptor liganded with the vitamin D side chain analogues calcipotriol and seocalcitol, receptor agonists of clinical importance. Insights into a structural basis for the switching of calcipotriol to a receptor antagonist by further side chain modification.
J.Med.Chem., 47, 2004
|
|
4LEK
 | | Structure-Based Design of New Dihydrofolate Reductase Antibacterial Agents: 7-(Benzimidazol-1-yl)-2,4-diaminoquinazolines | | Descriptor: | 7-[5,6-dimethoxy-2-(1,3-thiazol-2-yl)-1H-benzimidazol-1-yl]quinazoline-2,4-diamine, Dihydrofolate reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Hilgers, M.T. | | Deposit date: | 2013-06-25 | | Release date: | 2014-02-19 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structure-Based Design of New Dihydrofolate Reductase Antibacterial Agents: 7-(Benzimidazol-1-yl)-2,4-diaminoquinazolines.
J.Med.Chem., 57, 2014
|
|
3RO9
 | |
7SXL
 | | Plasmodium falciparum apicoplast DNA polymerase (exo-minus) without affinity tag | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Nieto, N, Chheda, P, Kerns, R, Nelson, S, Honzatko, R. | | Deposit date: | 2021-11-23 | | Release date: | 2022-10-26 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Promising antimalarials targeting apicoplast DNA polymerase from Plasmodium falciparum.
Eur.J.Med.Chem., 243, 2022
|
|
4HWT
 | |
1S3B
 | | Crystal structure of MAOB in complex with N-methyl-N-propargyl-1(R)-aminoindan | | Descriptor: | Amine oxidase [flavin-containing] B, FLAVIN-ADENINE DINUCLEOTIDE, N-[(1S)-2,3-DIHYDRO-1H-INDEN-1-YL]-N-METHYL-N-PROP-2-YNYLAMINE | | Authors: | Binda, C, Hubalek, F, Li, M, Herzig, Y, Sterling, J, Edmondson, D.E, Mattevi, A. | | Deposit date: | 2004-01-13 | | Release date: | 2004-03-30 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Crystal Structures of Monoamine Oxidase B in Complex with Four Inhibitors of the N-Propargylaminoindan Class.
J.Med.Chem., 47, 2004
|
|
2C67
 | | MAO inhibition by rasagiline analogues | | Descriptor: | AMINE OXIDASE (FLAVIN-CONTAINING) B, FLAVIN-ADENINE DINUCLEOTIDE, N-METHYL-1(R)-AMINOINDAN | | Authors: | Binda, C, Hubalek, F, Li, M, Herzig, Y, Sterling, J, Edmondson, D.E, Mattevi, A. | | Deposit date: | 2005-11-07 | | Release date: | 2006-01-04 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Binding of Rasagiline-Related Inhibitors to Human Monoamine Oxidases: A Kinetic and Crystallographic Analysis.
J.Med.Chem., 48, 2005
|
|
6SYP
 | | Human DHODH bound to inhibitor IPP/CNRS-A017 | | Descriptor: | 2-[4-[2,6-bis(fluoranyl)phenoxy]-5-methyl-3-propan-2-yloxy-pyrazol-1-yl]-5-cyclopropyl-3-fluoranyl-pyridine, Dihydroorotate dehydrogenase, FLAVIN MONONUCLEOTIDE, ... | | Authors: | Kraemer, A, Janin, Y, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2019-09-30 | | Release date: | 2019-10-09 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Optimization of pyrazolo[1,5-a]pyrimidines lead to the identification of a highly selective casein kinase 2 inhibitor
Eur.J.Med.Chem., 208, 2020
|
|
1S2Q
 | | Crystal structure of MAOB in complex with N-propargyl-1(R)-aminoindan (Rasagiline) | | Descriptor: | (1R)-N-(prop-2-en-1-yl)-2,3-dihydro-1H-inden-1-amine, Amine oxidase [flavin-containing] B, FLAVIN-ADENINE DINUCLEOTIDE | | Authors: | Binda, C, Hubalek, F, Li, M, Herzig, Y, Sterling, J, Edmondson, D.E, Mattevi, A. | | Deposit date: | 2004-01-09 | | Release date: | 2004-03-30 | | Last modified: | 2012-02-22 | | Method: | X-RAY DIFFRACTION (2.07 Å) | | Cite: | Crystal Structures of Monoamine Oxidase B in Complex with Four Inhibitors of the N-Propargylaminoindan Class.
J.Med.Chem., 47, 2004
|
|
