2ICA
 
 | | CD11a (LFA1) I-domain complexed with BMS-587101 aka 5-[(5S, 9R)-9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro [4.4]non-7-yl]methyl]-3-thiophenecarboxylicacid | | Descriptor: | 5-[(5S,9R)-9-(4-CYANOPHENYL)-3-(3,5-DICHLOROPHENYL)-1-METHYL-2,4-DIOXO-1,3,7-TRIAZASPIRO [4.4]NON-7-YL]METHYL]-3-THIOPHENECARBOXYLICACID, Integrin alpha-L | | Authors: | Sheriff, S, Einspahr, H. | | Deposit date: | 2006-09-12 | | Release date: | 2006-12-19 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.56 Å) | | Cite: | Discovery and Development of 5-[(5S,9R)-9- (4-Cyanophenyl)-3-(3,5-dichlorophenyl)-1- methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]non- 7-yl-methyl]-3-thiophenecarboxylic acid (BMS-587101)-A Small Molecule Antagonist Leukocyte Function Associated Antigen-1.
J.Med.Chem., 49, 2006
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1XNN
 | | CRYSTAL STRUCTURE OF THE RAT ANDROGEN RECEPTOR LIGAND BINDING DOMAIN T877A MUTANT COMPLEX WITH (3A-ALPHA-,4-ALPHA 7-ALPHA-,7A-ALPHA-)-3A,4,7,7A-TETRAHYDRO-2-(4-NITRO-1-NAPHTHALENYL)-4,7-ETHANO-1H-ISOINDOLE-1,3(2H)-DIONE. | | Descriptor: | Androgen receptor, REL-(3AR,4S,7R,7AS)-3A,4,7,7A-TETRAHYDRO-2-(4-NITRO-1-NAPHTHALENYL)-4,7-ETHANO-1H-ISOINDOLE-1,3(2H)-DIONE | | Authors: | Sack, J. | | Deposit date: | 2004-10-05 | | Release date: | 2005-10-11 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structure based approach to the design of bicyclic-1H-isoindole-1,3(2H)-dione based androgen receptor antagonists.
Bioorg.Med.Chem.Lett., 15, 2005
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3L8X
 | | P38 alpha kinase complexed with a pyrazolo-pyrimidine based inhibitor | | Descriptor: | Mitogen-activated protein kinase 14, N,4-dimethyl-3-[(1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide | | Authors: | Sack, J.S. | | Deposit date: | 2010-01-04 | | Release date: | 2010-03-02 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Pyrazolo-Pyrimidines: A Novel Heterocyclic Scaffold for Potent and Selective P38 Alpha Inhibitors.
Bioorg.Med.Chem.Lett., 18, 2008
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3OCG
 | | P38 Alpha kinase complexed with a 5-amino-pyrazole based inhibitor | | Descriptor: | 5-amino-N-[5-(isoxazol-3-ylcarbamoyl)-2-methylphenyl]-1-phenyl-1H-pyrazole-4-carboxamide, Mitogen-activated protein kinase 14 | | Authors: | Sack, J.S. | | Deposit date: | 2010-08-10 | | Release date: | 2010-11-17 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.21 Å) | | Cite: | 5-Amino-pyrazoles as potent and selective p38α inhibitors
Bioorg.Med.Chem.Lett., 20, 2010
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8DJE
 | | CRYSTAL STRUCTURE OF GLYCOGEN SYNTHASE KINASE 3 BETA COMPLEXED WITH 3-[(CYCLOPROPYLMETHYL)AMINO] -N-(4-PHENYLPYRIDIN-3-YL)IMIDAZO[1,2-B]PYRIDAZINE-8-CARBOX AMIDE | | Descriptor: | (4S)-3-[(cyclopropylmethyl)amino]-N-(4-phenylpyridin-3-yl)imidazo[1,2-b]pyridazine-8-carboxamide, Glycogen synthase kinase-3 beta | | Authors: | Lewis, H.A, Muckelbauer, J.K. | | Deposit date: | 2022-06-30 | | Release date: | 2023-03-22 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.374 Å) | | Cite: | Design, Structure-Activity Relationships, and In Vivo Evaluation of Potent and Brain-Penetrant Imidazo[1,2- b ]pyridazines as Glycogen Synthase Kinase-3 beta (GSK-3 beta ) Inhibitors.
J.Med.Chem., 66, 2023
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8DJC
 | | CRYSTAL STRUCTURE OF GLYCOGEN SYNTHASE KINASE 3 BETA COMPLEXED WITH (4S)-N-{4-[(2S)-2-methylmorpholin-4-yl] pyridin-3-yl}-2-phenylimidazo[1,2-b]pyridazine-8-carboxamide | | Descriptor: | (4S)-N-{4-[(2S)-2-methylmorpholin-4-yl]pyridin-3-yl}-2-phenylimidazo[1,2-b]pyridazine-8-carboxamide, Glycogen synthase kinase-3 beta | | Authors: | Lewis, H.A, Muckelbauer, J.K. | | Deposit date: | 2022-06-30 | | Release date: | 2023-03-22 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.463 Å) | | Cite: | Design, Structure-Activity Relationships, and In Vivo Evaluation of Potent and Brain-Penetrant Imidazo[1,2- b ]pyridazines as Glycogen Synthase Kinase-3 beta (GSK-3 beta ) Inhibitors.
J.Med.Chem., 66, 2023
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5PZK
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5PZP
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5QJ1
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2GQG
 | | X-ray Crystal Structure of Dasatinib (BMS-354825) Bound to Activated ABL Kinase Domain | | Descriptor: | GLYCEROL, N-(2-CHLORO-6-METHYLPHENYL)-2-({6-[4-(2-HYDROXYETHYL)PIPERAZIN-1-YL]-2-METHYLPYRIMIDIN-4-YL}AMINO)-1,3-THIAZOLE-5-CARBOXAMIDE, Proto-oncogene tyrosine-protein kinase ABL1 | | Authors: | Klei, H.E. | | Deposit date: | 2006-04-20 | | Release date: | 2006-11-21 | | Last modified: | 2017-10-18 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | The Structure of Dasatinib (BMS-354825) Bound to Activated ABL Kinase Domain Elucidates Its Inhibitory Activity against Imatinib-Resistant ABL Mutants
CANCER RES., 66, 2006
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5QJ0
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5PZO
 | | CRYSTAL STRUCTURE OF THE HEPATITIS C VIRUS NS5B RNA-DEPENDENT RNA POLYMERASE C316N IN COMPLEX WITH 2-(4-FLUOROPHENYL)-N-METHYL-5-[3-({2-METHYL-1-OXO-1-[(1,3,4-THIADIAZOL-2-YL)AMINO]PROPAN-2-YL}CARBAMOYL)PHENYL]-1-BENZOFURAN-3-CARBOXAMIDE | | Descriptor: | (2E)-3-(4-{[(1-{[(13-cyclohexyl-6-oxo-6,7-dihydro-5H-indolo[1,2-d][1,4]benzodiazepin-10-yl)carbonyl]amino}cyclopentyl)carbonyl]amino}phenyl)prop-2-enoic acid, 2-(4-fluorophenyl)-N-methyl-5-[3-({2-methyl-1-oxo-1-[(1,3,4-thiadiazol-2-yl)amino]propan-2-yl}carbamoyl)phenyl]-1-benzofuran-3-carboxamide, GLYCEROL, ... | | Authors: | Sheriff, S. | | Deposit date: | 2017-02-27 | | Release date: | 2017-05-10 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Discovery of a Hepatitis C Virus NS5B Replicase Palm Site Allosteric Inhibitor (BMS-929075) Advanced to Phase 1 Clinical Studies.
J. Med. Chem., 60, 2017
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5PZN
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5PZM
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5PZL
 | | CRYSTAL STRUCTURE OF THE HEPATITIS C VIRUS NS5B RNA-DEPENDENT RNA POLYMERASE IN COMPLEX WITH 2-({3-[1-(2-CYCLOPROPYLETHYL)-6-FLUORO-4-HYDROXY-2-OXO-1,2-DIHYDROQUINOLIN-3-YL]-1,1-DIOXO-1,4-DIHYDRO-1LAMBDA~6~,2,4-BENZOTHIADIAZIN-7-YL}OXY)ACETAMIDE | | Descriptor: | (2E)-3-(4-{[(1-{[(13-cyclohexyl-6-oxo-6,7-dihydro-5H-indolo[1,2-d][1,4]benzodiazepin-10-yl)carbonyl]amino}cyclopentyl)carbonyl]amino}phenyl)prop-2-enoic acid, 2-({3-[1-(2-cyclopropylethyl)-6-fluoro-4-hydroxy-2-oxo-1,2-dihydroquinolin-3-yl]-1,1-dioxo-1,4-dihydro-1lambda~6~,2,4-benzothiadiazin-7-yl}oxy)acetamide, RNA-directed RNA polymerase, ... | | Authors: | Sheriff, S. | | Deposit date: | 2017-02-27 | | Release date: | 2017-05-10 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.06 Å) | | Cite: | Discovery of a Hepatitis C Virus NS5B Replicase Palm Site Allosteric Inhibitor (BMS-929075) Advanced to Phase 1 Clinical Studies.
J. Med. Chem., 60, 2017
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3ENS
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3FFG
 | | Factor XA in complex with the inhibitor (R)-6-(2'-((3- HYDROXYPYRROLIDIN-1-YL)METHYL)BIPHENYL-4-YL)-1-(3-(5-OXO-4,5-DIHYDRO-1H-1,2,4-TRIAZOL-3-YL)PHENYL)-3-(TRIFLUOROMETHYL)-5,6-DIHYDRO-1H-PYRAZOLO[3,4-C]PYRIDIN- 7(4H)-ONE | | Descriptor: | (R)-6-(2'-((3-hydroxypyrrolidin-1-yl)methyl)biphenyl-4-yl)-1-(3-(5-oxo-4,5-dihydro-1h-1,2,4-triazol-3-yl)phenyl)-3-(trifluoromethyl)-5,6-dihydro-1h-pyrazolo[3,4-c]pyridin-7(4h)-one, Coagulation factor X, heavy chain, ... | | Authors: | Alexander, R.A. | | Deposit date: | 2008-12-03 | | Release date: | 2009-12-08 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.54 Å) | | Cite: | Phenyltriazolinones as potent factor Xa inhibitors.
Bioorg.Med.Chem.Lett., 20, 2010
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2NNQ
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3QCC
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3QCH
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3QCI
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3QCD
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3QCJ
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3QCB
 | | Human receptor protein tyrosine phosphatase gamma, domain 1, apo | | Descriptor: | Receptor-type tyrosine-protein phosphatase gamma, SULFATE ION | | Authors: | Sheriff, S. | | Deposit date: | 2011-01-16 | | Release date: | 2011-12-28 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Small molecule receptor protein tyrosine phosphatase [gamma](RPTP[gamma]) ligands that inhibit phosphatase activity via perturbation of the tryptophan-proline-aspartate (WPD) loop
J.Med.Chem., 54, 2011
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3QCN
 | | Human receptor protein tyrosine phosphatase gamma, domain 1, trigonal crystal form | | Descriptor: | Receptor-type tyrosine-protein phosphatase gamma | | Authors: | Sheriff, S. | | Deposit date: | 2011-01-16 | | Release date: | 2011-12-28 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.41 Å) | | Cite: | Small molecule receptor protein tyrosine phosphatase [gamma](RPTP[gamma]) ligands that inhibit phosphatase activity via perturbation of the tryptophan-proline-aspartate (WPD) loop
J.Med.Chem., 54, 2011
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