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PDB: 22 results

8BO4
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COAGULATION FACTOR XI PROTEASE DOMAIN IN COMPLEX WITH ACTIVE SITE INHIBITOR 1
Descriptor: 4-(aminomethyl)-~{N}-[(2~{S})-1-oxidanylidene-3-phenyl-1-[[4-(1~{H}-1,2,3,4-tetrazol-5-yl)phenyl]amino]propan-2-yl]cyclohexane-1-carboxamide, Coagulation factor XIa light chain, GLYCEROL
Authors:Schaefer, M, Roehrig, S, Ackerstaff, J, Nunez, E.J, Gericke, K.M, Meier, K, Tersteegen, A, Stampfuss, J, Ellerbrock, P, Meibom, M, Lang, D, Heitmeier, S, Hillisch, A.
Deposit date:2022-11-14
Release date:2023-09-13
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Design and Preclinical Characterization Program toward Asundexian (BAY 2433334), an Oral Factor XIa Inhibitor for the Prevention and Treatment of Thromboembolic Disorders.
J.Med.Chem., 66, 2023
2J9M
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Crystal Structure of CDK2 in complex with Macrocyclic Aminopyrimidine
Descriptor: 6-BROMO-13-THIA-2,4,8,12,19-PENTAAZATRICYCLO[12.3.1.1~3,7~]NONADECA-1(18),3(19),4,6,14,16-HEXAENE 13,13-DIOXIDE, CELL DIVISION PROTEIN KINASE 2
Authors:Schaefer, M, Luecking, U, Siemeister, G, Briem, H, Krueger, M, Lienau, P, Jautelat, R.
Deposit date:2006-11-13
Release date:2007-11-06
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Macrocyclic Aminopyrimidines as Multitarget Cdk and Vegf-R Inhibitors with Potent Antiproliferative Activities.
Chemmedchem, 2, 2007
8BO5
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COAGULATION FACTOR XI PROTEASE DOMAIN IN COMPLEX WITH ACTIVE SITE INHIBITOR 3
Descriptor: 2-[4-(3-chlorophenyl)-2,5-bis(oxidanylidene)pyrrolo[3,4-b]pyridin-1-yl]-~{N}-[4-(1~{H}-1,2,3,4-tetrazol-5-yl)phenyl]ethanamide, CITRIC ACID, Coagulation factor XIa light chain, ...
Authors:Schaefer, M, Roehrig, S, Ackerstaff, J, Nunez, E.J, Gericke, K.M, Meier, K, Tersteegen, A, Stampfuss, J, Ellerbrock, P, Meibom, D, Lang, D, Heitmeier, S, Hillisch, A.
Deposit date:2022-11-14
Release date:2023-09-13
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Design and Preclinical Characterization Program toward Asundexian (BAY 2433334), an Oral Factor XIa Inhibitor for the Prevention and Treatment of Thromboembolic Disorders.
J.Med.Chem., 66, 2023
8BO6
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COAGULATION FACTOR XI PROTEASE DOMAIN IN COMPLEX WITH ACTIVE SITE INHIBITOR 2
Descriptor: (~{E})-~{N}-[[5-(3-azanyl-1~{H}-indazol-6-yl)-4-chloranyl-1~{H}-imidazol-2-yl]methyl]-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enamide, CITRIC ACID, Coagulation factor XIa light chain, ...
Authors:Schaefer, M, Roehrig, S, Ackerstaff, J, Nunez, E.J, Gericke, K.M, Meier, K, Tersteegen, A, Stampfuss, J, Ellerbrock, P, Meibom, D, Lang, D, Heitmeier, S, Hillisch, A.
Deposit date:2022-11-14
Release date:2023-09-13
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.25 Å)
Cite:Design and Preclinical Characterization Program toward Asundexian (BAY 2433334), an Oral Factor XIa Inhibitor for the Prevention and Treatment of Thromboembolic Disorders.
J.Med.Chem., 66, 2023
8BO3
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COAGULATION FACTOR XI PROTEASE DOMAIN IN COMPLEX WITH ACTIVE SITE INHIBITOR Asundexian
Descriptor: 4-[[(2~{S})-2-[4-[5-chloranyl-2-[4-(trifluoromethyl)-1,2,3-triazol-1-yl]phenyl]-5-methoxy-2-oxidanylidene-pyridin-1-yl]butanoyl]amino]-2-fluoranyl-benzamide, CITRIC ACID, Coagulation factor XIa light chain
Authors:Schaefer, M, Roehrig, S, Ackerstaff, J, Nunez, E.J, Gericke, K.M, Meier, K, Tersteegen, A, Stampfuss, J, Ellerbrock, P, Meibom, D, Lang, D, Heitmeier, S, Hillisch, A.
Deposit date:2022-11-14
Release date:2023-09-13
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.841 Å)
Cite:Design and Preclinical Characterization Program toward Asundexian (BAY 2433334), an Oral Factor XIa Inhibitor for the Prevention and Treatment of Thromboembolic Disorders.
J.Med.Chem., 66, 2023
8BO7
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COAGULATION FACTOR XI PROTEASE DOMAIN IN COMPLEX WITH ACTIVE SITE INHIBITOR 34
Descriptor: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 4-[[(2~{S})-2-[4-(5-chloranyl-2-cyano-phenyl)-3-methoxy-6-oxidanylidene-2,5-dihydropyridin-1-yl]-3-[(2~{S})-oxan-2-yl]propanoyl]amino]benzoic acid, CITRIC ACID, ...
Authors:Schaefer, M, Roehrig, S, Ackerstaff, J, Nunez, E.J, Gericke, K.M, Meier, K, Tersteegen, A, Stampfuss, J, Ellerbrock, P, Meibom, D, Lang, D, Heitmeier, S, Hillisch, A.
Deposit date:2022-11-14
Release date:2023-09-13
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.25 Å)
Cite:Design and Preclinical Characterization Program toward Asundexian (BAY 2433334), an Oral Factor XIa Inhibitor for the Prevention and Treatment of Thromboembolic Disorders.
J.Med.Chem., 66, 2023
5G2N
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X-ray structure of PI3Kinase Gamma in complex with Copanlisib
Descriptor: 2-azanyl-~{N}-[7-methoxy-8-(3-morpholin-4-ylpropoxy)-2,3-dihydroimidazo[1,2-c]quinazolin-5-yl]pyrimidine-5-carboxamide, PHOSPHATIDYLINOSITOL-4,5-BISPHOSPHATE 3-KINASE CATALYTIC SUBUNIT GAMMA ISOFORM, SULFATE ION
Authors:Schaefer, M, Scott, W.J, Hentemann, M.F, Rowley, R.B, Bull, C.O, Jenkins, S, Bullion, A.M, Johnson, J, Redman, A, Robbins, A.H, Esler, W, Fracasso, R.P, Garrison, T, Hamilton, M, Michels, M, Wood, J.E, Wilkie, D.P, Xiao, H, Levy, J, Liu, N, Stasik, E, Brands, M, Lefranc, J.
Deposit date:2016-04-11
Release date:2016-04-20
Last modified:2016-08-10
Method:X-RAY DIFFRACTION (2.68 Å)
Cite:Discovery and Sar of Novel 2,3-Dihydroimidazo(1,2-C)Quinazoline Pi3K Inhibitors: Identification of Copanlisib (Bay 80-6946)
Chemmedchem, 11, 2016
6HHC
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Allosteric Inhibition as a new mode of Action for BAY 1213790, a Neutralizing Antibody Targeting the Activated form of Coagulation Factor XI
Descriptor: Coagulation factor XI, DIMETHYL SULFOXIDE, FXIA ANTIBODY FAB HEAVY CHAIN, ...
Authors:Schaefer, M, Buchmueller, A, Dittmer, F, Strassburger, J, Wilmen, A.
Deposit date:2018-08-27
Release date:2019-09-11
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Allosteric Inhibition as a New Mode of Action for BAY 1213790, a Neutralizing Antibody Targeting the Activated Form of Coagulation Factor XI.
J.Mol.Biol., 431, 2019
2BHE
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HUMAN CYCLIN DEPENDENT PROTEIN KINASE 2 IN COMPLEX WITH THE INHIBITOR 5-BROMO-INDIRUBINE
Descriptor: (2Z)-5'-BROMO-2,3'-BIINDOLE-2',3(1H,1'H)-DIONE AMMONIATE, CELL DIVISION PROTEIN KINASE 2
Authors:Schaefer, M, Jautelat, R, Brumby, T, Briem, H, Eisenbrand, G, Schwahn, S, Krueger, M, Luecking, U, Prien, O, Siemeister, G.
Deposit date:2005-01-10
Release date:2005-03-09
Last modified:2019-07-24
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:From the Insoluble Dye Indirubin Towards Highly Active, Soluble Cdk2-Inhibitors
Chembiochem, 6, 2005
2BHH
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HUMAN CYCLIN DEPENDENT PROTEIN KINASE 2 IN COMPLEX WITH THE INHIBITOR 4-HYDROXYPIPERINDINESULFONYL-INDIRUBINE
Descriptor: (2E,3S)-3-HYDROXY-5'-[(4-HYDROXYPIPERIDIN-1-YL)SULFONYL]-3-METHYL-1,3-DIHYDRO-2,3'-BIINDOL-2'(1'H)-ONE, CELL DIVISION PROTEIN KINASE 2
Authors:Schaefer, M, Jautelat, R, Brumby, T, Briem, H, Eisenbrand, G, Schwahn, S, Krueger, M, Luecking, U, Prien, O, Siemeister, G.
Deposit date:2005-01-11
Release date:2005-03-09
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:From the Insoluble Dye Indirubin Towards Highly Active, Soluble Cdk2-Inhibitors
Chembiochem, 6, 2005
1QFI
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BU of 1qfi by Molmil
SYNTHESIS AND STRUCTURE OF PROLINE RING MODIFIED ACTINOMYCINS OF X TYPE
Descriptor: ACTINOMYCIN X2, ETHYL ACETATE, METHANOL
Authors:Lifferth, A, Bahner, I, Lackner, H, Schaefer, M.
Deposit date:1999-04-12
Release date:2003-07-15
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (0.91 Å)
Cite:Synthesis and Structure of Proline Ring Modified Actinomycins of the X-Type
Z.Naturforsch., 54, 1999
5A0C
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BU of 5a0c by Molmil
Crystal Structure of human neutrophil elastase in complex with a dihydropyrimidone inhibitor
Descriptor: (6S)-6-(4-cyano-2-methylsulfonyl-phenyl)-4-methyl-2-oxidanylidene-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carbonitrile, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ...
Authors:vonNussbaum, F, Li, V.M.-J, Allerheiligen, S, Anlauf, S, Baerfacker, L, Bechem, M, Delbeck, M, Fitzgerald, M.F, Gerisch, M, Gielen-Haertwig, H, Haning, H, Karthaus, D, Lang, D, Lustig, K, Meibom, D, Mittendorf, J, Rosentreter, U, Schaefer, M, Schaefer, S, Schamberger, J, Telan, L.A, Tersteegen, A.
Deposit date:2015-04-17
Release date:2015-08-19
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Freezing the Bioactive Conformation to Boost Potency: The Identification of BAY 85-8501, a Selective and Potent Inhibitor of Human Neutrophil Elastase for Pulmonary Diseases.
ChemMedChem, 10, 2015
5A8Y
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Crystal Structure of human neutrophil elastase in complex with a dihydropyrimidone inhibitor
Descriptor: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, MALONATE ION, ...
Authors:vonNussbaum, F, Li, V.M, Meibom, D, Anlauf, S, Bechem, M, Delbeck, M, Gerisch, M, Harrenga, A, Karthaus, D, Lang, D, Lustig, K, Mittendorf, J, Schaefer, M, Schaefer, S, Schamberger, J.
Deposit date:2015-07-17
Release date:2016-08-03
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Potent and Selective Human Neutrophil Elastase Inhibitors with Novel Equatorial Ring Topology: In Vivo Efficacy of the Polar Pyrimidopyridazine Bay-8040 in a Pulmonary Arterial Hypertension Rat Model.
Chemmedchem, 11, 2016
5A8X
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Crystal Structure of human neutrophil elastase in complex with a dihydropyrimidone inhibitor
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, Neutrophil elastase, alpha-L-fucopyranose-(1-6)-2-acetamido-2-deoxy-beta-D-glucopyranose, ...
Authors:vonNussbaum, F, Li, V.M, Meibom, D, Anlauf, S, Bechem, M, Delbeck, M, Gerisch, M, Harrenga, A, Karthaus, D, Lang, D, Lustig, K, Mittendorf, J, Schaefer, M, Schaefer, S, Schamberger, J.
Deposit date:2015-07-17
Release date:2016-08-03
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (2.23 Å)
Cite:Potent and Selective Human Neutrophil Elastase Inhibitors with Novel Equatorial Ring Topology: in vivo Efficacy of the Polar Pyrimidopyridazine BAY-8040 in a Pulmonary Arterial Hypertension Rat Model.
ChemMedChem, 11, 2016
5A0A
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Crystal Structure of human neutrophil elastase in complex with a dihydropyrimidone inhibitor
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, 5-[(6R)-5-ethanoyl-4-methyl-2-oxidanylidene-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidin-6-yl]pyridine-2-carbonitrile, ...
Authors:vonNussbaum, F, Li, V.M.-J, Allerheiligen, S, Anlauf, S, Baerfacker, L, Bechem, M, Delbeck, M, Fitzgerald, M.F, Gerisch, M, Gielen-Haertwig, H, Haning, H, Karthaus, D, Lang, D, Lustig, K, Meibom, D, Mittendorf, J, Rosentreter, U, Schaefer, M, Schaefer, S, Schamberger, J, Telan, L.A, Tersteegen, A.
Deposit date:2015-04-17
Release date:2015-08-19
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.78 Å)
Cite:Freezing the Bioactive Conformation to Boost Potency: The Identification of BAY 85-8501, a Selective and Potent Inhibitor of Human Neutrophil Elastase for Pulmonary Diseases.
ChemMedChem, 10, 2015
5A09
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BU of 5a09 by Molmil
Crystal Structure of human neutrophil elastase in complex with a dihydropyrimidone inhibitor
Descriptor: 2-[(4R)-4-(4-cyanophenyl)-5-ethanoyl-6-methyl-2-oxidanylidene-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]ethanoic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose, NEUTROPHIL ELASTASE, ...
Authors:vonNussbaum, F, Li, V.M.-J, Allerheiligen, S, Anlauf, S, Baerfacker, L, Bechem, M, Delbeck, M, Fitzgerald, M.F, Gerisch, M, Gielen-Haertwig, H, Haning, H, Karthaus, D, Lang, D, Lustig, K, Meibom, D, Mittendorf, J, Rosentreter, U, Schaefer, M, Schaefer, S, Schamberger, J, Telan, L.A, Tersteegen, A.
Deposit date:2015-04-17
Release date:2015-08-19
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.81 Å)
Cite:Freezing the Bioactive Conformation to Boost Potency: The Identification of BAY 85-8501, a Selective and Potent Inhibitor of Human Neutrophil Elastase for Pulmonary Diseases.
ChemMedChem, 10, 2015
5A0B
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BU of 5a0b by Molmil
Crystal Structure of human neutrophil elastase in complex with a dihydropyrimidone inhibitor
Descriptor: (4R)-4-(4-cyanophenyl)-6-methyl-2-oxidanylidene-3-[2-oxidanylidene-2-(4-propan-2-ylpiperazin-1-yl)ethyl]-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carbonitrile, 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, ...
Authors:vonNussbaum, F, Li, V.M.-J, Allerheiligen, S, Anlauf, S, Baerfacker, L, Bechem, M, Delbeck, M, Fitzgerald, M.F, Gerisch, M, Gielen-Haertwig, H, Haning, H, Karthaus, D, Lang, D, Lustig, K, Meibom, D, Mittendorf, J, Rosentreter, U, Schaefer, M, Schaefer, S, Schamberger, J, Telan, L.A, Tersteegen, A.
Deposit date:2015-04-17
Release date:2015-08-19
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (2.23 Å)
Cite:Freezing the Bioactive Conformation to Boost Potency: The Identification of BAY 85-8501, a Selective and Potent Inhibitor of Human Neutrophil Elastase for Pulmonary Diseases.
ChemMedChem, 10, 2015
5A8Z
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BU of 5a8z by Molmil
Crystal Structure of human neutrophil elastase in complex with a dihydropyrimidone inhibitor
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-[(4R)-7-methyl-2,5-bis(oxidanylidene)-1-[3-(trifluoromethyl)phenyl]-3,4,6,8-tetrahydropyrimido[4,5-d]pyridazin-4-yl]benzenecarbonitrile, Neutrophil elastase, ...
Authors:von Nussbaum, F, Li, V.M, Meibom, D, Anlauf, S, Bechem, M, Delbeck, M, Gerisch, M, Harrenga, A, Karthaus, D, Lang, D, Lustig, K, Mittendorf, J, Schaefer, M, Schaefer, S, Schamberger, J.
Deposit date:2015-07-17
Release date:2016-08-03
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (2 Å)
Cite:Potent and Selective Human Neutrophil Elastase Inhibitors with Novel Equatorial Ring Topology: in vivo Efficacy of the Polar Pyrimidopyridazine BAY-8040 in a Pulmonary Arterial Hypertension Rat Model.
ChemMedChem, 11, 2016
7LGK
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BU of 7lgk by Molmil
Crystal structure of soluble guanylate cyclase activator runcaciguat (BAY 1101042) bound to nostoc H-NOX domain
Descriptor: CHLORIDE ION, GLYCEROL, H-NOX domain protein, ...
Authors:van den Akker, F, Kumar, V, Schaefer, M.
Deposit date:2021-01-20
Release date:2021-05-05
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Discovery of the Soluble Guanylate Cyclase Activator Runcaciguat (BAY 1101042).
J.Med.Chem., 64, 2021
5ABW
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BU of 5abw by Molmil
Neutrophil elastase inhibitors for the treatment of (cardio)pulmonary diseases
Descriptor: 1-(3-CHLOROPHENYL)-5-(3,5-DIMETHYLISOXAZOL-4-YL)-6-METHYL-N-[4-(METHYLSULFONYL)BENZYL]-2-OXO-1,2-DIHYDROPYRIDINE-3-CARBOXAMIDE, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, ...
Authors:von Nussbaum, F, Li, V.M, Schaefer, M.
Deposit date:2015-08-10
Release date:2015-08-19
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Neutrophil elastase inhibitors for the treatment of (cardio)pulmonary diseases: Into clinical testing with pre-adaptive pharmacophores.
Bioorg. Med. Chem. Lett., 25, 2015
2W26
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Factor Xa in complex with BAY59-7939
Descriptor: 5-chloro-N-({(5S)-2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl}methyl)thiophene-2-carboxamide, ACTIVATED FACTOR XA HEAVY CHAIN, CALCIUM ION
Authors:Roehrig, S, Straub, A, Pohlmann, J, Lampe, T, Pernerstorfer, J, Schlemmer, K, Reinemer, P, Perzborn, E, Schaefer, M.
Deposit date:2008-10-24
Release date:2008-11-11
Last modified:2021-04-28
Method:X-RAY DIFFRACTION (2.08 Å)
Cite:Discovery of the Novel Antithrombotic Agent 5-Chloro-N-({(5S)-2-Oxo-3- [4-(3-Oxomorpholin-4-Yl)Phenyl]-1,3-Oxazolidin-5-Yl}Methyl)Thiophene-2- Carboxamide (Bay 59-7939): An Oral, Direct Factor Xa Inhibitor.
J.Med.Chem., 48, 2005
4BGH
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BU of 4bgh by Molmil
Crystal Structure of CDK2 in complex with pan-CDK Inhibitor
Descriptor: 4-((5-BROMO-4-(PROP-2-YN-1-YLAMINO)PYRIMIDIN-2-YL)AMINO)BENZENESULFONAMIDE, CYCLIN-DEPENDENT KINASE 2
Authors:Luecking, U, Jautelat, R, Krueger, M, Brumby, T, Lienau, P, Schaefer, M, Briem, H, Schulze, J, Hillisch, A, Reichel, A, Siemeister, G.
Deposit date:2013-03-26
Release date:2013-09-04
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:The Lab Oddity Prevails: Discovery of Pan-Cdk Inhibitor (R)- S-Cyclopropyl-S-(4-{[4-{[(1R,2R)-2-Hydroxy-1-Methylpropyl]Oxy}-5-(Trifluoromethyl)Pyrimidin-2-Yl]Amino}Phenyl)Sulfoximide (Bay 1000394) for the Treatment of Cancer.
Chemmedchem, 8, 2013

218853

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