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3LCD
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BU of 3lcd by Molmil
Inhibitor Bound to A DFG-In structure of the Kinase Domain of CSF-1R
Descriptor: Macrophage colony-stimulating factor 1 receptor, N~3~-(2,6-dichlorobenzyl)-5-(4-{[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]carbonyl}phenyl)pyrazine-2,3-diamine, SULFATE ION
Authors:Kamtekar, S, Day, J.E, Reitz, B.A, Mathis, K.J, Meyers, M.J.
Deposit date:2010-01-10
Release date:2010-03-02
Last modified:2017-07-26
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Structure-based drug design enables conversion of a DFG-in binding CSF-1R kinase inhibitor to a DFG-out binding mode
Bioorg.Med.Chem.Lett., 20, 2010
3LCO
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BU of 3lco by Molmil
Inhibitor Bound to A DFG-Out structure of the Kinase Domain of CSF-1R
Descriptor: 3-({4-methoxy-5-[(4-methoxybenzyl)oxy]pyridin-2-yl}methoxy)-5-(1-methyl-1H-pyrazol-4-yl)pyrazin-2-amine, Macrophage colony-stimulating factor 1 receptor
Authors:Kamtekar, S, Day, J.E, Reitz, B.A, Mathis, K.J, Meyers, M.J.
Deposit date:2010-01-11
Release date:2010-09-15
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (3.4 Å)
Cite:Structure-based drug design enables conversion of a DFG-in binding CSF-1R kinase inhibitor to a DFG-out binding mode.
Bioorg.Med.Chem.Lett., 20, 2010
1L2J
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BU of 1l2j by Molmil
Human Estrogen Receptor beta Ligand-binding Domain in Complex with (R,R)-5,11-cis-diethyl-5,6,11,12-tetrahydrochrysene-2,8-diol
Descriptor: (R,R)-5,11-CIS-DIETHYL-5,6,11,12-TETRAHYDROCHRYSENE-2,8-DIOL, ESTROGEN RECEPTOR BETA
Authors:Shiau, A.K, Barstad, D, Radek, J.T, Meyers, M.J, Nettles, K.W, Katzenellenbogen, B.S, Katzenellenbogen, J.A, Agard, D.A, Greene, G.L.
Deposit date:2002-02-21
Release date:2002-05-01
Last modified:2023-08-16
Method:X-RAY DIFFRACTION (2.95 Å)
Cite:Structural characterization of a subtype-selective ligand reveals a novel mode of estrogen receptor antagonism.
Nat.Struct.Biol., 9, 2002
1L2I
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BU of 1l2i by Molmil
Human Estrogen Receptor alpha Ligand-binding Domain in Complex with (R,R)-5,11-cis-diethyl-5,6,11,12-tetrahydrochrysene-2,8-diol and a Glucocorticoid Receptor Interacting Protein 1 NR box II Peptide
Descriptor: (R,R)-5,11-CIS-DIETHYL-5,6,11,12-TETRAHYDROCHRYSENE-2,8-DIOL, CHLORIDE ION, ESTROGEN RECEPTOR, ...
Authors:Shiau, A.K, Barstad, D, Radek, J.T, Meyers, M.J, Nettles, K.W, Katzenellenbogen, B.S, Katzenellenbogen, J.A, Agard, D.A, Greene, G.L.
Deposit date:2002-02-21
Release date:2002-05-01
Last modified:2023-08-16
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Structural characterization of a subtype-selective ligand reveals a novel mode of estrogen receptor antagonism.
Nat.Struct.Biol., 9, 2002
5VEB
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BU of 5veb by Molmil
Crystal structure of a Fab binding to extracellular domain 5 of Cadherin-6
Descriptor: 2-acetamido-2-deoxy-alpha-D-galactopyranose, Cadherin-6, SUCCINIC ACID, ...
Authors:Zhu, X, Bialucha, C.U, London, A, Clark, K, Hu, T.
Deposit date:2017-04-04
Release date:2017-06-07
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (2.34 Å)
Cite:Discovery and Optimization of HKT288, a Cadherin-6-Targeting ADC for the Treatment of Ovarian and Renal Cancers.
Cancer Discov, 7, 2017
6CN5
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BU of 6cn5 by Molmil
HUMAN RETENOID-RELATED ORPHAN RECEPTOR-GAMMA LIGAND- BINDING DOMAIN IN COMPLEX WITH INDOLE LIGAND CP9b IN INVERSE AGONIST CONFORMATION
Descriptor: 4-cyano-N-{3-[1-(cyclohexanecarbonyl)piperidin-4-yl]-1-methyl-1H-indol-5-yl}pyridine-2-carboxamide, Nuclear receptor ROR-gamma
Authors:Kauppi, B, Vajdos, F.
Deposit date:2018-03-07
Release date:2018-09-05
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Discovery of 3-Cyano- N-(3-(1-isobutyrylpiperidin-4-yl)-1-methyl-4-(trifluoromethyl)-1 H-pyrrolo[2,3- b]pyridin-5-yl)benzamide: A Potent, Selective, and Orally Bioavailable Retinoic Acid Receptor-Related Orphan Receptor C2 Inverse Agonist.
J. Med. Chem., 61, 2018
6CN6
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BU of 6cn6 by Molmil
RORC2 LBD complexed with compound 34
Descriptor: 3-cyano-N-{3-[1-(cyclopentanecarbonyl)piperidin-4-yl]-1,4-dimethyl-1H-indol-5-yl}benzamide, Nuclear receptor ROR-gamma
Authors:Kauppi, B, Vajdos, F.
Deposit date:2018-03-07
Release date:2018-09-05
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2.45 Å)
Cite:Discovery of 3-Cyano- N-(3-(1-isobutyrylpiperidin-4-yl)-1-methyl-4-(trifluoromethyl)-1 H-pyrrolo[2,3- b]pyridin-5-yl)benzamide: A Potent, Selective, and Orally Bioavailable Retinoic Acid Receptor-Related Orphan Receptor C2 Inverse Agonist.
J. Med. Chem., 61, 2018
8DEY
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BU of 8dey by Molmil
Ternary complex structure of Cereblon-DDB1 bound to IKZF2(ZF2,3) and the molecular glue DKY709
Descriptor: (3S)-3-[5-(1-benzylpiperidin-4-yl)-1-oxo-1,3-dihydro-2H-isoindol-2-yl]piperidine-2,6-dione, DNA damage-binding protein 1, Protein cereblon, ...
Authors:Ma, X, Ornelas, E, Clifton, M.C.
Deposit date:2022-06-21
Release date:2023-03-08
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (3.7 Å)
Cite:Discovery and characterization of a selective IKZF2 glue degrader for cancer immunotherapy.
Cell Chem Biol, 30, 2023
5EHR
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BU of 5ehr by Molmil
Non-receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitor SHP099
Descriptor: 6-(4-azanyl-4-methyl-piperidin-1-yl)-3-[2,3-bis(chloranyl)phenyl]pyrazin-2-amine, PHOSPHATE ION, Tyrosine-protein phosphatase non-receptor type 11
Authors:Stams, T, Fodor, M.
Deposit date:2015-10-28
Release date:2016-06-29
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Allosteric inhibition of SHP2 phosphatase inhibits cancers driven by receptor tyrosine kinases.
Nature, 535, 2016
5EHP
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BU of 5ehp by Molmil
Non-receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitor SHP836
Descriptor: 5-[2,3-bis(chloranyl)phenyl]-2-[(3~{R},5~{S})-3,5-dimethylpiperazin-1-yl]pyrimidin-4-amine, PHOSPHATE ION, Tyrosine-protein phosphatase non-receptor type 11
Authors:Stams, T, Fodor, M.
Deposit date:2015-10-28
Release date:2016-07-06
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Allosteric Inhibition of SHP2: Identification of a Potent, Selective, and Orally Efficacious Phosphatase Inhibitor.
J.Med.Chem., 59, 2016
7U8F
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BU of 7u8f by Molmil
Ternary complex structure of Cereblon-DDB1 bound to IKZF2(ZF2) and the molecular glue DKY709
Descriptor: (3S)-3-[5-(1-benzylpiperidin-4-yl)-1-oxo-1,3-dihydro-2H-isoindol-2-yl]piperidine-2,6-dione, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, DNA damage-binding protein 1, ...
Authors:Ma, X, Ornelas, E, Clifton, M.C.
Deposit date:2022-03-08
Release date:2023-03-08
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (3.15 Å)
Cite:Discovery and characterization of a selective IKZF2 glue degrader for cancer immunotherapy.
Cell Chem Biol, 30, 2023
3FYK
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BU of 3fyk by Molmil
Crystal structure of a benzthiophene lead bound to MAPKAP Kinase-2 (MK-2)
Descriptor: (3R)-3-(aminomethyl)-9-methoxy-1,2,3,4-tetrahydro-5H-[1]benzothieno[3,2-e][1,4]diazepin-5-one, MAP kinase-activated protein kinase 2
Authors:Kurumbail, R.G, Caspers, N.
Deposit date:2009-01-22
Release date:2009-04-07
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (3.5 Å)
Cite:Benzothiophene inhibitors of MK2. Part 2: improvements in kinase selectivity and cell potency.
Bioorg.Med.Chem.Lett., 19, 2009
3FZ1
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BU of 3fz1 by Molmil
Crystal structure of a benzthiophene inhibitor bound to human Cyclin-dependent Kinase-2 (CDK-2)
Descriptor: (3R)-3-(aminomethyl)-9-methoxy-1,2,3,4-tetrahydro-5H-[1]benzothieno[3,2-e][1,4]diazepin-5-one, Cell division protein kinase 2
Authors:Kurumbail, R.G, Caspers, N.
Deposit date:2009-01-23
Release date:2009-04-07
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Benzothiophene inhibitors of MK2. Part 2: improvements in kinase selectivity and cell potency.
Bioorg.Med.Chem.Lett., 19, 2009
3FYJ
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BU of 3fyj by Molmil
Crystal structure of an optimzied benzothiophene inhibitor bound to MAPKAP Kinase-2 (MK-2)
Descriptor: (10R)-10-methyl-3-(6-methylpyridin-3-yl)-9,10,11,12-tetrahydro-8H-[1,4]diazepino[5',6':4,5]thieno[3,2-f]quinolin-8-one, MAP kinase-activated protein kinase 2
Authors:Kurumbail, R.G, Caspers, N.
Deposit date:2009-01-22
Release date:2009-04-07
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (3.8 Å)
Cite:Benzothiophene inhibitors of MK2. Part 2: improvements in kinase selectivity and cell potency.
Bioorg.Med.Chem.Lett., 19, 2009
7JVN
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BU of 7jvn by Molmil
Non-receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitor Compound 24
Descriptor: 6-(4-amino-4-methylpiperidin-1-yl)-3-[(2,3-dichlorophenyl)sulfanyl]pyrazin-2-amine, PHOSPHATE ION, Tyrosine-protein phosphatase non-receptor type 11
Authors:Fodor, M, Stams, T.
Deposit date:2020-08-21
Release date:2020-09-23
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.917 Å)
Cite:Identification of TNO155, an Allosteric SHP2 Inhibitor for the Treatment of Cancer.
J.Med.Chem., 63, 2020
7JVM
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BU of 7jvm by Molmil
Non-receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitor TNO155
Descriptor: (3S,4S)-8-{6-amino-5-[(2-amino-3-chloropyridin-4-yl)sulfanyl]pyrazin-2-yl}-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine, PHOSPHATE ION, Tyrosine-protein phosphatase non-receptor type 11
Authors:Fodor, M, Stams, T.
Deposit date:2020-08-21
Release date:2020-09-23
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.166 Å)
Cite:Identification of TNO155, an Allosteric SHP2 Inhibitor for the Treatment of Cancer.
J.Med.Chem., 63, 2020
2P3G
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BU of 2p3g by Molmil
Crystal structure of a pyrrolopyridine inhibitor bound to MAPKAP Kinase-2
Descriptor: 2-[2-(2-FLUOROPHENYL)PYRIDIN-4-YL]-1,5,6,7-TETRAHYDRO-4H-PYRROLO[3,2-C]PYRIDIN-4-ONE, MAP kinase-activated protein kinase 2
Authors:Kurumbail, R.G, Caspers, N.
Deposit date:2007-03-08
Release date:2007-06-12
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (3.8 Å)
Cite:Pyrrolopyridine Inhibitors of Mitogen-Activated Protein Kinase-Activated Protein Kinase 2 (MK-2).
J.Med.Chem., 50, 2007

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