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4CC5
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BU of 4cc5 by Molmil
Fragment-Based Discovery of 6 Azaindazoles As Inhibitors of Bacterial DNA Ligase
Descriptor: 2-chloranyl-6-(1H-1,2,4-triazol-3-yl)pyrazine, DNA LIGASE, SULFATE ION
Authors:Howard, S, Amin, N, Benowitz, A.B, Chiarparin, E, Cui, H, Deng, X, Heightman, T.D, Holmes, D.J, Hopkins, A, Huang, J, Jin, Q, Kreatsoulas, C, Martin, A.C.L, Massey, F, McCloskey, L, Mortenson, P.N, Pathuri, P, Tisi, D, Williams, P.A.
Deposit date:2013-10-18
Release date:2014-06-18
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.88 Å)
Cite:Fragment-Based Discovery of 6-Azaindazoles as Inhibitors of Bacterial DNA Ligase.
Acs Med.Chem.Lett., 4, 2013
4CC6
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BU of 4cc6 by Molmil
Fragment-Based Discovery of 6 Azaindazoles As Inhibitors of Bacterial DNA Ligase
Descriptor: 2-{[2-(1H-pyrazolo[3,4-c]pyridin-3-yl)-6-(trifluoromethyl)pyridin-4-yl]amino}ethanol, DNA LIGASE, SULFATE ION
Authors:Howard, S, Amin, N, Benowitz, A.B, Chiarparin, E, Cui, H, Deng, X, Heightman, T.D, Holmes, D.J, Hopkins, A, Huang, J, Jin, Q, Kreatsoulas, C, Martin, A.C.L, Massey, F, McCloskey, L, Mortenson, P.N, Pathuri, P, Tisi, D, Williams, P.A.
Deposit date:2013-10-18
Release date:2014-06-18
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.01 Å)
Cite:Fragment-Based Discovery of 6-Azaindazoles as Inhibitors of Bacterial DNA Ligase.
Acs Med.Chem.Lett., 4, 2013
6W58
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BU of 6w58 by Molmil
hPGDS complexed with an aza-quinoline
Descriptor: 7-(azetidin-1-yl)-~{N}-[4-(2-oxidanylpropan-2-yl)cyclohexyl]-1,6-naphthyridine-3-carboxamide, GLUTATHIONE, Hematopoietic prostaglandin D synthase
Authors:Elkins, P.A, Ward, P.
Deposit date:2020-03-12
Release date:2020-11-04
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (2.395 Å)
Cite:The exploration of aza-quinolines as hematopoietic prostaglandin D synthase (H-PGDS) inhibitors with low brain exposure.
Bioorg.Med.Chem., 28, 2020
5BVW
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BU of 5bvw by Molmil
Fragment-based discovery of potent and selective DDR1/2 inhibitors
Descriptor: Epithelial discoidin domain-containing receptor 1, IODIDE ION, N-(2-CHLORO-6-METHYLPHENYL)-2-({6-[4-(2-HYDROXYETHYL)PIPERAZIN-1-YL]-2-METHYLPYRIMIDIN-4-YL}AMINO)-1,3-THIAZOLE-5-CARBOXAMIDE
Authors:Murray, C, Berdini, V, Buck, I, Carr, M, Cleasby, A, Coyle, J, Curry, J, Day, J, Hearn, K, Iqbal, A, Lee, L, Martins, V, Mortenson, P, Munck, J, Page, L, Patel, S, Roomans, S, Kirsten, T, Saxty, G.
Deposit date:2015-06-05
Release date:2015-08-05
Method:X-RAY DIFFRACTION (1.94 Å)
Cite:Fragment-Based Discovery of Potent and Selective DDR1/2 Inhibitors.
Acs Med.Chem.Lett., 6, 2015
5BVK
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BU of 5bvk by Molmil
Fragment-based discovery of potent and selective DDR1/2 inhibitors
Descriptor: 1-(2-chlorophenyl)-3-(pyridin-3-ylmethyl)urea, Epithelial discoidin domain-containing receptor 1, IODIDE ION
Authors:Murray, C, Berdini, V, Buck, I, Carr, M, Cleasby, A, Coyle, J, Curry, J, Day, J, Hearn, K, Iqbal, A, Lee, L, Martins, V, Mortenson, P, Munck, J, Page, L, Patel, S, Roomans, S, Kirsten, T, Saxty, G.
Deposit date:2015-06-05
Release date:2015-08-05
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (2.29 Å)
Cite:Fragment-Based Discovery of Potent and Selective DDR1/2 Inhibitors.
Acs Med.Chem.Lett., 6, 2015
5BVO
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BU of 5bvo by Molmil
Fragment-based discovery of potent and selective DDR1/2 inhibitors
Descriptor: Epithelial discoidin domain-containing receptor 1, IODIDE ION, N-(5-{(1S)-1-[(5-fluoro-1,3-benzoxazol-2-yl)amino]ethyl}-2-methylphenyl)imidazo[1,2-a]pyridine-3-carboxamide
Authors:Murray, C, Berdini, V, Buck, I, Carr, M, Cleasby, A, Coyle, J, Curry, J, Day, J, Hearn, K, Iqbal, A, Lee, L, Martins, V, Mortenson, P, Munck, J, Page, L, Patel, S, Roomans, S, Kirsten, T, Saxty, G.
Deposit date:2015-06-05
Release date:2015-08-05
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (1.98 Å)
Cite:Fragment-Based Discovery of Potent and Selective DDR1/2 Inhibitors.
Acs Med.Chem.Lett., 6, 2015
5BVN
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BU of 5bvn by Molmil
Fragment-based discovery of potent and selective DDR1/2 inhibitors
Descriptor: Epithelial discoidin domain-containing receptor 1, IODIDE ION, N-[5-({[(3-fluorophenyl)carbamoyl]amino}methyl)-2-methylphenyl]imidazo[1,2-a]pyridine-3-carboxamide
Authors:Murray, C, Berdini, V, Buck, I, Carr, M, Cleasby, A, Coyle, J, Curry, J, Day, J, Hearn, K, Iqbal, A, Lee, L, Martins, V, Mortenson, P, Munck, J, Page, L, Patel, S, Roomans, S, Kirsten, T, Saxty, G.
Deposit date:2015-06-05
Release date:2015-08-12
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (2.21 Å)
Cite:Fragment-Based Discovery of Potent and Selective DDR1/2 Inhibitors.
Acs Med.Chem.Lett., 6, 2015
6W8H
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BU of 6w8h by Molmil
H-PGDS complexed with inhibitor 1Y
Descriptor: 1,2-ETHANEDIOL, 7-cyclopropyl-N-[trans-4-(2-hydroxypropan-2-yl)cyclohexyl]-1,8-naphthyridine-3-carboxamide, GLUTATHIONE, ...
Authors:Shewchuk, L.M, Ward, P.
Deposit date:2020-03-20
Release date:2020-11-04
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.97 Å)
Cite:The exploration of aza-quinolines as hematopoietic prostaglandin D synthase (H-PGDS) inhibitors with low brain exposure.
Bioorg.Med.Chem., 28, 2020
4AUA
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BU of 4aua by Molmil
Liganded X-ray crystal structure of cyclin dependent kinase 6 (CDK6)
Descriptor: 1H-benzimidazol-2-yl(1H-pyrrol-2-yl)methanone, CYCLIN-DEPENDENT KINASE 6
Authors:Cho, Y.S, Angove, H, Brain, C, Chen, C.H.T, Cheng, R, Chopra, R, Chung, K, Congreve, M, Dagostin, C, Davis, D, Feltell, R, Giraldes, J, Hiscock, S, Kim, S, Kovats, S, Lagu, B, Lewry, K, Loo, A, Lu, Y, Luzzio, M, Maniara, W, Mcmenamin, R, Mortenson, P, Benning, R, O'Reilly, M, Rees, D, Shen, J, Smith, T, Wang, Y, Williams, G, Woolford, A, Wrona, W, Xu, M, Yang, F, Howard, S.
Deposit date:2012-05-15
Release date:2013-02-06
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (2.31 Å)
Cite:Fragment-Based Discovery of 7-Azabenzimidazoles as Potent, Highly Selective, and Orally Active CDK4/6 Inhibitors.
ACS Med Chem Lett, 3, 2012
6ZTC
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BU of 6ztc by Molmil
CRYSTAL STRUCTURE OF PROSTAGLANDIN D2 SYNTHASE IN COMPLEX WITH FRAGMENT 1A AT 1.84A RESOLUTION.
Descriptor: 1-[1-(3-fluorophenyl)-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one, GLUTATHIONE, GLYCEROL, ...
Authors:Somers, D.O.
Deposit date:2020-07-17
Release date:2021-07-28
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (1.84 Å)
Cite:A knowledge-based, structural-aided discovery of a novel class of 2-phenylimidazo[1,2-a]pyridine-6-carboxamide H-PGDS inhibitors.
Bioorg.Med.Chem.Lett., 47, 2021
7JR6
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BU of 7jr6 by Molmil
H-PDGS complexed with a 2-phenylimidazo[1,2-a]pyridine-6-carboxamide inhibitors
Descriptor: 1-(3-fluorophenyl)-N-[trans-4-(2-hydroxypropan-2-yl)cyclohexyl]-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-carboxamide, GLUTATHIONE, Hematopoietic prostaglandin D synthase, ...
Authors:Nolte, R.T, Somers, D.O, Gampe, R.T.
Deposit date:2020-08-11
Release date:2021-05-26
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.88 Å)
Cite:A knowledge-based, structural-aided discovery of a novel class of 2-phenylimidazo[1,2-a]pyridine-6-carboxamide H-PGDS inhibitors.
Bioorg.Med.Chem.Lett., 47, 2021
7JR8
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BU of 7jr8 by Molmil
H-PDGS complexed with a 2-phenylimidazo[1,2-a]pyridine-6-carboxamide inhibitors
Descriptor: 1,2-ETHANEDIOL, CHLORIDE ION, GLUTATHIONE, ...
Authors:Nolte, R.T, Somers, D.O, Gampe, R.T.
Deposit date:2020-08-11
Release date:2021-05-26
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.13 Å)
Cite:A knowledge-based, structural-aided discovery of a novel class of 2-phenylimidazo[1,2-a]pyridine-6-carboxamide H-PGDS inhibitors.
Bioorg.Med.Chem.Lett., 47, 2021
5FPO
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BU of 5fpo by Molmil
Structure of Bacterial DNA Ligase with small-molecule ligand 1H- indazol-7-amine (AT4213) in an alternate binding site.
Descriptor: 1H-indazol-7-amine, DNA LIGASE
Authors:Jhoti, H, Ludlow, R.F, Pathuri, P, Saini, H.K, Tickle, I.J, Tisi, D, Verdonk, M, Williams, P.A.
Deposit date:2015-12-02
Release date:2015-12-23
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.83 Å)
Cite:Detection of Secondary Binding Sites in Proteins Using Fragment Screening.
Proc.Natl.Acad.Sci.USA, 112, 2015
5FPR
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BU of 5fpr by Molmil
Structure of Bacterial DNA Ligase with small-molecule ligand pyrimidin-2-amine (AT371) in an alternate binding site.
Descriptor: DNA LIGASE, PYRIMIDIN-2-AMINE, SULFATE ION
Authors:Jhoti, H, Ludlow, R.F, Pathuri, P, Saini, H.K, Tickle, I.J, Tisi, D, Verdonk, M, Williams, P.A.
Deposit date:2015-12-02
Release date:2015-12-16
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2 Å)
Cite:Detection of Secondary Binding Sites in Proteins Using Fragment Screening.
Proc.Natl.Acad.Sci.USA, 112, 2015
6N4E
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BU of 6n4e by Molmil
hPGDS complexed with a quinoline-3-carboxamide
Descriptor: 7-(difluoromethoxy)-N-[trans-4-(2-hydroxypropan-2-yl)cyclohexyl]quinoline-3-carboxamide, GLUTATHIONE, Hematopoietic prostaglandin D synthase
Authors:Shewchuk, L.M, Ward, P.
Deposit date:2018-11-19
Release date:2019-03-27
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:The discovery of quinoline-3-carboxamides as hematopoietic prostaglandin D synthase (H-PGDS) inhibitors.
Bioorg. Med. Chem., 27, 2019
6N69
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BU of 6n69 by Molmil
rat hPGDS complexed with a quinoline
Descriptor: GLUTATHIONE, Hematopoietic prostaglandin D synthase, quinoline-3-carbonitrile
Authors:Shewchuk, L.M, Cleasby, A.
Deposit date:2018-11-26
Release date:2019-03-27
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2 Å)
Cite:The discovery of quinoline-3-carboxamides as hematopoietic prostaglandin D synthase (H-PGDS) inhibitors.
Bioorg. Med. Chem., 27, 2019
6QMD
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BU of 6qmd by Molmil
Small molecule inhibitor of the KEAP1-NRF2 protein-protein interaction
Descriptor: (3~{R})-3-(4-chlorophenyl)-3-(1-methylbenzotriazol-5-yl)propanoic acid, DIMETHYL SULFOXIDE, Kelch-like ECH-associated protein 1
Authors:Davies, T.G.
Deposit date:2019-02-07
Release date:2019-04-24
Last modified:2024-05-15
Method:X-RAY DIFFRACTION (1.94 Å)
Cite:Structure-Activity and Structure-Conformation Relationships of Aryl Propionic Acid Inhibitors of the Kelch-like ECH-Associated Protein 1/Nuclear Factor Erythroid 2-Related Factor 2 (KEAP1/NRF2) Protein-Protein Interaction.
J.Med.Chem., 62, 2019
6QME
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BU of 6qme by Molmil
Small molecule inhibitor of the KEAP1-NRF2 protein-protein interaction
Descriptor: (3~{S})-3-(4-chloranyl-3-methyl-phenyl)-3-(1-methylbenzotriazol-5-yl)propanoic acid, Kelch-like ECH-associated protein 1, SULFATE ION
Authors:Davies, T.G.
Deposit date:2019-02-07
Release date:2019-04-24
Last modified:2024-05-15
Method:X-RAY DIFFRACTION (1.81 Å)
Cite:Structure-Activity and Structure-Conformation Relationships of Aryl Propionic Acid Inhibitors of the Kelch-like ECH-Associated Protein 1/Nuclear Factor Erythroid 2-Related Factor 2 (KEAP1/NRF2) Protein-Protein Interaction.
J.Med.Chem., 62, 2019
6QMK
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BU of 6qmk by Molmil
Small molecule inhibitor of the KEAP1-NRF2 protein-protein interaction
Descriptor: (3~{S})-3-[3-[[1,1-bis(oxidanylidene)-3,4-dihydro-5,1$l^{6},2-benzoxathiazepin-2-yl]methyl]-4-methyl-phenyl]-3-(7-methoxy-1-methyl-benzotriazol-5-yl)propanoic acid, CHLORIDE ION, Kelch-like ECH-associated protein 1
Authors:Davies, T.G.
Deposit date:2019-02-07
Release date:2019-04-24
Last modified:2024-05-15
Method:X-RAY DIFFRACTION (1.72 Å)
Cite:Structure-Activity and Structure-Conformation Relationships of Aryl Propionic Acid Inhibitors of the Kelch-like ECH-Associated Protein 1/Nuclear Factor Erythroid 2-Related Factor 2 (KEAP1/NRF2) Protein-Protein Interaction.
J.Med.Chem., 62, 2019
6QMC
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BU of 6qmc by Molmil
Small molecule inhibitor of the KEAP1-NRF2 protein-protein interaction
Descriptor: (3~{S})-3-(4-chlorophenyl)-3-(2-oxidanylidene-1~{H}-pyridin-4-yl)propanoic acid, Kelch-like ECH-associated protein 1
Authors:Davies, T.G.
Deposit date:2019-02-07
Release date:2019-04-24
Last modified:2024-05-15
Method:X-RAY DIFFRACTION (1.77 Å)
Cite:Structure-Activity and Structure-Conformation Relationships of Aryl Propionic Acid Inhibitors of the Kelch-like ECH-Associated Protein 1/Nuclear Factor Erythroid 2-Related Factor 2 (KEAP1/NRF2) Protein-Protein Interaction.
J.Med.Chem., 62, 2019
6QMJ
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BU of 6qmj by Molmil
Small molecule inhibitor of the KEAP1-NRF2 protein-protein interaction
Descriptor: (3~{S})-3-(7-methoxy-1-methyl-benzotriazol-5-yl)-3-[4-methyl-3-[[methyl(phenylsulfonyl)amino]methyl]phenyl]propanoic acid, CHLORIDE ION, Kelch-like ECH-associated protein 1, ...
Authors:Davies, T.G.
Deposit date:2019-02-07
Release date:2019-04-24
Last modified:2019-05-22
Method:X-RAY DIFFRACTION (1.86 Å)
Cite:Structure-Activity and Structure-Conformation Relationships of Aryl Propionic Acid Inhibitors of the Kelch-like ECH-Associated Protein 1/Nuclear Factor Erythroid 2-Related Factor 2 (KEAP1/NRF2) Protein-Protein Interaction.
J.Med.Chem., 62, 2019
4EZ5
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BU of 4ez5 by Molmil
CDK6 (monomeric) in complex with inhibitor
Descriptor: Cyclin-dependent kinase 6, {5-[4-(dimethylamino)piperidin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl}[2-(isoquinolin-4-yl)pyridin-4-yl]methanone
Authors:Chopra, R, Xu, M.
Deposit date:2012-05-02
Release date:2013-02-06
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Fragment-Based Discovery of 7-Azabenzimidazoles as Potent, Highly Selective, and Orally Active CDK4/6 Inhibitors.
ACS Med Chem Lett, 3, 2012
8S0P
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BU of 8s0p by Molmil
A fragment-based inhibitor of SHP2
Descriptor: 1-[3-[2,3-bis(chloranyl)phenyl]-1H-pyrrolo[3,2-b]pyridin-6-yl]-4-methyl-piperidin-4-amine, Tyrosine-protein phosphatase non-receptor type 11
Authors:Cleasby, A, Price, A.
Deposit date:2024-02-14
Release date:2024-03-20
Last modified:2024-04-10
Method:X-RAY DIFFRACTION (2 Å)
Cite:Fragment-Based Discovery of Allosteric Inhibitors of SH2 Domain-Containing Protein Tyrosine Phosphatase-2 (SHP2).
J.Med.Chem., 67, 2024
8S0O
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BU of 8s0o by Molmil
A fragment-based inhibitor of SHP2
Descriptor: 3-[4-chloranyl-2-(1H-pyrazol-4-ylmethyl)indazol-5-yl]-5-methyl-6-(piperazin-1-ylmethyl)-1H-pyrrolo[3,2-b]pyridine, FORMIC ACID, Tyrosine-protein phosphatase non-receptor type 11
Authors:Cleasby, A, Price, A.
Deposit date:2024-02-14
Release date:2024-03-20
Last modified:2024-04-10
Method:X-RAY DIFFRACTION (1.834 Å)
Cite:Fragment-Based Discovery of Allosteric Inhibitors of SH2 Domain-Containing Protein Tyrosine Phosphatase-2 (SHP2).
J.Med.Chem., 67, 2024
8S0J
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BU of 8s0j by Molmil
A fragment-based inhibitor of SHP2
Descriptor: 3-[3-[2,3-bis(chloranyl)phenyl]-1H-pyrrolo[3,2-b]pyridin-6-yl]propan-1-amine, Tyrosine-protein phosphatase non-receptor type 11
Authors:Cleasby, A, Price, A.
Deposit date:2024-02-14
Release date:2024-03-20
Last modified:2024-04-10
Method:X-RAY DIFFRACTION (1.89 Å)
Cite:Fragment-Based Discovery of Allosteric Inhibitors of SH2 Domain-Containing Protein Tyrosine Phosphatase-2 (SHP2).
J.Med.Chem., 67, 2024

 

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