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6TMP
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BU of 6tmp by Molmil
Rapid optimisation of fragments and hits to lead compounds from screening of crude reaction mixtures
Descriptor: MAGNESIUM ION, N-(2-AMINOETHYL)-2-{3-CHLORO-4-[(4-ISOPROPYLBENZYL)OXY]PHENYL} ACETAMIDE, [2,4-bis(oxidanyl)phenyl]-[(1~{R})-6,7-dimethoxy-1-pyridin-3-yl-3,4-dihydro-1~{H}-isoquinolin-2-yl]methanone, ...
Authors:Baker, L.M, Aimon, A, Murray, J.B, Surgenor, A.E, Matassova, N, Roughley, S.D, von Delft, F, Hubbard, R.E.
Deposit date:2019-12-05
Release date:2020-10-14
Method:X-RAY DIFFRACTION (2.076 Å)
Cite:Rapid optimisation of fragments and hits to lead compounds from screening of crude reaction mixtures
Commun Chem, 2020
6TN0
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BU of 6tn0 by Molmil
Rapid optimisation of fragments and hits to lead compounds from screening of crude reaction mixtures
Descriptor: 2,4-bis(oxidanyl)benzamide, CHLORIDE ION, DIMETHYL SULFOXIDE, ...
Authors:Baker, L.M, Aimon, A, Murray, J.B, Surgenor, A.E, Matassova, N, Roughley, S.D, von Delft, F, Hubbard, R.E.
Deposit date:2019-12-05
Release date:2020-10-14
Method:X-RAY DIFFRACTION (1.905 Å)
Cite:Rapid optimisation of fragments and hits to lead compounds from screening of crude reaction mixtures
Commun Chem, 2020
6TN4
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BU of 6tn4 by Molmil
Rapid optimisation of fragments and hits to lead compounds from screening of crude reaction mixtures
Descriptor: 2,4-bis(oxidanyl)benzamide, CHLORIDE ION, Heat shock protein HSP 90-alpha
Authors:Baker, L.M, Aimon, A, Murray, J.B, Surgenor, A.E, Matassova, N, Roughley, S.D, von Delft, F, Hubbard, R.E.
Deposit date:2019-12-05
Release date:2020-10-14
Method:X-RAY DIFFRACTION (1.274 Å)
Cite:Rapid optimisation of fragments and hits to lead compounds from screening of crude reaction mixtures
Commun Chem, 2020
6TMQ
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BU of 6tmq by Molmil
Rapid optimisation of fragments and hits to lead compounds from screening of crude reaction mixtures
Descriptor: DIMETHYL SULFOXIDE, N-(2-AMINOETHYL)-2-{3-CHLORO-4-[(4-ISOPROPYLBENZYL)OXY]PHENYL} ACETAMIDE, [2,4-bis(oxidanyl)phenyl]-[(1~{S})-6,7-dimethoxy-1-pyridin-3-yl-3,4-dihydro-1~{H}-isoquinolin-2-yl]methanone, ...
Authors:Baker, L.M, Aimon, A, Murray, J.B, Surgenor, A.E, Matassova, N, Roughley, S.D, von Delft, F, Hubbard, R.E.
Deposit date:2019-12-05
Release date:2020-10-14
Method:X-RAY DIFFRACTION (2.112 Å)
Cite:Rapid optimisation of fragments and hits to lead compounds from screening of crude reaction mixtures
Commun Chem, 2020
6TMZ
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BU of 6tmz by Molmil
Rapid optimisation of fragments and hits to lead compounds from screening of crude reaction mixtures
Descriptor: MAGNESIUM ION, N-(2-AMINOETHYL)-2-{3-CHLORO-4-[(4-ISOPROPYLBENZYL)OXY]PHENYL} ACETAMIDE, [2,4-bis(oxidanyl)phenyl]-[(1~{R})-6,7-dimethoxy-1-pyridin-3-yl-3,4-dihydro-1~{H}-isoquinolin-2-yl]methanone, ...
Authors:Baker, L.M, Aimon, A, Murray, J.B, Surgenor, A.E, Matassova, N, Roughley, S.D, von Delft, F, Hubbard, R.E.
Deposit date:2019-12-05
Release date:2020-10-14
Method:X-RAY DIFFRACTION (2.71 Å)
Cite:Rapid optimisation of fragments and hits to lead compounds from screening of crude reaction mixtures
Commun Chem, 2020
6TN2
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BU of 6tn2 by Molmil
Rapid optimisation of fragments and hits to lead compounds from screening of crude reaction mixtures
Descriptor: CHLORIDE ION, DIMETHYL SULFOXIDE, N-(2-AMINOETHYL)-2-{3-CHLORO-4-[(4-ISOPROPYLBENZYL)OXY]PHENYL} ACETAMIDE, ...
Authors:Baker, L.M, Aimon, A, Murray, J.B, Surgenor, A.E, Matassova, N, Roughley, S.D, von Delft, F, Hubbard, R.E.
Deposit date:2019-12-05
Release date:2020-10-14
Method:X-RAY DIFFRACTION (1.768 Å)
Cite:Rapid optimisation of fragments and hits to lead compounds from screening of crude reaction mixtures
Commun Chem, 2020
6TN5
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BU of 6tn5 by Molmil
Rapid optimisation of fragments and hits to lead compounds from screening of crude reaction mixtures
Descriptor: CHLORIDE ION, Heat shock protein HSP 90-alpha, ~{N}-(4-aminocarbonylphenyl)-~{N}-methyl-2,4-bis(oxidanyl)benzamide
Authors:Baker, L.M, Aimon, A, Murray, J.B, Surgenor, A.E, Matassova, N, Roughley, S.D, von Delft, F, Hubbard, R.E.
Deposit date:2019-12-05
Release date:2020-10-14
Method:X-RAY DIFFRACTION (1.165 Å)
Cite:Rapid optimisation of fragments and hits to lead compounds from screening of crude reaction mixtures
Commun Chem, 2020
8AHE
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BU of 8ahe by Molmil
PAC-FragmentDEL: Photoactivated covalent capture of DNA encoded fragments for hit discovery
Descriptor: SULFATE ION, UDP-N-acetylglucosamine 2-epimerase, ~{N},5-dimethyl-1-phenyl-pyrazole-4-sulfonamide
Authors:Baker, L.M, Murray, J.B, Hubbard, R.E.
Deposit date:2022-07-21
Release date:2022-09-14
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.108 Å)
Cite:PAC-FragmentDEL - photoactivated covalent capture of DNA-encoded fragments for hit discovery.
Rsc Med Chem, 13, 2022
8AHI
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BU of 8ahi by Molmil
PAC-FragmentDEL: Photoactivated covalent capture of DNA encoded fragments for hit discovery
Descriptor: Serine/threonine-protein kinase PAK 4, ~{N}-methyl-1,3-benzothiazole-6-carboxamide
Authors:Baker, L.M, Murray, J.B, Hubbard, R.E.
Deposit date:2022-07-21
Release date:2022-09-14
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.69 Å)
Cite:PAC-FragmentDEL - photoactivated covalent capture of DNA-encoded fragments for hit discovery.
Rsc Med Chem, 13, 2022
8AHF
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BU of 8ahf by Molmil
PAC-FragmentDEL: Photoactivated covalent capture of DNA encoded fragments for hit discovery
Descriptor: (2~{R},4~{S})-4-[bis(fluoranyl)methoxy]-~{N}-methyl-1-(2~{H}-pyrazolo[4,3-b]pyridin-6-ylcarbonyl)pyrrolidine-2-carboxamide, SULFATE ION, UDP-N-acetylglucosamine 2-epimerase
Authors:Baker, L.M, Murray, J.B, Hubbard, R.E.
Deposit date:2022-07-21
Release date:2022-09-14
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.271 Å)
Cite:PAC-FragmentDEL - photoactivated covalent capture of DNA-encoded fragments for hit discovery.
Rsc Med Chem, 13, 2022
8AHG
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BU of 8ahg by Molmil
PAC-FragmentDEL: Photoactivated covalent capture of DNA encoded fragments for hit discovery
Descriptor: Serine/threonine-protein kinase PAK 4, ~{N}-methyl-3-propan-2-yl-1~{H}-pyrazolo[3,4-c]pyridine-4-carboxamide
Authors:Baker, L.M, Murray, J.B, Hubbard, R.E.
Deposit date:2022-07-21
Release date:2022-09-14
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.885 Å)
Cite:PAC-FragmentDEL - photoactivated covalent capture of DNA-encoded fragments for hit discovery.
Rsc Med Chem, 13, 2022
8AHH
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BU of 8ahh by Molmil
PAC FragmentDEL: Photoactivated covalent capture of DNA encoded fragments for hit discovery
Descriptor: 5-cyano-~{N}-methyl-pyrazolo[1,5-a]pyridine-3-carboxamide, Serine/threonine-protein kinase PAK 4
Authors:Baker, L.M, Murray, J.B, Hubbard, R.E.
Deposit date:2022-07-21
Release date:2022-09-14
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.037 Å)
Cite:PAC-FragmentDEL - photoactivated covalent capture of DNA-encoded fragments for hit discovery.
Rsc Med Chem, 13, 2022
3KAF
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BU of 3kaf by Molmil
Structure-guided design of alpha-amino acid-derived Pin1 inhibitors
Descriptor: 3-(1H-benzimidazol-2-yl)-N-(1-benzothiophen-2-ylcarbonyl)-D-alanine, Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1
Authors:Baker, L.M, Dokurno, P, Robinson, D.A, Surgenor, A.E, Murray, J.B, Potter, A.J, Moore, J.D.
Deposit date:2009-10-19
Release date:2009-12-22
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Structure-guided design of alpha-amino acid-derived Pin1 inhibitors
Bioorg.Med.Chem.Lett., 20, 2010
3KAH
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BU of 3kah by Molmil
Structure-guided design of alpha-amino acid-derived Pin1 inhibitors
Descriptor: 3-(1H-benzimidazol-2-yl)-N-[(1-methyl-3-phenyl-1H-pyrazol-5-yl)carbonyl]-D-alanine, DODECAETHYLENE GLYCOL, Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1
Authors:Baker, L.M, Dokurno, P, Robinson, D.A, Surgenor, A.E, Murray, J.B, Potter, A.J, Moore, J.D.
Deposit date:2009-10-19
Release date:2009-12-22
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Structure-guided design of alpha-amino acid-derived Pin1 inhibitors
Bioorg.Med.Chem.Lett., 20, 2010
3KAI
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BU of 3kai by Molmil
Structure-guided design of alpha-amino acid-derived Pin1 inhibitors
Descriptor: (2R)-2-[(2-methyl-5-phenyl-pyrazol-3-yl)carbonylamino]-3-naphthalen-2-yl-propanoic acid, DODECAETHYLENE GLYCOL, Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1
Authors:Baker, L.M, Dokurno, P, Robinson, D.A, Surgenor, A.E, Murray, J.B, Potter, A.J, Moore, J.D.
Deposit date:2009-10-19
Release date:2009-12-22
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Structure-guided design of alpha-amino acid-derived Pin1 inhibitors
Bioorg.Med.Chem.Lett., 20, 2010
3KAD
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BU of 3kad by Molmil
Structure-guided design of alpha-amino acid-derived Pin1 inhibitors
Descriptor: 3-(1H-benzimidazol-2-yl)-N-(3-phenylpropanoyl)-D-alanine, DODECAETHYLENE GLYCOL, Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1
Authors:Baker, L.M, Dokurno, P, Robinson, D.A, Surgenor, A.E, Murray, J.B, Potter, A.J, Moore, J.D.
Deposit date:2009-10-19
Release date:2009-12-22
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Structure-guided design of alpha-amino acid-derived Pin1 inhibitors
Bioorg.Med.Chem.Lett., 20, 2010
3KAB
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BU of 3kab by Molmil
Structure-guided design of alpha-amino acid-derived Pin1 inhibitors
Descriptor: 6-methyl-1H-indole-2-carboxylic acid, DODECAETHYLENE GLYCOL, Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1, ...
Authors:Baker, L.M, Dokurno, P, Robinson, D.A, Surgenor, A.E, Murray, J.B, Potter, A.J, Moore, J.D.
Deposit date:2009-10-19
Release date:2009-12-22
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (2.19 Å)
Cite:Structure-guided design of alpha-amino acid-derived Pin1 inhibitors
Bioorg.Med.Chem.Lett., 20, 2010
3KAC
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BU of 3kac by Molmil
Structure-guided design of alpha-amino acid-derived Pin1 inhibitors
Descriptor: 3-(1H-benzimidazol-2-yl)propanoic acid, Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1
Authors:Baker, L.M, Dokurno, P, Robinson, D.A, Surgenor, A.E, Murray, J.B, Potter, A.J, Moore, J.D.
Deposit date:2009-10-19
Release date:2009-12-22
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (2 Å)
Cite:Structure-guided design of alpha-amino acid-derived Pin1 inhibitors
Bioorg.Med.Chem.Lett., 20, 2010
3KAG
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BU of 3kag by Molmil
Structure-guided design of alpha-amino acid-derived Pin1 inhibitors
Descriptor: 3-(1H-benzimidazol-2-yl)-N-[(2-methylfuran-3-yl)carbonyl]-D-alanine, DODECAETHYLENE GLYCOL, Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1
Authors:Baker, L.M, Dokurno, P, Robinson, D.A, Surgenor, A.E, Murray, J.B, Potter, A.J, Moore, J.D.
Deposit date:2009-10-19
Release date:2009-12-22
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Structure-guided design of alpha-amino acid-derived Pin1 inhibitors
Bioorg.Med.Chem.Lett., 20, 2010
3KCE
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BU of 3kce by Molmil
Structure-guided design of alpha-amino acid-derived Pin1 inhibitors
Descriptor: 5-methyl-1H-indole-2-carboxylic acid, DODECAETHYLENE GLYCOL, Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1
Authors:Baker, L.M, Dokurno, P, Robinson, D.A, Surgenor, A.E, Murray, J.B, Potter, A.J, Moore, J.D.
Deposit date:2009-10-21
Release date:2009-12-22
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Structure-guided design of alpha-amino acid-derived Pin1 inhibitors
Bioorg.Med.Chem.Lett., 20, 2010
7CIB
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BU of 7cib by Molmil
Crystal structure of P.aeruginosa LpxC in complex with inhibitor
Descriptor: 2-oxidanyl-4-phenyl-benzoic acid, DIMETHYL SULFOXIDE, UDP-3-O-acyl-N-acetylglucosamine deacetylase, ...
Authors:Baker, L.M, Mima, M, Surgenor, A, Robertson, A.
Deposit date:2020-07-07
Release date:2020-12-02
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (1.61 Å)
Cite:Fragment-Based Discovery of Novel Non-Hydroxamate LpxC Inhibitors with Antibacterial Activity.
J.Med.Chem., 63, 2020
7CIE
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BU of 7cie by Molmil
Crystal structure of P.aeruginosa LpxC in complex with inhibitor
Descriptor: (2R)-2-azanyl-3-oxidanyl-N-[3-(trifluoromethyloxy)phenyl]propanamide, UDP-3-O-acyl-N-acetylglucosamine deacetylase, ZINC ION
Authors:Baker, L.M, Mima, M, Surgenor, A, Robertson, A.
Deposit date:2020-07-07
Release date:2020-12-02
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:Fragment-Based Discovery of Novel Non-Hydroxamate LpxC Inhibitors with Antibacterial Activity.
J.Med.Chem., 63, 2020
7CIA
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BU of 7cia by Molmil
Crystal structure of P.aeruginosa LpxC in complex with inhibitor
Descriptor: 4-HYDROXY-BENZOIC ACID METHYL ESTER, UDP-3-O-acyl-N-acetylglucosamine deacetylase, ZINC ION
Authors:Baker, L.M, Mima, M, Surgenor, A, Robertson, A.
Deposit date:2020-07-07
Release date:2020-12-02
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (1.92 Å)
Cite:Fragment-Based Discovery of Novel Non-Hydroxamate LpxC Inhibitors with Antibacterial Activity.
J.Med.Chem., 63, 2020
5M4N
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BU of 5m4n by Molmil
Application of Off-Rate Screening in the Identification of Novel Pan-Isoform Inhibitors of Pyruvate Dehydrogenase Kinase
Descriptor: CHLORIDE ION, N-(2-AMINOETHYL)-2-{3-CHLORO-4-[(4-ISOPROPYLBENZYL)OXY]PHENYL} ACETAMIDE, [2,4-bis(oxidanyl)phenyl]-[(2~{S})-2-methyl-6-(3-methylquinolin-2-yl)-3,4-dihydro-2~{H}-quinolin-1-yl]methanone, ...
Authors:Baker, L.M, Brough, P, Surgenor, A.
Deposit date:2016-10-18
Release date:2017-02-22
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Application of Off-Rate Screening in the Identification of Novel Pan-Isoform Inhibitors of Pyruvate Dehydrogenase Kinase.
J. Med. Chem., 60, 2017
5M4K
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BU of 5m4k by Molmil
Application of Off-Rate Screening in the Identification of Novel Pan-Isoform Inhibitors of Pyruvate Dehydrogenase Kinase
Descriptor: MAGNESIUM ION, N-(2-AMINOETHYL)-2-{3-CHLORO-4-[(4-ISOPROPYLBENZYL)OXY]PHENYL} ACETAMIDE, [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, ...
Authors:Baker, L.M, Brough, P, Surgenor, A.
Deposit date:2016-10-18
Release date:2017-02-22
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Application of Off-Rate Screening in the Identification of Novel Pan-Isoform Inhibitors of Pyruvate Dehydrogenase Kinase.
J. Med. Chem., 60, 2017

 

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