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4PZY
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BU of 4pzy by Molmil
Second-site screening of K-Ras in the presence of covalently attached first-site ligands
Descriptor: 2-chloro-1-(1H-indol-3-yl)ethanone, GUANOSINE-5'-DIPHOSPHATE, K-Ras, ...
Authors:Sun, Q, Phan, J, Friberg, A, Camper, D.V, Olejniczak, E.T, Fesik, S.W.
Deposit date:2014-03-31
Release date:2014-09-10
Method:X-RAY DIFFRACTION (1.88 Å)
Cite:A method for the second-site screening of K-Ras in the presence of a covalently attached first-site ligand.
J.Biomol.Nmr, 60, 2014
4Q01
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BU of 4q01 by Molmil
Second-site screening of K-Ras in the presence of covalently attached first-site ligands
Descriptor: GUANOSINE-5'-DIPHOSPHATE, K-Ras, MAGNESIUM ION, ...
Authors:Sun, Q, Phan, J, Friberg, A, Camper, D.V, Olejniczak, E.T, Fesik, S.W.
Deposit date:2014-03-31
Release date:2014-09-10
Method:X-RAY DIFFRACTION (1.291 Å)
Cite:A method for the second-site screening of K-Ras in the presence of a covalently attached first-site ligand.
J.Biomol.Nmr, 60, 2014
4PZZ
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BU of 4pzz by Molmil
Second-site screening of K-Ras in the presence of covalently attached first-site ligands
Descriptor: 1H-benzimidazol-2-ylmethanethiol, GUANOSINE-5'-DIPHOSPHATE, K-Ras, ...
Authors:Sun, Q, Phan, J, Friberg, A, Camper, D.V, Olejniczak, E.T, Fesik, S.W.
Deposit date:2014-03-31
Release date:2014-09-10
Method:X-RAY DIFFRACTION (1.403 Å)
Cite:A method for the second-site screening of K-Ras in the presence of a covalently attached first-site ligand.
J.Biomol.Nmr, 60, 2014
4LUV
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BU of 4luv by Molmil
Fragment-Based Discovery of a Potent Inhibitor of Replication Protein A Protein-Protein Interactions
Descriptor: 1-(3-methylphenyl)-5-phenyl-1H-pyrazole-3-carboxylic acid, 5-(3-chloro-4-fluorophenyl)furan-2-carboxylic acid, Replication protein A 70 kDa DNA-binding subunit
Authors:Feldkamp, M.D, Frank, A.O, Kennedy, J.P, Waterson, A.G, Olejnczak, E.O, Pelz, N.F, Patrone, J.D, Vangamudi, B, Camper, D.V, Rossanese, O.W, Fesik, S.W, Chazin, W.J.
Deposit date:2013-07-25
Release date:2013-12-11
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.4 Å)
Cite:Discovery of a potent inhibitor of replication protein a protein-protein interactions using a fragment-linking approach.
J.Med.Chem., 56, 2013
4LUO
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BU of 4luo by Molmil
Fragment-Based Discovery of a Potent Inhibitor of Replication Protein A Protein-Protein Interactions
Descriptor: 1-(3-methylphenyl)-5-phenyl-1H-pyrazole-3-carboxylic acid, Replication protein A 70 kDa DNA-binding subunit
Authors:Feldkamp, M.D, Frank, A.O, Kennedy, J.P, Waterson, A.G, Olejniczak, E.T, Pelz, N.F, Patrone, J.D, Vangamudi, B, Camper, D.V, Rossanese, O.W, Fesik, S.W, Chazin, W.J.
Deposit date:2013-07-25
Release date:2013-12-11
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.54 Å)
Cite:Discovery of a potent inhibitor of replication protein a protein-protein interactions using a fragment-linking approach.
J.Med.Chem., 56, 2013
4LW1
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BU of 4lw1 by Molmil
Fragment-Based Discovery of a Potent Inhibitor of Replication Protein A Protein-Protein Interactions
Descriptor: 5-(3-chloro-4-fluorophenyl)furan-2-carboxylic acid, Replication protein A 70 kDa DNA-binding subunit
Authors:Feldkamp, M.D, Frank, A.O, Kennedy, J.P, Waterson, A.G, Olejnczak, E.O, Pelz, N.F, Patrone, J.D, Vangamudi, B, Camper, D.V, Rossanese, O.W, Fesik, S.W, Chazin, W.J.
Deposit date:2013-07-26
Release date:2013-12-11
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.631 Å)
Cite:Discovery of a potent inhibitor of replication protein a protein-protein interactions using a fragment-linking approach.
J.Med.Chem., 56, 2013
4LWC
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BU of 4lwc by Molmil
Fragment-Based Discovery of a Potent Inhibitor of Replication Protein A Protein-Protein Interactions
Descriptor: 5-[3-chloro-4-({4-[1-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]benzyl}carbamothioyl)phenyl]furan-2-carboxylic acid, Replication protein A 70 kDa DNA-binding subunit
Authors:Feldkamp, M.D, Frank, A.O, Kennedy, J.P, Waterson, A.G, Olejnczak, E.O, Pelz, N.F, Patrone, J.D, Vangamudi, B, Camper, D.V, Rossanese, O.W, Fesik, S.W, Chazin, W.J.
Deposit date:2013-07-26
Release date:2013-12-11
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.61 Å)
Cite:Discovery of a potent inhibitor of replication protein a protein-protein interactions using a fragment-linking approach.
J.Med.Chem., 56, 2013
4LUZ
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BU of 4luz by Molmil
Fragment-Based Discovery of a Potent Inhibitor of Replication Protein A Protein-Protein Interactions
Descriptor: 5-(4-{[4-(5-carboxyfuran-2-yl)benzyl]oxy}phenyl)-1-(3-methylphenyl)-1H-pyrazole-3-carboxylic acid, Replication protein A 70 kDa DNA-binding subunit
Authors:Feldkamp, M.D, Frank, A.O, Kennedy, J.P, Waterson, A.G, Olejnczak, E.O, Pelz, N.F, Patrone, J.D, Vangamudi, B, Camper, D.V, Rossanese, O.W, Fesik, S.W, Chazin, W.J.
Deposit date:2013-07-25
Release date:2013-12-11
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Discovery of a potent inhibitor of replication protein a protein-protein interactions using a fragment-linking approach.
J.Med.Chem., 56, 2013
4O0A
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BU of 4o0a by Molmil
Fragment-Based Discovery of a Potent Inhibitor of Replication Protein A Protein-Protein Interactions
Descriptor: 5-{4-[({[4-(5-carboxyfuran-2-yl)-2-chlorophenyl]carbonothioyl}amino)methyl]phenyl}-1-(3,4-dichlorophenyl)-1H-pyrazole-3-carboxylic acid, Replication protein A 70 kDa DNA-binding subunit
Authors:Feldkamp, M.D, Frank, A.O, Kennedy, J.P, Waterson, A.G, Olejniczak, E.T, Pelz, N.F, Patrone, J.D, Vangamudi, B, Camper, D.V, Rossanese, O.W, Fesik, S.W, Chazin, W.J.
Deposit date:2013-12-13
Release date:2014-01-08
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.2 Å)
Cite:Discovery of a potent inhibitor of replication protein a protein-protein interactions using a fragment-linking approach.
J. Med. Chem., 56, 2013
4Q02
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BU of 4q02 by Molmil
Second-site screening of K-Ras in the presence of covalently attached first-site ligands
Descriptor: 3,4-difluorobenzenethiol, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ...
Authors:Sun, Q, Phan, J, Friberg, A, Camper, D.V, Olejniczak, E.T, Fesik, S.W.
Deposit date:2014-03-31
Release date:2014-09-10
Method:X-RAY DIFFRACTION (1.702 Å)
Cite:A method for the second-site screening of K-Ras in the presence of a covalently attached first-site ligand.
J.Biomol.Nmr, 60, 2014
4Q03
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BU of 4q03 by Molmil
Second-site screening of K-Ras in the presence of covalently attached first-site ligands
Descriptor: 4-bromobenzenethiol, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ...
Authors:Sun, Q, Phan, J, Friberg, A, Camper, D.V, Olejniczak, E.T, Fesik, S.W.
Deposit date:2014-03-31
Release date:2014-09-10
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.201 Å)
Cite:A method for the second-site screening of K-Ras in the presence of a covalently attached first-site ligand.
J.Biomol.Nmr, 60, 2014
5E7N
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BU of 5e7n by Molmil
Crystal Structure of RPA70N in complex with VU0085636
Descriptor: 2-({3-[(4-bromophenyl)sulfamoyl]-4-methylbenzoyl}amino)benzoic acid, Replication protein A 70 kDa DNA-binding subunit
Authors:Gilston, B.A, Patrone, J.D, Pelz, N.F, Bates, B.S, Souza-Fagundes, E.M, Vangamudi, B, Camper, D, Kuznetsov, A, Browning, C.F, Feldkamp, M.D, Olejniczak, E.T, Rossanese, O.W, Waterson, A.G, Fesik, S.W, Chazin, W.J.
Deposit date:2015-10-12
Release date:2016-01-27
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.21 Å)
Cite:Identification and Optimization of Anthranilic Acid Based Inhibitors of Replication Protein A.
Chemmedchem, 11, 2016
5IF4
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BU of 5if4 by Molmil
Discovery of Potent Myeloid Cell Leukemia-1 (Mcl-1) inhibitors using Structure-Based Design
Descriptor: 4-{8-chloro-11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-7-(1,3,5-trimethyl-1H-pyrazol-4-yl)-4,5-dihydro-1H-[1,4]diazepino[1,2-a]indol-2(3H)-yl}-1-methyl-1H-indole-6-carboxylic acid, Induced myeloid leukemia cell differentiation protein Mcl-1
Authors:Zhao, B.
Deposit date:2016-02-25
Release date:2017-01-18
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2.392 Å)
Cite:Discovery and biological characterization of potent myeloid cell leukemia-1 inhibitors.
FEBS Lett., 591, 2017
5IEZ
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BU of 5iez by Molmil
Discovery of Potent Myeloid Cell Leukemia-1 (Mcl-1) inhibitors using Structure-Based Design
Descriptor: 3-({6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethyl-1H-pyrazol-4-yl)-1H-indole-2-carbonyl}amino)benzoic acid, Induced myeloid leukemia cell differentiation protein Mcl-1
Authors:Zhao, B.
Deposit date:2016-02-25
Release date:2017-01-18
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Discovery and biological characterization of potent myeloid cell leukemia-1 inhibitors.
FEBS Lett., 591, 2017
4ZBF
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BU of 4zbf by Molmil
Mcl-1 complexed with small molecules
Descriptor: (1R)-7-[3-(naphthalen-1-yloxy)propyl]-3,4-dihydro-2H-[1,4]thiazepino[2,3,4-hi]indole-6-carboxylic acid 1-oxide, Induced myeloid leukemia cell differentiation protein Mcl-1
Authors:Zhao, B.
Deposit date:2015-04-14
Release date:2015-04-29
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Discovery of tricyclic indoles that potently inhibit mcl-1 using fragment-based methods and structure-based design.
J.Med.Chem., 58, 2015
4ZBI
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BU of 4zbi by Molmil
Mcl-1 complexed with small molecules
Descriptor: 1-[3-(naphthalen-1-yloxy)propyl]-5,6-dihydro-4H-pyrrolo[3,2,1-ij]quinoline-2-carboxylic acid, Induced myeloid leukemia cell differentiation protein Mcl-1
Authors:Zhao, B.
Deposit date:2015-04-14
Release date:2015-04-29
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Discovery of tricyclic indoles that potently inhibit mcl-1 using fragment-based methods and structure-based design.
J.Med.Chem., 58, 2015
5FDO
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BU of 5fdo by Molmil
Mcl-1 complexed with small molecule inhibitor
Descriptor: 3-[3-(4-chloranyl-3,5-dimethyl-phenoxy)propyl]-~{N}-(phenylsulfonyl)-1~{H}-indole-2-carboxamide, Induced myeloid leukemia cell differentiation protein Mcl-1
Authors:Zhao, B.
Deposit date:2015-12-16
Release date:2016-03-02
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Discovery of 2-Indole-acylsulfonamide Myeloid Cell Leukemia 1 (Mcl-1) Inhibitors Using Fragment-Based Methods.
J.Med.Chem., 59, 2016
5FC4
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BU of 5fc4 by Molmil
Mcl-1 complexed with small molecule inhibitor
Descriptor: 2-[5-[1,1,2,2-tetrakis(fluoranyl)ethyl]-1~{H}-pyrazol-3-yl]phenol, 6-chloranyl-~{N}-methylsulfonyl-3-(3-naphthalen-1-yloxypropyl)-1~{H}-indole-2-carboxamide, Induced myeloid leukemia cell differentiation protein Mcl-1
Authors:Zhao, B.
Deposit date:2015-12-14
Release date:2016-03-02
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Discovery of 2-Indole-acylsulfonamide Myeloid Cell Leukemia 1 (Mcl-1) Inhibitors Using Fragment-Based Methods.
J.Med.Chem., 59, 2016
5FDR
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BU of 5fdr by Molmil
Mcl-1 complexed with small molecule inhibitor
Descriptor: 5-[[6-chloranyl-3-[3-(4-chloranyl-3,5-dimethyl-phenoxy)propyl]-7-(3,5-dimethyl-1~{H}-pyrazol-4-yl)-1~{H}-indol-2-yl]carbonylsulfamoyl]furan-2-carboxylic acid, Induced myeloid leukemia cell differentiation protein Mcl-1
Authors:Zhao, B.
Deposit date:2015-12-16
Release date:2016-03-02
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Discovery of 2-Indole-acylsulfonamide Myeloid Cell Leukemia 1 (Mcl-1) Inhibitors Using Fragment-Based Methods.
J.Med.Chem., 59, 2016
5WFO
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BU of 5wfo by Molmil
Ligand-bound Ras:SOS:Ras complex
Descriptor: 6-chloranyl-~{N}-(4-fluorophenyl)-1,2,3,4-tetrahydroacridin-9-amine, GTPase HRas, MAGNESIUM ION, ...
Authors:Sun, Q, Phan, J, Burns, M.C, Fesik, S.W.
Deposit date:2017-07-12
Release date:2018-05-23
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.99 Å)
Cite:High-throughput screening identifies small molecules that bind to the RAS:SOS:RAS complex and perturb RAS signaling.
Anal. Biochem., 548, 2018
5WFP
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BU of 5wfp by Molmil
Ligand-bound Ras:SOS:Ras complex
Descriptor: 6-chloranyl-~{N}-(3-chloranyl-4-fluoranyl-phenyl)-1,2,3,4-tetrahydroacridin-9-amine, GTPase HRas, MAGNESIUM ION, ...
Authors:Sun, Q, Phan, J, Burns, M.C, Fesik, S.W.
Deposit date:2017-07-12
Release date:2018-05-23
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.08 Å)
Cite:High-throughput screening identifies small molecules that bind to the RAS:SOS:RAS complex and perturb RAS signaling.
Anal. Biochem., 548, 2018
5WFQ
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BU of 5wfq by Molmil
Ligand-bound Ras:SOS:Ras complex
Descriptor: 7-chloranyl-~{N}-(3-chloranyl-4-fluoranyl-phenyl)-1,2,3,4-tetrahydroacridin-9-amine, GTPase HRas, MAGNESIUM ION, ...
Authors:Sun, Q, Phan, J, Burns, M.C, Fesik, S.W.
Deposit date:2017-07-12
Release date:2018-05-23
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.26 Å)
Cite:High-throughput screening identifies small molecules that bind to the RAS:SOS:RAS complex and perturb RAS signaling.
Anal. Biochem., 548, 2018
5WFR
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BU of 5wfr by Molmil
Ligand-bound Ras:SOS:Ras complex
Descriptor: GTPase HRas, MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER, ...
Authors:Sun, Q, Phan, J, Burns, M.C, Fesik, S.W.
Deposit date:2017-07-12
Release date:2018-05-23
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.46 Å)
Cite:High-throughput screening identifies small molecules that bind to the RAS:SOS:RAS complex and perturb RAS signaling.
Anal. Biochem., 548, 2018
6BW8
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BU of 6bw8 by Molmil
Mcl-1 complexed with small molecules
Descriptor: 7-{8-chloro-11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-7-(1,3,5-trimethyl-1H-pyrazol-4-yl)-4,5-dihydro-1H-[1,4]diazepino[1,2-a]indol-2(3H)-yl}-1-methyl-1H-indole-3-carboxylic acid, Induced myeloid leukemia cell differentiation protein Mcl-1
Authors:Zhao, B.
Deposit date:2017-12-14
Release date:2018-01-31
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Optimization of Potent and Selective Tricyclic Indole Diazepinone Myeloid Cell Leukemia-1 Inhibitors Using Structure-Based Design.
J. Med. Chem., 61, 2018
5UJB
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BU of 5ujb by Molmil
Structure of a Mcl-1 Inhibitor Binding to Site 3 of Human Serum Albumin
Descriptor: 4-{8-chloro-11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-7-(1,3,5-trimethyl-1H-pyrazol-4-yl)-4,5-dihydro-1H-[1,4]diazepino[1,2-a]indol-2(3H)-yl}-1-methyl-1H-indole-6-carboxylic acid, PHOSPHATE ION, Serum albumin
Authors:Zhao, B.
Deposit date:2017-01-17
Release date:2017-05-03
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Structure of a Myeloid cell leukemia-1 (Mcl-1) inhibitor bound to drug site 3 of Human Serum Albumin.
Bioorg. Med. Chem., 25, 2017

 

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