4Q02
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![BU of 4q02 by Molmil](/molmil-images/mine/4q02) | 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
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4Q03
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![BU of 4q03 by Molmil](/molmil-images/mine/4q03) | 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
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4PZY
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![BU of 4pzy by Molmil](/molmil-images/mine/4pzy) | 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
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4Q01
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![BU of 4q01 by Molmil](/molmil-images/mine/4q01) | 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
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4PZZ
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![BU of 4pzz by Molmil](/molmil-images/mine/4pzz) | 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
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4LUO
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![BU of 4luo by Molmil](/molmil-images/mine/4luo) | 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
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4LW1
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![BU of 4lw1 by Molmil](/molmil-images/mine/4lw1) | 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
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4LWC
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![BU of 4lwc by Molmil](/molmil-images/mine/4lwc) | 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
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4LUZ
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![BU of 4luz by Molmil](/molmil-images/mine/4luz) | 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
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4O0A
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![BU of 4o0a by Molmil](/molmil-images/mine/4o0a) | 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
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4LUV
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![BU of 4luv by Molmil](/molmil-images/mine/4luv) | 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
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5E7N
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![BU of 5e7n by Molmil](/molmil-images/mine/5e7n) | 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
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5IF4
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![BU of 5if4 by Molmil](/molmil-images/mine/5if4) | 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
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5IEZ
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![BU of 5iez by Molmil](/molmil-images/mine/5iez) | 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
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5FC4
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![BU of 5fc4 by Molmil](/molmil-images/mine/5fc4) | 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
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5FDR
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![BU of 5fdr by Molmil](/molmil-images/mine/5fdr) | 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
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5FDO
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![BU of 5fdo by Molmil](/molmil-images/mine/5fdo) | 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
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4ZBF
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![BU of 4zbf by Molmil](/molmil-images/mine/4zbf) | 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
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4ZBI
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![BU of 4zbi by Molmil](/molmil-images/mine/4zbi) | 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
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5WFR
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![BU of 5wfr by Molmil](/molmil-images/mine/5wfr) | 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
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5WFP
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![BU of 5wfp by Molmil](/molmil-images/mine/5wfp) | 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
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5WFO
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![BU of 5wfo by Molmil](/molmil-images/mine/5wfo) | 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
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5WFQ
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![BU of 5wfq by Molmil](/molmil-images/mine/5wfq) | 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
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5UJB
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![BU of 5ujb by Molmil](/molmil-images/mine/5ujb) | 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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6BW8
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![BU of 6bw8 by Molmil](/molmil-images/mine/6bw8) | 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
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