Author results

1TFQ
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NMR STRUCTURE OF AN ANTAGONISTS OF THE XIAP-CASPASE-9 INTERACTION COMPLEXED TO THE BIR3 DOMAIN OF XIAP
Descriptor:Baculoviral IAP repeat-containing protein 4, ZINC ION, N-METHYLALANYL-3-METHYLVALYL-N-(1,2,3,4-TETRAHYDRONAPHTHALEN-1-YL)PROLINAMIDE
Authors:Oost, T.K., Sun, C., Armstrong, R.C., Al-Assaad, A.S., Betz, S.F., Deckwerth, T.L., Elmore, S.W., Meadows, R.P., Olejniczak, E.T., Oleksijew, A., Oltersdorf, T., Rosenberg, S.H., Shoemaker, A.R., Zou, H., Fesik, S.W.
Deposit date:2004-05-27
Release date:2004-09-07
Last modified:2011-07-13
Method:SOLUTION NMR
Cite:Discovery of Potent Antagonists of the Antiapoptotic Protein XIAP for the Treatment of Cancer.
J.Med.Chem., 47, 2004
1TFT
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NMR STRUCTURE OF AN ANTAGONISTS OF THE XIAP-CASPASE-9 INTERACTION COMPLEXED TO THE BIR3 DOMAIN OF XIAP
Descriptor:Baculoviral IAP repeat-containing protein 4, ZINC ION, 1-[3,3-DIMETHYL-2-(2-METHYLAMINO-PROPIONYLAMINO)-BUTYRYL]-4-PHENOXY-PYRROLIDINE-2-CARBOXYLIC ACID(1,2,3,4-TETRAHYDRO-NAPHTHALEN-1-YL)-AMIDE
Authors:Oost, T.K., Sun, C., Armstrong, R.C., Al-Assaad, A.S., Betz, S.F., Deckwerth, T.L., Elmore, S.W., Meadows, R.P., Olejniczak, E.T., Oleksijew, A.K., Oltersdorf, T., Rosenberg, S.H., Shoemaker, A.R., Zou, H., Fesik, S.W.
Deposit date:2004-05-27
Release date:2005-05-03
Last modified:2011-07-13
Method:SOLUTION NMR
Cite:Discovery of potent antagonists of the antiapoptotic protein XIAP for the treatment of cancer.
J.Med.Chem., 47, 2004
1YSG
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SOLUTION STRUCTURE OF THE ANTI-APOPTOTIC PROTEIN BCL-XL IN COMPLEX WITH "SAR BY NMR" LIGANDS
Descriptor:Apoptosis regulator Bcl-X, 4'-FLUORO-1,1'-BIPHENYL-4-CARBOXYLIC ACID, 5,6,7,8-TETRAHYDRONAPHTHALEN-1-OL
Authors:Oltersdorf, T., Elmore, S.W., Shoemaker, A.R., Armstrong, R.C., Augeri, D.J., Belli, B.A., Bruncko, M., Deckwerth, T.L., Dinges, J., Hajduk, P.J., Joseph, M.K., Kitada, S., Korsmeyer, S.J., Kunzer, A.R., Letai, A., Li, C., Mitten, M.J., Nettesheim, D.G., Ng, S., Nimmer, P.M., O'Connor, J.M., Oleksijew, A., Petros, A.M., Reed, J.C., Shen, W., Tahir, S.K., Thompson, C.B., Tomaselli, K.J., Wang, B., Wendt, M.D., Zhang, H., Fesik, S.W., Rosenberg, S.H.
Deposit date:2005-02-08
Release date:2005-06-07
Last modified:2011-07-13
Method:SOLUTION NMR
Cite:An inhibitor of Bcl-2 family proteins induces regression of solid tumours
Nature, 435, 2005
1YSI
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SOLUTION STRUCTURE OF THE ANTI-APOPTOTIC PROTEIN BCL-XL IN COMPLEX WITH AN ACYL-SULFONAMIDE-BASED LIGAND
Descriptor:Apoptosis regulator Bcl-X, N-[(4'-FLUORO-1,1'-BIPHENYL-4-YL)CARBONYL]-3-NITRO-4-{[2-(PHENYLSULFANYL)ETHYL]AMINO}BENZENESULFONAMIDE
Authors:Oltersdorf, T., Elmore, S.W., Shoemaker, A.R., Armstrong, R.C., Augeri, D.J., Belli, B.A., Bruncko, M., Deckwerth, T.L., Dinges, J., Hajduk, P.J., Joseph, M.K., Kitada, S., Korsmeyer, S.J., Kunzer, A.R., Letai, A., Li, C., Mitten, M.J., Nettesheim, D.G., Ng, S., Nimmer, P.M., O'Connor, J.M., Oleksijew, A., Petros, A.M., Reed, J.C., Shen, W., Tahir, S.K., Thompson, C.B., Tomaselli, K.J., Wang, B., Wendt, M.D., Zhang, H., Fesik, S.W., Rosenberg, S.H.
Deposit date:2005-02-08
Release date:2005-06-07
Last modified:2011-07-13
Method:SOLUTION NMR
Cite:An inhibitor of Bcl-2 family proteins induces regression of solid tumours
Nature, 435, 2005
1YSN
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SOLUTION STRUCTURE OF THE ANTI-APOPTOTIC PROTEIN BCL-XL COMPLEXED WITH AN ACYL-SULFONAMIDE-BASED LIGAND
Descriptor:Apoptosis regulator Bcl-X, 3-NITRO-N-{4-[2-(2-PHENYLETHYL)-1,3-BENZOTHIAZOL-5-YL]BENZOYL}-4-{[2-(PHENYLSULFANYL)ETHYL]AMINO}BENZENESULFONAMIDE
Authors:Oltersdorf, T., Elmore, S.W., Shoemaker, A.R., Armstrong, R.C., Augeri, D.J., Belli, B.A., Bruncko, M., Deckwerth, T.L., Dinges, J., Hajduk, P.J., Joseph, M.K., Kitada, S., Korsmeyer, S.J., Kunzer, A.R., Letai, A., Li, C., Mitten, M.J., Nettesheim, D.G., Ng, S., Nimmer, P.M., O'Connor, J.M., Oleksijew, A., Petros, A.M., Reed, J.C., Shen, W., Tahir, S.K., Thompson, C.B., Tomaselli, K.J., Wang, B., Wendt, M.D., Zhang, H., Fesik, S.W., Rosenberg, S.H.
Deposit date:2005-02-08
Release date:2005-06-07
Last modified:2011-07-13
Method:SOLUTION NMR
Cite:An inhibitor of Bcl-2 family proteins induces regression of solid tumours
Nature, 435, 2005
1YSW
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SOLUTION STRUCTURE OF THE ANTI-APOPTOTIC PROTEIN BCL-2 COMPLEXED WITH AN ACYL-SULFONAMIDE-BASED LIGAND
Descriptor:Apoptosis regulator Bcl-2, 3-NITRO-N-{4-[2-(2-PHENYLETHYL)-1,3-BENZOTHIAZOL-5-YL]BENZOYL}-4-{[2-(PHENYLSULFANYL)ETHYL]AMINO}BENZENESULFONAMIDE
Authors:Oltersdorf, T., Elmore, S.W., Shoemaker, A.R., Armstrong, R.C., Augeri, D.J., Belli, B.A., Bruncko, M., Deckwerth, T.L., Dinges, J., Hajduk, P.J., Joseph, M.K., Kitada, S., Korsmeyer, S.J., Kunzer, A.R., Letai, A., Li, C., Mitten, M.J., Nettesheim, D.G., Ng, S., Nimmer, P.M., O'Connor, J.M., Oleksijew, A., Petros, A.M., Reed, J.C., Shen, W., Tahir, S.K., Thompson, C.B., Tomaselli, K.J., Wang, B., Wendt, M.D., Zhang, H., Fesik, S.W., Rosenberg, S.H.
Deposit date:2005-02-09
Release date:2005-06-07
Last modified:2011-07-13
Method:SOLUTION NMR
Cite:An inhibitor of Bcl-2 family proteins induces regression of solid tumours
Nature, 435, 2005
1YSX
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SOLUTION STRUCTURE OF DOMAIN 3 FROM HUMAN SERUM ALBUMIN COMPLEXED TO AN ANTI-APOPTOTIC LIGAND DIRECTED AGAINST BCL-XL AND BCL-2
Descriptor:Serum albumin, 4-({2-[(2,4-DIMETHYLPHENYL)SULFANYL]ETHYL}AMINO)-N-[(4'-FLUORO-1,1'-BIPHENYL-4-YL)CARBONYL]-3-NITROBENZENESULFONAMIDE
Authors:Oltersdorf, T., Elmore, S.W., Shoemaker, A.R., Armstrong, R.C., Augeri, D.J., Belli, B.A., Bruncko, M., Deckwerth, T.L., Dinges, J., Hajduk, P.J., Joseph, M.K., Kitada, S., Korsmeyer, S.J., Kunzer, A.R., Letai, A., Li, C., Mitten, M.J., Nettesheim, D.G., Ng, S., Nimmer, P.M., O'Connor, J.M., Oleksijew, A., Petros, A.M., Reed, J.C., Shen, W., Tahir, S.K., Thompson, C.B., Tomaselli, K.J., Wang, B., Wendt, M.D., Zhang, H., Fesik, S.W., Rosenberg, S.H.
Deposit date:2005-02-09
Release date:2005-06-07
Last modified:2011-07-13
Method:SOLUTION NMR
Cite:An inhibitor of Bcl-2 family proteins induces regression of solid tumours
Nature, 435, 2005
2O1Y
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SOLUTION STRUCTURE OF THE ANTI-APOPTOTIC PROTEIN BCL-XL IN COMPLEX WITH AN ACYL-SULFONAMIDE-BASED LIGAND
Descriptor:Apoptosis regulator Bcl-X, 3-NITRO-N-{4-[2-(2-PHENYLETHYL)-1,3-BENZOTHIAZOL-5-YL]BENZOYL}-4-{[2-(PHENYLSULFANYL)ETHYL]AMINO}BENZENESULFONAMIDE
Authors:Bruncko, M., Oost, T.K., Belli, B.A., Ding, H., Joseph, M.K., Kunzer, A., Martineau, D., McClellan, W.J., Mitten, M., Ng, S.C., Nimmer, P.M., Oltersdorf, T., Park, C.M., Petros, A.M., Shoemaker, A.R., Song, X., Wang, X., Wendt, M.D., Zhang, H., Fesik, S.W., Rosenberg, S.H., Elmore, S.W.
Deposit date:2006-11-29
Release date:2007-02-27
Last modified:2011-07-13
Method:SOLUTION NMR
Cite:Studies Leading to Potent, Dual Inhibitors of Bcl-2 and Bcl-xL.
J.Med.Chem., 50, 2007
2O21
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SOLUTION STRUCTURE OF THE ANTI-APOPTOTIC PROTEIN BCL-2 IN COMPLEX WITH AN ACYL-SULFONAMIDE-BASED LIGAND
Descriptor:Apoptosis regulator Bcl-2, 3-NITRO-N-{4-[2-(2-PHENYLETHYL)-1,3-BENZOTHIAZOL-5-YL]BENZOYL}-4-{[2-(PHENYLSULFANYL)ETHYL]AMINO}BENZENESULFONAMIDE
Authors:Bruncko, M., Oost, T.K., Belli, B.A., Ding, H., Joseph, M.K., Kunzer, A., Martineau, D., McClellan, W.J., Mitten, M., Ng, S.C., Nimmer, P.M., Oltersdorf, T., Park, C.M., Petros, A.M., Shoemaker, A.R., Song, X., Wang, X., Wendt, M.D., Zhang, H., Fesik, S.W., Rosenberg, S.H., Elmore, S.W.
Deposit date:2006-11-29
Release date:2007-02-27
Last modified:2011-07-13
Method:SOLUTION NMR
Cite:Studies Leading to Potent, Dual Inhibitors of Bcl-2 and Bcl-xL.
J.Med.Chem., 50, 2007
2O22
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SOLUTION STRUCTURE OF THE ANTI-APOPTOTIC PROTEIN BCL-2 IN COMPLEX WITH AN ACYL-SULFONAMIDE-BASED LIGAND
Descriptor:Apoptosis regulator Bcl-2, N-[(4-{[1,1-dimethyl-2-(phenylthio)ethyl]amino}-3-nitrophenyl)sulfonyl]-4-(4,4-dimethylpiperidin-1-yl)benzamide
Authors:Bruncko, M., Oost, T.K., Belli, B.A., Ding, H., Joseph, M.K., Kunzer, A., Martineau, D., McClellan, W.J., Mitten, M., Ng, S.C., Nimmer, P.M., Oltersdorf, T., Park, C.M., Petros, A.M., Shoemaker, A.R., Song, X., Wang, X., Wendt, M.D., Zhang, H., Fesik, S.W., Rosenberg, S.H., Elmore, S.W.
Deposit date:2006-11-29
Release date:2007-02-27
Last modified:2011-07-13
Method:SOLUTION NMR
Cite:Studies Leading to Potent, Dual Inhibitors of Bcl-2 and Bcl-xL.
J.Med.Chem., 50, 2007
2O2F
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SOLUTION STRUCTURE OF THE ANTI-APOPTOTIC PROTEIN BCL-2 IN COMPLEX WITH AN ACYL-SULFONAMIDE-BASED LIGAND
Descriptor:Apoptosis regulator Bcl-2, 4-(4-BENZYL-4-METHOXYPIPERIDIN-1-YL)-N-[(4-{[1,1-DIMETHYL-2-(PHENYLTHIO)ETHYL]AMINO}-3-NITROPHENYL)SULFONYL]BENZAMIDE
Authors:Bruncko, M., Oost, T.K., Belli, B.A., Ding, H., Joseph, M.K., Kunzer, A., Martineau, D., McClellan, W.J., Mitten, M., Ng, S.C., Nimmer, P.M., Oltersdorf, T., Park, C.M., Petros, A.M., Shoemaker, A.R., Song, X., Wang, X., Wendt, M.D., Zhang, H., Fesik, S.W., Rosenberg, S.H., Elmore, S.W.
Deposit date:2006-11-29
Release date:2007-02-27
Last modified:2011-07-13
Method:SOLUTION NMR
Cite:Studies Leading to Potent, Dual Inhibitors of Bcl-2 and Bcl-xL.
J.Med.Chem., 50, 2007
2O2M
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SOLUTION STRUCTURE OF THE ANTI-APOPTOTIC PROTEIN BCL-XL IN COMPLEX WITH AN ACYL-SULFONAMIDE-BASED LIGAND
Descriptor:Apoptosis regulator Bcl-X, 4-(4-BENZYL-4-METHOXYPIPERIDIN-1-YL)-N-[(4-{[1,1-DIMETHYL-2-(PHENYLTHIO)ETHYL]AMINO}-3-NITROPHENYL)SULFONYL]BENZAMIDE
Authors:Bruncko, M., Oost, T.K., Belli, B.A., Ding, H., Joseph, M.K., Kunzer, A., Martineau, D., McClellan, W.J., Mitten, M., Ng, S.C., Nimmer, P.M., Oltersdorf, T., Park, C.M., Petros, A.M., Shoemaker, A.R., Song, X., Wang, X., Wendt, M.D., Zhang, H., Fesik, S.W., Rosenberg, S.H., Elmore, S.W.
Deposit date:2006-11-30
Release date:2007-02-27
Last modified:2011-07-13
Method:SOLUTION NMR
Cite:Studies Leading to Potent, Dual Inhibitors of Bcl-2 and Bcl-xL.
J.Med.Chem., 50, 2007
2O2N
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SOLUTION STRUCTURE OF THE ANTI-APOPTOTIC PROTEIN BCL-XL IN COMPLEX WITH AN ACYL-SULFONAMIDE-BASED LIGAND
Descriptor:Apoptosis regulator Bcl-X, 4-[4-(BIPHENYL-2-YLMETHYL)PIPERAZIN-1-YL]-N-[(4-{[1,1-DIMETHYL-2-(PHENYLTHIO)ETHYL]AMINO}-3-NITROPHENYL)SULFONYL]BENZAMIDE
Authors:Bruncko, M., Oost, T.K., Belli, B.A., Ding, H., Joseph, M.K., Kunzer, A., Martineau, D., McClellan, W.J., Mitten, M., Ng, S.C., Nimmer, P.M., Oltersdorf, T., Park, C.M., Petros, A.M., Shoemaker, A.R., Song, X., Wang, X., Wendt, M.D., Zhang, H., Fesik, S.W., Rosenberg, S.H., Elmore, S.W.
Deposit date:2006-11-30
Release date:2007-02-27
Last modified:2011-07-13
Method:SOLUTION NMR
Cite:Studies Leading to Potent, Dual Inhibitors of Bcl-2 and Bcl-xL.
J.Med.Chem., 50, 2007
4IQ6
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GSK-3BETA WITH INHIBITOR 6-CHLORO-N-CYCLOHEXYL-4-(1H-PYRROLO[2,3-B]PYRIDIN-3-YL)PYRIDIN-2-AMINE
Descriptor:Glycogen synthase kinase-3 beta, 6-chloro-N-cyclohexyl-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine
Authors:Tong, Y., Stewart, K.D., Florjancic, A.S., Harlan, J.E., Merta, P.J., Przytulinska, M., Soni, N., Swinger, K.S., Zhu, H., Johnson, E.F., Shoemaker, A.R., Penning, T.D.
Deposit date:2013-01-10
Release date:2013-04-24
Last modified:2017-11-15
Method:X-RAY DIFFRACTION (3.12 Å)
Cite:Azaindole-Based Inhibitors of Cdc7 Kinase: Impact of the Pre-DFG Residue, Val 195.
ACS Med Chem Lett, 4, 2013
5CPR
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THE NOVEL SUV4-20 INHIBITOR A-196 VERIFIES A ROLE FOR EPIGENETICS IN GENOMIC INTEGRITY
Descriptor:Histone-lysine N-methyltransferase SUV420H1, ZINC ION, S-ADENOSYLMETHIONINE, ...
Authors:Jakob, C.G., Upadhyay, A.K., Sun, C.
Deposit date:2015-07-21
Release date:2017-01-25
Last modified:2017-02-22
Method:X-RAY DIFFRACTION (2.22 Å)
Cite:The SUV4-20 inhibitor A-196 verifies a role for epigenetics in genomic integrity.
Nat. Chem. Biol., 13, 2017
6BKX
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NOVEL MODES OF INHIBITION OF WILD-TYPE IDH1: DIRECT COVALENT MODIFICATION OF HIS315 WITH CMPD1
Descriptor:Isocitrate dehydrogenase [NADP] cytoplasmic, CALCIUM ION, ISOCITRIC ACID, ...
Authors:Jakob, C.G., Qiu, W.
Deposit date:2017-11-09
Release date:2018-07-25
Last modified:2018-08-22
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Novel Modes of Inhibition of Wild-Type Isocitrate Dehydrogenase 1 (IDH1): Direct Covalent Modification of His315.
J. Med. Chem., 61, 2018
6BKY
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NOVEL BINDING MODES OF INHIBITION OF WILD-TYPE IDH1: ALLOSTERIC INHIBITION WITH CMPD2
Descriptor:Isocitrate dehydrogenase [NADP] cytoplasmic, (2S)-2-hydroxybutanedioic acid, MAGNESIUM ION, ...
Authors:Jakob, C.G., Qiu, W.
Deposit date:2017-11-09
Release date:2018-07-25
Last modified:2018-08-22
Method:X-RAY DIFFRACTION (2.17 Å)
Cite:Novel Modes of Inhibition of Wild-Type Isocitrate Dehydrogenase 1 (IDH1): Direct Covalent Modification of His315.
J. Med. Chem., 61, 2018
6BKZ
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NOVEL MODES OF INHIBITION OF WILD-TYPE IDH1: NON-EQUIVALENT ALLOSTERIC INHIBITION WITH CMPD3
Descriptor:Isocitrate dehydrogenase [NADP] cytoplasmic, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, (7R)-1-[(4-fluorophenyl)methyl]-N-{3-[(1R)-1-hydroxyethyl]phenyl}-7-methyl-5-(1H-pyrrole-2-carbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide
Authors:Jakob, C.G., Qiu, W.
Deposit date:2017-11-09
Release date:2018-07-25
Last modified:2018-08-22
Method:X-RAY DIFFRACTION (2.01 Å)
Cite:Novel Modes of Inhibition of Wild-Type Isocitrate Dehydrogenase 1 (IDH1): Direct Covalent Modification of His315.
J. Med. Chem., 61, 2018
6BL0
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NOVEL MODES OF INHIBITION OF WILD-TYPE IDH1:DIRECT COVALENT MODIFICATION OF HIS315 WITH CMPD11
Descriptor:Isocitrate dehydrogenase [NADP] cytoplasmic, MAGNESIUM ION, ISOCITRIC ACID, ...
Authors:Jakob, C.G., Qiu, W.
Deposit date:2017-11-09
Release date:2018-07-25
Last modified:2018-08-22
Method:X-RAY DIFFRACTION (2.17 Å)
Cite:Novel Modes of Inhibition of Wild-Type Isocitrate Dehydrogenase 1 (IDH1): Direct Covalent Modification of His315.
J. Med. Chem., 61, 2018
6BL1
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NOVEL MODES OF INHIBITION OF WILD-TYPE IDH1: DIRECT COVALENT MODIFICATION OF HIS315 WITH CMPD13
Descriptor:Isocitrate dehydrogenase [NADP] cytoplasmic, ISOCITRIC ACID, (6aS,7S,9S,10aS)-7-methyl-8-oxo-10a-phenyl-2-(phenylamino)-5,6,6a,7,8,9,10,10a-octahydrobenzo[h]quinazoline-9-carbonitrile, ...
Authors:Jakob, C.G., Qiu, W.
Deposit date:2017-11-09
Release date:2018-07-25
Last modified:2018-08-22
Method:X-RAY DIFFRACTION (2.02 Å)
Cite:Novel Modes of Inhibition of Wild-Type Isocitrate Dehydrogenase 1 (IDH1): Direct Covalent Modification of His315.
J. Med. Chem., 61, 2018
6BL2
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NOVEL MODES OF INHIBITION OF WILD-TYPE IDH1: DIRECT COVALENT MODIFICATION OF HIS315 WITH CMPD15
Descriptor:Isocitrate dehydrogenase [NADP] cytoplasmic, CALCIUM ION, ISOCITRIC ACID, ...
Authors:Jakob, C.G., Qiu, W.
Deposit date:2017-11-09
Release date:2018-07-25
Last modified:2018-08-22
Method:X-RAY DIFFRACTION (1.92 Å)
Cite:Novel Modes of Inhibition of Wild-Type Isocitrate Dehydrogenase 1 (IDH1): Direct Covalent Modification of His315.
J. Med. Chem., 61, 2018