Author results

5KZ8
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MARK2 COMPLEX WITH 7-[(1S)-1-(4-FLUOROPHENYL)ETHYL]-5,5-DIMETHYL-2-(3-PYRIDYLAMINO)PYRROLO[2,3-D]PYRIMIDIN-6-ONE
Descriptor:Serine/threonine-protein kinase MARK2, 5,5-dimethyl-7-[(1~{S})-4-oxidanyl-1~{H}-inden-1-yl]-2-phenylazanyl-pyrrolo[2,3-d]pyrimidin-6-one
Authors:Su, H.P., Munshi, S.K.
Deposit date:2016-07-23
Release date:2017-05-31
Method:X-RAY DIFFRACTION (3.21 Å)
Cite:Structure guided design of a series of selective pyrrolopyrimidinone MARK inhibitors.
Bioorg. Med. Chem. Lett., 27, 2017
5KZ7
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MARK2 COMPLEX WITH 7-[(1S)-1-(4-FLUOROPHENYL)ETHYL]-5,5-DIMETHYL-2-(3-PYRIDYLAMINO)PYRROLO[2,3-D]PYRIMIDIN-6-ONE
Descriptor:Serine/threonine-protein kinase MARK2, 7-[(1~{S})-1-(4-fluorophenyl)ethyl]-5,5-dimethyl-2-(pyridin-3-ylamino)pyrrolo[2,3-d]pyrimidin-6-one
Authors:Su, H.P., Munshi, S.K.
Deposit date:2016-07-23
Release date:2017-05-31
Method:X-RAY DIFFRACTION (3.2 Å)
Cite:Structure guided design of a series of selective pyrrolopyrimidinone MARK inhibitors.
Bioorg. Med. Chem. Lett., 27, 2017
5EAK
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OPTIMIZATION OF MICROTUBULE AFFINITY REGULATING KINASE (MARK) INHIBITORS WITH IMPROVED PHYSICAL PROPERTIES
Descriptor:Serine/threonine-protein kinase MARK2, N-[(1S,2R)-2-aminocyclohexyl]-4-[6-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]thiophene-2-carboxamide
Authors:Su, H.P.
Deposit date:2015-10-16
Release date:2016-02-17
Last modified:2017-11-22
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Optimization of microtubule affinity regulating kinase (MARK) inhibitors with improved physical properties.
Bioorg.Med.Chem.Lett., 26, 2016
4ZPG
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BACE1 IN COMPLEX WITH 8-BENZYL-4-(CYCLOHEXYLAMINO)-1-(3-FLUOROPHENYL)-7-METHYL-1,3,8-TRIAZASPIRO[4.5]DEC-3-EN-2-ONE
Descriptor:Beta-secretase 1, (5R,7S)-8-benzyl-4-(cyclohexylamino)-1-(3-fluorophenyl)-7-methyl-1,3,8-triazaspiro[4.5]dec-3-en-2-one
Authors:Orth, P.
Deposit date:2015-05-07
Release date:2015-08-05
Last modified:2015-10-28
Method:X-RAY DIFFRACTION (2 Å)
Cite:Methyl-substitution of an iminohydantoin spiropiperidine beta-secretase (BACE-1) inhibitor has a profound effect on its potency.
Bioorg.Med.Chem.Lett., 25, 2015
4ZPF
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BACE1 IN COMPLEX WITH 8-(3-((1-AMINOPROPAN-2-YL)OXY)BENZYL)-4-(CYCLOHEXYLAMINO)-1-(3-FLUOROPHENYL)-1,3,8-TRIAZASPIRO[4.5]DEC-3-EN-2-ONE
Descriptor:Beta-secretase 1, 8-(3-{[(2S)-1-aminopropan-2-yl]oxy}benzyl)-4-(cyclohexylamino)-1-(3-fluorophenyl)-1,3,8-triazaspiro[4.5]dec-3-en-2-one
Authors:Orth, P.
Deposit date:2015-05-07
Release date:2015-08-05
Last modified:2015-10-28
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Methyl-substitution of an iminohydantoin spiropiperidine beta-secretase (BACE-1) inhibitor has a profound effect on its potency.
Bioorg.Med.Chem.Lett., 25, 2015
4ZPE
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BACE1 IN COMPLEX WITH 4-(CYCLOHEXYLAMINO)-1-(3-FLUOROPHENYL)-8-(3-ISOPROPOXYBENZYL)-1,3,8-TRIAZASPIRO[4.5]DEC-3-EN-2-ONE
Descriptor:Beta-secretase 1, 4-(cyclohexylamino)-1-(3-fluorophenyl)-8-[3-(propan-2-yloxy)benzyl]-1,3,8-triazaspiro[4.5]dec-3-en-2-one
Authors:Orth, P.
Deposit date:2015-05-07
Release date:2015-08-05
Last modified:2015-10-28
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Methyl-substitution of an iminohydantoin spiropiperidine beta-secretase (BACE-1) inhibitor has a profound effect on its potency.
Bioorg.Med.Chem.Lett., 25, 2015
4YHJ
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STRUCTURE AND FUNCTION OF THE HYPERTENSION VARIANT A486V OF G PROTEIN-COUPLED RECEPTOR KINASE 4 (GRK4)
Descriptor:G protein-coupled receptor kinase 4, AMP PHOSPHORAMIDATE
Authors:Allen, S.J., Parthasarathy, G., Soisson, S., Munshi, S.
Deposit date:2015-02-27
Release date:2015-07-08
Last modified:2015-09-02
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Structure and Function of the Hypertension Variant A486V of G Protein-coupled Receptor Kinase 4.
J.Biol.Chem., 290, 2015
3UFL
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DISCOVERY OF PYRROLIDINE-BASED B-SECRETASE INHIBITORS: LEAD ADVANCEMENT THROUGH CONFORMATIONAL DESIGN FOR MAINTENANCE OF LIGAND BINDING EFFICIENCY
Descriptor:Beta-secretase 1, (1R,4'S)-3,4-dihydro-2H-spiro[naphthalene-1,3'-pyrrolidin]-4'-yl[(2S,4R)-2,4-diphenylpiperidin-1-yl]methanone, SULFATE ION, ...
Authors:Allison, T., Munshi, S., Soisson, S.M.
Deposit date:2011-11-01
Release date:2012-01-18
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Discovery of pyrrolidine-based beta-secretase inhibitors: Lead advancement through conformational design for maintenance of ligand binding efficiency.
Bioorg.Med.Chem.Lett., 22, 2012
3R7O
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STRUCTURE OF DUALLY PHOSPHORYLATED C-MET RECEPTOR KINASE IN COMPLEX WITH AN MK-2461 ANALOG
Descriptor:Hepatocyte growth factor receptor, N-[(2R)-1,4-dioxan-2-ylmethyl]-N-methyl-N'-{5-oxo-3-[1-(piperidin-4-yl)-1H-pyrazol-4-yl]-5H-benzo[4,5]cyclohepta[1,2-b]pyridin-7-yl}sulfuric diamide
Authors:Soisson, S.M., Rickert, K., Patel, S.B., Munshi, S., Lumb, K.J.
Deposit date:2011-03-22
Release date:2012-02-01
Last modified:2017-11-08
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Structural basis for selective small molecule kinase inhibition of activated c-Met.
J.Biol.Chem., 286, 2011
3LP3
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P15 HIV RNASEH DOMAIN WITH INHIBITOR MK3
Descriptor:p15, MANGANESE (II) ION, 3-[4-(diethylamino)phenoxy]-6-(ethoxycarbonyl)-5,8-dihydroxy-7-oxo-7,8-dihydro-1,8-naphthyridin-1-ium
Authors:Yan, Y., Munshi, S.K., Prasad, G.S., Su, H.P.
Deposit date:2010-02-04
Release date:2010-06-09
Last modified:2017-11-01
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Structural basis for the inhibition of RNase H activity of HIV-1 reverse transcriptase by RNase H active site-directed inhibitors.
J.Virol., 84, 2010
3LP2
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HIV-1 REVERSE TRANSCRIPTASE WITH INHIBITOR
Descriptor:Reverse transcriptase/ribonuclease H, p51 RT, 3-[4-(diethylamino)phenoxy]-6-(ethoxycarbonyl)-5,8-dihydroxy-7-oxo-7,8-dihydro-1,8-naphthyridin-1-ium, ...
Authors:Yan, Y., Munshi, S.K., Prasad, G.S., Su, H.P.
Deposit date:2010-02-04
Release date:2010-06-09
Last modified:2017-11-01
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Structural basis for the inhibition of RNase H activity of HIV-1 reverse transcriptase by RNase H active site-directed inhibitors.
J.Virol., 84, 2010
3LP1
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HIV-1 REVERSE TRANSCRIPTASE WITH INHIBITOR
Descriptor:Reverse transcriptase/ribonuclease H, p51 RT, 3-cyclopentyl-1,4-dihydroxy-1,8-naphthyridin-2(1H)-one, ...
Authors:Yan, Y., Munshi, S.K., Prasad, G.S., Su, H.P.
Deposit date:2010-02-04
Release date:2010-06-09
Last modified:2017-11-01
Method:X-RAY DIFFRACTION (2.23 Å)
Cite:Structural basis for the inhibition of RNase H activity of HIV-1 reverse transcriptase by RNase H active site-directed inhibitors.
J.Virol., 84, 2010
3LP0
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HIV-1 REVERSE TRANSCRIPTASE WITH INHIBITOR
Descriptor:Reverse transcriptase/ribonuclease H, p51 RT, MANGANESE (II) ION, ...
Authors:Yan, Y., Munshi, S.K., Prasad, G.S., Su, H.P.
Deposit date:2010-02-04
Release date:2010-06-09
Last modified:2017-11-01
Method:X-RAY DIFFRACTION (2.79 Å)
Cite:Structural basis for the inhibition of RNase H activity of HIV-1 reverse transcriptase by RNase H active site-directed inhibitors.
J.Virol., 84, 2010
3IMX
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CRYSTAL STRUCTURE OF HUMAN GLUCOKINASE IN COMPLEX WITH A SYNTHETIC ACTIVATOR
Descriptor:Glucokinase, ALPHA-D-GLUCOSE, (2R)-3-cyclopentyl-N-(5-methoxy[1,3]thiazolo[5,4-b]pyridin-2-yl)-2-{4-[(4-methylpiperazin-1-yl)sulfonyl]phenyl}propanamide, ...
Authors:Stams, T., Vash, B.
Deposit date:2009-08-11
Release date:2009-10-06
Last modified:2017-11-01
Method:X-RAY DIFFRACTION (2 Å)
Cite:Investigation of functionally liver selective glucokinase activators for the treatment of type 2 diabetes.
J.Med.Chem., 52, 2009
3FKT
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CRYSTAL STRUCTURE OF HUMAN BETA SECRETASE COMPLEXED WITH SPIROPIPERDINE IMINOHYDANTOIN INHIBITOR
Descriptor:Beta-secretase 1, N-(4-{[4-(cyclohexylamino)-1-(3-fluorophenyl)-2-oxo-1,3,8-triazaspiro[4.5]dec-3-en-8-yl]methyl}phenyl)acetamide
Authors:Munshi, S.
Deposit date:2008-12-17
Release date:2009-01-20
Last modified:2018-04-04
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Discovery and X-ray Crystallographic Analysis of a Iminohydantoin Inhibitor of beta-Secretase
J.Med.Chem., 51, 2008
3F9N
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CRYSTAL STRUCTURE OF CHK1 KINASE IN COMPLEX WITH INHIBITOR 38
Descriptor:Serine/threonine-protein kinase Chk1, 3-(3-chlorophenyl)-2-({(1S)-1-[(6S)-2,8-diazaspiro[5.5]undec-2-ylcarbonyl]pentyl}sulfanyl)quinazolin-4(3H)-one, SULFATE ION
Authors:Yan, Y., Munshi, S., Ikuta, M.
Deposit date:2008-11-14
Release date:2009-01-20
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Development of thioquinazolinones, allosteric Chk1 kinase inhibitors.
Bioorg.Med.Chem.Lett., 19, 2009
3CUK
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CRYSTAL STRUCTURE OF HUMAN D-AMINO ACID OXIDASE: BOUND TO AN INHIBITOR
Descriptor:D-amino-acid oxidase, FLAVIN-ADENINE DINUCLEOTIDE, 4H-furo[3,2-b]pyrrole-5-carboxylic acid
Authors:Prasad, S., Munshi, S.
Deposit date:2008-04-16
Release date:2008-07-22
Last modified:2018-03-14
Method:X-RAY DIFFRACTION (2.49 Å)
Cite:The discovery of fused pyrrole carboxylic acids as novel, potent D-amino acid oxidase (DAO) inhibitors.
Bioorg.Med.Chem.Lett., 18, 2008
2R0U
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CRYSTAL STRUCTURE OF CHEK1 IN COMPLEX WITH INHIBITOR 54
Descriptor:Serine/threonine-protein kinase Chk1, 6-(3-aminopropyl)-4-(3-hydroxyphenyl)-9-(1H-pyrazol-4-yl)benzo[h]isoquinolin-1(2H)-one
Authors:Yan, Y., Ikuta, M.
Deposit date:2007-08-21
Release date:2007-10-30
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Synthesis and evaluation of substituted benzoisoquinolinones as potent inhibitors of Chk1 kinase.
Bioorg.Med.Chem.Lett., 17, 2007
2QZL
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CRYSTAL STRUCTURE OF HUMAN BETA SECRETASE COMPLEXED WITH IXS
Descriptor:Beta-secretase 1, N-[(1S)-1-benzyl-2-{[(1S)-2-(isobutylamino)-1-methyl-2-oxoethyl]amino}ethyl]-N'-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]isophthalamide
Authors:Munshi, S.
Deposit date:2007-08-16
Release date:2008-04-22
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:BACE-1 inhibition by a series of psi[CH2NH] reduced amide isosteres
Bioorg.Med.Chem.Lett., 16, 2006
2QZK
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CRYSTAL STRUCTURE OF HUMAN BETA SECRETASE COMPLEXED WITH I21
Descriptor:Beta-secretase 1, 2-[(5R)-5-amino-5-methyl-4,16-dioxo-14-phenyl-3-oxa-15-azatricyclo[15.3.1.1~7,11~]docosa-1(21),7(22),8,10,12,14,17,19-octaen-19-yl]benzonitrile
Authors:Munshi, S.
Deposit date:2007-08-16
Release date:2008-04-29
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Strategies toward improving the brain penetration of macrocyclic tertiary carbinamine BACE-1 inhibitors.
Bioorg.Med.Chem.Lett., 17, 2007
2QHN
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CRYSTAL STRUCTURE OF CHEK1 IN COMPLEX WITH INHIBITOR 1A
Descriptor:Serine/threonine-protein kinase Chk1, 5-ETHYL-3-METHYL-1,5-DIHYDRO-4H-PYRAZOLO[4,3-C]QUINOLIN-4-ONE
Authors:Yan, Y., Munshi, S.
Deposit date:2007-07-02
Release date:2008-03-18
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Optimization of a pyrazoloquinolinone class of Chk1 kinase inhibitors.
Bioorg.Med.Chem.Lett., 17, 2007
2QHM
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CRYSTAL STRUCTURE OF CHEK1 IN COMPLEX WITH INHIBITOR 2A
Descriptor:Serine/threonine-protein kinase Chk1, (3-ENDO)-8-METHYL-8-AZABICYCLO[3.2.1]OCT-3-YL 1H-PYRROLO[2,3-B]PYRIDINE-3-CARBOXYLATE
Authors:Yan, Y., Munshi, S.
Deposit date:2007-07-02
Release date:2008-03-18
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2 Å)
Cite:Optimization of a pyrazoloquinolinone class of Chk1 kinase inhibitors.
Bioorg.Med.Chem.Lett., 17, 2007
2PH8
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CRYSTAL STRUCTURE OF HUMAN BETA SECRETASE COMPLEXED WITH INHIBITOR
Descriptor:Beta-secretase 1, SULFATE ION, N-[(5R,14R)-5-AMINO-5,14-DIMETHYL-4-OXO-3-OXA-18-AZATRICYCLO[15.3.1.1~7,11~]DOCOSA-1(21),7(22),8,10,17,19-HEXAEN-19-YL]-N-METHYLMETHANESULFONAMIDE
Authors:Munshi, S.
Deposit date:2007-04-10
Release date:2008-04-22
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Strategies toward improving the brain penetration of macrocyclic tertiary carbinamine BACE-1 inhibitors.
Bioorg.Med.Chem.Lett., 17, 2007
2PH6
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CRYSTAL STRUCTURE OF HUMAN BETA SECRETASE COMPLEXED WITH INHIBITOR
Descriptor:Beta-secretase 1, SULFATE ION, 3-({[(1R)-1-(4-FLUOROPHENYL)ETHYL]AMINO}CARBONYL)-5-[METHYL(METHYLSULFONYL)AMINO]BENZYL ALPHA-METHYL-D-PHENYLALANINATE
Authors:Munshi, S.
Deposit date:2007-04-10
Release date:2007-06-05
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2 Å)
Cite:Design, synthesis, and SAR of macrocyclic tertiary carbinamine BACE-1 inhibitors.
Bioorg.Med.Chem.Lett., 17, 2007
2P8H
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CRYSTAL STRUCTURE OF HUMAN BETA SECRETASE COMPLEXED WITH INHIBITOR
Descriptor:Beta-secretase 1, N-{(1S,2S)-1-BENZYL-2-HYDROXY-2-[(4S)-1,2,2-TRIMETHYL-5-OXOIMIDAZOLIDIN-4-YL]ETHYL}-N'-[(1R)-1-(4-FLUOROPHENYL)ETHYL]-5-[METHYL(METHYLSULFONYL)AMINO]ISOPHTHALAMIDE
Authors:Munshi, S.
Deposit date:2007-03-22
Release date:2007-08-14
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Design and Synthesis of 2,3,5-Substituted Imidazolidin-4-one Inhibitors of BACE-1.
Chemmedchem, 2, 2007
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