Author results

6PET
  • Download 6pet
  • View 6pet
Molmil generated image of 6pet
CRYSTAL STRUCTURE OF 8-HYDROXYCHROMENE COMPOUND 30 BOUND TO ESTROGEN RECEPTOR ALPHA
Descriptor:Estrogen receptor, (2S)-3-(3-hydroxyphenyl)-2-(4-iodophenyl)-4-methyl-2H-1-benzopyran-6-ol, (2S)-2-(4-{2-[3-(fluoromethyl)azetidin-1-yl]ethoxy}phenyl)-3-(3-hydroxyphenyl)-4-methyl-2H-1-benzopyran-8-ol, ...
Authors:Kiefer, J.R., Vinogradova, M., Liang, J., Wang, X., Zbieg, J., Labadie, S.S., Zhang, B., Li, J., Liang, W.
Deposit date:2019-06-20
Release date:2019-07-17
Last modified:2019-07-31
Method:X-RAY DIFFRACTION (2.203 Å)
Cite:Discovery of a C-8 hydroxychromene as a potent degrader of estrogen receptor alpha with improved rat oral exposure over GDC-0927.
Bioorg.Med.Chem.Lett., 2019
6PFM
  • Download 6pfm
  • View 6pfm
Molmil generated image of 6pfm
CRYSTAL STRUCTURE OF GDC-0927 BOUND TO ESTROGEN RECEPTOR ALPHA
Descriptor:Estrogen receptor, (2S)-2-(4-{2-[3-(fluoromethyl)azetidin-1-yl]ethoxy}phenyl)-3-(3-hydroxyphenyl)-4-methyl-2H-1-benzopyran-6-ol
Authors:Kiefer, J.R., Vinogradova, M., Liang, J., Zhang, B., Wang, X., Zbieg, J.R., Labadie, S.S., Li, J., Ray, N.C., Ortwine, D.
Deposit date:2019-06-21
Release date:2019-07-17
Last modified:2019-07-31
Method:X-RAY DIFFRACTION (2.84 Å)
Cite:Discovery of a C-8 hydroxychromene as a potent degrader of estrogen receptor alpha with improved rat oral exposure over GDC-0927.
Bioorg.Med.Chem.Lett., 2019
5K4L
  • Download 5k4l
  • View 5k4l
Molmil generated image of 5k4l
CRYSTAL STRUCTURE OF KDM5A IN COMPLEX WITH A NAPHTHYRIDONE INHIBITOR
Descriptor:Lysine-specific demethylase 5A, Unknown Peptide, NICKEL (II) ION, ...
Authors:Kiefer, J.R., Vinogradova, M.V.
Deposit date:2016-05-20
Release date:2016-08-10
Last modified:2016-09-07
Method:X-RAY DIFFRACTION (3.179 Å)
Cite:Design and evaluation of 1,7-naphthyridones as novel KDM5 inhibitors.
Bioorg.Med.Chem.Lett., 26, 2016
2GFS
  • Download 2gfs
  • View 2gfs
Molmil generated image of 2gfs
P38 KINASE CRYSTAL STRUCTURE IN COMPLEX WITH RO3201195
Descriptor:Mitogen-Activated Protein Kinase 14, [5-AMINO-1-(4-FLUOROPHENYL)-1H-PYRAZOL-4-YL](3-{[(2R)-2,3-DIHYDROXYPROPYL]OXY}PHENYL)METHANONE
Authors:Harris, S.F., Bertrand, J., Villasenor, A.
Deposit date:2006-03-23
Release date:2006-04-18
Last modified:2017-10-18
Method:X-RAY DIFFRACTION (1.752 Å)
Cite:Discovery of S-[5-Amino-1-(4-fluorophenyl)-1H-pyrazol-4-yl]-[3-(2,3-dihydroxypropoxy)phenyl]-methanone (RO3201195), and Orally Bioavailable and Highly Selective Inhibitor of p38 Map Kinase
J.Med.Chem., 49, 2006
4IH5
  • Download 4ih5
  • View 4ih5
Molmil generated image of 4ih5
HEPATITIS C VIRUS POLYMERASE NS5B (BK) WITH FRAGMENT-BASED COMPOUNDS
Descriptor:RNA-directed RNA polymerase, 4-(2-phenylhydrazinyl)-1H-pyrazolo[3,4-d]pyrimidine
Authors:Harris, S.F., Ghate, M.
Deposit date:2012-12-18
Release date:2013-07-03
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:De novo fragment design: a medicinal chemistry approach to fragment-based lead generation.
J.Med.Chem., 56, 2013
4IH6
  • Download 4ih6
  • View 4ih6
Molmil generated image of 4ih6
HEPATITIS C VIRUS POLYMERASE NS5B (BK) WITH FRAGMENT-BASED COMPOUNDS
Descriptor:RNA-directed RNA polymerase, (5S)-3-(4-tert-butylbenzyl)-5-(propan-2-yl)imidazolidine-2,4-dione
Authors:Harris, S.F., Wong, A.
Deposit date:2012-12-18
Release date:2013-07-03
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:De novo fragment design: a medicinal chemistry approach to fragment-based lead generation.
J.Med.Chem., 56, 2013
4IH7
  • Download 4ih7
  • View 4ih7
Molmil generated image of 4ih7
HEPATITIS C VIRUS POLYMERASE NS5B (BK) WITH FRAGMENT-BASED COMPOUNDS
Descriptor:RNA-directed RNA polymerase, ZINC ION, 3-(3-tert-butylphenyl)pyridin-2(1H)-one
Authors:Harris, S.F., Wong, A.
Deposit date:2012-12-18
Release date:2013-07-03
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:De novo fragment design: a medicinal chemistry approach to fragment-based lead generation.
J.Med.Chem., 56, 2013
4MIA
  • Download 4mia
  • View 4mia
Molmil generated image of 4mia
HEPATITIS C VIRUS POLYMERASE NS5B GENOTYPE 1B (BK) IN COMPLEX WITH RG7109 (N-{4-[6-TERT-BUTYL-5-METHOXY-8-(6-METHOXY-2-OXO-2,5-DIHYDROPYRIDIN-3-YL)QUINOLIN-3-YL]PHENYL}METHANESULFONAMIDE)
Descriptor:RNA-directed RNA polymerase, ZINC ION, N-{4-[6-tert-butyl-5-methoxy-8-(6-methoxy-2-oxo-2,5-dihydropyridin-3-yl)quinolin-3-yl]phenyl}methanesulfonamide
Authors:Harris, S.F., Villasenor, A.G.
Deposit date:2013-08-30
Release date:2014-05-07
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Discovery of N-[4-[6-tert-butyl-5-methoxy-8-(6-methoxy-2-oxo-1H-pyridin-3-yl)-3-quinolyl]phenyl]methanesulfonamide (RG7109), a potent inhibitor of the hepatitis C virus NS5B polymerase.
J.Med.Chem., 57, 2014
4MIB
  • Download 4mib
  • View 4mib
Molmil generated image of 4mib
HEPATITIS C VIRUS POLYMERASE NS5B GENOTYPE 1B (BK) IN COMPLEX WITH COMPOUND 48 (N-({(3S)-1-[6-TERT-BUTYL-5-METHOXY-8-(2-OXO-1,2-DIHYDROPYRIDIN-3-YL)QUINOLIN-3-YL]PYRROLIDIN-3-YL}METHYL)METHANESULFONAMIDE)
Descriptor:RNA-DIRECTED RNA POLYMERASE, DIMETHYL SULFOXIDE, N-({(3S)-1-[6-tert-butyl-5-methoxy-8-(2-oxo-1,2-dihydropyridin-3-yl)quinolin-3-yl]pyrrolidin-3-yl}methyl)methanesulfonamide
Authors:Harris, S.F., Villasenor, A.G.
Deposit date:2013-08-30
Release date:2014-05-07
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Discovery of N-[4-[6-tert-butyl-5-methoxy-8-(6-methoxy-2-oxo-1H-pyridin-3-yl)-3-quinolyl]phenyl]methanesulfonamide (RG7109), a potent inhibitor of the hepatitis C virus NS5B polymerase.
J.Med.Chem., 57, 2014
5IXS
  • Download 5ixs
  • View 5ixs
Molmil generated image of 5ixs
LACTATE DEHYDROGENASE IN COMPLEX WITH HYDROXYLACTAM INHIBITOR COMPOUND 9: (6R)-3-[(2-CHLOROPHENYL)SULFANYL]-4-HYDROXY-6-(3-HYDROXYPHENYL)-6-(THIOPHEN-3-YL)-5,6-DIHYDROPYRIDIN-2(1H)-ONE
Descriptor:L-lactate dehydrogenase A chain, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, 1,4,5,6-TETRAHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, ...
Authors:Ultsch, M., Eigenbrot, C.
Deposit date:2016-03-23
Release date:2016-09-14
Last modified:2016-11-09
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Cell Active Hydroxylactam Inhibitors of Human Lactate Dehydrogenase with Oral Bioavailability in Mice.
Acs Med.Chem.Lett., 7, 2016
5IXY
  • Download 5ixy
  • View 5ixy
Molmil generated image of 5ixy
LACTATE DEHYDROGENASE IN COMPLEX WITH HYDROXYLACTAM INHIBITOR COMPOUND 31: (2~{S})-5-(2-CHLOROPHENYL)SULFANYL-2-(4-MORPHOLIN-4-YLPHENYL)-4-OXIDANYL-2-THIOPHEN-3-YL-1,3-DIHYDROPYRIDIN-6-ONE
Descriptor:L-lactate dehydrogenase A chain, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, SULFATE ION, ...
Authors:Chen, Z., Eigenbrot, C.
Deposit date:2016-03-23
Release date:2016-09-14
Last modified:2016-11-09
Method:X-RAY DIFFRACTION (3 Å)
Cite:Cell Active Hydroxylactam Inhibitors of Human Lactate Dehydrogenase with Oral Bioavailability in Mice.
Acs Med.Chem.Lett., 7, 2016
6BAD
  • Download 6bad
  • View 6bad
Molmil generated image of 6bad
LACTATE DEHYDROGENASE IN COMPLEX WITH INHIBITOR (R)-3-((2-CHLOROPHENYL)THIO)-6-(3-((4-FLUOROPHENYL)AMINO)PHENYL)-4-HYDROXY-6-(THIOPHEN-3-YL)-5,6-DIHYDRO-2H-PYRAN-2-ONE
Descriptor:L-lactate dehydrogenase A chain, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ...
Authors:Ultsch, M., Eigenbrot, C.
Deposit date:2017-10-12
Release date:2018-10-17
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Structure-guided optimization and in vivo activities of hydroxylactone and hydroxylactam Inhibitors of Human Lactate Dehydrogenase
To Be Published
6BAG
  • Download 6bag
  • View 6bag
Molmil generated image of 6bag
LACTATE DEHYDROGENASE IN COMPLEX WITH INHIBITOR (R)-5-((2-CHLOROPHENYL)THIO)-6'-((4-FLUOROPHENYL)AMINO)-4-HYDROXY-2-(THIOPHEN-3-YL)-2,3-DIHYDRO-[2,2'-BIPYRIDIN]-6(1H)-ONE
Descriptor:L-lactate dehydrogenase A chain, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ...
Authors:Ultsch, M., Eigenbrot, C.
Deposit date:2017-10-12
Release date:2018-10-17
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Structure-guided optimization and in vivo activities of hydroxylactone and hydroxylactam Inhibitors of Human Lactate Dehydrogenase
To Be Published
6BAX
  • Download 6bax
  • View 6bax
Molmil generated image of 6bax
LACTATE DEHYDROGENASE IN COMPLEX WITH INHIBITOR 6-(3-AMINOPHENYL)-3-((2-CHLOROPHENYL)THIO)-4-HYDROXY-6-(THIOPHEN-3-YL)-5,6-DIHYDRO-2H-PYRAN-2-ONE
Descriptor:L-lactate dehydrogenase A chain, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ...
Authors:Ultsch, M., Eigenbrot, C.
Deposit date:2017-10-16
Release date:2018-10-24
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Structure-guided optimization and in vivo activities of hydroxylactone and hydroxylactam Inhibitors of Human Lactate Dehydrogenase
To Be Published
6BAZ
  • Download 6baz
  • View 6baz
Molmil generated image of 6baz
LACTATE DEHYDROGENASE IN COMPLEX WITH INHIBITOR (S)-5-((2-CHLOROPHENYL)THIO)-6'-((4-FLUOROPHENYL)AMINO)-4-HYDROXY-2-(THIOPHEN-3-YL)-2,3-DIHYDRO-[2,2'-BIPYRIDIN]-6(1H)-ONE
Descriptor:L-lactate dehydrogenase A chain, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ...
Authors:Ultsch, M., Eigenbrot, C.
Deposit date:2017-10-16
Release date:2018-10-24
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Structure-guided optimization and in vivo activities of hydroxylactone and hydroxylactam Inhibitors of Human Lactate Dehydrogenase
To Be Published
6BB0
  • Download 6bb0
  • View 6bb0
Molmil generated image of 6bb0
LACTATE DEHYDROGENASE IN COMPLEX WITH INHIBITOR (R)-3-((2-CHLOROPHENYL)THIO)-6-(3-((4-FLUOROPHENYL)AMINO)PHENYL)-4-HYDROXY-6-(THIOPHEN-3-YL)-5,6-DIHYDRO-2H-PYRAN-2-ONE
Descriptor:L-lactate dehydrogenase A chain, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ...
Authors:Ultsch, M., Eigenbrot, C.
Deposit date:2017-10-16
Release date:2018-10-24
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Structure-guided optimization and in vivo activities of hydroxylactone and hydroxylactam Inhibitors of Human Lactate Dehydrogenase
To Be Published
6BB1
  • Download 6bb1
  • View 6bb1
Molmil generated image of 6bb1
LACTATE DEHYDROGENASE IN COMPLEX WITH INHIBITOR (R)-5-((2-CHLOROPHENYL)THIO)-6'-(4-FLUOROPHENOXY)-4-HYDROXY-2-(THIOPHEN-3-YL)-2,3-DIHYDRO-[2,2'-BIPYRIDIN]-6(1H)-ONE
Descriptor:L-lactate dehydrogenase A chain, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, SULFATE ION, ...
Authors:Ultsch, M., Eigenbrot, C.
Deposit date:2017-10-16
Release date:2018-10-24
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Structure-guided optimization and in vivo activities of hydroxylactone and hydroxylactam Inhibitors of Human Lactate Dehydrogenase
To Be Published
6BB2
  • Download 6bb2
  • View 6bb2
Molmil generated image of 6bb2
LACTATE DEHYDROGENASE IN COMPLEX WITH INHIBITOR (S)-5-((2-CHLOROPHENYL)THIO)-6'-(4-FLUOROPHENOXY)-4-HYDROXY-2-(THIOPHEN-3-YL)-2,3-DIHYDRO-[2,2'-BIPYRIDIN]-6(1H)-ONE
Descriptor:L-lactate dehydrogenase A chain, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, SULFATE ION, ...
Authors:Ultsch, M., Eigenbrot, C.
Deposit date:2017-10-16
Release date:2018-10-24
Method:X-RAY DIFFRACTION (2.47 Å)
Cite:Structure-guided optimization and in vivo activities of hydroxylactone and hydroxylactam Inhibitors of Human Lactate Dehydrogenase
To Be Published
6BB3
  • Download 6bb3
  • View 6bb3
Molmil generated image of 6bb3
LACTATE DEHYDROGENASE IN COMPLEX WITH INHIBITOR 3-((2-CHLOROPHENYL)THIO)-6-(6-((4-FLUOROPHENYL)AMINO)PYRIDIN-2-YL)-4-HYDROXY-6-(THIOPHEN-3-YL)-5,6-DIHYDRO-2H-PYRAN-2-ONE
Descriptor:L-lactate dehydrogenase A chain, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, SULFATE ION, ...
Authors:Chen, Z., Eigenbrot, C.
Deposit date:2017-10-16
Release date:2018-10-24
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Structure-guided optimization and in vivo activities of hydroxylactone and hydroxylactam Inhibitors of Human Lactate Dehydrogenase
To Be Published
6BPL
  • Download 6bpl
  • View 6bpl
Molmil generated image of 6bpl
E. COLI MSBA IN COMPLEX WITH LPS AND INHIBITOR G907
Descriptor:Lipid A export ATP-binding/permease protein MsbA, 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOETHANOLAMINE, (2E)-3-{6-[(1S)-1-(2-chloro-6-cyclopropylphenyl)ethoxy]-4-cyclopropylquinolin-3-yl}prop-2-enoic acid, ...
Authors:Ho, H., Koth, C.M., Payandeh, J.
Deposit date:2017-11-23
Release date:2018-05-02
Last modified:2018-09-12
Method:X-RAY DIFFRACTION (2.908 Å)
Cite:Structural basis for dual-mode inhibition of the ABC transporter MsbA.
Nature, 557, 2018
6BPP
  • Download 6bpp
  • View 6bpp
Molmil generated image of 6bpp
E. COLI MSBA IN COMPLEX WITH LPS AND INHIBITOR G092
Descriptor:Lipid A export ATP-binding/permease protein MsbA, (2E)-3-{6-[(1S)-1-(3-amino-2,6-dichlorophenyl)ethoxy]-4-cyclopropylquinolin-3-yl}prop-2-enoic acid, 3-HYDROXY-TETRADECANOIC ACID, ...
Authors:Ho, H., Koth, C.M., Payandeh, J.
Deposit date:2017-11-24
Release date:2018-05-02
Last modified:2018-09-12
Method:X-RAY DIFFRACTION (2.92 Å)
Cite:Structural basis for dual-mode inhibition of the ABC transporter MsbA.
Nature, 557, 2018