Loading
PDBj
MenuPDBj@FacebookPDBj@TwitterPDBj@YouTubewwPDB FoundationwwPDB
RCSB PDBPDBeBMRBAdv. SearchSearch help
Search by PDB author
6BNS
DownloadVisualize
BU of 6bns by Molmil
STRUCTURE OF HUMAN PREGNANE X RECEPTOR LIGAND BINDING DOMAIN BOUND TETHERED WITH SRC co-activator peptide and Compound 25a AKA BICYCLIC HEXAFLUOROISOPROPYL 2 ALCOHOL SULFONAMIDES
Descriptor: 2-[(2S)-4-[(4-fluorophenyl)sulfonyl]-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-1,4-benzothiazin-2-yl]-N-(2-hydroxy-2-methylpropyl)acetamide, Nuclear receptor subfamily 1 group I member 2,Nuclear receptor coactivator 1 Chimera
Authors:DHAR, T.G, GONG, H, WEINSTEIN, D.S, LU, Z, DUAN, J.J.W, STACHURA, S, HAQUE, L, KARMAKAR, A, HEMAGIRI, H, RAUT, D.K, GUPTA, A.K, KHAN, J.A, SACK, J.S, CAMAC, D.M, PUDZIANOWSKI, A.A, WU, D.R, YARDE, M, SHEN, D.R, BOROWSKI, V, XIE, J.H, SUN, H, ARIENZO, C.D, DABROS, M, GALELLA, M.A, WANG, F, WEIGELT, C.A, ZHAO, Q, FOSTER, W, SOMERVILLE, J.E, SALTER-CID, L.M, BARRISH, J.C, CARTER, P.H.
Deposit date:2017-11-17
Release date:2017-12-20
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.56 Å)
Cite:Identification of bicyclic hexafluoroisopropyl alcohol sulfonamides as retinoic acid receptor-related orphan receptor gamma (ROR gamma /RORc) inverse agonists. Employing structure-based drug design to improve pregnane X receptor (PXR) selectivity.
Bioorg. Med. Chem. Lett., 28, 2018
4RIO
DownloadVisualize
BU of 4rio by Molmil
Crystal structure of JAK3 kinase domain in complex with a pyrrolopyridazine carboxamide inhibitor
Descriptor: 4-{[(1R,2S)-2-fluoro-2-methylcyclopentyl]amino}pyrrolo[1,2-b]pyridazine-3-carboxamide, Tyrosine-protein kinase JAK3
Authors:Sack, J.S.
Deposit date:2014-10-07
Release date:2014-12-24
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.69 Å)
Cite:Discovery of pyrrolo[1,2-b]pyridazine-3-carboxamides as Janus kinase (JAK) inhibitors.
Bioorg.Med.Chem.Lett., 24, 2014
6P9F
DownloadVisualize
BU of 6p9f by Molmil
Crystal structure of RAR-related orphan receptor C (NHIS-RORGT(244-487)-L6-SRC1(678-692)) in complex with a phenyl (3-phenylpyrrolidin-3-yl)sulfone inhibitor
Descriptor: Nuclear receptor ROR-gamma, Nuclear receptor coactivator 1 chimera, trans-4-{(3R)-3-[(4-fluorophenyl)sulfonyl]-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl}cyclohexane-1-carboxylic acid
Authors:Sack, J.
Deposit date:2019-06-10
Release date:2019-07-17
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Identification of potent, selective and orally bioavailable phenyl ((R)-3-phenylpyrrolidin-3-yl)sulfone analogues as ROR gamma t inverse agonists.
Bioorg.Med.Chem.Lett., 29, 2019
7RC9
DownloadVisualize
BU of 7rc9 by Molmil
Crystal structure of human TLR8 ectodomain bound to small molecule antagonist 21
Descriptor: 2-(2,6-dimethylpyridin-4-yl)-5-(piperidin-4-yl)-3-(propan-2-yl)-1H-indole, 2-acetamido-2-deoxy-beta-D-glucopyranose, Toll-like receptor 8, ...
Authors:Critton, D.A.
Deposit date:2021-07-07
Release date:2022-05-04
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.76 Å)
Cite:Identification of 2-Pyridinylindole-Based Dual Antagonists of Toll-like Receptors 7 and 8 (TLR7/8).
Acs Med.Chem.Lett., 13, 2022
6XFV
DownloadVisualize
BU of 6xfv by Molmil
CRYSTAL STRUCTURE OF RAR-RELATED ORPHAN RECEPTOR C IN COMPLEX WITH A NOVEL INVERSE AGONIST
Descriptor: 1-(4-{(3S,4S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidine-1-carbonyl}piperidin-1-yl)ethan-1-one, Nuclear receptor ROR-gamma
Authors:Sack, J.S.
Deposit date:2020-06-16
Release date:2020-08-12
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:Discovery of (3S,4S)-3-methyl-3-(4-fluorophenyl)-4-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxyprop-2-yl)phenyl)pyrrolidines as novel ROR gamma t inverse agonists.
Bioorg.Med.Chem.Lett., 30, 2020
7JH2
DownloadVisualize
BU of 7jh2 by Molmil
CRYSTAL STRUCTURE OF RAR-RELATED ORPHAN RECEPTOR C IN COMPLEX WITH A POTENT, SELECTIVE AND ORALLY BIOAVAILABLE ROR-GAMMA-T INVERSE AGONIST
Descriptor: 2-({[2-(4-{(3R)-1-(4-acetylpiperazine-1-carbonyl)-3-[(4-fluorophenyl)sulfonyl]pyrrolidin-3-yl}phenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxy}methyl)-3-fluorobenzonitrile, Nuclear receptor ROR-gamma, SULFATE ION
Authors:Sack, J.S.
Deposit date:2020-07-20
Release date:2020-08-12
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.367 Å)
Cite:Discovery of 2,6-difluorobenzyl ether series of phenyl ((R)-3-phenylpyrrolidin-3-yl)sulfones as surprisingly potent, selective and orally bioavailable ROR gamma t inverse agonists.
Bioorg.Med.Chem.Lett., 30, 2020
5WFJ
DownloadVisualize
BU of 5wfj by Molmil
THE JAK3 KINASE DOMAIN IN COMPLEX WITH A COVALENT INHIBITOR
Descriptor: 4-({[3-(propanoylamino)phenyl]methyl}amino)pyrrolo[1,2-b]pyridazine-3-carboxamide, Tyrosine-protein kinase JAK3
Authors:Sack, J.
Deposit date:2017-07-12
Release date:2017-10-04
Last modified:2017-10-11
Method:X-RAY DIFFRACTION (2.48 Å)
Cite:Discovery of highly potent, selective, covalent inhibitors of JAK3.
Bioorg. Med. Chem. Lett., 27, 2017
6BN6
DownloadVisualize
BU of 6bn6 by Molmil
IDENTIFICATION OF BICYCLIC HEXAFLUOROISOPROPYL ALCOHOL SULFONAMIDES AS RORGT/RORC INVERSE AGONISTS
Descriptor: 2-[(2S)-4-[(4-fluorophenyl)sulfonyl]-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-1,4-benzothiazin-2-yl]-N-(2-hydroxy-2-methylpropyl)acetamide, Nuclear receptor ROR-gamma, SULFATE ION
Authors:Sack, J.
Deposit date:2017-11-16
Release date:2017-12-20
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Identification of bicyclic hexafluoroisopropyl alcohol sulfonamides as retinoic acid receptor-related orphan receptor gamma (ROR gamma /RORc) inverse agonists. Employing structure-based drug design to improve pregnane X receptor (PXR) selectivity.
Bioorg. Med. Chem. Lett., 28, 2018
6V9U
DownloadVisualize
BU of 6v9u by Molmil
Crystal structure of human TLR8 ectodomain bound to small molecule antagonist 14c
Descriptor: 2-(3,4-dimethoxyphenyl)-5-(piperidin-4-yl)-3-(propan-2-yl)-1H-indole, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ...
Authors:Critton, D.A.
Deposit date:2019-12-16
Release date:2020-08-12
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.65 Å)
Cite:Discovery of Potent and Orally Bioavailable Small Molecule Antagonists of Toll-like Receptors 7/8/9 (TLR7/8/9).
Acs Med.Chem.Lett., 11, 2020
6NX1
DownloadVisualize
BU of 6nx1 by Molmil
STRUCTURE OF HUMAN PREGNANE X RECEPTOR LIGAND BINDING DOMAIN BOUND TETHERED WITH SRC CO-ACTIVATOR PEPTIDE AND COMPOUND-3 AKA 1,1,1,3,3,3-HEXAFLUORO-2-{4-[1-(4- LUOROBENZENESULFONYL)CYCLOPENTYL]PHENYL}PROPAN-2-OL
Descriptor: 1,1,1,3,3,3-hexafluoro-2-(4-{1-[(4-fluorophenyl)sulfonyl]cyclopentyl}phenyl)propan-2-ol, Nuclear receptor subfamily 1 group I member 2,Nuclear receptor coactivator 1 fusion
Authors:Khan, J.A.
Deposit date:2019-02-07
Release date:2020-02-12
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.27 Å)
Cite:Structure-based Discovery of Phenyl (3-Phenylpyrrolidin-3-yl)sulfones as Selective, Orally Active ROR gamma t Inverse Agonists.
Acs Med.Chem.Lett., 10, 2019
6NY4
DownloadVisualize
BU of 6ny4 by Molmil
Crystal structure of JAK3 kinase domain in complex with a pyrrolopyridazine carboxamide inhibitor
Descriptor: 4-{[(2R,3R)-1,3-dihydroxybutan-2-yl]amino}-6-phenylpyrrolo[1,2-b]pyridazine-3-carboxamide, Tyrosine-protein kinase JAK3
Authors:Sack, J.S.
Deposit date:2019-02-11
Release date:2019-05-22
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.33 Å)
Cite:Discovery of a JAK1/3 Inhibitor and Use of a Prodrug To Demonstrate Efficacy in a Model of Rheumatoid Arthritis.
Acs Med.Chem.Lett., 10, 2019
6O98
DownloadVisualize
BU of 6o98 by Molmil
Crystal structure of RAR-related orphan receptor C in complex with a phenyl (3-phenylpyrrolidin-3-yl)sulfone inhibitor
Descriptor: 1-(4-{(3R)-3-[(4-fluorophenyl)sulfonyl]-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidine-1-carbonyl}piperazin-1-yl)ethan-1-one, Nuclear receptor ROR-gamma
Authors:Sack, J.S.
Deposit date:2019-03-13
Release date:2019-03-20
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.29 Å)
Cite:Structure-based Discovery of Phenyl (3-Phenylpyrrolidin-3-yl)sulfones as Selective, Orally Active ROR gamma t Inverse Agonists.
ACS Med Chem Lett, 10, 2019
5VLR
DownloadVisualize
BU of 5vlr by Molmil
CRYSTAL STRUCTURE OF PI3K DELTA IN COMPLEX WITH A TRIFLUORO-ETHYL-PYRAZOL-PYROLOTRIAZINE INHIBITOR
Descriptor: 4-acetyl-1-(3-{4-amino-5-[1-(2,2,2-trifluoroethyl)-1H-pyrazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl}phenyl)-3,3-dimethylpiperazin-2-one, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
Authors:Sack, J.S.
Deposit date:2017-04-26
Release date:2017-06-07
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Identification of a Potent, Selective, and Efficacious Phosphatidylinositol 3-Kinase delta (PI3K delta ) Inhibitor for the Treatment of Immunological Disorders.
J. Med. Chem., 60, 2017
5VO6
DownloadVisualize
BU of 5vo6 by Molmil
CRYSTAL STRUCTURE OF JAK3 KINASE DOMAIN IN COMPLEX WITH A PYRROLOPYRIDAZINE INHIBITOR
Descriptor: 4-{[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino}-6-phenylpyrrolo[1,2-b]pyridazine-3-carboxamide, Tyrosine-protein kinase JAK3
Authors:Sack, J.S.
Deposit date:2017-05-02
Release date:2017-05-31
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.65 Å)
Cite:Discovery of potent and efficacious pyrrolopyridazines as dual JAK1/3 inhibitors.
Bioorg. Med. Chem. Lett., 27, 2017

217705

PDB entries from 2024-03-27

PDB statisticsPDBj update infoContact PDBjnumon