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4EPV
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BU of 4epv by Molmil
Discovery of Small Molecules that Bind to K-Ras and Inhibit Sos-mediated Activation
Descriptor: 2-(1H-indol-3-ylmethyl)-1H-imidazo[4,5-c]pyridine, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ...
Authors:Sun, Q, Burke, J.P, Phan, J, Burns, M.C, Olejniczak, E.T, Waterson, A.G, Lee, T, Rossanese, O.W, Fesik, S.W.
Deposit date:2012-04-17
Release date:2012-05-23
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (1.35 Å)
Cite:Discovery of Small Molecules that Bind to K-Ras and Inhibit Sos-Mediated Activation.
Angew.Chem.Int.Ed.Engl., 51, 2012
4EPX
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BU of 4epx by Molmil
Discovery of Small Molecules that Bind to K-Ras and Inhibit Sos-mediated Activation
Descriptor: GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ...
Authors:Sun, Q, Burke, J.P, Phan, J, Burns, M.C, Olejniczak, E.T, Waterson, A.G, Lee, T, Rossanese, O.W, Fesik, S.W.
Deposit date:2012-04-17
Release date:2012-05-23
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (1.76 Å)
Cite:Discovery of Small Molecules that Bind to K-Ras and Inhibit Sos-Mediated Activation.
Angew.Chem.Int.Ed.Engl., 51, 2012
4EPT
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BU of 4ept by Molmil
Discovery of Small Molecules that Bind to K-Ras and Inhibit Sos-mediated Activation
Descriptor: (2-hydroxyphenyl)(pyrrolidin-1-yl)methanethione, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ...
Authors:Sun, Q, Burke, J.P, Phan, J, Burns, M.C, Olejniczak, E.T, Waterson, A.G, Lee, T, Rossanese, O.W, Fesik, S.W.
Deposit date:2012-04-17
Release date:2012-05-23
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (2 Å)
Cite:Discovery of Small Molecules that Bind to K-Ras and Inhibit Sos-Mediated Activation.
Angew.Chem.Int.Ed.Engl., 51, 2012
4EPY
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BU of 4epy by Molmil
Discovery of Small Molecules that Bind to K-Ras and Inhibit Sos-mediated Activation
Descriptor: GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ...
Authors:Sun, Q, Burke, J.P, Phan, J, Burns, M.C, Olejniczak, E.T, Waterson, A.G, Lee, T, Rossanese, O.W, Fesik, S.W.
Deposit date:2012-04-17
Release date:2012-05-23
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (1.801 Å)
Cite:Discovery of Small Molecules that Bind to K-Ras and Inhibit Sos-Mediated Activation.
Angew.Chem.Int.Ed.Engl., 51, 2012
4EPR
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BU of 4epr by Molmil
Discovery of Small Molecules that Bind to K-Ras and Inhibit Sos-Mediated Activation.
Descriptor: GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION
Authors:Sun, Q, Burke, J.P, Phan, J, Burns, M.C, Olejniczak, E.T, Waterson, A.G, Lee, T, Rossanese, O.W, Fesik, S.W.
Deposit date:2012-04-17
Release date:2012-05-23
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2 Å)
Cite:Discovery of Small Molecules that Bind to K-Ras and Inhibit Sos-Mediated Activation.
Angew.Chem.Int.Ed.Engl., 51, 2012
4EPW
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BU of 4epw by Molmil
Discovery of Small Molecules that Bind to K-Ras and Inhibit Sos-mediated Activation
Descriptor: (4-hydroxypiperidin-1-yl)(1H-indol-3-yl)methanethione, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ...
Authors:Sun, Q, Burke, J.P, Phan, J, Burns, M.C, Olejniczak, E.T, Waterson, A.G, Lee, T, Rossanese, O.W, Fesik, S.W.
Deposit date:2012-04-17
Release date:2012-05-23
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Discovery of Small Molecules that Bind to K-Ras and Inhibit Sos-Mediated Activation.
Angew.Chem.Int.Ed.Engl., 51, 2012
4ZBF
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BU of 4zbf by Molmil
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
4ZBI
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BU of 4zbi by Molmil
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
7B1O
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BU of 7b1o by Molmil
Crystal structure of the indoleamine 2,3-dioxygenase 1 (IDO1) in complex with compound 22
Descriptor: 4-chloranyl-N-[(1R)-1-[(1S,5R)-3-quinolin-4-yloxy-6-bicyclo[3.1.0]hexanyl]propyl]benzamide, Indoleamine 2,3-dioxygenase 1
Authors:Lammens, A, Krapp, S, Lewis, R.T, Hamilton, M.M.
Deposit date:2020-11-25
Release date:2021-09-29
Method:X-RAY DIFFRACTION (2.58 Å)
Cite:Discovery of IACS-9779 and IACS-70465 as Potent Inhibitors Targeting Indoleamine 2,3-Dioxygenase 1 (IDO1) Apoenzyme.
J.Med.Chem., 64, 2021
7M7D
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BU of 7m7d by Molmil
Crystal structure of the indoleamine 2,3-dioxygenagse 1 (IDO1) complexed with IACS-8968
Descriptor: (5S)-6,6-dimethyl-8-[(4S)-7-(trifluoromethyl)imidazo[1,5-a]pyridin-5-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione, Indoleamine 2,3-dioxygenase 1, PROTOPORPHYRIN IX CONTAINING FE
Authors:Leonard, P.G, Cross, J.B.
Deposit date:2021-03-27
Release date:2021-09-01
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Discovery of IACS-9779 and IACS-70465 as Potent Inhibitors Targeting Indoleamine 2,3-Dioxygenase 1 (IDO1) Apoenzyme.
J.Med.Chem., 64, 2021
7M63
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BU of 7m63 by Molmil
Crystal structure of the indoleamine 2,3-dioxygenagse 1 (IDO1) complexed with IACS-70099
Descriptor: (2R)-N-(4-chlorophenyl)-2-[(1R,3S,5S,6r)-3-(5,6-difluoro-1H-benzimidazol-1-yl)bicyclo[3.1.0]hexan-6-yl]propanamide, Indoleamine 2,3-dioxygenase 1
Authors:Leonard, P.G, Cross, J.B.
Deposit date:2021-03-25
Release date:2021-09-01
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (3.1 Å)
Cite:Discovery of IACS-9779 and IACS-70465 as Potent Inhibitors Targeting Indoleamine 2,3-Dioxygenase 1 (IDO1) Apoenzyme.
J.Med.Chem., 64, 2021
6WU8
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BU of 6wu8 by Molmil
Structure of human SHP2 in complex with inhibitor IACS-13909
Descriptor: 1-[3-(2,3-dichlorophenyl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine, Tyrosine-protein phosphatase non-receptor type 11
Authors:Leonard, P.G, Joseph, S, Rodenberger, A.
Deposit date:2020-05-04
Release date:2021-03-17
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Allosteric SHP2 Inhibitor, IACS-13909, Overcomes EGFR-Dependent and EGFR-Independent Resistance Mechanisms toward Osimertinib.
Cancer Res., 80, 2020
3L0H
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BU of 3l0h by Molmil
Crystal Structure Analysis of W21A mutant of human GSTA1-1 in complex with S-hexylglutathione
Descriptor: Glutathione S-transferase A1, S-HEXYLGLUTATHIONE
Authors:Fanucchi, S, Achilonu, I.A, Adamson, R.J, Fernandes, M.A, Burke, J.P, Dirr, H.W.
Deposit date:2009-12-10
Release date:2010-01-12
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.13 Å)
Cite:Stability of the domain interface contributes towards the catalytic function at the H-site of class alpha glutathione transferase A1-1.
Biochim.Biophys.Acta, 1804, 2010
4HW2
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BU of 4hw2 by Molmil
Discovery of potent Mcl-1 inhibitors using fragment-based methods and structure-based design
Descriptor: 1,2-ETHANEDIOL, 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carboxylic acid, Induced myeloid leukemia cell differentiation protein Mcl-1, ...
Authors:Zhao, B.
Deposit date:2012-11-07
Release date:2013-01-09
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Discovery of potent myeloid cell leukemia 1 (Mcl-1) inhibitors using fragment-based methods and structure-based design.
J.Med.Chem., 56, 2013
4HW3
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BU of 4hw3 by Molmil
Discovery of potent Mcl-1 inhibitors using fragment-based methods and structure-based design
Descriptor: 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-benzothiophene-2-carboxylic acid, Induced myeloid leukemia cell differentiation protein Mcl-1
Authors:Zhao, B.
Deposit date:2012-11-07
Release date:2013-01-09
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Discovery of potent myeloid cell leukemia 1 (Mcl-1) inhibitors using fragment-based methods and structure-based design.
J.Med.Chem., 56, 2013
4HW4
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BU of 4hw4 by Molmil
Discovery of potent Mcl-1 inhibitors using fragment-based methods and structure-based design
Descriptor: Induced myeloid leukemia cell differentiation protein Mcl-1, Mcl-1 BH3 peptide
Authors:Friberg, A, Zhao, B.
Deposit date:2012-11-07
Release date:2013-01-09
Last modified:2013-03-06
Method:X-RAY DIFFRACTION (1.53 Å)
Cite:Discovery of potent myeloid cell leukemia 1 (Mcl-1) inhibitors using fragment-based methods and structure-based design.
J.Med.Chem., 56, 2013
7R7I
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BU of 7r7i by Molmil
Structure of human SHP2 in complex with compound 27
Descriptor: Tyrosine-protein phosphatase non-receptor type 11, [3-(4-amino-4-methylpiperidin-1-yl)-6-(2,3-dichlorophenyl)-5-methylpyrazin-2-yl]methanol
Authors:Leonard, P.G, Cross, J.
Deposit date:2021-06-24
Release date:2021-10-27
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.85 Å)
Cite:Discovery of 6-[(3 S ,4 S )-4-Amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(2,3-dichlorophenyl)-2-methyl-3,4-dihydropyrimidin-4-one (IACS-15414), a Potent and Orally Bioavailable SHP2 Inhibitor.
J.Med.Chem., 64, 2021
7R75
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BU of 7r75 by Molmil
Structure of human SHP2 in complex with compound 16
Descriptor: 6-(4-amino-4-methylpiperidin-1-yl)-3-(3-chlorophenyl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one, Tyrosine-protein phosphatase non-receptor type 11
Authors:Leonard, P.G, Cross, J.
Deposit date:2021-06-24
Release date:2021-10-27
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.83 Å)
Cite:Discovery of 6-[(3 S ,4 S )-4-Amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(2,3-dichlorophenyl)-2-methyl-3,4-dihydropyrimidin-4-one (IACS-15414), a Potent and Orally Bioavailable SHP2 Inhibitor.
J.Med.Chem., 64, 2021
7R7L
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BU of 7r7l by Molmil
Structure of human SHP2 in complex with compound 30
Descriptor: 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(2,3-dichlorophenyl)-2-methylpyrimidin-4(3H)-one, Tyrosine-protein phosphatase non-receptor type 11
Authors:Leonard, P.G, Cross, J.
Deposit date:2021-06-24
Release date:2021-10-27
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (3 Å)
Cite:Discovery of 6-[(3 S ,4 S )-4-Amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(2,3-dichlorophenyl)-2-methyl-3,4-dihydropyrimidin-4-one (IACS-15414), a Potent and Orally Bioavailable SHP2 Inhibitor.
J.Med.Chem., 64, 2021
7R7D
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BU of 7r7d by Molmil
Structure of human SHP2 in complex with compound 22
Descriptor: 4-[6-(4-amino-4-methylpiperidin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-3-yl]-3-chloro-N-methylpyridin-2-amine, TETRAETHYLENE GLYCOL, Tyrosine-protein phosphatase non-receptor type 11
Authors:Leonard, P.G, Cross, J.
Deposit date:2021-06-24
Release date:2021-10-27
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Discovery of 6-[(3 S ,4 S )-4-Amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(2,3-dichlorophenyl)-2-methyl-3,4-dihydropyrimidin-4-one (IACS-15414), a Potent and Orally Bioavailable SHP2 Inhibitor.
J.Med.Chem., 64, 2021

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PDB entries from 2024-03-27

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