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4O0X
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BU of 4o0x by Molmil
Back pocket flexibility provides group-II PAK selectivity for type 1 kinase inhibitors
Descriptor: 1-{[1-(4-amino-1,3,5-triazin-2-yl)-2-methyl-1H-benzimidazol-6-yl]ethynyl}cyclohexanol, Serine/threonine-protein kinase PAK 4
Authors:Rouge, L, Tam, C, Wang, W.
Deposit date:2013-12-14
Release date:2014-02-12
Last modified:2014-11-05
Method:X-RAY DIFFRACTION (2.483 Å)
Cite:Back Pocket Flexibility Provides Group II p21-Activated Kinase (PAK) Selectivity for Type I 1/2 Kinase Inhibitors.
J.Med.Chem., 57, 2014
4HVS
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BU of 4hvs by Molmil
Crystal structure of KIT kinase domain with a small molecule inhibitor, PLX647
Descriptor: 5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-N-[4-(trifluoromethyl)benzyl]pyridin-2-amine, Mast/stem cell growth factor receptor Kit
Authors:Zhang, Y, Zhang, C.
Deposit date:2012-11-06
Release date:2013-03-27
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Design and pharmacology of a highly specific dual FMS and KIT kinase inhibitor.
Proc.Natl.Acad.Sci.USA, 110, 2013
4HW7
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BU of 4hw7 by Molmil
Crystal structure of FMS kinase domain with a small molecular inhibitor, PLX647-OME
Descriptor: 5-[(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[4-(trifluoromethyl)benzyl]pyridin-2-amine, Macrophage colony-stimulating factor 1 receptor
Authors:Zhang, Y, Zhang, C.
Deposit date:2012-11-07
Release date:2013-03-27
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.9001 Å)
Cite:Design and pharmacology of a highly specific dual FMS and KIT kinase inhibitor.
Proc.Natl.Acad.Sci.USA, 110, 2013
3ET2
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BU of 3et2 by Molmil
Structure of PPARdelta with 3-[5-Methoxy-1-(4-methoxy-benzenesulfonyl)-1H-indol-3-yl]-propionic acid
Descriptor: 1-BUTANOL, 3-{5-methoxy-1-[(4-methoxyphenyl)sulfonyl]-1H-indol-3-yl}propanoic acid, Peroxisome proliferator-activated receptor delta
Authors:Zhang, K.Y.J, Wang, W.
Deposit date:2008-10-06
Release date:2009-02-17
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2.24 Å)
Cite:Scaffold-based discovery of indeglitazar, a PPAR pan-active anti-diabetic agent
Proc.Natl.Acad.Sci.USA, 106, 2009
3ET0
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BU of 3et0 by Molmil
Structure of PPARgamma with 3-(5-Methoxy-1H-indol-3-yl)-propionic acid
Descriptor: 3-(5-methoxy-1H-indol-3-yl)propanoic acid, Peroxisome proliferator-activated receptor gamma, alpha-D-glucopyranose
Authors:Zhang, K.Y.J, Wang, W.
Deposit date:2008-10-06
Release date:2009-02-17
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Scaffold-based discovery of indeglitazar, a PPAR pan-active anti-diabetic agent
Proc.Natl.Acad.Sci.USA, 106, 2009
3ET1
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BU of 3et1 by Molmil
Structure of PPARalpha with 3-[5-Methoxy-1-(4-methoxy-benzenesulfonyl)-1H-indol-3-yl]-propionic acid
Descriptor: 3-{5-methoxy-1-[(4-methoxyphenyl)sulfonyl]-1H-indol-3-yl}propanoic acid, Peroxisome proliferator-activated receptor alpha, Steroid receptor coactivator 1
Authors:Zhang, K.Y.J, Wang, W.
Deposit date:2008-10-06
Release date:2009-02-17
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Scaffold-based discovery of indeglitazar, a PPAR pan-active anti-diabetic agent
Proc.Natl.Acad.Sci.USA, 106, 2009
3ET3
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BU of 3et3 by Molmil
Structure of PPARgamma with 3-[5-Methoxy-1-(4-methoxy-benzenesulfonyl)-1H-indol-3-yl]-propionic acid
Descriptor: 3-{5-methoxy-1-[(4-methoxyphenyl)sulfonyl]-1H-indol-3-yl}propanoic acid, Peroxisome proliferator-activated receptor gamma, Steroid receptor coactivator 1
Authors:Zhang, K.Y.J, Wang, W.
Deposit date:2008-10-06
Release date:2009-02-17
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Scaffold-based discovery of indeglitazar, a PPAR pan-active anti-diabetic agent
Proc.Natl.Acad.Sci.USA, 106, 2009
5DFP
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BU of 5dfp by Molmil
Crystal structure of PAK1 in complex with an inhibitor compound FRAX1036
Descriptor: 6-[2-chloro-4-(6-methylpyrazin-2-yl)phenyl]-8-ethyl-2-{[2-(1-methylpiperidin-4-yl)ethyl]amino}pyrido[2,3-d]pyrimidin-7(8H)-one, DIMETHYL SULFOXIDE, Serine/threonine-protein kinase PAK 1
Authors:Maksimoska, J, Marmorstein, R, Wang, W.
Deposit date:2015-08-27
Release date:2016-01-27
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Design of Selective PAK1 Inhibitor G-5555: Improving Properties by Employing an Unorthodox Low-pK a Polar Moiety.
Acs Med.Chem.Lett., 6, 2015
5IME
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BU of 5ime by Molmil
Crystal structure of P21-activated kinase 1 (PAK1) in complex with compound 9
Descriptor: 8-(3-aminopropyl)-6-[2-chloro-4-(3-methyl-2-oxopyrazin-1(2H)-yl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7(8H)-one, Serine/threonine-protein kinase PAK 1
Authors:Li, D, Wang, W.
Deposit date:2016-03-06
Release date:2016-05-25
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.217 Å)
Cite:Chemically Diverse Group I p21-Activated Kinase (PAK) Inhibitors Impart Acute Cardiovascular Toxicity with a Narrow Therapeutic Window.
J.Med.Chem., 59, 2016
4G3D
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BU of 4g3d by Molmil
Crystal structure of human NF-kappaB inducing kinase (NIK)
Descriptor: MAGNESIUM ION, NF-kappa-beta-inducing kinase
Authors:Hymowitz, S.G, de Leon-Boenig, G.
Deposit date:2012-07-13
Release date:2012-08-15
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:The crystal structure of the catalytic domain of the NF-kappaB inducing kinase reveals a narrow but flexible active site.
Structure, 20, 2012
4G3C
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BU of 4g3c by Molmil
Crystal structure of apo murine Nf-kappaB inducing kinase (NIK)
Descriptor: NF-kappa-beta-inducing kinase, SULFATE ION
Authors:Hymowitz, S.G, de Leon-Boenig, G.
Deposit date:2012-07-13
Release date:2012-08-08
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:The crystal structure of the catalytic domain of the NF-kappaB inducing kinase reveals a narrow but flexible active site.
Structure, 20, 2012
4G3G
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BU of 4g3g by Molmil
Crystal structure of murine NF-kappaB inducing kinase (NIK) V408L bound to a 2-(aminothiazolyl)phenol (cmp3)
Descriptor: 4-fluoro-2-{[4-(pyridin-4-yl)-1,3-thiazol-2-yl]amino}phenol, NF-kappa-beta-inducing kinase
Authors:Hymowitz, S.
Deposit date:2012-07-13
Release date:2012-08-08
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:The crystal structure of the catalytic domain of the NF-kappaB inducing kinase reveals a narrow but flexible active site.
Structure, 20, 2012
4G3E
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BU of 4g3e by Molmil
Crystal structure of murine NF-kappaB inducing kinase (NIK) bound to a 6-alkynylindoline (cmp1)
Descriptor: (2R)-4-[1-(2-amino-5-chloropyrimidin-4-yl)-2,3-dihydro-1H-indol-6-yl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol, NF-kappa-beta-inducing kinase, SULFATE ION
Authors:Hymowitz, S.G, de Leon-Boenig, G.
Deposit date:2012-07-13
Release date:2012-08-15
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:The crystal structure of the catalytic domain of the NF-kappaB inducing kinase reveals a narrow but flexible active site.
Structure, 20, 2012
4G3F
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BU of 4g3f by Molmil
Crystal structure of murine NF-kappaB inducing kinase (NIK) bound to a 2-(aminothiazoly)phenol (cmp2)
Descriptor: 3-{2-[(5-fluoro-2-hydroxyphenyl)amino]-1,3-thiazol-4-yl}benzonitrile, NF-kappa-beta-inducing kinase
Authors:Hymowitz, S.G, de Leon-Boenig, G.
Deposit date:2012-07-13
Release date:2012-08-08
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.642 Å)
Cite:The crystal structure of the catalytic domain of the NF-kappaB inducing kinase reveals a narrow but flexible active site.
Structure, 20, 2012
4LVG
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BU of 4lvg by Molmil
Fragment-based Identification of Amides Derived From trans-2-(Pyridin-3-yl)cyclopropanecarboxylic Acid as Potent Inhibitors of Human Nicotinamide Phosphoribosyltransferase (NAMPT)
Descriptor: (1S,2S)-N-[4-(phenylsulfonyl)phenyl]-2-(pyridin-3-yl)cyclopropanecarboxamide, 1,2-ETHANEDIOL, Nicotinamide phosphoribosyltransferase, ...
Authors:Giannetti, A.M, Zheng, X, Skelton, N, Wang, W, Bravo, B, Feng, Y, Gunzner-Toste, J, Ho, Y, Hua, R, Wang, C, Zhao, Q, Liederer, B.M, Liu, Y, O'Brien, T, Oeh, J, Sampath, D, Shen, Y, Wang, L, Wu, H, Xiao, Y, Yuen, P, Zak, M, Zhao, G, Dragovich, P.S.
Deposit date:2013-07-26
Release date:2013-09-25
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.702 Å)
Cite:Identification of amides derived from 1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid as potent inhibitors of human nicotinamide phosphoribosyltransferase (NAMPT).
Bioorg.Med.Chem.Lett., 23, 2013
4M6P
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BU of 4m6p by Molmil
Identification of Amides Derived From 1H-Pyrazolo[3,4-b]pyridine-5-carboxylic Acid as Potent Inhibitors of Human Nicotinamide Phosphoribosyltransferase (NAMPT)
Descriptor: N-[4-(phenylsulfonyl)benzyl]-2H-pyrazolo[3,4-b]pyridine-5-carboxamide, Nicotinamide phosphoribosyltransferase, PHOSPHATE ION
Authors:Giannetti, A.M, Zheng, X, Skelton, N, Wang, W, Bravo, B, Feng, Y, Gunzner-Toste, J, Ho, Y, Hua, R, Wang, C, Zhao, Q, Liederer, B.M, Liu, Y, O'Brien, T, Oeh, J, Sampath, D, Shen, Y, Wang, L, Wu, H, Xiao, Y, Yuen, P, Zak, M, Zhao, G, Dragovich, P.S.
Deposit date:2013-08-10
Release date:2013-09-25
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Identification of amides derived from 1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid as potent inhibitors of human nicotinamide phosphoribosyltransferase (NAMPT).
Bioorg.Med.Chem.Lett., 23, 2013
4M6Q
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BU of 4m6q by Molmil
Identification of Amides Derived From 1H-Pyrazolo[3,4-b]pyridine-5-carboxylic Acid as Potent Inhibitors of Human Nicotinamide Phosphoribosyltransferase (NAMPT)
Descriptor: 1-(5-O-phosphono-beta-D-ribofuranosyl)-N-(4-{[3-(trifluoromethyl)phenyl]sulfonyl}benzyl)-1H-pyrazolo[3,4-b]pyridine-5-carboxamide, Nicotinamide phosphoribosyltransferase, PHOSPHATE ION, ...
Authors:Giannetti, A.M, Zheng, X, Skelton, N, Wang, W, Bravo, B, Feng, Y, Gunzner-Toste, J, Ho, Y, Hua, R, Wang, C, Zhao, Q, Liederer, B.M, Liu, Y, O'Brien, T, Oeh, J, Sampath, D, Shen, Y, Wang, L, Wu, H, Xiao, Y, Yuen, P, Zak, M, Zhao, G, Dragovich, P.S.
Deposit date:2013-08-10
Release date:2013-09-25
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.406 Å)
Cite:Identification of amides derived from 1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid as potent inhibitors of human nicotinamide phosphoribosyltransferase (NAMPT).
Bioorg.Med.Chem.Lett., 23, 2013
4LVD
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BU of 4lvd by Molmil
Fragment-based Identification of Amides Derived From trans-2-(Pyridin-3-yl)cyclopropanecarboxylic Acid as Potent Inhibitors of Human Nicotinamide Phosphoribosyltransferase (NAMPT)
Descriptor: 1,2-ETHANEDIOL, N-(4-nitrophenyl)cyclopropanecarboxamide, Nicotinamide phosphoribosyltransferase, ...
Authors:Giannetti, A.M, Zheng, X, Skelton, N, Wang, W, Bravo, B, Feng, Y, Gunzner-Toste, J, Ho, Y, Hua, R, Wang, C, Zhao, Q, Liederer, B.M, Liu, Y, O'Brien, T, Oeh, J, Sampath, D, Shen, Y, Wang, L, Wu, H, Xiao, Y, Yuen, P, Zak, M, Zhao, G, Dragovich, P.S.
Deposit date:2013-07-26
Release date:2013-09-25
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Identification of amides derived from 1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid as potent inhibitors of human nicotinamide phosphoribosyltransferase (NAMPT).
Bioorg.Med.Chem.Lett., 23, 2013
4LVB
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BU of 4lvb by Molmil
Fragment-based Identification of Amides Derived From trans-2-(Pyridin-3-yl)cyclopropanecarboxylic Acid as Potent Inhibitors of Human Nicotinamide Phosphoribosyltransferase (NAMPT)
Descriptor: 1,2-ETHANEDIOL, N-[4-(acetylamino)phenyl]cyclopropanecarboxamide, Nicotinamide phosphoribosyltransferase, ...
Authors:Giannetti, A.M, Zheng, X, Skelton, N, Wang, W, Bravo, B, Feng, Y, Gunzner-Toste, J, Ho, Y, Hua, R, Wang, C, Zhao, Q, Liederer, B.M, Liu, Y, O'Brien, T, Oeh, J, Sampath, D, Shen, Y, Wang, L, Wu, H, Xiao, Y, Yuen, P, Zak, M, Zhao, G, Dragovich, P.S.
Deposit date:2013-07-26
Release date:2013-09-25
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.836 Å)
Cite:Identification of amides derived from 1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid as potent inhibitors of human nicotinamide phosphoribosyltransferase (NAMPT).
Bioorg.Med.Chem.Lett., 23, 2013
4LV9
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BU of 4lv9 by Molmil
Fragment-based Identification of Amides Derived From trans-2-(Pyridin-3-yl)cyclopropanecarboxylic Acid as Potent Inhibitors of Human Nicotinamide Phosphoribosyltransferase (NAMPT)
Descriptor: 1,2-ETHANEDIOL, 7-chloro-3-methyl-2H-1,2,4-benzothiadiazine 1,1-dioxide, Nicotinamide phosphoribosyltransferase, ...
Authors:Giannetti, A.M, Zheng, X, Skelton, N, Wang, W, Bravo, B, Feng, Y, Gunzner-Toste, J, Ho, Y, Hua, R, Wang, C, Zhao, Q, Liederer, B.M, Liu, Y, O'Brien, T, Oeh, J, Sampath, D, Shen, Y, Wang, L, Wu, H, Xiao, Y, Yuen, P, Zak, M, Zhao, G, Dragovich, P.S.
Deposit date:2013-07-26
Release date:2013-09-25
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.807 Å)
Cite:Identification of amides derived from 1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid as potent inhibitors of human nicotinamide phosphoribosyltransferase (NAMPT).
Bioorg.Med.Chem.Lett., 23, 2013
4LVF
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BU of 4lvf by Molmil
Fragment-based Identification of Amides Derived From trans-2-(Pyridin-3-yl)cyclopropanecarboxylic Acid as Potent Inhibitors of Human Nicotinamide Phosphoribosyltransferase (NAMPT)
Descriptor: (1S,2S)-2-phenyl-N-(pyridin-4-yl)cyclopropanecarboxamide, 1,2-ETHANEDIOL, Nicotinamide phosphoribosyltransferase, ...
Authors:Giannetti, A.M, Zheng, X, Skelton, N, Wang, W, Bravo, B, Feng, Y, Gunzner-Toste, J, Ho, Y, Hua, R, Wang, C, Zhao, Q, Liederer, B.M, Liu, Y, O'Brien, T, Oeh, J, Sampath, D, Shen, Y, Wang, L, Wu, H, Xiao, Y, Yuen, P, Zak, M, Zhao, G, Dragovich, P.S.
Deposit date:2013-07-26
Release date:2013-09-25
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Identification of amides derived from 1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid as potent inhibitors of human nicotinamide phosphoribosyltransferase (NAMPT).
Bioorg.Med.Chem.Lett., 23, 2013
4LVA
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BU of 4lva by Molmil
Fragment-based Identification of Amides Derived From trans-2-(Pyridin-3-yl)cyclopropanecarboxylic Acid as Potent Inhibitors of Human Nicotinamide Phosphoribosyltransferase (NAMPT)
Descriptor: 1,2-ETHANEDIOL, N-(4-{[4-(pyrrolidin-1-yl)piperidin-1-yl]sulfonyl}benzyl)-2H-pyrido[4,3-e][1,2,4]thiadiazin-3-amine 1,1-dioxide, Nicotinamide phosphoribosyltransferase, ...
Authors:Giannetti, A.M, Zheng, X, Skelton, N, Wang, W, Bravo, B, Feng, Y, Gunzner-Toste, J, Ho, Y, Hua, R, Wang, C, Zhao, Q, Liederer, B.M, Liu, Y, O'Brien, T, Oeh, J, Sampath, D, Shen, Y, Wang, L, Wu, H, Xiao, Y, Yuen, P, Zak, M, Zhao, G, Dragovich, P.S.
Deposit date:2013-07-26
Release date:2013-09-25
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Identification of amides derived from 1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid as potent inhibitors of human nicotinamide phosphoribosyltransferase (NAMPT).
Bioorg.Med.Chem.Lett., 23, 2013
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