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1NMK
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BU of 1nmk by Molmil
The Sanglifehrin-Cyclophilin Interaction: Degradation Work, Synthetic Macrocyclic Analogues, X-ray Crystal Structure and Binding Data
Descriptor: (13E,15E)-(3S,6S,9R,10R,11S,12S,18S,21S)-10,12-DIHYDROXY-3-(3-HYDROXYBEN-ZYL)-18-((E)-3-HYDROXY-1-METHYLPROPENYL)-6-ISOPROPYL-11-METHYL-9-(3-OXO-BUTYL)-19-OXA-1,4,7,25-TETRAAZA-BICYCLO[19.3.1]PENTACOSA-13,15-DIENE-2,5,8,20-TETRAONE, Peptidyl-prolyl cis-trans isomerase A
Authors:Kallen, J, Sedrani, R, Wagner, J.
Deposit date:2003-01-10
Release date:2003-04-01
Last modified:2023-08-16
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Sanglifehrin-Cyclophilin Interaction: Degradation Work, Synthetic Macrocyclic Analogues, X-ray Crystal Structure and Binding Data
J.Am.Chem.Soc., 125, 2003
1YND
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BU of 1ynd by Molmil
Structure of human cyclophilin A in complex with the novel immunosuppressant sanglifehrin A at 1.6A resolution
Descriptor: Peptidyl-prolyl cis-trans isomerase A, SANGLIFEHRIN A
Authors:Kallen, J, Sedrani, R, Zenke, G, Wagner, J.
Deposit date:2005-01-24
Release date:2005-04-05
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Structure of human cyclophilin A in complex with the novel immunosuppressant sanglifehrin A at 1.6 A resolution.
J.Biol.Chem., 280, 2005
6RAV
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BU of 6rav by Molmil
Complement factor B protease domain in complex with the reversible inhibitor 4-((2S,4S)-4-ethoxy-1-((5-methoxy-7-methyl-1H-indol-4-yl)methyl)piperidin-2-yl)benzoic acid
Descriptor: 4-[(2~{S},4~{S})-4-ethoxy-1-[(5-methoxy-7-methyl-1~{H}-indol-4-yl)methyl]piperidin-2-yl]benzoic acid, Complement factor B, SULFATE ION, ...
Authors:Adams, C.M, Sellner, H, Ehara, T, Mac Sweeney, A, Crowley, M, Anderson, K, Karki, R, Mainolfi, N, Valeur, E, Sirockin, F, Gerhartz, B, Erbel, P, Hughes, N, Smith, T.M, Cumin, F, Argikar, U, Mogi, M, Sedrani, R, Wiesmann, C, Jaffee, B, Maibaum, J, Flohr, S, Harrison, R, Eder, J.
Deposit date:2019-04-08
Release date:2019-04-17
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Small-molecule factor B inhibitor for the treatment of complement-mediated diseases.
Proc.Natl.Acad.Sci.USA, 116, 2019
6QSW
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BU of 6qsw by Molmil
Complement factor B protease domain in complex with the reversible inhibitor N-(2-bromo-4-methylnaphthalen-1-yl)-4,5-dihydro-1H-imidazol-2-amine.
Descriptor: Complement factor B, SULFATE ION, ~{N}-(2-bromanyl-4-methyl-naphthalen-1-yl)-4,5-dihydro-1~{H}-imidazol-2-amine
Authors:Adams, C.M, Sellner, H, Ehara, T, Mac Sweeney, A, Crowley, M, Anderson, K, Karki, R, Mainolfi, N, Valeur, E, Sirockin, F, Gerhartz, B, Erbel, P, Hughes, N, Smith, T.M, Cumin, F, Argikar, U, Mogi, M, Sedrani, R, Wiesmann, C, Jaffee, B, Maibaum, J, Flohr, S, Harrison, R, Eder, J.
Deposit date:2019-02-22
Release date:2019-03-27
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.64 Å)
Cite:Small-molecule factor B inhibitor for the treatment of complement-mediated diseases.
Proc.Natl.Acad.Sci.USA, 116, 2019
6QSX
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BU of 6qsx by Molmil
Complement factor B protease domain in complex with the reversible inhibitor ((2S,4S)-1-((5,7-dimethyl-1H-indol-4-yl)methyl)-4-methoxypiperidin-2-yl)methanol.
Descriptor: Complement factor B, SULFATE ION, ZINC ION, ...
Authors:Adams, C.M, Sellner, H, Ehara, T, Mac Sweeney, A, Crowley, M, Anderson, K, Karki, R, Mainolfi, N, Valeur, E, Sirockin, F, Gerhartz, B, Erbel, P, Hughes, N, Smith, T.M, Cumin, F, Argikar, U, Mogi, M, Sedrani, R, Wiesmann, C, Jaffee, B, Maibaum, J, Flohr, S, Harrison, R, Eder, J.
Deposit date:2019-02-22
Release date:2019-03-27
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.77 Å)
Cite:Small-molecule factor B inhibitor for the treatment of complement-mediated diseases.
Proc.Natl.Acad.Sci.USA, 116, 2019
4A5S
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BU of 4a5s by Molmil
CRYSTAL STRUCTURE OF HUMAN DPP4 IN COMPLEX WITH A NOVAL HETEROCYCLIC DPP4 INHIBITOR
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 6-[(3S)-3-AMINOPIPERIDIN-1-YL]-5-BENZYL-4-OXO-3-(QUINOLIN-4-YLMETHYL)-4,5-DIHYDRO-3H-PYRROLO[3,2-D]PYRIMIDINE-7-CARBONITRILE, DIPEPTIDYL PEPTIDASE 4 SOLUBLE FORM, ...
Authors:Ostermann, N, Kroemer, M, Zink, F, Gerhartz, B, Sutton, J.M, Clark, D.E, Dunsdon, S.J, Fenton, G, Fillmore, A, Harris, N.V, Higgs, C, Hurley, C.A, Krintel, S.L, MacKenzie, R.E, Duttaroy, A, Gangl, E, Maniara, W, Sedrani, R, Namoto, K, Sirockin, F, Trappe, J, Hassiepen, U, Baeschlin, D.K.
Deposit date:2011-10-28
Release date:2012-02-08
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (1.62 Å)
Cite:Novel Heterocyclic Dpp-4 Inhibitors for the Treatment of Type 2 Diabetes.
Bioorg.Med.Chem.Lett., 22, 2012
6T8W
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BU of 6t8w by Molmil
Complement factor B in complex with (-)-4-(1-((5,7-Dimethyl-1H-indol-4-yl)methyl)piperidin-2-yl)benzoic acid
Descriptor: 5,7-dimethyl-4-[[(2~{S})-2-phenylpiperidin-1-yl]methyl]-1~{H}-indole, Complement factor B, SULFATE ION, ...
Authors:Mainolfi, N, Ehara, T, Karki, R.G, Anderson, K, Sweeney, A.M, Wiesmann, C, Adams, C, Mainolfi, N, Liao, S.M, Argikar, U.A, Jendza, K, Zhang, C, Powers, J, Klosowski, D.W, Crowley, M, Kawanami, T, Ding, J, April, M, Forster, C, Wu, M.S, Capparelli, M, Ramqaj, R, Solovay, C, Cumin, F, Smith, T.M, Ferrara, L, Lee, W, Long, D, Prentiss, M, Erkenez, A.D, Yang, L, Fang, L, Sellner, H, Sirockin, F, Valeur, E, Erbel, P, Ramage, P, Gerhartz, B, Schubart, A, Flohr, S, Gradoux, N, Feifel, R, Vogg, B, Wiesmann, C, Maibaum, J, Eder, J, Sedrani, R, Harrison, R.A, Mogi, M, Jaffee, B.D, Adams, C.M.
Deposit date:2019-10-25
Release date:2020-03-04
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Discovery of 4-((2S,4S)-4-Ethoxy-1-((5-methoxy-7-methyl-1H-indol-4-yl)methyl)piperidin-2-yl)benzoic Acid (LNP023), a Factor B Inhibitor Specifically Designed To Be Applicable to Treating a Diverse Array of Complement Mediated Diseases.
J.Med.Chem., 63, 2020
6T8U
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BU of 6t8u by Molmil
Complement factor B in complex with 5-Bromo-3-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-7-methyl-1H-indol-4-amine
Descriptor: 5-bromanyl-3-chloranyl-~{N}-(1~{H}-imidazol-2-yl)-7-methyl-1~{H}-indol-4-amine, Complement factor B, SULFATE ION
Authors:Mainolfi, N, Ehara, T, Karki, R.G, Anderson, K, Mac Sweeney, A, Wiesmann, C, Adams, C, Liao, S.-M, Argikar, U.A, Jendza, K, Zhang, C, Powers, J, Klosowski, D.W, Crowley, M, Kawanami, T, Ding, J, April, M, Forster, C, Serrano-Wu, M, Capparelli, M, Ramqaj, R, Solovay, C, Cumin, F, Smith, T.M, Ferrara, L, Lee, W, Long, D, Prentiss, M, De Erkenez, A, Yang, L, Fang, L, Sellner, H, Sirockin, F, Valeur, E, Erbel, P, Ramage, P, Gerhartz, B, Schubart, A, Flohr, S, Gradoux, N, Feifel, R, Vogg, B, Maibaum, J, Eder, J, Sedrani, R, Harrison, R.A, Mogi, M, Jaffee, B.D, Adams, C.M.
Deposit date:2019-10-25
Release date:2020-03-04
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.84 Å)
Cite:Discovery of 4-((2S,4S)-4-Ethoxy-1-((5-methoxy-7-methyl-1H-indol-4-yl)methyl)piperidin-2-yl)benzoic Acid (LNP023), a Factor B Inhibitor Specifically Designed To Be Applicable to Treating a Diverse Array of Complement Mediated Diseases.
J.Med.Chem., 63, 2020
6T8V
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BU of 6t8v by Molmil
Complement factor B in complex with (S)-5,7-Dimethyl-4-((2-phenylpiperidin-1-yl)methyl)-1H-indole
Descriptor: 4-[(2~{S})-1-[(5,7-dimethyl-1~{H}-indol-4-yl)methyl]piperidin-2-yl]benzoic acid, Complement factor B, SULFATE ION, ...
Authors:Mainolfi, N, Ehara, T, Karki, R.G, Anderson, K, Mac Sweeney, A, Wiesmann, C, Adams, C, Mainolfi, N, Liao, S.-M, Argikar, U.A, Jendza, K, Zhang, C, Powers, J, Klosowski, D.W, Crowley, M, Kawanami, T, Ding, J, April, M, Forster, C, Serrano-Wu, M, Capparelli, M, Ramqaj, R, Solovay, C, Cumin, F, Smith, T.M, Ferrara, L, Lee, W, Long, D, Prentiss, M, De Erkenez, A, Yang, L, Fang, L, Sellner, H, Sirockin, F, Valeur, E, Erbel, P, Ramage, P, Gerhartz, B, Schubart, A, Flohr, S, Gradoux, N, Feifel, R, Vogg, B, Wiesmann, C, Maibaum, J, Eder, J, Sedrani, R, Harrison, R.A, Mogi, M, Jaffee, B.D, Adams, C.M.
Deposit date:2019-10-25
Release date:2020-03-04
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.29 Å)
Cite:Discovery of 4-((2S,4S)-4-Ethoxy-1-((5-methoxy-7-methyl-1H-indol-4-yl)methyl)piperidin-2-yl)benzoic Acid (LNP023), a Factor B Inhibitor Specifically Designed To Be Applicable to Treating a Diverse Array of Complement Mediated Diseases.
J.Med.Chem., 63, 2020
5JOG
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BU of 5jog by Molmil
CRYSTAL STRUCTURE OF CSN5(2-257) IN COMPLEX WITH CNS5i-3
Descriptor: 3-(difluoromethyl)-N-{6-[(5S,6S)-6-hydroxy-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-5-yl][1,1'-biphenyl]-3-yl}-1-(propan-2-yl)-1H-pyrazole-5-carboxamide, COP9 signalosome complex subunit 5, ZINC ION
Authors:Renatus, M, Wiesmann, C.
Deposit date:2016-05-02
Release date:2016-11-02
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.46 Å)
Cite:Targeted inhibition of the COP9 signalosome for treatment of cancer.
Nat Commun, 7, 2016
5JOH
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BU of 5joh by Molmil
CRYSTAL STRUCTURE OF CSN5(2-257) IN COMPLEX WITH CNS5i-1b
Descriptor: (4S)-2-METHYL-2,4-PENTANEDIOL, 2'-chloro-6-[(5S,6S)-6-hydroxy-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-5-yl][1,1'-biphenyl]-3-carbonitrile, COP9 signalosome complex subunit 5, ...
Authors:Renatus, M, Wiesmann, C.
Deposit date:2016-05-02
Release date:2016-11-02
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.99 Å)
Cite:Targeted inhibition of the COP9 signalosome for treatment of cancer.
Nat Commun, 7, 2016
3IW4
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BU of 3iw4 by Molmil
Crystal structure of PKC alpha in complex with NVP-AEB071
Descriptor: 3-(1H-indol-3-yl)-4-[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]-1H-pyrrole-2,5-dione, Protein kinase C alpha type
Authors:Stark, W, Rummel, G, Strauss, A, Cowan-Jacob, S.W.
Deposit date:2009-09-02
Release date:2009-11-03
Last modified:2021-11-10
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Discovery of 3-(1H-indol-3-yl)-4-[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]pyrrole-2,5-dione (AEB071), a potent and selective inhibitor of protein kinase C isotypes
J.Med.Chem., 52, 2009
7R0N
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BU of 7r0n by Molmil
KRasG12C in complex with GDP and compound 2
Descriptor: GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ...
Authors:Ostermann, N.
Deposit date:2022-02-02
Release date:2022-04-27
Last modified:2022-06-15
Method:X-RAY DIFFRACTION (1.2 Å)
Cite:Discovery, Preclinical Characterization, and Early Clinical Activity of JDQ443, a Structurally Novel, Potent, and Selective Covalent Oral Inhibitor of KRASG12C.
Cancer Discov, 12, 2022
7R0M
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BU of 7r0m by Molmil
KRasG12C in complex with GDP and JDQ443
Descriptor: 1-[6-[4-(5-chloranyl-6-methyl-1~{H}-indazol-4-yl)-5-methyl-3-(1-methylindazol-5-yl)pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]propan-1-one, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ...
Authors:Ostermann, N.
Deposit date:2022-02-02
Release date:2022-04-27
Last modified:2022-06-15
Method:X-RAY DIFFRACTION (1.611 Å)
Cite:Discovery, Preclinical Characterization, and Early Clinical Activity of JDQ443, a Structurally Novel, Potent, and Selective Covalent Oral Inhibitor of KRASG12C.
Cancer Discov, 12, 2022
7R0Q
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BU of 7r0q by Molmil
KRasG12C in complex with GDP and compound 3
Descriptor: GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ...
Authors:Ostermann, N.
Deposit date:2022-02-02
Release date:2022-04-27
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Discovery, Preclinical Characterization, and Early Clinical Activity of JDQ443, a Structurally Novel, Potent, and Selective Covalent Oral Inhibitor of KRASG12C.
Cancer Discov, 12, 2022
6T7P
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BU of 6t7p by Molmil
human plasmakallikrein protease domain in complex with active site directed inhibitor
Descriptor: (2~{S},4~{R})-1-[[(3~{S})-3-azanyl-2,3-dihydro-1-benzofuran-6-yl]carbonyl]-~{N}-(3-chlorophenyl)-4-phenyl-pyrrolidine-2-carboxamide, DIMETHYL SULFOXIDE, GLUTATHIONE, ...
Authors:Renatus, M.
Deposit date:2019-10-22
Release date:2020-07-08
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.416 Å)
Cite:Structure-Based Design and Preclinical Characterization of Selective and Orally Bioavailable Factor XIa Inhibitors: Demonstrating the Power of an Integrated S1 Protease Family Approach.
J.Med.Chem., 63, 2020
6TS5
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BU of 6ts5 by Molmil
Coagulation factor XI protease domain in complex with active site inhibitor
Descriptor: 2-[2-[3-[(3~{S})-3-azanyl-2,3-dihydro-1-benzofuran-5-yl]-5-propan-2-yl-phenyl]ethoxy]-3-methoxy-benzoic acid, Coagulation factor XI, DIMETHYL SULFOXIDE, ...
Authors:Renatus, M, Schiering, N.
Deposit date:2019-12-20
Release date:2020-07-08
Last modified:2020-08-26
Method:X-RAY DIFFRACTION (1.29 Å)
Cite:Structure-Based Design and Preclinical Characterization of Selective and Orally Bioavailable Factor XIa Inhibitors: Demonstrating the Power of an Integrated S1 Protease Family Approach.
J.Med.Chem., 63, 2020
6TS6
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BU of 6ts6 by Molmil
Coagulation factor XI protease domain in complex with active site inhibitor
Descriptor: 2-[2-[[3-[(3~{S})-3-azanyl-2,3-dihydro-1-benzofuran-5-yl]-5-(2-cyanopropan-2-yl)phenyl]methoxy]phenyl]ethanoic acid, Coagulation factor XI, DIMETHYL SULFOXIDE, ...
Authors:Renatus, M, Schiering, N.
Deposit date:2019-12-20
Release date:2020-07-08
Last modified:2020-08-26
Method:X-RAY DIFFRACTION (1.33 Å)
Cite:Structure-Based Design and Preclinical Characterization of Selective and Orally Bioavailable Factor XIa Inhibitors: Demonstrating the Power of an Integrated S1 Protease Family Approach.
J.Med.Chem., 63, 2020
6TS4
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BU of 6ts4 by Molmil
Coagulation factor XI protease domain in complex with active site inhibitor
Descriptor: 2-[2-[[3-[3-(aminomethyl)phenyl]phenyl]carbonylamino]phenyl]ethanoic acid, Coagulation factor XI, DIMETHYL SULFOXIDE, ...
Authors:Renatus, M, Schiering, N.
Deposit date:2019-12-19
Release date:2020-07-08
Last modified:2020-08-26
Method:X-RAY DIFFRACTION (1.17 Å)
Cite:Structure-Based Design and Preclinical Characterization of Selective and Orally Bioavailable Factor XIa Inhibitors: Demonstrating the Power of an Integrated S1 Protease Family Approach.
J.Med.Chem., 63, 2020
6TS7
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BU of 6ts7 by Molmil
Coagulation factor XI protease domain in complex with active site inhibitor
Descriptor: 2-[2-[[3-(1,2,3,4-tetrahydroisoquinolin-7-yl)phenyl]methoxy]phenyl]ethanoic acid, Coagulation factor XI
Authors:Renatus, M, Schiering, N.
Deposit date:2019-12-20
Release date:2020-07-08
Last modified:2020-08-26
Method:X-RAY DIFFRACTION (2.63 Å)
Cite:Structure-Based Design and Preclinical Characterization of Selective and Orally Bioavailable Factor XIa Inhibitors: Demonstrating the Power of an Integrated S1 Protease Family Approach.
J.Med.Chem., 63, 2020
6USY
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BU of 6usy by Molmil
COAGULATION FACTOR XI CATALYTIC DOMAIN (C123S) IN COMPLEX WITH NVP-XIV936
Descriptor: 1-[(2S)-2-{3-[(3S)-3-amino-2,3-dihydro-1-benzofuran-5-yl]-5-(propan-2-yl)phenyl}-2-hydroxyethyl]-1H-indole-7-carboxylic acid, Coagulation factor XIa light chain
Authors:Weihofen, W.A, Clark, K, Nunes, S.
Deposit date:2019-10-28
Release date:2020-07-01
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.26 Å)
Cite:Structure-Based Design and Preclinical Characterization of Selective and Orally Bioavailable Factor XIa Inhibitors: Demonstrating the Power of an Integrated S1 Protease Family Approach.
J.Med.Chem., 63, 2020
4DH0
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BU of 4dh0 by Molmil
X-ray Crystal Structure of 28-O-Methylrapamycin complexed with FKBP12: Is the Cyclohexyl Moiety Part of the Effector Domain of Rapamycin?
Descriptor: 28-O-Methylrapamycin, Peptidyl-prolyl cis-trans isomerase FKBP1A
Authors:Kallen, J.
Deposit date:2012-01-27
Release date:2012-02-15
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:X-ray Crystal Structure of 28-O-Methylrapamycin complexed with FKBP12: Is the Cyclohexyl Moiety Part of the Effector Domain of Rapamycin?
J.Am.Chem.Soc., 118, 1996
4N8E
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BU of 4n8e by Molmil
DPP4 complexed with compound 12a
Descriptor: 1-[cis-4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]piperidin-2-one, 2-acetamido-2-deoxy-beta-D-glucopyranose, Dipeptidyl peptidase 4, ...
Authors:Ostermann, N, Zink, F, Kroemer, M.
Deposit date:2013-10-17
Release date:2014-02-12
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Discovery of C-(1-aryl-cyclohexyl)-methylamines as selective, orally available inhibitors of dipeptidyl peptidase IV.
Bioorg.Med.Chem.Lett., 24, 2014
4N8D
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BU of 4n8d by Molmil
DPP4 complexed with syn-7aa
Descriptor: 1-(cis-1-phenyl-4-{[(2E)-3-phenylprop-2-en-1-yl]oxy}cyclohexyl)methanamine, 2-acetamido-2-deoxy-beta-D-glucopyranose, Dipeptidyl peptidase 4, ...
Authors:Ostermann, N, Zink, F, Kroemer, M.
Deposit date:2013-10-17
Release date:2014-02-12
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Discovery of C-(1-aryl-cyclohexyl)-methylamines as selective, orally available inhibitors of dipeptidyl peptidase IV.
Bioorg.Med.Chem.Lett., 24, 2014
4GJB
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BU of 4gjb by Molmil
Crystal structure of renin in complex with NVP-BBV031 (compound 6)
Descriptor: (3S)-N-(9H-xanthen-9-ylmethyl)piperidine-3-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, Renin, ...
Authors:Ostermann, N, Zink, F, Kroemer, M.
Deposit date:2012-08-09
Release date:2013-02-13
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (2.75 Å)
Cite:A novel class of oral direct Renin inhibitors: highly potent 3,5-disubstituted piperidines bearing a tricyclic p3-p1 pharmacophore.
J.Med.Chem., 56, 2013

 

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