6UNL
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![BU of 6unl by Molmil](/molmil-images/mine/6unl) | CYP3A4 bound to an inhibitor | Descriptor: | Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE, tert-butyl [(2R)-1-(naphthalen-1-yl)-3-{[(2S)-3-(naphthalen-1-yl)-1-oxo-1-{[(pyridin-3-yl)methyl]amino}propan-2-yl]sulfanyl}propan-2-yl]carbamate | Authors: | Sevrioukova, I. | Deposit date: | 2019-10-12 | Release date: | 2020-02-05 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.55 Å) | Cite: | An increase in side-group hydrophobicity largely improves the potency of ritonavir-like inhibitors of CYP3A4. Bioorg.Med.Chem., 28, 2020
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6UNM
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![BU of 6unm by Molmil](/molmil-images/mine/6unm) | CYP3A4 bound to an inhibitor | Descriptor: | Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE, tert-butyl [(2S)-1-(naphthalen-1-yl)-3-{[(2S)-3-(naphthalen-1-yl)-1-oxo-1-{(E)-[2-(pyridin-3-yl)ethylidene]amino}propan-2-yl]sulfanyl}propan-2-yl]carbamate | Authors: | Sevrioukova, I. | Deposit date: | 2019-10-12 | Release date: | 2020-02-05 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.83 Å) | Cite: | An increase in side-group hydrophobicity largely improves the potency of ritonavir-like inhibitors of CYP3A4. Bioorg.Med.Chem., 28, 2020
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6UNJ
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![BU of 6unj by Molmil](/molmil-images/mine/6unj) | Human CYP3A4 bound to an inhibitor | Descriptor: | Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE, tert-butyl [(2R)-1-(naphthalen-1-yl)-3-{[(2S)-1-oxo-3-phenyl-1-{[2-(pyridin-3-yl)ethyl]amino}propan-2-yl]sulfanyl}propan-2-yl]carbamate | Authors: | Sevrioukova, I. | Deposit date: | 2019-10-12 | Release date: | 2020-02-05 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | An increase in side-group hydrophobicity largely improves the potency of ritonavir-like inhibitors of CYP3A4. Bioorg.Med.Chem., 28, 2020
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4D6Z
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![BU of 4d6z by Molmil](/molmil-images/mine/4d6z) | |
4D7D
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![BU of 4d7d by Molmil](/molmil-images/mine/4d7d) | Cytochrome P450 3A4 bound to an inhibitor | Descriptor: | CYTOCHROME P450 3A4, PROTOPORPHYRIN IX CONTAINING FE, tert-butyl [(2S)-1-(1H-indol-3-yl)-3-({3-oxo-3-[(pyridin-3-ylmethyl)amino]propyl}sulfanyl)propan-2-yl]carbamate | Authors: | Sevrioukova, I, Poulos, T. | Deposit date: | 2014-11-22 | Release date: | 2015-09-23 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.76 Å) | Cite: | Structure-Based Inhibitor Design for Evaluation of a Cyp3A4 Pharmacophore Model. J.Med.Chem., 59, 2016
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4D75
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![BU of 4d75 by Molmil](/molmil-images/mine/4d75) | Cytochrome P450 3A4 bound to an inhibitor | Descriptor: | CYTOCHROME P450 3A4, PROTOPORPHYRIN IX CONTAINING FE, tert-butyl {6-oxo-6-[(pyridin-3-ylmethyl)amino]hexyl}carbamate | Authors: | Sevrioukova, I, Poulos, T. | Deposit date: | 2014-11-19 | Release date: | 2015-09-23 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Structure-Based Inhibitor Design for Evaluation of a Cyp3A4 Pharmacophore Model. J.Med.Chem., 59, 2016
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4D78
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![BU of 4d78 by Molmil](/molmil-images/mine/4d78) | Cytochrome P450 3A4 bound to an inhibitor | Descriptor: | CYTOCHROME P450 3A4, GLYCEROL, PROTOPORPHYRIN IX CONTAINING FE, ... | Authors: | Sevrioukova, I, Poulos, T. | Deposit date: | 2014-11-21 | Release date: | 2015-09-23 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Structure-Based Inhibitor Design for Evaluation of a Cyp3A4 Pharmacophore Model. J.Med.Chem., 59, 2016
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7KVI
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![BU of 7kvi by Molmil](/molmil-images/mine/7kvi) | Human CYP3A4 bound to an inhibitor | Descriptor: | Cytochrome P450 3A4, GLYCEROL, PROTOPORPHYRIN IX CONTAINING FE, ... | Authors: | Sevrioukova, I. | Deposit date: | 2020-11-28 | Release date: | 2021-01-20 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.55 Å) | Cite: | Rational Design of CYP3A4 Inhibitors: A One-Atom Linker Elongation in Ritonavir-Like Compounds Leads to a Marked Improvement in the Binding Strength. Int J Mol Sci, 22, 2021
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7KVJ
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![BU of 7kvj by Molmil](/molmil-images/mine/7kvj) | Human CYP3A4 bound to an inhibitor | Descriptor: | Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE, tert-butyl [(2S)-1-{[(2S)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-2-yl]carbamate | Authors: | Sevrioukova, I. | Deposit date: | 2020-11-28 | Release date: | 2021-01-20 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | Rational Design of CYP3A4 Inhibitors: A One-Atom Linker Elongation in Ritonavir-Like Compounds Leads to a Marked Improvement in the Binding Strength. Int J Mol Sci, 22, 2021
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7KVQ
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![BU of 7kvq by Molmil](/molmil-images/mine/7kvq) | Human CYP3A4 bound to an inhibitor | Descriptor: | 1,2-ETHANEDIOL, Cytochrome P450 3A4, GLYCEROL, ... | Authors: | Sevrioukova, I. | Deposit date: | 2020-11-28 | Release date: | 2021-01-20 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.75 Å) | Cite: | Rational Design of CYP3A4 Inhibitors: A One-Atom Linker Elongation in Ritonavir-Like Compounds Leads to a Marked Improvement in the Binding Strength. Int J Mol Sci, 22, 2021
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7KVS
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![BU of 7kvs by Molmil](/molmil-images/mine/7kvs) | Human CYP3A4 bound to an inhibitor | Descriptor: | 1,2-ETHANEDIOL, Cytochrome P450 3A4, GLYCEROL, ... | Authors: | Sevrioukova, I. | Deposit date: | 2020-11-28 | Release date: | 2021-01-20 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Rational Design of CYP3A4 Inhibitors: A One-Atom Linker Elongation in Ritonavir-Like Compounds Leads to a Marked Improvement in the Binding Strength. Int J Mol Sci, 22, 2021
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7KVN
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![BU of 7kvn by Molmil](/molmil-images/mine/7kvn) | Human CYP3A4 bound to an inhibitor | Descriptor: | Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE, tert-butyl [(2S)-1-(1H-indol-3-yl)-3-{[(2R)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}propan-2-yl]carbamate | Authors: | Sevrioukova, I. | Deposit date: | 2020-11-28 | Release date: | 2021-01-20 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Rational Design of CYP3A4 Inhibitors: A One-Atom Linker Elongation in Ritonavir-Like Compounds Leads to a Marked Improvement in the Binding Strength. Int J Mol Sci, 22, 2021
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7KVH
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![BU of 7kvh by Molmil](/molmil-images/mine/7kvh) | Human CYP3A4 bound to an inhibitor | Descriptor: | Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE, tert-butyl [(2S)-1-{[(2R)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-2-yl]carbamate | Authors: | Sevrioukova, I. | Deposit date: | 2020-11-28 | Release date: | 2021-01-20 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.791 Å) | Cite: | Rational Design of CYP3A4 Inhibitors: A One-Atom Linker Elongation in Ritonavir-Like Compounds Leads to a Marked Improvement in the Binding Strength. Int J Mol Sci, 22, 2021
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7KVM
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![BU of 7kvm by Molmil](/molmil-images/mine/7kvm) | Human CYP3A4 bound to an inhibitor | Descriptor: | Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE, tert-butyl [(2S)-1-{[(2R)-2-benzyl-3-oxo-3-{[3-(pyridin-3-yl)propyl]amino}propyl]sulfanyl}-3-phenylpropan-2-yl]carbamate | Authors: | Sevrioukova, I. | Deposit date: | 2020-11-28 | Release date: | 2021-01-20 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.75 Å) | Cite: | Rational Design of CYP3A4 Inhibitors: A One-Atom Linker Elongation in Ritonavir-Like Compounds Leads to a Marked Improvement in the Binding Strength. Int J Mol Sci, 22, 2021
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7KVK
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![BU of 7kvk by Molmil](/molmil-images/mine/7kvk) | Human CYP3A4 bound to an inhibitor | Descriptor: | 1,2-ETHANEDIOL, Cytochrome P450 3A4, GLYCEROL, ... | Authors: | Sevrioukova, I. | Deposit date: | 2020-11-28 | Release date: | 2021-01-20 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.55 Å) | Cite: | Rational Design of CYP3A4 Inhibitors: A One-Atom Linker Elongation in Ritonavir-Like Compounds Leads to a Marked Improvement in the Binding Strength. Int J Mol Sci, 22, 2021
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7KVO
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![BU of 7kvo by Molmil](/molmil-images/mine/7kvo) | Human CYP3A4 bound to an inhibitor | Descriptor: | Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE, SULFATE ION, ... | Authors: | Sevrioukova, I. | Deposit date: | 2020-11-28 | Release date: | 2021-01-20 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | Rational Design of CYP3A4 Inhibitors: A One-Atom Linker Elongation in Ritonavir-Like Compounds Leads to a Marked Improvement in the Binding Strength. Int J Mol Sci, 22, 2021
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7KVP
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![BU of 7kvp by Molmil](/molmil-images/mine/7kvp) | Human CYP3A4 bound to an inhibitor | Descriptor: | Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE, tert-butyl [(2R)-1-(naphthalen-1-yl)-3-{[(2S)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}propan-2-yl]carbamate | Authors: | Sevrioukova, I. | Deposit date: | 2020-11-28 | Release date: | 2021-01-20 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.75 Å) | Cite: | Rational Design of CYP3A4 Inhibitors: A One-Atom Linker Elongation in Ritonavir-Like Compounds Leads to a Marked Improvement in the Binding Strength. Int J Mol Sci, 22, 2021
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