Identification
- Generic Name
- N(6)-(pyridoxal phosphate)-L-lysine
- DrugBank Accession Number
- DB04083
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for N(6)-(pyridoxal phosphate)-L-lysine (DB04083)
- Weight
- Average: 375.3141
Monoisotopic: 375.119536585 - Chemical Formula
- C14H22N3O7P
- Synonyms
- (S)-2-amino-6-[(3-hydroxy-2-methyl-5-phosphonooxymethyl-4-pyridine)methyleneamino]hexanoic acid
- N6-((3-Hydroxy-2-methyl-5-((phosphonooxy)methyl)-4-pyridinyl)methylene)-L-lysine
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UKynurenine--oxoglutarate transaminase 1 Not Available Humans UOrnithine decarboxylase Not Available Humans UAdenosylmethionine-8-amino-7-oxononanoate aminotransferase Not Available Escherichia coli (strain K12) UGlycogen phosphorylase, muscle form Not Available Humans USerine--pyruvate aminotransferase Not Available Humans UAspartate aminotransferase Not Available Escherichia coli (strain K12) UAspartate aminotransferase Not Available Thermus thermophilus UL-allo-threonine aldolase Not Available Thermotoga maritima (strain ATCC 43589 / MSB8 / DSM 3109 / JCM 10099) UMethionine gamma-lyase Not Available Pseudomonas putida UCystathionine gamma-synthase Not Available Escherichia coli (strain K12) UTyrosine aminotransferase Not Available Trypanosoma cruzi - Absorption
Not Available
- Volume of distribution
Not Available
- Protein binding
Not Available
- Metabolism
- Not Available
- Route of elimination
Not Available
- Half-life
Not Available
- Clearance
Not Available
- Adverse Effects
Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.- Toxicity
Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRs
- Not Available
Interactions
- Drug Interactions
- This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.Not Available
- Food Interactions
- Not Available
Categories
- Drug Categories
- Not Available
- Classification
- Not classified
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- QM00M3504A
- CAS number
- 2440-59-7
- InChI Key
- YQSOQJORMNSDJL-QFULYMJESA-N
- InChI
- InChI=1S/C14H22N3O7P/c1-9-13(18)11(10(6-17-9)8-24-25(21,22)23)7-16-5-3-2-4-12(15)14(19)20/h6-7,12,18H,2-5,8,15H2,1H3,(H,19,20)(H2,21,22,23)/b16-7+/t12-/m0/s1
- IUPAC Name
- (2S)-2-amino-6-[(E)-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)amino]hexanoic acid
- SMILES
- CC1=NC=C(COP(O)(O)=O)C(\C=N\CCCC[C@H](N)C(O)=O)=C1O
References
- General References
- Not Available
- External Links
- PDB Entries
- 1a8i / 1ajr / 1ajs / 1ax4 / 1bjn / 1bjo / 1bjw / 1bqa / 1bqd / 1bw0 … show 582 more
Clinical Trials
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.451 mg/mL ALOGPS logP -1.4 ALOGPS logP -5.2 Chemaxon logS -2.9 ALOGPS pKa (Strongest Acidic) 1.42 Chemaxon pKa (Strongest Basic) 9.95 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 9 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 175.56 Å2 Chemaxon Rotatable Bond Count 10 Chemaxon Refractivity 89.59 m3·mol-1 Chemaxon Polarizability 36.2 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption - 0.9617 Blood Brain Barrier - 0.9311 Caco-2 permeable - 0.6792 P-glycoprotein substrate Substrate 0.7811 P-glycoprotein inhibitor I Non-inhibitor 0.9045 P-glycoprotein inhibitor II Non-inhibitor 0.9673 Renal organic cation transporter Non-inhibitor 0.8582 CYP450 2C9 substrate Non-substrate 0.7628 CYP450 2D6 substrate Non-substrate 0.7743 CYP450 3A4 substrate Non-substrate 0.5978 CYP450 1A2 substrate Non-inhibitor 0.7533 CYP450 2C9 inhibitor Non-inhibitor 0.8473 CYP450 2D6 inhibitor Non-inhibitor 0.8694 CYP450 2C19 inhibitor Non-inhibitor 0.7747 CYP450 3A4 inhibitor Non-inhibitor 0.9126 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9779 Ames test Non AMES toxic 0.6515 Carcinogenicity Non-carcinogens 0.9163 Biodegradation Not ready biodegradable 0.6454 Rat acute toxicity 2.2829 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.5561 hERG inhibition (predictor II) Inhibitor 0.5198
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-004i-0029000000-d9dc3e035b2c42cac7a1 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-00fr-7009000000-d61a6967bc06bf9d1612 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-4389000000-d4efe9b6171e4a2ea142 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9000000000-c7a81ad098d72eaad638 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9000000000-bdfbdab933ea0902fe27 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-3791000000-8668e43fade45d3262f6 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 186.78186 predictedDeepCCS 1.0 (2019) [M+H]+ 189.13988 predictedDeepCCS 1.0 (2019) [M+Na]+ 196.44814 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Transaminase activity
- Specific Function
- Catalyzes the irreversible transamination of the L-tryptophan metabolite L-kynurenine to form kynurenic acid (KA). Metabolizes the cysteine conjugates of certain halogenated alkenes and alkanes to ...
- Gene Name
- CCBL1
- Uniprot ID
- Q16773
- Uniprot Name
- Kynurenine--oxoglutarate transaminase 1
- Molecular Weight
- 47874.765 Da
References
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Protein homodimerization activity
- Specific Function
- Key enzyme of polyamine biosynthesis that converts ornithine into putrescine, which is the precursor for the polyamines, spermidine and spermine.
- Gene Name
- ODC1
- Uniprot ID
- P11926
- Uniprot Name
- Ornithine decarboxylase
- Molecular Weight
- 51147.73 Da
References
- Kind
- Protein
- Organism
- Escherichia coli (strain K12)
- Pharmacological action
- Unknown
- General Function
- Pyridoxal phosphate binding
- Specific Function
- Catalyzes the transfer of the alpha-amino group from S-adenosyl-L-methionine (SAM) to 7-keto-8-aminopelargonic acid (KAPA) to form 7,8-diaminopelargonic acid (DAPA). It is the only animotransferase...
- Gene Name
- bioA
- Uniprot ID
- P12995
- Uniprot Name
- Adenosylmethionine-8-amino-7-oxononanoate aminotransferase
- Molecular Weight
- 47335.21 Da
References
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Pyridoxal phosphate binding
- Specific Function
- Phosphorylase is an important allosteric enzyme in carbohydrate metabolism. Enzymes from different sources differ in their regulatory mechanisms and in their natural substrates. However, all known ...
- Gene Name
- PYGM
- Uniprot ID
- P11217
- Uniprot Name
- Glycogen phosphorylase, muscle form
- Molecular Weight
- 97091.265 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Transaminase activity
- Specific Function
- Not Available
- Gene Name
- AGXT
- Uniprot ID
- P21549
- Uniprot Name
- Serine--pyruvate aminotransferase
- Molecular Weight
- 43009.535 Da
References
- Kind
- Protein
- Organism
- Escherichia coli (strain K12)
- Pharmacological action
- Unknown
- General Function
- Pyridoxal phosphate binding
- Specific Function
- Not Available
- Gene Name
- aspC
- Uniprot ID
- P00509
- Uniprot Name
- Aspartate aminotransferase
- Molecular Weight
- 43572.965 Da
References
- Kind
- Protein
- Organism
- Thermus thermophilus
- Pharmacological action
- Unknown
- General Function
- Not Available
- Specific Function
- L-aspartate
- Gene Name
- Not Available
- Uniprot ID
- P83786
- Uniprot Name
- Aspartate aminotransferase
- Molecular Weight
- Not Available
- Kind
- Protein
- Organism
- Thermotoga maritima (strain ATCC 43589 / MSB8 / DSM 3109 / JCM 10099)
- Pharmacological action
- Unknown
- General Function
- Threonine aldolase activity
- Specific Function
- Not Available
- Gene Name
- Not Available
- Uniprot ID
- Q9X266
- Uniprot Name
- L-allo-threonine aldolase
- Molecular Weight
- 37573.79 Da
- Kind
- Protein
- Organism
- Pseudomonas putida
- Pharmacological action
- Unknown
- General Function
- Pyridoxal phosphate binding
- Specific Function
- Not Available
- Gene Name
- mdeA
- Uniprot ID
- P13254
- Uniprot Name
- Methionine gamma-lyase
- Molecular Weight
- 42626.335 Da
- Kind
- Protein
- Organism
- Escherichia coli (strain K12)
- Pharmacological action
- Unknown
- General Function
- Pyridoxal phosphate binding
- Specific Function
- Catalyzes the formation of L-cystathionine from O-succinyl-L-homoserine (OSHS) and L-cysteine, via a gamma-replacement reaction. In the absence of thiol, catalyzes gamma-elimination to form 2-oxobu...
- Gene Name
- metB
- Uniprot ID
- P00935
- Uniprot Name
- Cystathionine gamma-synthase
- Molecular Weight
- 41549.995 Da
- Kind
- Protein
- Organism
- Trypanosoma cruzi
- Pharmacological action
- Unknown
- General Function
- Pyridoxal phosphate binding
- Specific Function
- Transaminase involved in tyrosine breakdown. Converts tyrosine to p-hydroxyphenylpyruvate (By similarity).
- Gene Name
- Not Available
- Uniprot ID
- P33447
- Uniprot Name
- Tyrosine aminotransferase
- Molecular Weight
- 46166.605 Da
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52