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Pyroglutamylasparaginyltryptophan

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID f7e8afaa-8153-4961-b03d-33a005e9e4cd
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
IUPAC Name (2S)-2-[[(2S)-4-amino-4-oxo-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]butanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C20H23N5O6/c21-16(26)8-14(24-18(28)13-5-6-17(27)23-13)19(29)25-15(20(30)31)7-10-9-22-12-4-2-1-3-11(10)12/h1-4,9,13-15,22H,5-8H2,(H2,21,26)(H,23,27)(H,24,28)(H,25,29)(H,30,31)/t13-,14-,15-/m0/s1
InChI Key PEKCKCSKJLOOLM-KKUMJFAQSA-N
Popularity 9 references in papers

Physical and Chemical Properties

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Molecular Formula C20H23N5O6
Molecular Weight 429.40 g/mol
Exact Mass 429.16483347 g/mol
Topological Polar Surface Area (TPSA) 183.00 Ų
XlogP -1.70
Atomic LogP (AlogP) -1.08
H-Bond Acceptor 5
H-Bond Donor 6
Rotatable Bonds 9

Synonyms

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CHEMBL3622610
7724-45-0
pyroglutamylasparaginyltryptophan
DTXSID00332232
BDBM50498775

2D Structure

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2D Structure of Pyroglutamylasparaginyltryptophan

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7270 72.70%
Caco-2 - 0.9380 93.80%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.5609 56.09%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8970 89.70%
OATP1B3 inhibitior + 0.9429 94.29%
MATE1 inhibitior - 0.9009 90.09%
OCT2 inhibitior - 0.9683 96.83%
BSEP inhibitior + 0.7383 73.83%
P-glycoprotein inhibitior - 0.6113 61.13%
P-glycoprotein substrate + 0.5582 55.82%
CYP3A4 substrate + 0.6521 65.21%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8359 83.59%
CYP3A4 inhibition - 0.9591 95.91%
CYP2C9 inhibition - 0.9388 93.88%
CYP2C19 inhibition - 0.9557 95.57%
CYP2D6 inhibition - 0.9336 93.36%
CYP1A2 inhibition - 0.9452 94.52%
CYP2C8 inhibition - 0.6310 63.10%
CYP inhibitory promiscuity - 0.9601 96.01%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.7102 71.02%
Eye corrosion - 0.9924 99.24%
Eye irritation - 0.9886 98.86%
Skin irritation - 0.8351 83.51%
Skin corrosion - 0.9473 94.73%
Ames mutagenesis - 0.8770 87.70%
Human Ether-a-go-go-Related Gene inhibition - 0.5598 55.98%
Micronuclear + 0.8000 80.00%
Hepatotoxicity + 0.5033 50.33%
skin sensitisation - 0.9002 90.02%
Respiratory toxicity + 0.8778 87.78%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity - 0.9011 90.11%
Acute Oral Toxicity (c) III 0.6661 66.61%
Estrogen receptor binding + 0.6113 61.13%
Androgen receptor binding - 0.5742 57.42%
Thyroid receptor binding - 0.5939 59.39%
Glucocorticoid receptor binding - 0.5752 57.52%
Aromatase binding - 0.6490 64.90%
PPAR gamma + 0.7102 71.02%
Honey bee toxicity - 0.8512 85.12%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.7849 78.49%
Fish aquatic toxicity - 0.8250 82.50%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.11% 91.11%
CHEMBL2581 P07339 Cathepsin D 98.68% 98.95%
CHEMBL3310 Q96DB2 Histone deacetylase 11 97.62% 88.56%
CHEMBL4040 P28482 MAP kinase ERK2 97.51% 83.82%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.34% 95.56%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 95.05% 97.64%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.94% 96.09%
CHEMBL1255126 O15151 Protein Mdm4 93.99% 90.20%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 93.75% 83.10%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.24% 97.09%
CHEMBL3192 Q9BY41 Histone deacetylase 8 91.82% 93.99%
CHEMBL5103 Q969S8 Histone deacetylase 10 91.18% 90.08%
CHEMBL213 P08588 Beta-1 adrenergic receptor 90.62% 95.56%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 89.39% 98.33%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 88.35% 91.81%
CHEMBL5028 O14672 ADAM10 87.29% 97.50%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 86.83% 88.42%
CHEMBL4979 P13866 Sodium/glucose cotransporter 1 86.60% 98.24%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.28% 99.23%
CHEMBL221 P23219 Cyclooxygenase-1 85.80% 90.17%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.36% 99.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.78% 94.45%
CHEMBL255 P29275 Adenosine A2b receptor 82.81% 98.59%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 82.76% 89.62%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 82.46% 94.23%
CHEMBL340 P08684 Cytochrome P450 3A4 82.19% 91.19%
CHEMBL4644 P41968 Melanocortin receptor 3 81.80% 99.52%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.62% 95.89%
CHEMBL1937 Q92769 Histone deacetylase 2 81.60% 94.75%
CHEMBL2535 P11166 Glucose transporter 81.39% 98.75%
CHEMBL3663 P62993 Growth factor receptor-bound protein 2 81.07% 90.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.86% 100.00%
CHEMBL4101 P17612 cAMP-dependent protein kinase alpha-catalytic subunit 80.83% 82.86%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 80.13% 97.23%
CHEMBL3837 P07711 Cathepsin L 80.01% 96.61%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
There are no matching plants.

Cross-Links

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PubChem 446808
LOTUS LTS0268832
wikiData Q76116296