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Pro-Trp-Val-Gly

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 d3190073-0358-466f-abe5-155595ba4054
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name 2-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]acetic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C23H31N5O5/c1-13(2)20(23(33)26-12-19(29)30)28-22(32)18(27-21(31)17-8-5-9-24-17)10-14-11-25-16-7-4-3-6-15(14)16/h3-4,6-7,11,13,17-18,20,24-25H,5,8-10,12H2,1-2H3,(H,26,33)(H,27,31)(H,28,32)(H,29,30)/t17-,18-,20-/m0/s1
InChI Key MMFLWRSVOVXBDP-BJLQDIEVSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C23H31N5O5
Molecular Weight 457.50 g/mol
Exact Mass 457.23251911 g/mol
Topological Polar Surface Area (TPSA) 152.00 Ų
XlogP -1.20
Atomic LogP (AlogP) 0.29
H-Bond Acceptor 5
H-Bond Donor 6
Rotatable Bonds 10

Synonyms

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PWVG
L-Pro-L-Trp-L-Val-Gly
P-W-V-G
CHEBI:73650
L-prolyl-L-tryptophyl-L-valylglycine
Q27143821

2D Structure

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2D Structure of Pro-Trp-Val-Gly

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8795 87.95%
Caco-2 - 0.8367 83.67%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability + 0.5714 57.14%
Subcellular localzation Mitochondria 0.7499 74.99%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9150 91.50%
OATP1B3 inhibitior + 0.9441 94.41%
MATE1 inhibitior - 0.9009 90.09%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.8466 84.66%
P-glycoprotein inhibitior + 0.6278 62.78%
P-glycoprotein substrate + 0.7014 70.14%
CYP3A4 substrate + 0.6467 64.67%
CYP2C9 substrate - 0.8047 80.47%
CYP2D6 substrate - 0.7768 77.68%
CYP3A4 inhibition - 0.9611 96.11%
CYP2C9 inhibition - 0.8878 88.78%
CYP2C19 inhibition - 0.7866 78.66%
CYP2D6 inhibition - 0.9507 95.07%
CYP1A2 inhibition - 0.8448 84.48%
CYP2C8 inhibition - 0.6624 66.24%
CYP inhibitory promiscuity - 0.9241 92.41%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8500 85.00%
Carcinogenicity (trinary) Non-required 0.7063 70.63%
Eye corrosion - 0.9929 99.29%
Eye irritation - 0.9836 98.36%
Skin irritation - 0.8208 82.08%
Skin corrosion - 0.9445 94.45%
Ames mutagenesis - 0.9000 90.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6678 66.78%
Micronuclear + 0.6100 61.00%
Hepatotoxicity - 0.5841 58.41%
skin sensitisation - 0.9101 91.01%
Respiratory toxicity + 0.9222 92.22%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity - 0.8728 87.28%
Acute Oral Toxicity (c) III 0.6604 66.04%
Estrogen receptor binding + 0.6198 61.98%
Androgen receptor binding - 0.4833 48.33%
Thyroid receptor binding - 0.5341 53.41%
Glucocorticoid receptor binding + 0.5919 59.19%
Aromatase binding - 0.5065 50.65%
PPAR gamma + 0.6238 62.38%
Honey bee toxicity - 0.9012 90.12%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.7300 73.00%
Fish aquatic toxicity - 0.5301 53.01%

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
CHEMBL2581 P07339 Cathepsin D 99.69% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.05% 91.11%
CHEMBL3310 Q96DB2 Histone deacetylase 11 96.79% 88.56%
CHEMBL3837 P07711 Cathepsin L 96.46% 96.61%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.96% 97.09%
CHEMBL5103 Q969S8 Histone deacetylase 10 94.80% 90.08%
CHEMBL4040 P28482 MAP kinase ERK2 94.50% 83.82%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.43% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.31% 95.56%
CHEMBL213 P08588 Beta-1 adrenergic receptor 93.72% 95.56%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 92.44% 98.33%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 92.24% 97.64%
CHEMBL5028 O14672 ADAM10 90.38% 97.50%
CHEMBL1914 P06276 Butyrylcholinesterase 89.60% 95.00%
CHEMBL5701 Q9H2K8 Serine/threonine-protein kinase TAO3 89.39% 96.67%
CHEMBL5261 Q7L7X3 Serine/threonine-protein kinase TAO1 89.29% 89.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.86% 99.23%
CHEMBL3155 P34969 Serotonin 7 (5-HT7) receptor 88.53% 90.71%
CHEMBL4072 P07858 Cathepsin B 87.37% 93.67%
CHEMBL4979 P13866 Sodium/glucose cotransporter 1 86.86% 98.24%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 86.49% 96.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.96% 94.45%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 85.30% 93.03%
CHEMBL4208 P20618 Proteasome component C5 85.24% 90.00%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 85.04% 83.10%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.39% 100.00%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 84.35% 89.62%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.86% 92.62%
CHEMBL1255126 O15151 Protein Mdm4 83.29% 90.20%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.89% 97.14%
CHEMBL4644 P41968 Melanocortin receptor 3 82.81% 99.52%
CHEMBL2535 P11166 Glucose transporter 82.42% 98.75%
CHEMBL2803 P43403 Tyrosine-protein kinase ZAP-70 82.17% 82.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.42% 89.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.30% 99.17%
CHEMBL340 P08684 Cytochrome P450 3A4 81.14% 91.19%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 80.79% 96.47%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.49% 93.56%

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 71728362
LOTUS LTS0058494
wikiData Q27143821