PlantaeDB Logo
Login Sign-up

Leucosulfakinin

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

Top
Internal ID 060f77f0-bff8-4f3d-8d2f-3bfb521b58d1
Taxonomy Organic Polymers > Polypeptides
IUPAC Name (4S)-4-amino-5-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-(4-sulfooxyphenyl)propan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C65H88N18O22S2/c1-106-26-24-44(61(98)77-41(13-8-25-72-65(69)70)58(95)80-45(55(68)92)27-35-9-4-2-5-10-35)79-63(100)48(30-38-32-71-34-74-38)75-51(85)33-73-57(94)46(29-37-14-16-39(17-15-37)105-107(102,103)104)81-64(101)49(31-54(90)91)83-60(97)43(20-23-53(88)89)78-62(99)47(28-36-11-6-3-7-12-36)82-59(96)42(19-21-50(67)84)76-56(93)40(66)18-22-52(86)87/h2-7,9-12,14-17,32,34,40-49H,8,13,18-31,33,66H2,1H3,(H2,67,84)(H2,68,92)(H,71,74)(H,73,94)(H,75,85)(H,76,93)(H,77,98)(H,78,99)(H,79,100)(H,80,95)(H,81,101)(H,82,96)(H,83,97)(H,86,87)(H,88,89)(H,90,91)(H4,69,70,72)(H,102,103,104)/t40-,41-,42-,43-,44-,45-,46-,47-,48-,49-/m0/s1
InChI Key HVIASWSUUCJWIE-CUZNLEPHSA-N
Popularity 9 references in papers

Physical and Chemical Properties

Top
Molecular Formula C65H88N18O22S2
Molecular Weight 1537.60 g/mol
Exact Mass 1536.57619885 g/mol
Topological Polar Surface Area (TPSA) 703.00 Ų
XlogP -6.20
Atomic LogP (AlogP) -5.36
H-Bond Acceptor 22
H-Bond Donor 21
Rotatable Bonds 49

Synonyms

Top
105520-56-7
Leucosulfakinin I
Glu-gln-phe-glu-asp-tyr(SO3H)-gly-his-met-arg-phe-NH2
DTXSID80147169

2D Structure

Top
2D Structure of Leucosulfakinin

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6606 66.06%
Caco-2 - 0.8653 86.53%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.3764 37.64%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8030 80.30%
OATP1B3 inhibitior + 0.9360 93.60%
MATE1 inhibitior - 0.7009 70.09%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior + 0.9566 95.66%
P-glycoprotein inhibitior + 0.7419 74.19%
P-glycoprotein substrate + 0.8277 82.77%
CYP3A4 substrate + 0.7180 71.80%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8403 84.03%
CYP3A4 inhibition - 0.9139 91.39%
CYP2C9 inhibition - 0.7338 73.38%
CYP2C19 inhibition - 0.7230 72.30%
CYP2D6 inhibition - 0.8511 85.11%
CYP1A2 inhibition - 0.7712 77.12%
CYP2C8 inhibition + 0.8133 81.33%
CYP inhibitory promiscuity - 0.9344 93.44%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.5308 53.08%
Carcinogenicity (trinary) Non-required 0.6058 60.58%
Eye corrosion - 0.9774 97.74%
Eye irritation - 0.8955 89.55%
Skin irritation - 0.7607 76.07%
Skin corrosion - 0.9123 91.23%
Ames mutagenesis - 0.6900 69.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7142 71.42%
Micronuclear + 0.8300 83.00%
Hepatotoxicity - 0.5862 58.62%
skin sensitisation - 0.8270 82.70%
Respiratory toxicity + 0.8667 86.67%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.7250 72.50%
Nephrotoxicity - 0.8821 88.21%
Acute Oral Toxicity (c) III 0.5786 57.86%
Estrogen receptor binding - 0.5204 52.04%
Androgen receptor binding + 0.7501 75.01%
Thyroid receptor binding + 0.7943 79.43%
Glucocorticoid receptor binding + 0.8183 81.83%
Aromatase binding + 0.8084 80.84%
PPAR gamma + 0.7069 70.69%
Honey bee toxicity - 0.6782 67.82%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.6200 62.00%
Fish aquatic toxicity + 0.7470 74.70%

Targets

Top

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 99.84% 98.95%
CHEMBL1255126 O15151 Protein Mdm4 99.11% 90.20%
CHEMBL221 P23219 Cyclooxygenase-1 99.02% 90.17%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 98.31% 91.81%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.21% 96.09%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 97.08% 97.23%
CHEMBL3060 Q9Y345 Glycine transporter 2 97.01% 99.17%
CHEMBL4040 P28482 MAP kinase ERK2 96.98% 83.82%
CHEMBL4777 P25929 Neuropeptide Y receptor type 1 96.65% 96.67%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 95.76% 98.33%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 95.57% 82.69%
CHEMBL4296013 Q5VWK5 Interleukin-23 receptor 95.50% 88.00%
CHEMBL2535 P11166 Glucose transporter 95.34% 98.75%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 94.31% 97.64%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.29% 95.56%
CHEMBL3018 Q9Y5Y6 Matriptase 94.16% 98.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.55% 94.45%
CHEMBL4018 P49146 Neuropeptide Y receptor type 2 93.32% 98.94%
CHEMBL230 P35354 Cyclooxygenase-2 93.31% 89.63%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 93.19% 92.29%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.15% 91.11%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 93.00% 96.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 92.50% 93.00%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 92.49% 85.00%
CHEMBL2514 O95665 Neurotensin receptor 2 92.33% 100.00%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 91.03% 88.42%
CHEMBL4101 P17612 cAMP-dependent protein kinase alpha-catalytic subunit 90.73% 82.86%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 90.15% 95.50%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 89.99% 96.25%
CHEMBL1628481 P35414 Apelin receptor 89.68% 97.89%
CHEMBL5939 Q9NZ08 Endoplasmic reticulum aminopeptidase 1 89.58% 100.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 89.55% 96.90%
CHEMBL2179 P04062 Beta-glucocerebrosidase 89.39% 85.31%
CHEMBL4394 Q9NYA1 Sphingosine kinase 1 89.18% 96.03%
CHEMBL1293287 P14735 Insulin-degrading enzyme 88.98% 88.10%
CHEMBL4447 Q9Y337 Kallikrein 5 88.66% 87.50%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 88.07% 100.00%
CHEMBL1781 P11387 DNA topoisomerase I 85.00% 97.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.18% 93.56%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 83.97% 96.00%
CHEMBL3784 Q09472 Histone acetyltransferase p300 83.93% 93.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.50% 97.09%
CHEMBL236 P41143 Delta opioid receptor 82.94% 99.35%
CHEMBL3401 O75469 Pregnane X receptor 82.88% 94.73%
CHEMBL2664 P23526 Adenosylhomocysteinase 82.71% 86.67%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 81.92% 99.15%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 81.57% 97.21%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 81.06% 93.03%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.77% 95.89%
CHEMBL3286 P00749 Urokinase-type plasminogen activator 80.19% 97.88%

Plants that contains it

Top
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

Top
PubChem 16131085
LOTUS LTS0190901
wikiData Q83012355