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Pseudomonas beta ferritin

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 4a408f44-9754-42fb-bed2-bfae77019af2
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name 4-[[1-[2-[[2-[[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-[[1-[[1-[[3-carboxy-1-[[1-(4-hydroxyphenyl)-3-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
SMILES (Canonical) CCC(C)C(C(=O)NC(CC(=O)O)C(=O)NC(CC1=CC=C(C=C1)O)C=O)NC(=O)C(C(C)C)NC(=O)C(CCC(=O)O)NC(=O)C2CCCN2C(=O)C(CC3=CN=CN3)NC(=O)CNC(=O)C(CCC(=O)N)NC(=O)C(CCSC)N
SMILES (Isomeric) CCC(C)C(C(=O)NC(CC(=O)O)C(=O)NC(CC1=CC=C(C=C1)O)C=O)NC(=O)C(C(C)C)NC(=O)C(CCC(=O)O)NC(=O)C2CCCN2C(=O)C(CC3=CN=CN3)NC(=O)CNC(=O)C(CCC(=O)N)NC(=O)C(CCSC)N
InChI InChI=1S/C52H77N13O16S/c1-6-28(4)44(51(80)62-36(22-42(72)73)48(77)58-31(25-66)20-29-9-11-32(67)12-10-29)64-50(79)43(27(2)3)63-47(76)35(14-16-41(70)71)61-49(78)38-8-7-18-65(38)52(81)37(21-30-23-55-26-57-30)59-40(69)24-56-46(75)34(13-15-39(54)68)60-45(74)33(53)17-19-82-5/h9-12,23,25-28,31,33-38,43-44,67H,6-8,13-22,24,53H2,1-5H3,(H2,54,68)(H,55,57)(H,56,75)(H,58,77)(H,59,69)(H,60,74)(H,61,78)(H,62,80)(H,63,76)(H,64,79)(H,70,71)(H,72,73)
InChI Key SISUIWQKEBULAB-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C52H77N13O16S
Molecular Weight 1172.30 g/mol
Exact Mass 1171.53319459 g/mol
Topological Polar Surface Area (TPSA) 488.00 Ų
XlogP -4.10
Atomic LogP (AlogP) -3.01
H-Bond Acceptor 17
H-Bond Donor 14
Rotatable Bonds 36

Synonyms

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4-((1-(2-((2-((5-amino-2-((2-amino-4-methylsulfanylbutanoyl)amino)-5-oxopentanoyl)amino)acetyl)amino)-3-(1H-imidazol-5-yl)propanoyl)pyrrolidine-2-carbonyl)amino)-5-((1-((1-((3-carboxy-1-((1-(4-hydroxyphenyl)-3-oxopropan-2-yl)amino)-1-oxopropan-2-yl)amino)-3-methyl-1-oxopentan-2-yl)amino)-3-methyl-1-oxobutan-2-yl)amino)-5-oxopentanoic acid
4-[[1-[2-[[2-[[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-[[1-[[1-[[3-carboxy-1-[[1-(4-hydroxyphenyl)-3-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
RefChem:176948
CHEBI:225965
4-[[1-[2-[[2-[[5-amino-2-[(2-amino-4-methylsulanylbutanoyl)amino]-5-oxopentanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-[[1-[[1-[[3-carboxy-1-[[1-(4-hydroxyphenyl)-3-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

2D Structure

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2D Structure of Pseudomonas beta ferritin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8054 80.54%
Caco-2 - 0.8673 86.73%
Blood Brain Barrier - 0.9250 92.50%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Lysosomes 0.5333 53.33%
OATP2B1 inhibitior - 0.8577 85.77%
OATP1B1 inhibitior + 0.8000 80.00%
OATP1B3 inhibitior + 0.9280 92.80%
MATE1 inhibitior - 0.9009 90.09%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9377 93.77%
P-glycoprotein inhibitior + 0.7428 74.28%
P-glycoprotein substrate + 0.8634 86.34%
CYP3A4 substrate + 0.7383 73.83%
CYP2C9 substrate - 0.6156 61.56%
CYP2D6 substrate - 0.8447 84.47%
CYP3A4 inhibition - 0.9030 90.30%
CYP2C9 inhibition - 0.8554 85.54%
CYP2C19 inhibition - 0.8316 83.16%
CYP2D6 inhibition - 0.9121 91.21%
CYP1A2 inhibition - 0.9086 90.86%
CYP2C8 inhibition + 0.8087 80.87%
CYP inhibitory promiscuity - 0.9424 94.24%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.8000 80.00%
Carcinogenicity (trinary) Non-required 0.6344 63.44%
Eye corrosion - 0.9882 98.82%
Eye irritation - 0.8971 89.71%
Skin irritation - 0.7805 78.05%
Skin corrosion - 0.9237 92.37%
Ames mutagenesis - 0.8100 81.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7409 74.09%
Micronuclear + 0.8000 80.00%
Hepatotoxicity - 0.5073 50.73%
skin sensitisation - 0.8764 87.64%
Respiratory toxicity + 0.8778 87.78%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity - 0.9066 90.66%
Acute Oral Toxicity (c) III 0.5255 52.55%
Estrogen receptor binding + 0.6753 67.53%
Androgen receptor binding + 0.6632 66.32%
Thyroid receptor binding + 0.6573 65.73%
Glucocorticoid receptor binding + 0.6868 68.68%
Aromatase binding + 0.7066 70.66%
PPAR gamma + 0.7082 70.82%
Honey bee toxicity - 0.6913 69.13%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.8024 80.24%

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 99.96% 98.95%
CHEMBL4801 P29466 Caspase-1 99.56% 96.85%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.21% 96.09%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 99.14% 97.23%
CHEMBL2514 O95665 Neurotensin receptor 2 98.99% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.36% 94.45%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 98.25% 98.33%
CHEMBL236 P41143 Delta opioid receptor 98.12% 99.35%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 97.81% 97.64%
CHEMBL1255126 O15151 Protein Mdm4 97.60% 90.20%
CHEMBL230 P35354 Cyclooxygenase-2 96.97% 89.63%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 96.12% 93.10%
CHEMBL4018 P49146 Neuropeptide Y receptor type 2 96.02% 98.94%
CHEMBL4979 P13866 Sodium/glucose cotransporter 1 96.01% 98.24%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 95.71% 82.69%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 94.73% 100.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 94.61% 93.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.52% 97.09%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 94.37% 90.71%
CHEMBL5103 Q969S8 Histone deacetylase 10 93.79% 90.08%
CHEMBL3359 P21462 Formyl peptide receptor 1 93.28% 93.56%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 93.17% 88.42%
CHEMBL3437 Q16853 Amine oxidase, copper containing 93.09% 94.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.00% 99.17%
CHEMBL249 P25103 Neurokinin 1 receptor 92.77% 99.17%
CHEMBL4123 P30989 Neurotensin receptor 1 92.52% 96.67%
CHEMBL2535 P11166 Glucose transporter 92.10% 98.75%
CHEMBL4394 Q9NYA1 Sphingosine kinase 1 91.75% 96.03%
CHEMBL227 P30556 Type-1 angiotensin II receptor 91.62% 99.53%
CHEMBL4208 P20618 Proteasome component C5 91.54% 90.00%
CHEMBL4777 P25929 Neuropeptide Y receptor type 1 91.43% 96.67%
CHEMBL259 P32245 Melanocortin receptor 4 91.37% 95.38%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.56% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.33% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.93% 95.89%
CHEMBL2803 P43403 Tyrosine-protein kinase ZAP-70 89.69% 82.50%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 88.80% 95.00%
CHEMBL340 P08684 Cytochrome P450 3A4 88.10% 91.19%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 87.61% 96.90%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 87.49% 82.38%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.72% 95.89%
CHEMBL3310 Q96DB2 Histone deacetylase 11 86.29% 88.56%
CHEMBL2334 P42574 Caspase-3 86.18% 98.25%
CHEMBL1907589 P17787 Neuronal acetylcholine receptor; alpha4/beta2 86.09% 94.55%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.68% 100.00%
CHEMBL1873 P00750 Tissue-type plasminogen activator 84.73% 93.33%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 84.69% 96.00%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 84.66% 96.00%
CHEMBL4816 Q9Y243 Serine/threonine-protein kinase AKT3 84.34% 96.28%
CHEMBL4361 Q07820 Induced myeloid leukemia cell differentiation protein Mcl-1 84.32% 95.52%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 84.15% 85.00%
CHEMBL4588 P22894 Matrix metalloproteinase 8 83.26% 94.66%
CHEMBL2095164 P49354 Geranylgeranyl transferase type I 81.85% 92.80%
CHEMBL4393 P39900 Matrix metalloproteinase 12 81.75% 92.22%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 81.62% 97.21%
CHEMBL5203 P33316 dUTP pyrophosphatase 81.60% 99.18%
CHEMBL3776 Q14790 Caspase-8 81.44% 97.06%
CHEMBL221 P23219 Cyclooxygenase-1 81.19% 90.17%
CHEMBL5939 Q9NZ08 Endoplasmic reticulum aminopeptidase 1 81.13% 100.00%
CHEMBL3784 Q09472 Histone acetyltransferase p300 80.94% 93.33%
CHEMBL1293287 P14735 Insulin-degrading enzyme 80.85% 88.10%
CHEMBL3024 P53350 Serine/threonine-protein kinase PLK1 80.66% 97.43%
CHEMBL2413 P32246 C-C chemokine receptor type 1 80.58% 89.50%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 80.55% 95.17%

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 139587877
LOTUS LTS0022870
wikiData Q105254013