Azotobacter vinlandii ferritin

Details

• Internal ID: 049f5093-d02c-4ae4-847e-ac925ed9cbd5
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: 4-[[6-amino-1-[[1-[[1-[[1-[[5-amino-1-[[1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-[[2-[[6-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]hexanoyl]amino]acetyl]amino]-4-oxobutanoic acid
• InChI: InChI=1S/C51H89N15O13S/c1-8-29(5)42(50(78)63-36(16-17-38(55)68)46(74)59-32(26-67)22-31-24-56-27-58-31)66-49(77)41(28(3)4)64-51(79)43(30(6)9-2)65-47(75)35(15-11-13-20-53)62-48(76)37(23-40(70)71)60-39(69)25-57-45(73)34(14-10-12-19-52)61-44(72)33(54)18-21-80-7/h24,26-30,32-37,41-43H,8-23,25,52-54H2,1-7H3,(H2,55,68)(H,56,58)(H,57,73)(H,59,74)(H,60,69)(H,61,72)(H,62,76)(H,63,78)(H,64,79)(H,65,75)(H,66,77)(H,70,71)
• InChI Key: RMHSCAZOUHDWNT-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₅₁H₈₉N₁₅O₁₃S
• Molecular Weight: 1152.40 g/mol
• Exact Mass: 1151.64849913 g/mol
• Topological Polar Surface Area (TPSA): 491.00 Ų
• XlogP: -4.20
• Atomic LogP (AlogP): -3.03
• H-Bond Acceptor: 17
• H-Bond Donor: 15
• Rotatable Bonds: 42

Synonyms

• 4-((6-amino-1-((1-((1-((1-((5-amino-1-((1-(1H-imidazol-5-yl)-3-oxopropan-2-yl)amino)-1,5-dioxopentan-2-yl)amino)-3-methyl-1-oxopentan-2-yl)amino)-3-methyl-1-oxobutan-2-yl)amino)-3-methyl-1-oxopentan-2-yl)amino)-1-oxohexan-2-yl)amino)-3-((2-((6-amino-2-((2-amino-4-methylsulfanylbutanoyl)amino)hexanoyl)amino)acetyl)amino)-4-oxobutanoic acid
• 4-[[6-amino-1-[[1-[[1-[[1-[[5-amino-1-[[1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-[[2-[[6-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]hexanoyl]amino]acetyl]amino]-4-oxobutanoic acid
• RefChem:116150
• CHEBI:227299
• 4-[[6-amino-1-[[1-[[1-[[1-[[5-amino-1-[[1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-[[2-[[6-amino-2-[(2-amino-4-methylsulanylbutanoyl)amino]hexanoyl]amino]acetyl]amino]-4-oxobutanoic acid

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8288	82.88%
Caco-2	-	0.8644	86.44%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Lysosomes	0.5169	51.69%
OATP2B1 inhibitior	-	0.8591	85.91%
OATP1B1 inhibitior	+	0.7819	78.19%
OATP1B3 inhibitior	+	0.9368	93.68%
MATE1 inhibitior	-	0.9009	90.09%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.9546	95.46%
P-glycoprotein inhibitior	+	0.7428	74.28%
P-glycoprotein substrate	+	0.8397	83.97%
CYP3A4 substrate	+	0.6884	68.84%
CYP2C9 substrate	-	0.6100	61.00%
CYP2D6 substrate	-	0.8493	84.93%
CYP3A4 inhibition	-	0.9667	96.67%
CYP2C9 inhibition	-	0.8699	86.99%
CYP2C19 inhibition	-	0.8684	86.84%
CYP2D6 inhibition	-	0.9205	92.05%
CYP1A2 inhibition	-	0.8731	87.31%
CYP2C8 inhibition	+	0.7319	73.19%
CYP inhibitory promiscuity	-	0.9907	99.07%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8200	82.00%
Carcinogenicity (trinary)	Non-required	0.6419	64.19%
Eye corrosion	-	0.9855	98.55%
Eye irritation	-	0.8970	89.70%
Skin irritation	-	0.7933	79.33%
Skin corrosion	-	0.9272	92.72%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6481	64.81%
Micronuclear	+	0.5900	59.00%
Hepatotoxicity	-	0.5698	56.98%
skin sensitisation	-	0.8673	86.73%
Respiratory toxicity	+	0.7667	76.67%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.8250	82.50%
Nephrotoxicity	-	0.7782	77.82%
Acute Oral Toxicity (c)	III	0.6204	62.04%
Estrogen receptor binding	+	0.7271	72.71%
Androgen receptor binding	+	0.7006	70.06%
Thyroid receptor binding	+	0.5794	57.94%
Glucocorticoid receptor binding	+	0.6140	61.40%
Aromatase binding	+	0.7140	71.40%
PPAR gamma	+	0.7248	72.48%
Honey bee toxicity	-	0.7662	76.62%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	-	0.5130	51.30%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.63%	98.95%
CHEMBL4801	P29466	Caspase-1	99.33%	96.85%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	99.32%	97.23%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.61%	96.09%
CHEMBL1255126	O15151	Protein Mdm4	97.48%	90.20%
CHEMBL3776	Q14790	Caspase-8	97.22%	97.06%
CHEMBL3060	Q9Y345	Glycine transporter 2	96.77%	99.17%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	96.35%	98.94%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	96.14%	98.33%
CHEMBL230	P35354	Cyclooxygenase-2	95.91%	89.63%
CHEMBL2514	O95665	Neurotensin receptor 2	95.91%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.66%	94.45%
CHEMBL3038469	P24941	CDK2/Cyclin A	95.14%	91.38%
CHEMBL3359	P21462	Formyl peptide receptor 1	95.12%	93.56%
CHEMBL236	P41143	Delta opioid receptor	94.49%	99.35%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	94.45%	100.00%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	94.20%	97.21%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	93.96%	96.00%
CHEMBL2334	P42574	Caspase-3	93.19%	98.25%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	93.18%	88.42%
CHEMBL4816	Q9Y243	Serine/threonine-protein kinase AKT3	92.71%	96.28%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	92.50%	96.90%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.43%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	92.16%	90.17%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	90.89%	90.71%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	90.32%	89.34%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	89.20%	93.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.60%	95.56%
CHEMBL2413	P32246	C-C chemokine receptor type 1	88.33%	89.50%
CHEMBL2208	P49137	MAP kinase-activated protein kinase 2	88.05%	95.20%
CHEMBL1907589	P17787	Neuronal acetylcholine receptor; alpha4/beta2	87.90%	94.55%
CHEMBL2094135	Q96BI3	Gamma-secretase	87.49%	98.05%
CHEMBL4581	P52732	Kinesin-like protein 1	87.34%	93.18%
CHEMBL2664	P23526	Adenosylhomocysteinase	87.13%	86.67%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	86.43%	96.00%
CHEMBL3308	P55212	Caspase-6	84.85%	97.56%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	84.64%	95.00%
CHEMBL1781	P11387	DNA topoisomerase I	84.60%	97.00%
CHEMBL2535	P11166	Glucose transporter	84.57%	98.75%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	84.55%	93.03%
CHEMBL2885	P07451	Carbonic anhydrase III	83.98%	87.45%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	83.88%	92.29%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	83.85%	82.69%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.59%	100.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.44%	95.50%
CHEMBL3891	P07384	Calpain 1	82.76%	93.04%
CHEMBL255	P29275	Adenosine A2b receptor	82.25%	98.59%
CHEMBL4662	P28074	Proteasome Macropain subunit MB1	82.16%	93.85%
CHEMBL3018	Q9Y5Y6	Matriptase	81.33%	98.33%
CHEMBL3437	Q16853	Amine oxidase, copper containing	81.13%	94.00%
CHEMBL3784	Q09472	Histone acetyltransferase p300	81.10%	93.33%
CHEMBL3492	P49721	Proteasome Macropain subunit	80.96%	90.24%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	80.42%	85.30%

Plants that contains it

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Cross-Links

• PubChem: 139586731
• LOTUS: LTS0026648
• wikiData: Q105181536