Competence and sporulation factor

Details

• Internal ID: 06ba2c52-48bb-4111-bffb-5506c51eb3ae
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
• IUPAC Name: (4S)-4-azaniumyl-5-[[(2S)-1-[[2-[[(2S)-1-[[(1S,2R)-1-carboxylato-2-hydroxypropyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneazaniumyl)-1-oxopentan-2-yl]amino]-5-oxopentanoate
• SMILES (Canonical): CC(C(C(=O)[O-])NC(=O)C(CCSC)NC(=O)CNC(=O)C(CCC[NH+]=C(N)N)NC(=O)C(CCC(=O)[O-])[NH3+])O
• SMILES (Isomeric): C[C@H]([C@@H](C(=O)[O-])NC(=O)[C@H](CCSC)NC(=O)CNC(=O)[C@H](CCC[NH+]=C(N)N)NC(=O)[C@H](CCC(=O)[O-])[NH3+])O
• InChI: InChI=1S/C22H40N8O9S/c1-11(31)17(21(38)39)30-20(37)14(7-9-40-2)28-15(32)10-27-19(36)13(4-3-8-26-22(24)25)29-18(35)12(23)5-6-16(33)34/h11-14,17,31H,3-10,23H2,1-2H3,(H,27,36)(H,28,32)(H,29,35)(H,30,37)(H,33,34)(H,38,39)(H4,24,25,26)/t11-,12+,13+,14+,17+/m1/s1
• InChI Key: UADFBAYKKYBIBS-RVFOSREFSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₄₀N₈O₉S
• Molecular Weight: 592.70 g/mol
• Exact Mass: 592.26389606 g/mol
• Topological Polar Surface Area (TPSA): 336.00 Ų
• XlogP: -4.80
• Atomic LogP (AlogP): -9.28
• H-Bond Acceptor: 10
• H-Bond Donor: 9
• Rotatable Bonds: 20

Synonyms

• Glu-Arg-Gly-Met-Thr zwitterion
• CHEBI:191852
• L-glutamyl-L-arginyl-glycyl-L-methionyl-L-threonine

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.6358	63.58%
Caco-2	-	0.8812	88.12%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.5750	57.50%
OATP2B1 inhibitior	+	0.5733	57.33%
OATP1B1 inhibitior	+	0.8251	82.51%
OATP1B3 inhibitior	+	0.9409	94.09%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.7284	72.84%
P-glycoprotein inhibitior	+	0.6570	65.70%
P-glycoprotein substrate	+	0.7325	73.25%
CYP3A4 substrate	+	0.6586	65.86%
CYP2C9 substrate	-	0.8023	80.23%
CYP2D6 substrate	-	0.8406	84.06%
CYP3A4 inhibition	-	0.9577	95.77%
CYP2C9 inhibition	-	0.7898	78.98%
CYP2C19 inhibition	-	0.7538	75.38%
CYP2D6 inhibition	-	0.8772	87.72%
CYP1A2 inhibition	-	0.8621	86.21%
CYP2C8 inhibition	-	0.5710	57.10%
CYP inhibitory promiscuity	-	0.9933	99.33%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.8200	82.00%
Carcinogenicity (trinary)	Non-required	0.6561	65.61%
Eye corrosion	-	0.9815	98.15%
Eye irritation	-	0.9276	92.76%
Skin irritation	-	0.8004	80.04%
Skin corrosion	-	0.9352	93.52%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5000	50.00%
Micronuclear	+	0.6000	60.00%
Hepatotoxicity	-	0.6598	65.98%
skin sensitisation	-	0.8651	86.51%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	-	0.5182	51.82%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	-	0.7818	78.18%
Acute Oral Toxicity (c)	III	0.6320	63.20%
Estrogen receptor binding	+	0.5778	57.78%
Androgen receptor binding	-	0.5959	59.59%
Thyroid receptor binding	+	0.5656	56.56%
Glucocorticoid receptor binding	-	0.5172	51.72%
Aromatase binding	+	0.6606	66.06%
PPAR gamma	+	0.6061	60.61%
Honey bee toxicity	-	0.7377	73.77%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	-	0.8540	85.40%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.01%	98.95%
CHEMBL4040	P28482	MAP kinase ERK2	98.69%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.24%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.36%	94.45%
CHEMBL2094135	Q96BI3	Gamma-secretase	95.74%	98.05%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.40%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.52%	91.11%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	92.29%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	90.82%	93.56%
CHEMBL2973	O75116	Rho-associated protein kinase 2	90.73%	96.73%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	89.79%	97.23%
CHEMBL236	P41143	Delta opioid receptor	89.47%	99.35%
CHEMBL4816	Q9Y243	Serine/threonine-protein kinase AKT3	89.41%	96.28%
CHEMBL2413	P32246	C-C chemokine receptor type 1	89.07%	89.50%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	88.83%	92.29%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	88.78%	96.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	88.64%	90.71%
CHEMBL2514	O95665	Neurotensin receptor 2	87.79%	100.00%
CHEMBL230	P35354	Cyclooxygenase-2	87.69%	89.63%
CHEMBL3437	Q16853	Amine oxidase, copper containing	87.51%	94.00%
CHEMBL1255126	O15151	Protein Mdm4	87.44%	90.20%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	87.30%	97.21%
CHEMBL4588	P22894	Matrix metalloproteinase 8	86.60%	94.66%
CHEMBL3018	Q9Y5Y6	Matriptase	85.08%	98.33%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	84.72%	96.90%
CHEMBL340	P08684	Cytochrome P450 3A4	83.83%	91.19%
CHEMBL5701	Q9H2K8	Serine/threonine-protein kinase TAO3	83.70%	96.67%
CHEMBL259	P32245	Melanocortin receptor 4	83.51%	95.38%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	83.20%	98.33%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	82.89%	95.71%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	82.07%	89.34%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	82.07%	96.00%
CHEMBL204	P00734	Thrombin	81.57%	96.01%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.28%	95.50%
CHEMBL4608	P33032	Melanocortin receptor 5	81.26%	97.00%
CHEMBL1795117	Q8TEK3	Histone-lysine N-methyltransferase, H3 lysine-79 specific	80.73%	93.56%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	80.50%	95.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.41%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163358934
• LOTUS: LTS0169944
• wikiData: Q105268645