H-Pyr-Gln-Asp-Tyr(SO3H)-Thr-Gly-Ala-His-Met-Asp-Phe-NH2

Details

• Internal ID: 599b21f5-7946-467e-a86a-fe1c8cd76288
• Taxonomy: Organic Polymers > Polypeptides
• IUPAC Name: (3S)-3-[[(2S)-5-amino-5-oxo-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-[[(2S)-1-[[(2S,3R)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-(4-sulfooxyphenyl)propan-2-yl]amino]-4-oxobutanoic acid
• InChI: InChI=1S/C56H75N15O22S2/c1-27(48(81)67-38(21-31-24-59-26-61-31)52(85)65-35(17-18-94-3)51(84)70-39(22-44(76)77)53(86)66-36(47(58)80)19-29-7-5-4-6-8-29)62-43(75)25-60-56(89)46(28(2)72)71-55(88)37(20-30-9-11-32(12-10-30)93-95(90,91)92)68-54(87)40(23-45(78)79)69-50(83)34(13-15-41(57)73)64-49(82)33-14-16-42(74)63-33/h4-12,24,26-28,33-40,46,72H,13-23,25H2,1-3H3,(H2,57,73)(H2,58,80)(H,59,61)(H,60,89)(H,62,75)(H,63,74)(H,64,82)(H,65,85)(H,66,86)(H,67,81)(H,68,87)(H,69,83)(H,70,84)(H,71,88)(H,76,77)(H,78,79)(H,90,91,92)/t27-,28+,33-,34-,35-,36-,37-,38-,39-,40-,46-/m0/s1
• InChI Key: NKOLYCGOPOQKRH-SIQYUGDLSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₆H₇₅N₁₅O₂₂S₂
• Molecular Weight: 1374.40 g/mol
• Exact Mass: 1373.46525143 g/mol
• Topological Polar Surface Area (TPSA): 627.00 Ų
• XlogP: -5.20

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.94%	98.95%
CHEMBL4040	P28482	MAP kinase ERK2	99.81%	83.82%
CHEMBL221	P23219	Cyclooxygenase-1	99.43%	90.17%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	99.42%	97.64%
CHEMBL230	P35354	Cyclooxygenase-2	98.21%	89.63%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	97.95%	97.23%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.57%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	97.35%	97.09%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	97.26%	88.42%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	97.24%	95.56%
CHEMBL1255126	O15151	Protein Mdm4	97.18%	90.20%
CHEMBL259	P32245	Melanocortin receptor 4	96.85%	95.38%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.04%	94.45%
CHEMBL5103	Q969S8	Histone deacetylase 10	95.87%	90.08%
CHEMBL4361	Q07820	Induced myeloid leukemia cell differentiation protein Mcl-1	95.60%	95.52%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	94.72%	98.33%
CHEMBL4588	P22894	Matrix metalloproteinase 8	93.81%	94.66%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	93.76%	93.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	93.38%	96.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.30%	99.17%
CHEMBL4777	P25929	Neuropeptide Y receptor type 1	93.16%	96.67%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.91%	91.11%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	92.90%	82.69%
CHEMBL255	P29275	Adenosine A2b receptor	92.80%	98.59%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	91.95%	91.81%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.68%	99.23%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	91.61%	97.14%
CHEMBL2179	P04062	Beta-glucocerebrosidase	91.38%	85.31%
CHEMBL2535	P11166	Glucose transporter	91.10%	98.75%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	90.65%	100.00%
CHEMBL5939	Q9NZ08	Endoplasmic reticulum aminopeptidase 1	90.49%	100.00%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	89.78%	98.94%
CHEMBL3729	P22748	Carbonic anhydrase IV	88.89%	99.23%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	88.15%	93.03%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.15%	95.89%
CHEMBL2514	O95665	Neurotensin receptor 2	86.74%	100.00%
CHEMBL3310	Q96DB2	Histone deacetylase 11	86.62%	88.56%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	86.12%	96.25%
CHEMBL2803	P43403	Tyrosine-protein kinase ZAP-70	85.83%	82.50%
CHEMBL3437	Q16853	Amine oxidase, copper containing	84.92%	94.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.33%	95.89%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	83.06%	98.24%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	82.75%	96.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.60%	93.56%
CHEMBL2094135	Q96BI3	Gamma-secretase	82.47%	98.05%
CHEMBL5028	O14672	ADAM10	82.37%	97.50%
CHEMBL236	P41143	Delta opioid receptor	82.37%	99.35%
CHEMBL4447	Q9Y337	Kallikrein 5	82.36%	87.50%
CHEMBL5701	Q9H2K8	Serine/threonine-protein kinase TAO3	81.74%	96.67%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.31%	90.71%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.30%	95.50%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	80.10%	92.67%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101008409
• LOTUS: LTS0083778
• wikiData: Q105180683