SB-203208
| Internal ID | b8e842f5-90cb-4db1-a2f4-ef71ed5d8910 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Isoleucine and derivatives |
| IUPAC Name | (4aR,6S,7R,7aS)-7-[[2-[[(2S,3S)-2-amino-3-methylpentanoyl]sulfamoyl]acetyl]amino]-6-[(2S,3S)-2-amino-3-phenylbutanoyl]oxy-4-carbamoyl-2-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyridine-7-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H42N6O9S/c1-5-15(2)23(30)26(38)34-45(42,43)14-22(36)33-29(28(40)41)20-13-35(4)12-19(25(32)37)18(20)11-21(29)44-27(39)24(31)16(3)17-9-7-6-8-10-17/h6-10,12,15-16,18,20-21,23-24H,5,11,13-14,30-31H2,1-4H3,(H2,32,37)(H,33,36)(H,34,38)(H,40,41)/t15-,16-,18-,20+,21-,23-,24-,29+/m0/s1 |
| InChI Key | UEPCEXDSBHEBAB-DLKTYGRBSA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C29H42N6O9S |
| Molecular Weight | 650.70 g/mol |
| Exact Mass | 650.27339811 g/mol |
| Topological Polar Surface Area (TPSA) | 263.00 Ų |
| XlogP | -2.10 |
| SB 203208 |
| RefChem:931349 |
| 277753-33-0 |
| CHEBI:226915 |
| (4aR,6S,7R,7aS)-7-[[2-[[(2S,3S)-2-amino-3-methylpentanoyl]sulamoyl]acetyl]amino]-6-[(2S,3S)-2-amino-3-phenylbutanoyl]oxy-4-carbamoyl-2-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyridine-7-carboxylic acid |
| (4Ar,6S,7R,7aS)-7-[[2-[[(2S,3S)-2-amino-3-methylpentanoyl]sulfamoyl]acetyl]amino]-6-[(2S,3S)-2-amino-3-phenylbutanoyl]oxy-4-carbamoyl-2-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyridine-7-carboxylic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.62% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.02% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.69% | 90.17% |
| CHEMBL261 | P00915 | Carbonic anhydrase I | 95.60% | 96.76% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.45% | 98.95% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 89.56% | 94.08% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.84% | 96.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.34% | 93.56% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 88.13% | 93.03% |
| CHEMBL5028 | O14672 | ADAM10 | 87.18% | 97.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.98% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.30% | 91.19% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 85.84% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.36% | 100.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 83.09% | 95.93% |
| CHEMBL274 | P51681 | C-C chemokine receptor type 5 | 82.53% | 98.77% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 82.05% | 100.00% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 81.98% | 95.83% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.94% | 96.47% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.82% | 93.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.46% | 97.25% |
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.
To see more specific details click the taxa you are interested in.
| There are no matching plants. |
| PubChem | 10628031 |
| LOTUS | LTS0080018 |
| wikiData | Q105271050 |