benzylcarbonyl-Val-D-Cys(O3H)-Ala-D-Leu(3S-OH)-Gly-D-Ala-Phe-OH
| Internal ID | f5630911-0ba3-43d2-998f-536e75f6dba5 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
| IUPAC Name | (2S)-2-[[(2R)-2-[[2-[[(2R,3S)-3-hydroxy-4-methyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoyl]amino]-3-sulfopropanoyl]amino]propanoyl]amino]pentanoyl]amino]acetyl]amino]propanoyl]amino]-3-phenylpropanoic acid |
| SMILES (Canonical) | CC(C)C(C(C(=O)NCC(=O)NC(C)C(=O)NC(CC1=CC=CC=C1)C(=O)O)NC(=O)C(C)NC(=O)C(CS(=O)(=O)O)NC(=O)C(C(C)C)NC(=O)CC2=CC=CC=C2)O |
| SMILES (Isomeric) | C[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)NC(=O)CNC(=O)[C@@H]([C@H](C(C)C)O)NC(=O)[C@H](C)NC(=O)[C@@H](CS(=O)(=O)O)NC(=O)[C@H](C(C)C)NC(=O)CC2=CC=CC=C2 |
| InChI | InChI=1S/C39H55N7O13S/c1-21(2)31(45-29(47)18-26-15-11-8-12-16-26)38(54)44-28(20-60(57,58)59)36(52)42-24(6)35(51)46-32(33(49)22(3)4)37(53)40-19-30(48)41-23(5)34(50)43-27(39(55)56)17-25-13-9-7-10-14-25/h7-16,21-24,27-28,31-33,49H,17-20H2,1-6H3,(H,40,53)(H,41,48)(H,42,52)(H,43,50)(H,44,54)(H,45,47)(H,46,51)(H,55,56)(H,57,58,59)/t23-,24+,27+,28-,31+,32-,33+/m1/s1 |
| InChI Key | LDYZAOFAJYXPFY-LVIJEMCTSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C39H55N7O13S |
| Molecular Weight | 862.00 g/mol |
| Exact Mass | 861.35785601 g/mol |
| Topological Polar Surface Area (TPSA) | 324.00 Ų |
| XlogP | 0.60 |
| There are no found synonyms. |
| 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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 99.86% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 99.18% | 90.17% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 98.79% | 89.63% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 94.79% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.68% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 93.05% | 96.00% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 92.89% | 96.67% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 91.26% | 89.33% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 90.48% | 90.20% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 88.90% | 98.33% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 87.32% | 85.31% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.14% | 93.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.16% | 99.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.88% | 85.14% |
| CHEMBL3308 | P55212 | Caspase-6 | 84.21% | 97.56% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.90% | 95.50% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.60% | 94.73% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.75% | 97.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.60% | 91.11% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 82.35% | 97.23% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 80.60% | 95.83% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.39% | 96.09% |
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.
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| There are no matching plants. |
| PubChem | 57331969 |
| LOTUS | LTS0062223 |
| wikiData | Q75059134 |