Tendamistat
| Internal ID | 8ccb936b-fad3-4197-b9a8-12dea5e5457a |
| Taxonomy | Organic Polymers > Polypeptides |
| IUPAC Name | (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-1-hydroxy-3-methylbutylidene]amino]-1,3-dihydroxybutylidene]amino]-1-hydroxy-4-methylpentylidene]amino]-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino]-1,5-dihydroxy-5-iminopentylidene]amino]-1,3-dihydroxypropylidene]amino]-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino]-5-carbamimidamido-1-hydroxypentylidene]amino]-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino]-1,3-dihydroxypropylidene]amino]-1,5-dihydroxy-5-iminopentylidene]amino]-1-hydroxypropylidene]amino]-4-[(2S)-1-(carboxymethylimino)-1,4-dihydroxy-4-iminobutan-2-yl]imino-4-hydroxybutanoic acid |
| SMILES (Canonical) | CC(C)CC(C(=NC(CC1=CC=C(C=C1)O)C(=NC(CCC(=N)O)C(=NC(CO)C(=NC(CC2=CNC3=CC=CC=C32)C(=NC(CCCNC(=N)N)C(=NC(CC4=CC=C(C=C4)O)C(=NC(CO)C(=NC(CCC(=N)O)C(=NC(C)C(=NC(CC(=O)O)C(=NC(CC(=N)O)C(=NCC(=O)O)O)O)O)O)O)O)O)O)O)O)O)O)N=C(C(C(C)O)N=C(C(C(C)C)N)O)O |
| SMILES (Isomeric) | C[C@H]([C@@H](C(=N[C@@H](CC(C)C)C(=N[C@@H](CC1=CC=C(C=C1)O)C(=N[C@@H](CCC(=N)O)C(=N[C@@H](CO)C(=N[C@@H](CC2=CNC3=CC=CC=C32)C(=N[C@@H](CCCNC(=N)N)C(=N[C@@H](CC4=CC=C(C=C4)O)C(=N[C@@H](CO)C(=N[C@@H](CCC(=N)O)C(=N[C@@H](C)C(=N[C@@H](CC(=O)O)C(=N[C@@H](CC(=N)O)C(=NCC(=O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)N=C([C@H](C(C)C)N)O)O |
| InChI | InChI=1S/C79H114N22O26/c1-36(2)26-50(98-78(127)64(39(6)104)101-77(126)63(83)37(3)4)70(119)95-51(27-40-13-17-43(105)18-14-40)71(120)91-49(22-24-59(81)108)69(118)99-57(35-103)76(125)96-53(29-42-32-87-46-11-8-7-10-45(42)46)73(122)90-47(12-9-25-86-79(84)85)68(117)94-52(28-41-15-19-44(106)20-16-41)72(121)100-56(34-102)75(124)92-48(21-23-58(80)107)67(116)89-38(5)65(114)93-55(31-61(110)111)74(123)97-54(30-60(82)109)66(115)88-33-62(112)113/h7-8,10-11,13-20,32,36-39,47-57,63-64,87,102-106H,9,12,21-31,33-35,83H2,1-6H3,(H2,80,107)(H2,81,108)(H2,82,109)(H,88,115)(H,89,116)(H,90,122)(H,91,120)(H,92,124)(H,93,114)(H,94,117)(H,95,119)(H,96,125)(H,97,123)(H,98,127)(H,99,118)(H,100,121)(H,101,126)(H,110,111)(H,112,113)(H4,84,85,86)/t38-,39+,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,63-,64-/m0/s1 |
| InChI Key | QFVHHVFVZLFPHM-UCEBDAAVSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C79H114N22O26 |
| Molecular Weight | 1787.90 g/mol |
| Exact Mass | 1786.82746183 g/mol |
| Topological Polar Surface Area (TPSA) | 868.00 Ų |
| XlogP | 0.90 |
| 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 | 99.93% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.77% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.24% | 96.09% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 99.13% | 90.20% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 97.90% | 91.81% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.93% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.81% | 95.56% |
| CHEMBL2535 | P11166 | Glucose transporter | 95.08% | 98.75% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 94.99% | 85.00% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 94.01% | 94.62% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 93.75% | 94.08% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 93.54% | 83.82% |
| CHEMBL1293287 | P14735 | Insulin-degrading enzyme | 91.04% | 88.10% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 90.28% | 94.23% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 89.56% | 96.47% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 89.30% | 83.10% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.69% | 94.45% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 88.39% | 100.00% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 88.21% | 97.23% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 87.88% | 95.50% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 86.75% | 100.00% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 86.25% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.23% | 100.00% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 84.33% | 96.25% |
| CHEMBL3837 | P07711 | Cathepsin L | 83.73% | 96.61% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.31% | 90.17% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 83.00% | 96.90% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 82.97% | 93.10% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 82.91% | 92.08% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 82.53% | 90.24% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 81.95% | 92.29% |
| CHEMBL222 | P23975 | Norepinephrine transporter | 81.46% | 96.06% |
| CHEMBL3286 | P00749 | Urokinase-type plasminogen activator | 81.45% | 97.88% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.18% | 91.19% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.01% | 93.56% |
| CHEMBL3891 | P07384 | Calpain 1 | 80.31% | 93.04% |
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 | 100943155 |
| LOTUS | LTS0121259 |
| wikiData | Q83027612 |