Showing drug card for ACETOPHENONE (DB04619)
Legend: drug field target field enzyme field
| Version | 2.5 |
| Creation Date | 2007-09-11 17:49:01 |
| Update Date | 2008-08-26 16:37:17 |
| Primary Accession Number | DB04619 |
| Secondary Accession Number | Not Available |
| Name | ACETOPHENONE |
| Drug Type |
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| Description | Not Available |
| Synonyms | Not Available |
| Brand Names | Not Available |
| Brand Mixtures | Not Available |
| Chemical IUPAC Name | 1-phenylethanone |
| Chemical Formula | C8H8O |
| Chemical Structure | |
| CAS Registry Number | Not Available |
| InChI Identifier | InChI=1/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3 |
| InChI Key | KWOLFJPFCHCOCG-UHFFFAOYAT |
| KEGG Drug | Not Available |
| KEGG Compound | Not Available |
| PubChem Compound | 7410  |
| PubChem Substance | 7885659 |
| ChEBI ID | Not Available |
| PharmGKB ID | Not Available |
| HET ID | AC0 |
| GenBank ID | Not Available |
| Drug ID Number [DIN] | Not Available |
| RxList Link | Not Available |
| PDRhealth Link | Not Available |
| Wikipedia Link | Not Available |
| FDA Label | Not Available |
| Material Safety Data Sheet (MSDS) | Not Available |
| Synthesis Reference | Not Available |
| Average Molecular Weight | 120.1485 |
| Monoisotopic Molecular Weight | 120.0575 |
| State | Solid |
| Melting Point | Not Available |
| Experimental Water Solubility | Not Available Source: PhysProp |
| Predicted Water Solubility | 1.36e+00 mg/mL Calculated using ALOGPS |
| Experimental LogP/Hydrophobicity | Not Available Source: PhysProp |
| Predicted LogP | 1.65 Calculated using ALOGPS |
| Experimental LogS | Not Available |
| Predicted LogS | -1.95 Calculated using ALOGPS |
| Experimental Caco2 Permeability | Not Available |
| pKa/Isoelectric Point | Not Available |
| Mass Spectrum | Not Available |
| MOL File | Show | Download |
| SDF File | Show | Download |
| PDB File | Show | Download |
| 2D Structure | |
| 3D Structure | |
| Experimental PDB ID | Not Available |
| Isomeric SMILES | CC(=O)C1=CC=CC=C1 |
| Canonical SMILES | CC(=O)C1=CC=CC=C1 |
| Drug Category |
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| ATC Codes | Not Available |
| AHFS Codes | Not Available |
| Indication | Not Available |
| Pharmacology | Not Available |
| Mechanism of Action | Not Available |
| Absorption | Not Available |
| Toxicity | Not Available |
| Protein Binding | Not Available |
| Biotransformation | Not Available |
| Half Life | Not Available |
| Dosage Forms | Not Available |
| Patient Information | Not Available |
| Contraindications | Not Available |
| Interactions | Not Available |
| Drug Interactions | Not Available |
| Food Interactions | Not Available |
| Pathways | Not Available |
| General References | Not Available |
| Organisms Affected | Not Available |
| Targets |
| Drug Target 1 [top] | |||||||
|---|---|---|---|---|---|---|---|
| Target 1 ID | 5719 | ||||||
| Target 1 Name | R-specific alcohol dehydrogenase | ||||||
| Target 1 Synonyms | Not Available | ||||||
| Target 1 Gene Name | radh | ||||||
| Target 1 Protein Sequence |
>R-specific alcohol dehydrogenase
MSNRLDGKVAIITGGTLGIGLAIATKFVEEGAKVMITGRHSDVGEKAAKSVGTPDQIQFF QHDSSDEDGWTKLFDATEKAFGPVSTLVNNAGIAVNKSVEETTTAEWRKLLAVNLDGVFF GTRLGIQRMKNKGLGASIINMSSIEGFVGDPSLGAYNASKGAVRIMSKSAALDCALKDYD VRVNTVHPGYIKTPLVDDLPGAEEAMSQRTKTPMGHIGEPNDIAYICVYLASNESKFATG SEFVVDGGYTAQ |
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| Target 1 Number of Residues | 256 | ||||||
| Target 1 Molecular Weight | 26759 | ||||||
| Target 1 Theoretical pI | 5.36 | ||||||
| Target 1 GO Classification |
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| Target 1 General Function | Involved in oxidoreductase activity | ||||||
| Target 1 Specific Function | Not Available | ||||||
| Target 1 Pathways | Not Available | ||||||
| Target 1 Reactions | Not Available | ||||||
| Target 1 Pfam Domain Function |
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| Target 1 Signals |
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| Target 1 Transmembrane Regions |
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| Target 1 Essentiality | Essential | ||||||
| Target 1 GenBank ID Protein | Not Available | ||||||
| Target 1 UniProtKB/Swiss-Prot ID | Q84EX5 |
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| Target 1 UniProtKB/Swiss-Prot Entry Name | Q84EX5_LACBR |
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| Target 1 PDB ID | 1NXQ |
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| Target 1 PDB File | Show | ||||||
| Target 1 3D Structure | |||||||
| Target 1 Cellular Location | Not Available | ||||||
| Target 1 Gene Sequence |
>759 bp
ATGTCTAACCGTTTGGATGGTAAGGTAGCAATCATTACAGGTGGTACGTTGGGTATCGGT TTAGCTATCGCCACGAAGTTCGTTGAAGAAGGGGCTAAGGTCATGATTACCGGCCGGCAC AGCGATGTTGGTGAAAAAGCAGCTAAGAGTGTCGGCACTCCTGATCAGATTCAATTTTTC CAACATGATTCTTCCGATGAAGACGGCTGGACGAAATTATTCGATGCAACGGAAAAAGCC TTTGGCCCAGTTTCTACATTAGTTAATAACGCTGGGATCGCGGTTAACAAGAGTGTCGAA GAAACCACGACTGCTGAATGGCGTAAATTATTAGCCGTCAACCTTGATGGTGTCTTCTTC GGTACCCGATTAGGGATTCAACGGATGAAGAACAAAGGCTTAGGGGCTTCCATCATCAAC ATGTCTTCGATCGAAGGCTTTGTGGGTGATCCTAGCTTAGGGGCTTACAACGCATCTAAA GGGGCCGTACGGATTATGTCCAAGTCAGCTGCCTTAGATTGTGCCCTAAAGGACTACGAT GTTCGGGTAAACACTGTTCACCCTGGCTACATCAAGACACCATTGGTTGATGACCTACCA GGGGCCGAAGAAGCGATGTCACAACGGACCAAGACGCCAATGGGCCATATCGGTGAACCT AACGATATTGCCTACATCTGTGTTTACTTGGCTTCTAACGAATCTAAATTTGCAACGGGT TCTGAATTCGTAGTTGACGGTGGCTACACTGCTCAATAG |
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| Target 1 GenBank Gene ID | |||||||
| Target 1 GeneCard ID | Not Available | ||||||
| Target 1 GenAtlas ID | Not Available | ||||||
| Target 1 HGNC ID | Not Available | ||||||
| Target 1 Chromosome Location | Not Available | ||||||
| Target 1 Locus | Not Available | ||||||
| Target 1 SNPs | SNPJam Report |
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| Target 1 General References | Not Available | ||||||
| Target 1 Drug References | Not Available | ||||||