In ZINC since | Heavy atoms | Benign functionality |
---|---|---|
October 3rd, 2005 | 21 | Yes |
Popular Name: DEHYDROABIETYLAMINE DEHYDROABIETYLAMINE
Find On: PubMed — Wikipedia — Google
CAS Numbers: 1446-61-3 , 2026-24-6 , 35928-32-6 , 99306-87-3 , [1446-61-3] , [99306-87-3]
(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methanamine
(7-isopropyl-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methanamine
18-aminoabieta-8,11,13-triene sulfate
Type pH range | xlogP | Des A‑Pol Apolar desolvation (kcal/mol) | Des Pol Polar desolvation (kcal/mol) | H Don H-bond donors | H Acc H-bond acceptors | Chg Net charge | tPSA (Ų) | MWT Molecular weight (g/mol) | RB Rotatable bonds | DL |
---|---|---|---|---|---|---|---|---|---|---|
Ref Reference (pH 7) | 5.23 | 9.42 | -46.88 | 3 | 1 | 1 | 28 | 286.483 | 2 | ↓ |
Note Type | Comments | Provided By |
---|---|---|
Purity | 90% | Fluorochem |
Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
---|---|---|---|---|---|
LOX5-6-E | Arachidonate 5-lipoxygenase (cluster #6 Of 6), Eukaryotic | Eukaryotes | 8000 | 0.34 | Binding ≤ 10μM |
PDK1-1-E | Pyruvate Dehydrogenase Kinase Isoform 1 (cluster #1 Of 3), Eukaryotic | Eukaryotes | 9500 | 0.33 | Binding ≤ 10μM |
PDK2-1-E | Pyruvate Dehydrogenase Kinase Isoform 2 (cluster #1 Of 2), Eukaryotic | Eukaryotes | 9500 | 0.33 | Binding ≤ 10μM |
PDK3-1-E | Pyruvate Dehydrogenase Kinase Isoform 3 (cluster #1 Of 2), Eukaryotic | Eukaryotes | 9500 | 0.33 | Binding ≤ 10μM |
PDK4-1-E | Pyruvate Dehydrogenase Kinase Isoform 4 (cluster #1 Of 2), Eukaryotic | Eukaryotes | 9500 | 0.33 | Binding ≤ 10μM |
Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
---|---|---|---|---|---|
LOX5_RAT | P12527 | Arachidonate 5-lipoxygenase, Rat | 8000 | 0.34 | Binding ≤ 10μM |
PDK1_HUMAN | Q15118 | Pyruvate Dehydrogenase Kinase Isoform 1, Human | 9500 | 0.33 | Binding ≤ 10μM |
PDK2_HUMAN | Q15119 | Pyruvate Dehydrogenase Kinase Isoform 2, Human | 9500 | 0.33 | Binding ≤ 10μM |
PDK3_HUMAN | Q15120 | Pyruvate Dehydrogenase Kinase Isoform 3, Human | 9500 | 0.33 | Binding ≤ 10μM |
PDK4_HUMAN | Q16654 | Pyruvate Dehydrogenase Kinase Isoform 4, Human | 9500 | 0.33 | Binding ≤ 10μM |
Description | Species |
---|---|
Regulation of pyruvate dehydrogenase (PDH) complex |