In ZINC since | Heavy atoms | Benign functionality |
---|---|---|
February 3rd, 2009 | 18 | Yes |
Popular Name: methyl 1-benzyl-4-hydroxy-5-oxo-2,5-dihydro-1H-pyrrole-3-carboxylate methyl 1-benzyl-4-hydroxy-5-oxo-…
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CAS Numbers: , 96124-43-5
1H-pyrrole-3-carboxylic acid, 2,5-dihydro-4-hydroxy-5-oxo-1-(phenylmethyl)-, methyl ester
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) | 0.91 | 5.44 | -53.83 | 0 | 5 | -1 | 70 | 246.242 | 4 | ↓ |
Lo Low (pH 4.5-6) | 0.91 | 4.47 | -13.63 | 1 | 5 | 0 | 67 | 247.25 | 4 | ↓ |
Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
---|---|---|---|---|---|
ALDR-2-E | Aldose Reductase (cluster #2 Of 5), Eukaryotic | Eukaryotes | 2600 | 0.43 | Binding ≤ 10μM |
Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
---|---|---|---|---|---|
ALDR_HUMAN | P15121 | Aldose Reductase, Human | 2600 | 0.43 | Binding ≤ 10μM |
Description | Species |
---|---|
Pregnenolone biosynthesis |