| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 12th, 2004 | 20 | No |
Popular Name: 3,3'-Dimethoxybenzil 3,3'-Dimethoxybenzil
Find On: PubMed — Wikipedia — Google
CAS Numbers: 40101-17-5 , [40101-17-5]
| 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) | 2.67 | 1.97 | -10.53 | 0 | 4 | 0 | 52 | 270.284 | 5 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| Melting_Point | 81-83? | Alfa-Aesar |
| Melting_Point | 81-83° | Alfa-Aesar |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| EST1-6-E | Carboxylesterase (cluster #6 Of 7), Eukaryotic | Eukaryotes | 1549 | 0.41 | Binding ≤ 10μM |
| EST2-3-E | Carboxylesterase 2 (cluster #3 Of 5), Eukaryotic | Eukaryotes | 139 | 0.48 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| EST1_RABIT | P12337 | Acyl Coenzyme A:cholesterol Acyltransferase, Rabit | 72.1 | 0.50 | Binding ≤ 1μM |
| EST2_HUMAN | O00748 | Carboxylesterase 2, Human | 139 | 0.48 | Binding ≤ 1μM |
| EST1_HUMAN | P23141 | Acyl Coenzyme A:cholesterol Acyltransferase, Human | 1540 | 0.41 | Binding ≤ 10μM |
| EST1_RABIT | P12337 | Acyl Coenzyme A:cholesterol Acyltransferase, Rabit | 72.1 | 0.50 | Binding ≤ 10μM |
| EST2_HUMAN | O00748 | Carboxylesterase 2, Human | 139 | 0.48 | Binding ≤ 10μM |
No pre-computed analogs available. Try a structural similarity search.