| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| August 29th, 2009 | 20 | Yes |
Popular Name: 2-(diethylcarbamoylamino)-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic 2-(diethylcarbamoylamino)-4,5,6,…
| 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) | 2.90 | 8.58 | -53.55 | 1 | 5 | -1 | 72 | 295.384 | 4 | ↓ |
| Lo Low (pH 4.5-6) | 2.90 | 6.59 | -10.78 | 2 | 5 | 0 | 70 | 296.392 | 4 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| MRP1-1-E | Multidrug Resistance-associated Protein 1 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 8290 | 0.36 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| MRP1_HUMAN | P33527 | Multidrug Resistance-associated Protein 1, Human | 8290 | 0.36 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| ABC-family proteins mediated transport | |
| Cobalamin (Cbl, vitamin B12) transport and metabolism | |
| Synthesis of Leukotrienes (LT) and Eoxins (EX) |
