| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| November 15th, 2005 | 48 | No |
| 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) | 4.50 | 0.51 | -59.9 | 3 | 10 | 1 | 112 | 647.752 | 11 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| ABCG2-2-E | ATP-binding Cassette Sub-family G Member 2 (cluster #2 Of 2), Eukaryotic | Eukaryotes | 940 | 0.18 | Binding ≤ 10μM |
| MDR1-2-E | P-glycoprotein 1 (cluster #2 Of 3), Eukaryotic | Eukaryotes | 68 | 0.21 | Binding ≤ 10μM |
| CP2C9-1-E | Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic | Eukaryotes | 7100 | 0.15 | ADME/T ≤ 10μM |
| Z80133-1-O | EMT6 (Mammary Carcinoma Cells) (cluster #1 Of 3), Other | Other | 38 | 0.22 | Functional ≤ 10μM |
| Z81255-1-O | MDR (Multi-drug Resistant Cells) (cluster #1 Of 1), Other | Other | 16 | 0.23 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| ABCG2_HUMAN | Q9UNQ0 | ATP-binding Cassette Sub-family G Member 2, Human | 526 | 0.18 | Binding ≤ 1μM |
| MDR1_HUMAN | P08183 | P-glycoprotein 1, Human | 210 | 0.19 | Binding ≤ 1μM |
| MDR1_MOUSE | P06795 | P-glycoprotein 1, Mouse | 64 | 0.21 | Binding ≤ 1μM |
| ABCG2_HUMAN | Q9UNQ0 | ATP-binding Cassette Sub-family G Member 2, Human | 1445.43977 | 0.17 | Binding ≤ 10μM |
| MDR1_HUMAN | P08183 | P-glycoprotein 1, Human | 210 | 0.19 | Binding ≤ 10μM |
| MDR1_MOUSE | P06795 | P-glycoprotein 1, Mouse | 64 | 0.21 | Binding ≤ 10μM |
| Z80133 | Z80133 | EMT6 (Mammary Carcinoma Cells) | 38 | 0.22 | Functional ≤ 10μM |
| Z81255 | Z81255 | MDR (Multi-drug Resistant Cells) | 16.3 | 0.23 | Functional ≤ 10μM |
| CP2C9_HUMAN | P11712 | Cytochrome P450 2C9, Human | 7100 | 0.15 | ADME/T ≤ 10μM |
| Description | Species |
|---|---|
| Abacavir transmembrane transport | |
| ABC-family proteins mediated transport | |
| CYP2E1 reactions | |
| Iron uptake and transport | |
| Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE) | |
| Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET) | |
| Xenobiotics |
No pre-computed analogs available. Try a structural similarity search.