| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 18th, 2005 | 42 | No |
143851-98-3; D03968; Elacridar hydrochloride (USAN)
Elacridar (INN); Elacridar HCl (USAN)
| 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) | 3.85 | 0.85 | -62.78 | 3 | 8 | 1 | 94 | 564.662 | 8 | ↓ |
| 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 | 430 | 0.21 | Binding ≤ 10μM |
| MDR1-2-E | P-glycoprotein 1 (cluster #2 Of 3), Eukaryotic | Eukaryotes | 2000 | 0.19 | Binding ≤ 10μM |
| MDR1-1-E | P-glycoprotein 1 (cluster #1 Of 2), Eukaryotic | Eukaryotes | 2000 | 0.19 | Functional ≤ 10μM |
| Z80054-1-O | Caco-2 (Colon Adenocarcinoma Cells) (cluster #1 Of 4), Other | Other | 2000 | 0.19 | Functional ≤ 10μM |
| Z80493-1-O | SK-OV-3 (Ovarian Carcinoma Cells) (cluster #1 Of 6), Other | Other | 8100 | 0.17 | Functional ≤ 10μM |
| Z80773-1-O | CHRC/5 Cell Line (cluster #1 Of 1), Other | Other | 21 | 0.26 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| ABCG2_HUMAN | Q9UNQ0 | ATP-binding Cassette Sub-family G Member 2, Human | 127 | 0.23 | Binding ≤ 1μM |
| MDR1_HUMAN | P08183 | P-glycoprotein 1, Human | 193 | 0.22 | Binding ≤ 1μM |
| ABCG2_HUMAN | Q9UNQ0 | ATP-binding Cassette Sub-family G Member 2, Human | 127 | 0.23 | Binding ≤ 10μM |
| MDR1_HUMAN | P08183 | P-glycoprotein 1, Human | 193 | 0.22 | Binding ≤ 10μM |
| Z80054 | Z80054 | Caco-2 (Colon Adenocarcinoma Cells) | 2000 | 0.19 | Functional ≤ 10μM |
| Z80773 | Z80773 | CHRC/5 Cell Line | 21 | 0.26 | Functional ≤ 10μM |
| MDR1_HUMAN | P08183 | P-glycoprotein 1, Human | 2000 | 0.19 | Functional ≤ 10μM |
| Z80493 | Z80493 | SK-OV-3 (Ovarian Carcinoma Cells) | 8100 | 0.17 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| Abacavir transmembrane transport | |
| ABC-family proteins mediated transport | |
| Iron uptake and transport |
No pre-computed analogs available. Try a structural similarity search.