| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 6th, 2004 | 21 | 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) | 4.62 | 8.42 | -38.73 | 1 | 4 | -1 | 77 | 293.383 | 10 | ↓ |
| Hi High (pH 8-9.5) | 4.62 | 11.56 | -99.76 | 0 | 4 | -2 | 80 | 292.375 | 10 | ↓ |
| Hi High (pH 8-9.5) | 4.62 | 8.33 | -41.37 | 1 | 4 | -1 | 77 | 293.383 | 10 | ↓ |
| Mid Mid (pH 6-8) | 5.07 | 7.58 | -25.77 | 2 | 4 | 0 | 75 | 294.391 | 10 | ↓ |
| Mid Mid (pH 6-8) | 5.07 | 11.56 | -99.75 | 0 | 4 | -2 | 80 | 292.375 | 10 | ↓ |
| Mid Mid (pH 6-8) | 3.72 | 11.27 | -33.47 | 0 | 4 | -1 | 74 | 293.383 | 10 | ↓ |
| Mid Mid (pH 6-8) | 3.56 | 11.38 | -33.18 | 0 | 4 | -1 | 74 | 293.383 | 10 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| M.P | 142-143 C | Indofine Natural Products |
| M.P | 142-143°C | Indofine Natural Products |
| Therapy | anthelmintic, oral contraceptive | SMDC MicroSource |
| SOLUBILITY | DMSO: >10 mg/mL | Indofine Natural Products |
| SOLUBILITY | From Embelia seeds | Indofine Natural Products |
| APPEARANCE | Merck Index 12, 3595 | Indofine Natural Products |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| XIAP-2-E | Inhibitor Of Apoptosis Protein 3 (cluster #2 Of 2), Eukaryotic | Eukaryotes | 4100 | 0.36 | Binding ≤ 10μM |
| Z80039-2-O | BGC-823 (Stomach Adenocarcinoma Cells) (cluster #2 Of 2), Other | Other | 1690 | 0.38 | Functional ≤ 10μM |
| Z80390-8-O | PC-3 (Prostate Carcinoma Cells) (cluster #8 Of 10), Other | Other | 3700 | 0.36 | Functional ≤ 10μM |
| Z80682-3-O | A549 (Lung Carcinoma Cells) (cluster #3 Of 11), Other | Other | 1470 | 0.39 | Functional ≤ 10μM |
| Z80697-2-O | Bel-7402 (Hepatoma Cells) (cluster #2 Of 3), Other | Other | 1660 | 0.39 | Functional ≤ 10μM |
| Z81034-2-O | A2780 (Ovarian Carcinoma Cells) (cluster #2 Of 10), Other | Other | 1790 | 0.38 | Functional ≤ 10μM |
| Z81170-2-O | LNCaP (Prostate Carcinoma) (cluster #2 Of 5), Other | Other | 5700 | 0.35 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| XIAP_HUMAN | P98170 | Inhibitor Of Apoptosis Protein 3, Human | 400 | 0.43 | Binding ≤ 1μM |
| XIAP_HUMAN | P98170 | Inhibitor Of Apoptosis Protein 3, Human | 400 | 0.43 | Binding ≤ 10μM |
| Z81034 | Z81034 | A2780 (Ovarian Carcinoma Cells) | 1790 | 0.38 | Functional ≤ 10μM |
| Z80682 | Z80682 | A549 (Lung Carcinoma Cells) | 1470 | 0.39 | Functional ≤ 10μM |
| Z80697 | Z80697 | Bel-7402 (Hepatoma Cells) | 1660 | 0.39 | Functional ≤ 10μM |
| Z80039 | Z80039 | BGC-823 (Stomach Adenocarcinoma Cells) | 1690 | 0.38 | Functional ≤ 10μM |
| Z81170 | Z81170 | LNCaP (Prostate Carcinoma) | 5700 | 0.35 | Functional ≤ 10μM |
| Z80390 | Z80390 | PC-3 (Prostate Carcinoma Cells) | 3700 | 0.36 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| deactivation of the beta-catenin transactivating complex | |
| SMAC binds to IAPs | |
| SMAC-mediated dissociation of IAP:caspase complexes |
