| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| April 13th, 2010 | 35 | Yes |
| 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) | 3.43 | 9.6 | -49.08 | 4 | 7 | 1 | 95 | 479.645 | 7 | ↓ |
| Hi High (pH 8-9.5) | 3.43 | 8.29 | -16.51 | 3 | 7 | 0 | 91 | 478.637 | 7 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| BIRC2-1-E | Baculoviral IAP Repeat-containing Protein 2 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 33 | 0.30 | Binding ≤ 10μM |
| XIAP-1-E | Inhibitor Of Apoptosis Protein 3 (cluster #1 Of 2), Eukaryotic | Eukaryotes | 140 | 0.27 | Binding ≤ 10μM |
| Z81252-6-O | MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #6 Of 11), Other | Other | 980 | 0.24 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| BIRC2_HUMAN | Q13490 | Baculoviral IAP Repeat-containing Protein 2, Human | 33 | 0.30 | Binding ≤ 1μM |
| XIAP_HUMAN | P98170 | Inhibitor Of Apoptosis Protein 3, Human | 140 | 0.27 | Binding ≤ 1μM |
| BIRC2_HUMAN | Q13490 | Baculoviral IAP Repeat-containing Protein 2, Human | 33 | 0.30 | Binding ≤ 10μM |
| XIAP_HUMAN | P98170 | Inhibitor Of Apoptosis Protein 3, Human | 140 | 0.27 | Binding ≤ 10μM |
| Z81252 | Z81252 | MDA-MB-231 (Breast Adenocarcinoma Cells) | 490 | 0.25 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| Apoptotic cleavage of cellular proteins | |
| deactivation of the beta-catenin transactivating complex | |
| IKK complex recruitment mediated by RIP1 | |
| NOD1/2 Signaling Pathway | |
| SMAC binds to IAPs | |
| SMAC-mediated dissociation of IAP:caspase complexes |
