| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| July 18th, 2008 | 24 | Yes |
Popular Name: (2S)-2-amino-N-[4-(4-bromophenyl)-5-phenyl-thiazol-2-yl]propanamide (2S)-2-amino-N-[4-(4-bromophenyl…
| 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) | 3.78 | 8.03 | -51.34 | 4 | 4 | 1 | 70 | 403.325 | 4 | ↓ |
| Hi High (pH 8-9.5) | 3.96 | 6.26 | -42.85 | 2 | 4 | -1 | 74 | 401.309 | 4 | ↓ |
| Hi High (pH 8-9.5) | 3.96 | 6.62 | -44.13 | 3 | 4 | 0 | 76 | 402.317 | 4 | ↓ |
| Mid Mid (pH 6-8) | 3.78 | 7.71 | -12.58 | 3 | 4 | 0 | 68 | 402.317 | 4 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| XIAP-1-E | Inhibitor Of Apoptosis Protein 3 (cluster #1 Of 2), Eukaryotic | Eukaryotes | 750 | 0.36 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| XIAP_HUMAN | P98170 | Inhibitor Of Apoptosis Protein 3, Human | 740 | 0.36 | Binding ≤ 1μM |
| XIAP_HUMAN | P98170 | Inhibitor Of Apoptosis Protein 3, Human | 10000 | 0.29 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| deactivation of the beta-catenin transactivating complex | |
| SMAC binds to IAPs | |
| SMAC-mediated dissociation of IAP:caspase complexes |
