| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| March 10th, 2009 | 35 | Yes |
Popular Name: Benzo[d]thiazol-2-yl(2,3,4-trihydroxy-5-(4-phenoxybenzoyl)phenyl)methanone Benzo[d]thiazol-2-yl(2,3,4-trihy…
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CAS Number: 877878-47-2
| 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) | 5.89 | 9.85 | -135.55 | 1 | 7 | -2 | 123 | 481.485 | 6 | ↓ |
| Mid Mid (pH 6-8) | 5.89 | 8.88 | -48.75 | 2 | 7 | -1 | 120 | 482.493 | 6 | ↓ |
| Mid Mid (pH 6-8) | 5.89 | 9.68 | -54.61 | 2 | 7 | -1 | 120 | 482.493 | 6 | ↓ |
| Lo Low (pH 4.5-6) | 5.89 | 8.38 | -27.31 | 3 | 7 | 0 | 117 | 483.501 | 6 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| BAD-1-E | Bcl2-antagonist Of Cell Death (BAD) (cluster #1 Of 1), Eukaryotic | Eukaryotes | 1110 | 0.24 | Binding ≤ 10μM |
| BCL2-1-E | Apoptosis Regulator Bcl-2 (cluster #1 Of 2), Eukaryotic | Eukaryotes | 170 | 0.27 | Binding ≤ 10μM |
| MCL1-1-E | Induced Myeloid Leukemia Cell Differentiation Protein Mcl-1 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 37 | 0.30 | Binding ≤ 10μM |
| Z80390-1-O | PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other | Other | 260 | 0.26 | Functional ≤ 10μM |
| Z81252-3-O | MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #3 Of 11), Other | Other | 120 | 0.28 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| BCL2_HUMAN | P10415 | Apoptosis Regulator Bcl-2, Human | 170 | 0.27 | Binding ≤ 1μM |
| MCL1_HUMAN | Q07820 | Induced Myeloid Leukemia Cell Differentiation Protein Mcl-1, Human | 310 | 0.26 | Binding ≤ 1μM |
| BCL2_HUMAN | P10415 | Apoptosis Regulator Bcl-2, Human | 170 | 0.27 | Binding ≤ 10μM |
| BAD_HUMAN | Q92934 | Bcl2-antagonist Of Cell Death (BAD), Human | 1110 | 0.24 | Binding ≤ 10μM |
| MCL1_HUMAN | Q07820 | Induced Myeloid Leukemia Cell Differentiation Protein Mcl-1, Human | 310 | 0.26 | Binding ≤ 10μM |
| Z81252 | Z81252 | MDA-MB-231 (Breast Adenocarcinoma Cells) | 120 | 0.28 | Functional ≤ 10μM |
| Z80390 | Z80390 | PC-3 (Prostate Carcinoma Cells) | 260 | 0.26 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| Activation of BAD and translocation to mitochondria | |
| AKT phosphorylates targets in the cytosol | |
| BH3-only proteins associate with and inactivate anti-apoptotic BCL-2 members | |
| Constitutive PI3K/AKT Signaling in Cancer | |
| NRAGE signals death through JNK | |
| The NLRP1 inflammasome |
No pre-computed analogs available. Try a structural similarity search.