| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| March 10th, 2009 | 39 | 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) | 4.96 | 13.74 | -19.57 | 0 | 8 | 0 | 77 | 547.055 | 8 | ↓ |
| Mid Mid (pH 6-8) | 4.96 | 15.44 | -53.42 | 1 | 8 | 1 | 78 | 548.063 | 8 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| VDAC2-1-E | Voltage-dependent Anion-selective Channel Protein 2 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 100 | 0.25 | Binding ≤ 10μM |
| Z100756-1-O | SVR (Endothelial Cells) (cluster #1 Of 1), Other | Other | 2500 | 0.20 | Functional ≤ 10μM |
| Z80164-1-O | HT-1080 (Fibrosarcoma Cells) (cluster #1 Of 6), Other | Other | 6000 | 0.19 | Functional ≤ 10μM |
| Z80491-1-O | SK-N-MC (Neuroepithelioma Cells) (cluster #1 Of 4), Other | Other | 10000 | 0.18 | Functional ≤ 10μM |
| Z80561-1-O | U2OS (Osteosarcoma Cells) (cluster #1 Of 1), Other | Other | 6000 | 0.19 | Functional ≤ 10μM |
| Z80704-1-O | BJ (Foreskin Fibroblast Cells) (cluster #1 Of 1), Other | Other | 900 | 0.22 | Functional ≤ 10μM |
| Z81170-1-O | LNCaP (Prostate Carcinoma) (cluster #1 Of 5), Other | Other | 6000 | 0.19 | Functional ≤ 10μM |
| Z81247-1-O | HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other | Other | 600 | 0.22 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| VDAC2_HUMAN | P45880 | Voltage-dependent Anion-selective Channel Protein 2, Human | 100 | 0.25 | Binding ≤ 1μM |
| VDAC2_HUMAN | P45880 | Voltage-dependent Anion-selective Channel Protein 2, Human | 100 | 0.25 | Binding ≤ 10μM |
| Z80704 | Z80704 | BJ (Foreskin Fibroblast Cells) | 10000 | 0.18 | Functional ≤ 10μM |
| Z81247 | Z81247 | HeLa (Cervical Adenocarcinoma Cells) | 600 | 0.22 | Functional ≤ 10μM |
| Z80164 | Z80164 | HT-1080 (Fibrosarcoma Cells) | 1000 | 0.22 | Functional ≤ 10μM |
| Z81170 | Z81170 | LNCaP (Prostate Carcinoma) | 6000 | 0.19 | Functional ≤ 10μM |
| Z80491 | Z80491 | SK-N-MC (Neuroepithelioma Cells) | 10000 | 0.18 | Functional ≤ 10μM |
| Z100756 | Z100756 | SVR (Endothelial Cells) | 2500 | 0.20 | Functional ≤ 10μM |
| Z80561 | Z80561 | U2OS (Osteosarcoma Cells) | 6000 | 0.19 | Functional ≤ 10μM |
No pre-computed analogs available. Try a structural similarity search.