CDD Vault is a hosted biological and chemical database that securely manages your private and external data. Accomplish more with an intuitive solution designed by scientists. We are grateful to CDD for curating this database, and for allowing us to incorporate its structures into ZINC.
We assess the chemical diversity of a subset by clustering the molecules. First, we sort ligands by increasing molecular weight. Then, we use the SUBSET 1.0 algorithm ( Voigt JH, Bienfait B, Wang S, Nicklaus MC. JCICS, 2001, 41, 702-12) to progressively select compounds that differ from those previously selected by at least the Tanimoto cutoff, using ChemAxon default fingerprints. The resulting representatives have two interesting properties:
| Tanimoto Cutoff Level | 60% | 70% | 80% | 90% | 100% |
|---|---|---|---|---|---|
| Number of Representatives | 7,561 | 42,850 | 172,173 | 433,545 | 1,488,435 |
We compute the physical properties of each molecule in the subset, and graph them below.
Download Calculated Physical Properties
| Format | Reference(pH 7) | Mid(pH 6-8) | High(pH 8-9.5) | Low(pH 4.5-6) | Download Unix |
Download Windows |
|---|---|---|---|---|---|---|
| SMILES | All | All | All | All | ||
| MOL2 | 0 1 2 3 4 5 6 7 8 9 10 11 | 0 1 | All | All | Single Usual Metals All | Single Usual Metals All |
| SDF | 0 1 2 3 4 5 6 7 8 9 10 11 | 0 1 | All | All | Single Usual Metals All | Single Usual Metals All |
| Flexibase | Not Available | Not Available | Not Available | Not Available |