Predicted protein targets (top 8)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | CYP2D6 | P10635 | 1/20 | 0.50 |
| ▸ | KCNA3 | P22001 | 1/20 | 0.50 |
| ▸ | SIGMAR1 | Q99720 | 2/20 | 0.44 |
| ▸ | ALDH1A1 | P00352 | 1/20 | 0.42 |
| ▸ | LMNA | P02545 | 1/20 | 0.42 |
| ▸ | OPRL1 | P41146 | 2/20 | 0.41 |
| ▸ | OPRM1 | P35372 | 1/20 | 0.41 |
| ▸ | CCR5 | P51681 | 1/20 | 0.40 |
Click a target to see other patent compounds predicted against it — the reverse direction, in place.
Similar compounds — the chemically nearest patent molecules
Nearest neighbours by Morgan-fingerprint cosine across the patent-compound collection, with each neighbour's top predicted target and the predicted targets it shares with this molecule.
| Compound | similarity | top predicted | shared targets | |
|---|---|---|---|---|
| SCHEMBL13499969 | 0.81 | LMNA (0.58) | CYP2D6KCNA3SIGMAR1ALDH1A1LMNA | |
| SCHEMBL9769435 | 0.79 | SLC6A3 (0.53) | SIGMAR1 | |
| SCHEMBL7226539 | 0.78 | LMNA (0.63) | CYP2D6SIGMAR1LMNAOPRM1 | |
| SCHEMBL7226534 | 0.78 | LMNA (0.63) | CYP2D6SIGMAR1LMNAOPRM1 | |
| SCHEMBL7226537 | 0.78 | LMNA (0.63) | CYP2D6SIGMAR1LMNAOPRM1 | |
| SCHEMBL10999595 | 0.75 | SIGMAR1 (0.50) | SIGMAR1 | |
| SCHEMBL7141474 | 0.75 | KCNA3 (0.44) | CYP2D6KCNA3SIGMAR1ALDH1A1LMNA | |
| SCHEMBL3403803 | 0.75 | ALDH1A1 (0.49) | SIGMAR1ALDH1A1 | |
| SCHEMBL5857950 | 0.73 | KCNA3 (0.71) | CYP2D6KCNA3SIGMAR1OPRL1OPRM1 | |
| SCHEMBL6079142 | 0.72 | KCNA3 (0.64) | CYP2D6KCNA3SIGMAR1OPRL1OPRM1 |
Similarity is cosine over the 2,048-bit Morgan fingerprint (≈ Tanimoto). Identical fingerprints score 1.00.
Patent provenance — the patents this molecule appears in, and who filed them
Claimed or disclosed in 2 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| CN-104834831-B | A kind of consistency model construction method based on three-dimensional quantitative structure-activity relationship model | 北京工业大学 | 2017-06-16 | — | — | CN | disclosed |
| CN-104834831-A | Consistency model building method based on 3-dimensional quantitative structure-activity relationship model | UNIV BEIJING TECHNOLOGY | 2015-08-12 | — | — | CN | disclosed |