Predicted protein targets (top 16)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | F2 | P00734 | 7/20 | 0.69 |
| ▸ | DPP4 | P27487 | 2/20 | 0.53 |
| ▸ | DPP8 | Q6V1X1 | 2/20 | 0.53 |
| ▸ | DPP9 | Q86TI2 | 2/20 | 0.53 |
| ▸ | DPP7 | Q9UHL4 | 2/20 | 0.53 |
| ▸ | FAP | Q12884 | 1/20 | 0.53 |
| ▸ | POLB | P06746 | 2/20 | 0.52 |
| ▸ | OPRM1 | P35372 | 1/20 | 0.50 |
| ▸ | OPRD1 | P41143 | 1/20 | 0.50 |
| ▸ | OPRK1 | P41145 | 1/20 | 0.50 |
| ▸ | CYP3A4 | P08684 | 1/20 | 0.50 |
| ▸ | CYP2C9 | P11712 | 1/20 | 0.50 |
| ▸ | PKM | P14618 | 1/20 | 0.50 |
| ▸ | CYP2C19 | P33261 | 1/20 | 0.50 |
| ▸ | ADAM17 | P78536 | 1/20 | 0.50 |
| ▸ | ALDH1A1 | P00352 | 1/20 | 0.50 |
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 | |
|---|---|---|---|---|
| SCHEMBL21067749 | 1.00 | F2 (0.69) | F2DPP4DPP8DPP9DPP7 | |
| SCHEMBL21067746 | 1.00 | F2 (0.69) | F2DPP4DPP8DPP9DPP7 | |
| SCHEMBL21067758 | 0.90 | DPP4 (0.61) | F2DPP4DPP8DPP9DPP7 | |
| SCHEMBL21067756 | 0.90 | DPP4 (0.61) | F2DPP4DPP8DPP9DPP7 | |
| SCHEMBL15077016 | 0.89 | F2 (0.63) | F2POLB | |
| SCHEMBL21067446 | 0.89 | F2 (0.63) | F2POLB | |
| SCHEMBL21067443 | 0.89 | F2 (0.63) | F2POLB | |
| SCHEMBL7101546 | 0.89 | F2 (0.55) | F2DPP4DPP8DPP9DPP7 | |
| SCHEMBL21067419 | 0.88 | DPP4 (0.59) | F2DPP4DPP8DPP9DPP7 | |
| SCHEMBL21067716 | 0.88 | CYP3A4 (0.58) | F2DPP4DPP8DPP9DPP7 |
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 |
|---|---|---|---|---|---|---|---|
| US-20140358450-A1 | Method of Binding Site and Binding Energy Determination by Mixed Explicit Solvent Simulations | INSTITUCIÓ CATALANA DE RECERCA I ESTUDIS AVANÇATS (ES) | 2014-12-04 | — | — | US | disclosed |
| WO-2013092922-A2 | METHOD OF BINDING SITE AND BINDING ENERGY DETERMINATION BY MIXED EXPLICIT SOLVENT SIMULATIONS | UNIVERSITAT DE BARCELONA (ES) | 2013-06-27 | — | — | WO | disclosed |