| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| February 14th, 2009 | 28 | Yes |
Popular Name: 1-(2-chloro-4-hydroxyphenyl)-4-oxo-7-(pyridin-4-yl)-1,4-dihydroquinoline-3-carboxamide 1-(2-chloro-4-hydroxyphenyl)-4-o…
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CAS Number: 164261-17-0
| 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) | 0.79 | 6.27 | -29.95 | 3 | 6 | 0 | 98 | 391.814 | 3 | ↓ |
| Hi High (pH 8-9.5) | 0.79 | 7.06 | -48.96 | 2 | 6 | -1 | 101 | 390.806 | 3 | ↓ |
| Lo Low (pH 4.5-6) | 0.79 | 6.71 | -67.67 | 4 | 6 | 1 | 99 | 392.822 | 3 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CAN1-1-E | Calpain 1 (cluster #1 Of 2), Eukaryotic | Eukaryotes | 600 | 0.31 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CAN1_HUMAN | P07384 | Calpain 1, Human | 500 | 0.32 | Binding ≤ 1μM |
| CAN1_HUMAN | P07384 | Calpain 1, Human | 500 | 0.32 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Degradation of the extracellular matrix |
No pre-computed analogs available. Try a structural similarity search.