| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| July 29th, 2010 | 12 | Yes |
Popular Name: 5-AMINO-3,4-DIHYDROISOQUINOLIN-1(2H)-ONE HYDROCHLORIDE 5-AMINO-3,4-DIHYDROISOQUINOLIN-1…
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CAS Number: 129075-52-1
5-AMINO-3,4-DIHYDROISOQUINOLIN-1 -ONEHYDROCHLORIDE
| 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) | 0.56 | 0.92 | -10.16 | 3 | 3 | 0 | 55 | 162.192 | 0 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| PARP1-3-E | Poly [ADP-ribose] Polymerase 1 (cluster #3 Of 3), Eukaryotic | Eukaryotes | 410 | 0.75 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| PARP1_HUMAN | P09874 | Poly [ADP-ribose] Polymerase-1, Human | 410 | 0.75 | Binding ≤ 1μM |
| PARP1_HUMAN | P09874 | Poly [ADP-ribose] Polymerase-1, Human | 410 | 0.75 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Downregulation of SMAD2/3:SMAD4 transcriptional activity |
No pre-computed analogs available. Try a structural similarity search.