| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| June 29th, 2008 | 21 | Yes |
Popular Name: (R)-4-(1-Aminoethyl)-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzamide dihydrochloride (R)-4-(1-Aminoethyl)-N-(1H-pyrro…
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CAS Numbers: 173897-44-4 , [173897-44-4]
| 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) | -0.06 | 4.46 | -65.01 | 5 | 5 | 1 | 85 | 281.339 | 3 | ↓ |
| Hi High (pH 8-9.5) | -0.06 | 4.17 | -14.03 | 4 | 5 | 0 | 84 | 280.331 | 3 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| ROCK1-2-E | Rho-associated Protein Kinase 1 (cluster #2 Of 2), Eukaryotic | Eukaryotes | 790 | 0.41 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| ROCK1_HUMAN | Q13464 | Rho-associated Protein Kinase 1, Human | 30 | 0.50 | Binding ≤ 1μM |
| ROCK1_HUMAN | Q13464 | Rho-associated Protein Kinase 1, Human | 30 | 0.50 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Apoptotic cleavage of cellular proteins | |
| EPHA-mediated growth cone collapse | |
| EPHB-mediated forward signaling | |
| G alpha (12/13) signalling events | |
| Sema4D induced cell migration and growth-cone collapse | |
| VEGFA-VEGFR2 Pathway |
No pre-computed analogs available. Try a structural similarity search.