| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 29th, 2004 | 21 | Yes |
Popular Name: 1-((5-Iodonaphthalen-1-yl)sulfonyl)-1,4-diazepane hydrochloride 1-((5-Iodonaphthalen-1-yl)sulfon…
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CAS Numbers: 109376-83-2 , 110448-33-4 , [110448-33-4] , [110451-91-7]
(6-Bromo-3-methoxy-2-methylphenyl)methanol
1-((5-Iodonaphthalen-1-yl)sulfonyl)-1,4-diazepanehydrochloride
1-(5-Iodonaphthalene-1-sulfonyl)-1h-hexahydro-1,4-diazepine hydrochloride
| 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) | 3.01 | 6.22 | -54.91 | 2 | 4 | 1 | 54 | 417.292 | 2 | ↓ |
| Hi High (pH 8-9.5) | 3.01 | 5.05 | -11.61 | 1 | 4 | 0 | 49 | 416.284 | 2 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| MYLK-1-E | Myosin Light Chain Kinase, Smooth Muscle (cluster #1 Of 1), Eukaryotic | Eukaryotes | 300 | 0.43 | Binding ≤ 10μM |
| Z50425-2-O | Plasmodium Falciparum (cluster #2 Of 22), Other | Other | 7943 | 0.34 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| MYLK_HUMAN | Q15746 | Myosin Light Chain Kinase, Smooth Muscle, Human | 300 | 0.43 | Binding ≤ 1μM |
| MYLK_HUMAN | Q15746 | Myosin Light Chain Kinase, Smooth Muscle, Human | 300 | 0.43 | Binding ≤ 10μM |
| Z50425 | Z50425 | Plasmodium Falciparum | 10000 | 0.33 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| Smooth Muscle Contraction |
No pre-computed analogs available. Try a structural similarity search.