| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| June 20th, 2008 | 21 | No |
Popular Name: Acetamide, N-[2-(2-iodo-5-methoxy-4-nitro-1H-indol-3-yl)ethyl]- Acetamide, N-[2-(2-iodo-5-methox…
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CAS Number: 431074-93-0
| 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) | 2.54 | 5.24 | -18.84 | 2 | 7 | 0 | 100 | 403.176 | 5 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| MTR1A-1-E | Melatonin Receptor 1A (cluster #1 Of 2), Eukaryotic | Eukaryotes | 19 | 0.51 | Binding ≤ 10μM |
| MTR1B-1-E | Melatonin Receptor 1B (cluster #1 Of 2), Eukaryotic | Eukaryotes | 24 | 0.51 | Binding ≤ 10μM |
| NQO2-1-E | Quinone Reductase 2 (cluster #1 Of 4), Eukaryotic | Eukaryotes | 0 | 0.00 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| MTR1A_HUMAN | P48039 | Melatonin Receptor 1A, Human | 19.2 | 0.51 | Binding ≤ 1μM |
| MTR1B_HUMAN | P49286 | Melatonin Receptor 1B, Human | 23.7 | 0.51 | Binding ≤ 1μM |
| NQO2_HUMAN | P16083 | Quinone Reductase 2, Human | 0.18 | 0.65 | Binding ≤ 1μM |
| MTR1A_HUMAN | P48039 | Melatonin Receptor 1A, Human | 19.2 | 0.51 | Binding ≤ 10μM |
| MTR1B_HUMAN | P49286 | Melatonin Receptor 1B, Human | 23.7 | 0.51 | Binding ≤ 10μM |
| NQO2_HUMAN | P16083 | Quinone Reductase 2, Human | 0.18 | 0.65 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Class A/1 (Rhodopsin-like receptors) | |
| G alpha (i) signalling events |
No pre-computed analogs available. Try a structural similarity search.