| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 23rd, 2009 | 35 | No |
Popular Name: 2-[bis(2-chloroethyl)amino]-N-[cyclopropylmethyl(dihydroxy)BLAHyl]acetamide 2-[bis(2-chloroethyl)amino]-N-[c…
| 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) | 3.02 | 6.75 | -101.75 | 5 | 7 | 2 | 88 | 526.505 | 9 | ↓ |
| Hi High (pH 8-9.5) | 3.02 | 3.1 | -12.16 | 3 | 7 | 0 | 85 | 524.489 | 9 | ↓ |
| Mid Mid (pH 6-8) | 3.02 | 4.69 | -53.1 | 4 | 7 | 1 | 86 | 525.497 | 9 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| OPRD-1-E | Delta Opioid Receptor (cluster #1 Of 1), Eukaryotic | Eukaryotes | 4 | 0.34 | Functional ≤ 10μM |
| OPRK-1-E | Kappa Opioid Receptor (cluster #1 Of 1), Eukaryotic | Eukaryotes | 4 | 0.34 | Functional ≤ 10μM |
| OPRM-1-E | Mu Opioid Receptor (cluster #1 Of 2), Eukaryotic | Eukaryotes | 4 | 0.34 | Functional ≤ 10μM |
| SGMR1-1-E | Sigma Opioid Receptor (cluster #1 Of 1), Eukaryotic | Eukaryotes | 4 | 0.34 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| OPRD_HUMAN | P41143 | Delta Opioid Receptor, Human | 3.8 | 0.34 | Functional ≤ 10μM |
| OPRK_HUMAN | P41145 | Kappa Opioid Receptor, Human | 3.8 | 0.34 | Functional ≤ 10μM |
| OPRM_HUMAN | P35372 | Mu Opioid Receptor, Human | 3.8 | 0.34 | Functional ≤ 10μM |
| SGMR1_HUMAN | Q99720 | Sigma Opioid Receptor, Human | 3.8 | 0.34 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| G alpha (i) signalling events | |
| G-protein activation | |
| Opioid Signalling | |
| Peptide ligand-binding receptors |
No pre-computed analogs available. Try a structural similarity search.
