| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| September 18th, 2009 | 31 | Yes |
| 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) | 2.62 | 9.78 | -81.92 | 3 | 7 | 2 | 63 | 422.577 | 5 | ↓ |
| Hi High (pH 8-9.5) | 2.62 | 6.86 | -13.96 | 1 | 7 | 0 | 60 | 420.561 | 5 | ↓ |
| Mid Mid (pH 6-8) | 2.62 | 7.56 | -73.43 | 3 | 7 | 2 | 63 | 422.577 | 5 | ↓ |
| Mid Mid (pH 6-8) | 2.62 | 7.44 | -23.64 | 2 | 7 | 1 | 61 | 421.569 | 5 | ↓ |
| Mid Mid (pH 6-8) | 2.62 | 9.92 | -141.33 | 4 | 7 | 3 | 64 | 423.585 | 5 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| ACE-1-E | Angiotensin-converting Enzyme (cluster #1 Of 1), Eukaryotic | Eukaryotes | 193 | 0.30 | Binding ≤ 10μM |
| CXCR4-1-E | C-X-C Chemokine Receptor Type 4 (cluster #1 Of 2), Eukaryotic | Eukaryotes | 0 | 0.00 | Binding ≤ 10μM |
| CXCR4-1-E | C-X-C Chemokine Receptor Type 4 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 8 | 0.37 | Functional ≤ 10μM |
| ENV-1-V | Envelope Glycoprotein Gp160 (cluster #1 Of 2), Viral | Viruses | 2 | 0.39 | Binding ≤ 10μM |
| Z50607-1-O | Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other | Other | 5 | 0.37 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| ACE_HUMAN | P12821 | Angiotensin-converting Enzyme, Human | 193 | 0.30 | Binding ≤ 1μM |
| CXCR4_HUMAN | P61073 | C-X-C Chemokine Receptor Type 4, Human | 0.34 | 0.43 | Binding ≤ 1μM |
| ENV_HV1H2 | P04578 | Envelope Polyprotein GP160, Hv1h2 | 0.56 | 0.42 | Binding ≤ 1μM |
| ACE_HUMAN | P12821 | Angiotensin-converting Enzyme, Human | 193 | 0.30 | Binding ≤ 10μM |
| CXCR4_HUMAN | P61073 | C-X-C Chemokine Receptor Type 4, Human | 0.34 | 0.43 | Binding ≤ 10μM |
| ENV_HV1H2 | P04578 | Envelope Polyprotein GP160, Hv1h2 | 0.56 | 0.42 | Binding ≤ 10μM |
| CXCR4_MOUSE | P70658 | C-X-C Chemokine Receptor Type 4, Mouse | 2.1 | 0.39 | Functional ≤ 10μM |
| CXCR4_HUMAN | P61073 | C-X-C Chemokine Receptor Type 4, Human | 0.87 | 0.41 | Functional ≤ 10μM |
| CXCR4_RAT | O08565 | C-X-C Chemokine Receptor Type 4, Rat | 4.3 | 0.38 | Functional ≤ 10μM |
| CXCR4_MACMU | P79394 | C-X-C Chemokine Receptor Type 4, Macmu | 7.8 | 0.37 | Functional ≤ 10μM |
| Z50607 | Z50607 | Human Immunodeficiency Virus 1 | 1 | 0.41 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| Alpha-defensins | |
| Assembly Of The HIV Virion | |
| Binding and entry of HIV virion | |
| Budding and maturation of HIV virion | |
| Chemokine receptors bind chemokines | |
| G alpha (i) signalling events | |
| Metabolism of Angiotensinogen to Angiotensins | |
| Synthesis and processing of ENV and VPU |
