| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| September 23rd, 2010 | 28 | Yes |
Popular Name: N-(1H-benzimidazol-2-ylmethyl)-N-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]hexane-1,6-diamine N-(1H-benzimidazol-2-ylmethyl)-N…
| 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) | 3.27 | 7.31 | -48.76 | 4 | 5 | 1 | 72 | 378.544 | 9 | ↓ |
| Mid Mid (pH 6-8) | 3.27 | 8.03 | -78.82 | 5 | 5 | 2 | 74 | 379.552 | 9 | ↓ |
| Lo Low (pH 4.5-6) | 3.27 | 8.83 | -150.5 | 6 | 5 | 3 | 75 | 380.56 | 9 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CXCR4-1-E | C-X-C Chemokine Receptor Type 4 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 75 | 0.36 | Functional ≤ 10μM |
| Z50607-1-O | Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other | Other | 101 | 0.35 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CXCR4_HUMAN | P61073 | C-X-C Chemokine Receptor Type 4, Human | 75 | 0.36 | Functional ≤ 10μM |
| Z50607 | Z50607 | Human Immunodeficiency Virus 1 | 101 | 0.35 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| Binding and entry of HIV virion | |
| Chemokine receptors bind chemokines | |
| G alpha (i) signalling events |
