| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 31st, 2005 | 25 | No |
Popular Name: C[C@]1(C(=O)N(C(=O)N1C)c2cc(cc(c2)Cl)Cl)Cc3ccc(cc3)Br C[C@]1(C(=O)N(C(=O)N1C)c2cc(cc(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) | 5.45 | 0.9 | -9.59 | 0 | 4 | 0 | 40 | 442.14 | 3 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| ITAL-1-E | Integrin Alpha-L (cluster #1 Of 2), Eukaryotic | Eukaryotes | 20 | 0.43 | Binding ≤ 10μM |
| ITB2-1-E | Integrin Beta-2 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 20 | 0.43 | Binding ≤ 10μM |
| ITAL-1-E | Leukocyte Adhesion Glycoprotein LFA-1 Alpha (cluster #1 Of 2), Eukaryotic | Eukaryotes | 26 | 0.42 | Functional ≤ 10μM |
| ITB2-1-E | Integrin Beta-2 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 26 | 0.42 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| ITB2_HUMAN | P05107 | Integrin Beta-2, Human | 20 | 0.43 | Binding ≤ 1μM |
| ITAL_HUMAN | P20701 | Leukocyte Adhesion Glycoprotein LFA-1 Alpha, Human | 20 | 0.43 | Binding ≤ 1μM |
| ITB2_HUMAN | P05107 | Integrin Beta-2, Human | 20 | 0.43 | Binding ≤ 10μM |
| ITAL_HUMAN | P20701 | Leukocyte Adhesion Glycoprotein LFA-1 Alpha, Human | 20 | 0.43 | Binding ≤ 10μM |
| ITB2_HUMAN | P05107 | Integrin Beta-2, Human | 26 | 0.42 | Functional ≤ 10μM |
| ITAL_HUMAN | P20701 | Leukocyte Adhesion Glycoprotein LFA-1 Alpha, Human | 26 | 0.42 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| Cell surface interactions at the vascular wall | |
| Immunoregulatory interactions between a Lymphoid and a non-Lymphoid cell | |
| Integrin cell surface interactions | |
| Toll Like Receptor 4 (TLR4) Cascade |
