| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| June 20th, 2008 | 37 | Yes |
Popular Name: 3-methyl-N-[(2S)-2-(2-pyridylmethylamino)indan-5-yl]-2-[4-(trifluoromethyl)phenyl]benzamide 3-methyl-N-[(2S)-2-(2-pyridylmet…
| 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) | 6.02 | 13.29 | -14 | 2 | 4 | 0 | 54 | 501.552 | 7 | ↓ |
| Lo Low (pH 4.5-6) | 6.02 | 14.9 | -118.87 | 4 | 4 | 2 | 60 | 503.568 | 7 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| APOB-1-E | Apolipoprotein B-100 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 2 | 0.33 | Binding ≤ 10μM |
| MTP-1-E | Microsomal Triglyceride Transfer Protein Large Subunit (cluster #1 Of 1), Eukaryotic | Eukaryotes | 2350 | 0.21 | Binding ≤ 10μM |
| SMO-1-E | Smoothened Homolog (cluster #1 Of 1), Eukaryotic | Eukaryotes | 110 | 0.26 | Binding ≤ 10μM |
| SMO-1-E | Smoothened Homolog (cluster #1 Of 1), Eukaryotic | Eukaryotes | 120 | 0.26 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| APOB_HUMAN | P04114 | Apolipoprotein B-100, Human | 1.7 | 0.33 | Binding ≤ 1μM |
| MTP_HUMAN | P55157 | Microsomal Triglyceride Transfer Protein Large Subunit, Human | 100 | 0.26 | Binding ≤ 1μM |
| SMO_HUMAN | Q99835 | Smoothened Homolog, Human | 120 | 0.26 | Binding ≤ 1μM |
| SMO_MOUSE | P56726 | Smoothened Homolog, Mouse | 57 | 0.27 | Binding ≤ 1μM |
| APOB_HUMAN | P04114 | Apolipoprotein B-100, Human | 1.7 | 0.33 | Binding ≤ 10μM |
| MTP_HUMAN | P55157 | Microsomal Triglyceride Transfer Protein Large Subunit, Human | 100 | 0.26 | Binding ≤ 10μM |
| SMO_HUMAN | Q99835 | Smoothened Homolog, Human | 120 | 0.26 | Binding ≤ 10μM |
| SMO_MOUSE | P56726 | Smoothened Homolog, Mouse | 57 | 0.27 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Cell surface interactions at the vascular wall | |
| Chylomicron-mediated lipid transport | |
| Class B/2 (Secretin family receptors) | |
| LDL-mediated lipid transport | |
| Platelet sensitization by LDL | |
| Retinoid metabolism and transport | |
| Scavenging by Class A Receptors | |
| Scavenging by Class B Receptors | |
| Scavenging by Class F Receptors | |
| Scavenging by Class H Receptors |
