In ZINC since | Heavy atoms | Benign functionality |
---|---|---|
March 12th, 2009 | 27 | Yes |
Popular Name: 7-chloro-3-methyl-2-(4-phenylphenyl)quinoline-4-carboxylic 7-chloro-3-methyl-2-(4-phenylphe…
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) | 6.46 | 12.41 | -50.55 | 0 | 3 | -1 | 53 | 372.831 | 3 | ↓ |
Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
---|---|---|---|---|---|
PYRD-1-E | Dihydroorotate Dehydrogenase (cluster #1 Of 1), Eukaryotic | Eukaryotes | 220 | 0.35 | Binding ≤ 10μM |
Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
---|---|---|---|---|---|
PYRD_HUMAN | Q02127 | Dihydroorotate Dehydrogenase, Human | 220 | 0.35 | Binding ≤ 1μM |
PYRD_HUMAN | Q02127 | Dihydroorotate Dehydrogenase, Human | 220 | 0.35 | Binding ≤ 10μM |
Description | Species |
---|---|
Pyrimidine biosynthesis |
Popular Name: 7-chloro-2-isopropyl-3-methyl-quinoline-4-carboxylic 7-chloro-2-isopropyl-3-methyl-qu…
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) | 4.27 | 8.5 | -47.4 | 0 | 3 | -1 | 53 | 262.716 | 2 | ↓ |
Lo Low (pH 4.5-6) | 4.27 | 8.89 | -39.73 | 1 | 3 | 0 | 54 | 263.724 | 2 | ↓ |
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) | 3.22 | 7.09 | -47.72 | 0 | 3 | -1 | 53 | 234.662 | 1 | ↓ |
Lo Low (pH 4.5-6) | 3.22 | 7.47 | -45.16 | 1 | 3 | 0 | 54 | 235.67 | 1 | ↓ |
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) | 5.34 | -0.05 | -46.84 | 0 | 3 | -1 | 53 | 331.178 | 2 | ↓ |