UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (9-dodecanoyloxy-5-methyl-4-vinyl-6H-phenanthridin-8-yl) (9-dodecanoyloxy-5-methyl-4-viny…

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Physical Representations

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) 9.82 27.21 -13.68 0 5 0 56 617.915 25 ↓

Analogs

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Popular Name: 8,9-dimethoxy-5-methyl-4-vinyl-6H-phenanthridine 8,9-dimethoxy-5-methyl-4-vinyl-6…

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Physical Representations

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) 3.62 8.2 -8.73 0 3 0 22 281.355 3 ↓

Analogs

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Popular Name: (9-acetoxy-5-butyl-4-vinyl-6H-phenanthridin-8-yl) (9-acetoxy-5-butyl-4-vinyl-6H-ph…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 800 0.30 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50425 Z50425 Plasmodium Falciparum 800 0.30 Functional ≤ 10μM

Physical Representations

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) 4.05 14.05 -15.59 0 5 0 56 379.456 8 ↓

Analogs

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Popular Name: 5-methyl-4-vinyl-6H-phenanthridine-8,9-diol 5-methyl-4-vinyl-6H-phenanthridi…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 1100 0.44 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50425 Z50425 Plasmodium Falciparum 1100 0.44 Functional ≤ 10μM

Physical Representations

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) 3.01 4.08 -8.78 2 3 0 44 253.301 1 ↓

Analogs

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Popular Name: N,N-dimethyl-6H-phenanthridine-5-sulfonamide N,N-dimethyl-6H-phenanthridine-5…

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Physical Representations

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) 2.75 6.27 -9.38 0 4 0 41 288.372 2 ↓

Analogs

1723246
1723246
4984129
4984129

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Popular Name: (6R)-5-acetyl-6H-phenanthridine-6-carbonitrile (6R)-5-acetyl-6H-phenanthridine-…

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Physical Representations

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) 2.70 8.56 -14.31 0 3 0 44 248.285 0 ↓

Analogs

1723246
1723246
4984129
4984129

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Popular Name: (6S)-5-acetyl-6H-phenanthridine-6-carbonitrile (6S)-5-acetyl-6H-phenanthridine-…

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Physical Representations

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) 2.70 8.54 -14.08 0 3 0 44 248.285 0 ↓

Parameters Provided:

ring.id = 39898
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 39898 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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