UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: cratoxyarborenone D cratoxyarborenone D

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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) 5.42 4.03 -10.8 4 7 0 120 410.422 3 ↓

Analogs

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Popular Name: cratoxyarborenone D cratoxyarborenone D

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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) 5.42 4.07 -10.9 4 7 0 120 410.422 3 ↓

Analogs

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Popular Name: (2R)-4,7,8-trihydroxy-2,3,3-trimethyl-11-(3-methylbut-2-enyl)-2H-furo[4,5-b]xanthen-5-one (2R)-4,7,8-trihydroxy-2,3,3-trim…

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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) 5.41 5.64 -12.17 3 6 0 100 396.439 2 ↓

Analogs

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Popular Name: (2S)-4,7,8-trihydroxy-2,3,3-trimethyl-11-(3-methylbut-2-enyl)-2H-furo[4,5-b]xanthen-5-one (2S)-4,7,8-trihydroxy-2,3,3-trim…

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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) 5.41 5.65 -12.03 3 6 0 100 396.439 2 ↓

Analogs

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Popular Name: DNC013865 DNC013865

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NANH-1-B Sialidase (cluster #1 Of 1), Bacterial Bacteria 98 0.34 Binding ≤ 10μM
Z102352-1-O Plasma (cluster #1 Of 3), Other Other 2200 0.27 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NANH_CLOPE P10481 Sialidase, Clope 186 0.32 Binding ≤ 1μM
NANH_CLOPE P10481 Sialidase, Clope 186 0.32 Binding ≤ 10μM
Z102352 Z102352 Plasma 2200 0.27 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) 5.64 5.69 -12.21 3 6 0 100 396.439 2 ↓

Analogs

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Popular Name: DNC013865 DNC013865

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NANH-1-B Sialidase (cluster #1 Of 1), Bacterial Bacteria 98 0.34 Binding ≤ 10μM
Z102352-1-O Plasma (cluster #1 Of 3), Other Other 2200 0.27 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NANH_CLOPE P10481 Sialidase, Clope 186 0.32 Binding ≤ 1μM
NANH_CLOPE P10481 Sialidase, Clope 186 0.32 Binding ≤ 10μM
Z102352 Z102352 Plasma 2200 0.27 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) 5.64 5.69 -9.61 3 6 0 100 396.439 2 ↓

Analogs

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Popular Name: (2S)-11-(1,1-dimethylprop-2-enyl)-4,8,9-trihydroxy-2-(1-hydroxy-1-methyl-ethyl)-2,3-dihydrofuro[3,2- (2S)-11-(1,1-dimethylprop-2-enyl…

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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) 4.41 3.3 -13.51 4 7 0 120 412.438 3 ↓

Analogs

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Popular Name: (2R)-11-(1,1-dimethylprop-2-enyl)-4,8,9-trihydroxy-2-(1-hydroxy-1-methyl-ethyl)-2,3-dihydrofuro[3,2- (2R)-11-(1,1-dimethylprop-2-enyl…

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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) 4.41 2.9 -12.7 4 7 0 120 412.438 3 ↓

Parameters Provided:

ring.id = 137446
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 = 137446 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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