UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (6R)-6,9,11-trihydroxy-6H-chromeno[3,4-b]chromen-12-one (6R)-6,9,11-trihydroxy-6H-chrome…

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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) 2.17 0.86 -14.95 3 6 0 100 298.25 0 ↓

Analogs

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Popular Name: (6S)-6,9,11-trihydroxy-6H-chromeno[3,4-b]chromen-12-one (6S)-6,9,11-trihydroxy-6H-chrome…

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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) 2.17 1.36 -13.69 3 6 0 100 298.25 0 ↓

Analogs

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Popular Name: Boeravinone G Boeravinone G

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ABCG2-1-E ATP-binding Cassette Sub-family G Member 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 700 0.34 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ABCG2_HUMAN Q9UNQ0 ATP-binding Cassette Sub-family G Member 2, Human 700 0.34 Binding ≤ 1μM
ABCG2_HUMAN Q9UNQ0 ATP-binding Cassette Sub-family G Member 2, Human 700 0.34 Binding ≤ 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) 2.82 3.32 -12.08 2 7 0 98 342.303 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Boeravinone G Boeravinone G

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ABCG2-1-E ATP-binding Cassette Sub-family G Member 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 700 0.34 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ABCG2_HUMAN Q9UNQ0 ATP-binding Cassette Sub-family G Member 2, Human 700 0.34 Binding ≤ 1μM
ABCG2_HUMAN Q9UNQ0 ATP-binding Cassette Sub-family G Member 2, Human 700 0.34 Binding ≤ 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) 2.82 2.87 -13.41 2 7 0 98 342.303 2 ↓

Analogs

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Popular Name: (6R)-6,10,11-trihydroxy-9-methoxy-6H-chromeno[2,3-c]chromen-12-one (6R)-6,10,11-trihydroxy-9-methox…

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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) 2.22 1.31 -15.34 3 7 0 109 328.276 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S)-6,10,11-trihydroxy-9-methoxy-6H-chromeno[2,3-c]chromen-12-one (6S)-6,10,11-trihydroxy-9-methox…

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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) 2.22 1.81 -14.95 3 7 0 109 328.276 1 ↓

Parameters Provided:

ring.id = 134143
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 = 134143 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=134143&filter.purchasability=annotated

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