UCSF
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Analogs

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Popular Name: 1-(dimethoxy-oxo-BLAHyl)-2-(2-furyl)ethane-1,2-dione 1-(dimethoxy-oxo-BLAHyl)-2-(2-fu…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FKB1A-1-E FK506-binding Protein 1A (cluster #1 Of 1), Eukaryotic Eukaryotes 279 0.30 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
FKB1A_HUMAN P62942 FK506-binding Protein 1A, Human 279 0.30 Binding ≤ 1μM
FKB1A_HUMAN P62942 FK506-binding Protein 1A, Human 279 0.30 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) 1.76 7.97 -13.01 0 8 0 89 424.453 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(dimethoxy-oxo-BLAHyl)-2-(2-furyl)ethane-1,2-dione 1-(dimethoxy-oxo-BLAHyl)-2-(2-fu…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FKB1A-1-E FK506-binding Protein 1A (cluster #1 Of 1), Eukaryotic Eukaryotes 279 0.30 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
FKB1A_HUMAN P62942 FK506-binding Protein 1A, Human 279 0.30 Binding ≤ 1μM
FKB1A_HUMAN P62942 FK506-binding Protein 1A, Human 279 0.30 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) 1.76 7.96 -14.3 0 8 0 89 424.453 4 ↓

Parameters Provided:

ring.id = 225061
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 = 225061 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=225061&filter.purchasability=annotated

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