UCSF
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Popular Name: [(2S,3R,4S,5R)-5-(6-amino-2-phenyl-purin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl [(2S,3R,4S,5R)-5-(6-amino-2-phen…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
P71716-1-B 2,3-dihydroxybenzoate-AMP Ligase (cluster #1 Of 1), Bacterial Bacteria 0 0.00 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
P71716_MYCTU P71716 2,3-dihydroxybenzoate-AMP Ligase, Myctu 0.1 0.37 Binding ≤ 1μM
P71716_MYCTU P71716 2,3-dihydroxybenzoate-AMP Ligase, Myctu 0.1 0.37 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) 2.05 -2.04 -65.42 5 14 -1 218 541.522 7 ↓
Mid Mid (pH 6-8) 2.53 0.44 -30.81 6 14 0 212 542.53 7 ↓

Parameters Provided:

ring.id = 168091
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 = 168091 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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