UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

40786174
40786174
40786176
40786176

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Popular Name: 9-[(2R,3S,5R)-3-fluoro-5-[[(4S)-7-methyl-4-oxo-3,5-dioxa-4$l^{5}-phosphabicyclo[4.4.0]deca-1(10),6,8 9-[(2R,3S,5R)-3-fluoro-5-[[(4S)-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80874-1-O CEM (T-cell Leukemia) (cluster #1 Of 7), Other Other 3570 0.25 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80874 Z80874 CEM (T-cell Leukemia) 3570 0.25 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) 0.83 9.08 -32.56 1 10 0 118 436.336 4 ↓
Hi High (pH 8-9.5) 1.29 7.01 -66.51 0 10 -1 121 435.328 4 ↓

Analogs

40786174
40786174
40786176
40786176

Draw Identity 99% 90% 80% 70%

Popular Name: 9-[(2R,3S,5R)-3-fluoro-5-[[(4R)-7-methyl-4-oxo-3,5-dioxa-4$l^{5}-phosphabicyclo[4.4.0]deca-1(10),6,8 9-[(2R,3S,5R)-3-fluoro-5-[[(4R)-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80874-1-O CEM (T-cell Leukemia) (cluster #1 Of 7), Other Other 3570 0.25 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80874 Z80874 CEM (T-cell Leukemia) 3570 0.25 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) 0.83 9.08 -33 1 10 0 118 436.336 4 ↓
Hi High (pH 8-9.5) 1.29 7.01 -67.97 0 10 -1 121 435.328 4 ↓

Parameters Provided:

ring.id = 516215
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 = 516215 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=516215&filter.purchasability=annotated

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