UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N-(2-dimethylaminoethyl)-methyl-oxo-BLAHcarboxamide N-(2-dimethylaminoethyl)-methyl-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80362-1-O P388 (Lymphoma Cells) (cluster #1 Of 8), Other Other 6600 0.27 Functional ≤ 10μM
Z81072-1-O Jurkat (Acute Leukemic T-cells) (cluster #1 Of 10), Other Other 1420 0.30 Functional ≤ 10μM
Z81164-1-O LL Cell Line (cluster #1 Of 2), Other Other 1790 0.30 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z81072 Z81072 Jurkat (Acute Leukemic T-cells) 1420 0.30 Functional ≤ 10μM
Z81164 Z81164 LL Cell Line 1790 0.30 Functional ≤ 10μM
Z80362 Z80362 P388 (Lymphoma Cells) 6600 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) 3.52 10.07 -53.33 2 5 1 63 360.437 4 ↓
Hi High (pH 8-9.5) 3.52 7.53 -22.73 1 5 0 62 359.429 4 ↓

Analogs

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Popular Name: benzoyl-hydroxy-BLAHone benzoyl-hydroxy-BLAHone

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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 7.62 -58.15 0 4 -1 70 350.353 2 ↓
Mid Mid (pH 6-8) 4.51 9.62 -16.57 1 4 0 67 351.361 2 ↓

Parameters Provided:

ring.id = 149371
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 = 149371 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=149371&filter.purchasability=annotated

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