UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

36160004
36160004

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Popular Name: (3R)-N-(3-chloro-2-methyl-phenyl)-1-[(4R)-4,6,7,8,9,10-hexahydro-3H-purino[9,8-a]azepin-4-yl]piperid (3R)-N-(3-chloro-2-methyl-phenyl…

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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) 3.70 8.99 -13.56 2 7 0 75 440.979 3 ↓
Mid Mid (pH 6-8) 3.70 9.41 -30.61 3 7 1 76 441.987 3 ↓
Lo Low (pH 4.5-6) 3.70 11.23 -39.97 3 7 1 76 441.987 3 ↓

Analogs

36159999
36159999

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Popular Name: (3S)-N-(3-chloro-2-methyl-phenyl)-1-[(4R)-4,6,7,8,9,10-hexahydro-3H-purino[9,8-a]azepin-4-yl]piperid (3S)-N-(3-chloro-2-methyl-phenyl…

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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) 3.70 10.31 -13.51 2 7 0 75 440.979 3 ↓
Mid Mid (pH 6-8) 3.70 10.7 -31.6 3 7 1 76 441.987 3 ↓
Lo Low (pH 4.5-6) 3.70 12.82 -102.2 4 7 2 77 442.995 3 ↓

Parameters Provided:

ring.id = 77765
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 = 77765 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=77765&filter.purchasability=annotated

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