UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 3-[(3aR,4R)-4,5,6,7-tetrahydro-3aH-imidazo[4,5-c]pyridin-4-yl]-9-ethyl-carbazole 3-[(3aR,4R)-4,5,6,7-tetrahydro-3…

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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) 3.73 10.6 -47.63 3 4 1 50 317.416 2 ↓
Hi High (pH 8-9.5) 3.73 9.5 -9.49 2 4 0 46 316.408 2 ↓
Lo Low (pH 4.5-6) 3.73 11.06 -109.76 4 4 2 51 318.424 2 ↓

Analogs

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Popular Name: 3-[(3aR,4S)-4,5,6,7-tetrahydro-3aH-imidazo[4,5-c]pyridin-4-yl]-9-ethyl-carbazole 3-[(3aR,4S)-4,5,6,7-tetrahydro-3…

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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) 3.73 10.6 -47.75 3 4 1 50 317.416 2 ↓
Hi High (pH 8-9.5) 3.73 9.25 -9.26 2 4 0 46 316.408 2 ↓
Lo Low (pH 4.5-6) 3.73 11.05 -109.71 4 4 2 51 318.424 2 ↓

Parameters Provided:

ring.id = 397227
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 = 397227 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=397227&filter.purchasability=annotated

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