UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

11535962
11535962
11535963
11535963
12667920
12667920

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Popular Name: (3Z)-3-[[(3S,6S)-2,7,7-trimethyl-3-bicyclo[4.1.0]hept-1-enyl]imino]cyclohexan-1-one (3Z)-3-[[(3S,6S)-2,7,7-trimethyl…

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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) 3.18 8.71 -13.84 1 2 0 29 245.366 2 ↓
Hi High (pH 8-9.5) 3.72 7.84 -42.52 0 2 -1 35 244.358 1 ↓

Analogs

11535963
11535963
12667920
12667920
11535961
11535961

Draw Identity 99% 90% 80% 70%

Popular Name: (3Z)-3-[[(3R,6R)-2,7,7-trimethyl-3-bicyclo[4.1.0]hept-1-enyl]imino]cyclohexan-1-one (3Z)-3-[[(3R,6R)-2,7,7-trimethyl…

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Activity (Go SEA)

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) 3.18 8.71 -13.82 1 2 0 29 245.366 2 ↓
Hi High (pH 8-9.5) 3.72 7.85 -42.54 0 2 -1 35 244.358 1 ↓

Analogs

12667920
12667920
11535961
11535961
11535962
11535962

Draw Identity 99% 90% 80% 70%

Popular Name: (3Z)-3-[[(3R,6S)-2,7,7-trimethyl-3-bicyclo[4.1.0]hept-1-enyl]imino]cyclohexan-1-one (3Z)-3-[[(3R,6S)-2,7,7-trimethyl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 3.18 8.45 -12.45 1 2 0 29 245.366 2 ↓
Hi High (pH 8-9.5) 3.72 7.57 -42.31 0 2 -1 35 244.358 1 ↓

Parameters Provided:

ring.id = 40603
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 = 40603 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=40603&filter.purchasability=annotated

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