UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (4S)-N-[[(1R)-cyclohex-3-en-1-yl]methyl]-2,6,6-trimethyl-5,7-dihydro-4H-benzofuran-4-amine (4S)-N-[[(1R)-cyclohex-3-en-1-yl…

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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) 3.45 9.92 -41.06 2 2 1 30 274.428 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-N-[[(1R)-cyclohex-3-en-1-yl]methyl]-2,6,6-trimethyl-5,7-dihydro-4H-benzofuran-4-amine (4R)-N-[[(1R)-cyclohex-3-en-1-yl…

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) 3.45 9.91 -41.04 2 2 1 30 274.428 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-N-[[(1S)-cyclohex-3-en-1-yl]methyl]-2,6,6-trimethyl-5,7-dihydro-4H-benzofuran-4-amine (4S)-N-[[(1S)-cyclohex-3-en-1-yl…

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) 3.45 9.92 -41.01 2 2 1 30 274.428 3 ↓

Analogs

44686191
44686191
44686194
44686194
44686342
44686342
44686344
44686344
48781940
48781940

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-N-[[(1S)-cyclohex-3-en-1-yl]methyl]-2,6,6-trimethyl-5,7-dihydro-4H-benzofuran-4-amine (4R)-N-[[(1S)-cyclohex-3-en-1-yl…

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) 3.45 9.91 -41.05 2 2 1 30 274.428 3 ↓

Parameters Provided:

ring.id = 150981
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 = 150981 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=150981&filter.purchasability=annotated

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