UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-[(2S,3R)-3,8,8-trimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]-3,4-dihydro-[1,3,5]triazin (4R)-4-[(2S,3R)-3,8,8-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) 4.81 13.81 -38.26 4 5 1 70 364.517 1 ↓
Hi High (pH 8-9.5) 4.81 13.32 -16.81 3 5 0 68 363.509 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-[(2S,3S)-3,8,8-trimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]-3,4-dihydro-[1,3,5]triazin (4R)-4-[(2S,3S)-3,8,8-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) 4.81 11.63 -38.88 4 5 1 70 364.517 1 ↓
Hi High (pH 8-9.5) 4.81 11.12 -17.3 3 5 0 68 363.509 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-[(2R,3R)-3,8,8-trimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]-3,4-dihydro-[1,3,5]triazin (4R)-4-[(2R,3R)-3,8,8-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) 4.81 12.07 -38.07 4 5 1 70 364.517 1 ↓
Hi High (pH 8-9.5) 4.81 11.56 -16.72 3 5 0 68 363.509 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-[(2R,3S)-3,8,8-trimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]-3,4-dihydro-[1,3,5]triazin (4R)-4-[(2R,3S)-3,8,8-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) 4.81 13.64 -39.02 4 5 1 70 364.517 1 ↓
Hi High (pH 8-9.5) 4.81 13.14 -17.12 3 5 0 68 363.509 1 ↓

Parameters Provided:

ring.id = 120986
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 = 120986 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=120986&filter.purchasability=annotated

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