UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2-[(1S,3R)-3-methylcyclohexyl]sulfanyl-5,6,7,8-tetrahydroquinoline-3-carboxamidine 2-[(1S,3R)-3-methylcyclohexyl]su…

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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) 3.28 8.18 -30.42 4 3 1 65 304.483 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1S,3S)-3-methylcyclohexyl]sulfanyl-5,6,7,8-tetrahydroquinoline-3-carboxamidine 2-[(1S,3S)-3-methylcyclohexyl]su…

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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) 3.28 7.95 -30.32 4 3 1 65 304.483 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-[(1S,3R)-3-methylcyclohexyl]sulfanyl-5,6,7,8-tetrahydroquinolin-3-yl]methanamine [2-[(1S,3R)-3-methylcyclohexyl]s…

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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) 4.08 8.66 -42.3 3 2 1 41 291.484 3 ↓
Hi High (pH 8-9.5) 4.08 8.22 -4.42 2 2 0 39 290.476 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-[(1S,3S)-3-methylcyclohexyl]sulfanyl-5,6,7,8-tetrahydroquinolin-3-yl]methanamine [2-[(1S,3S)-3-methylcyclohexyl]s…

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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) 4.08 8.43 -42.15 3 2 1 41 291.484 3 ↓
Hi High (pH 8-9.5) 4.08 7.99 -4.4 2 2 0 39 290.476 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-[(1R,3R)-3-methylcyclohexyl]sulfanyl-5,6,7,8-tetrahydroquinolin-3-yl]methanamine [2-[(1R,3R)-3-methylcyclohexyl]s…

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) 4.08 8.43 -42.01 3 2 1 41 291.484 3 ↓
Hi High (pH 8-9.5) 4.08 7.99 -4.44 2 2 0 39 290.476 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-[(1R,3S)-3-methylcyclohexyl]sulfanyl-5,6,7,8-tetrahydroquinolin-3-yl]methanamine [2-[(1R,3S)-3-methylcyclohexyl]s…

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) 4.08 8.66 -42.16 3 2 1 41 291.484 3 ↓
Hi High (pH 8-9.5) 4.08 8.22 -4.41 2 2 0 39 290.476 3 ↓

Parameters Provided:

ring.id = 141868
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 = 141868 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=141868&filter.purchasability=annotated

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