UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

37988186
37988186
37988187
37988187

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Popular Name: 8-methyl-N-[[(3S)-tetrahydrofuran-3-yl]methyl]quinolin-5-amine 8-methyl-N-[[(3S)-tetrahydrofura…

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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) 2.94 5.55 -8.27 1 3 0 34 242.322 3 ↓
Mid Mid (pH 6-8) 2.94 5.9 -30.73 2 3 1 35 243.33 3 ↓

Analogs

37988186
37988186
37988187
37988187

Draw Identity 99% 90% 80% 70%

Popular Name: 8-methyl-N-[[(3R)-tetrahydrofuran-3-yl]methyl]quinolin-5-amine 8-methyl-N-[[(3R)-tetrahydrofura…

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) 2.94 5.56 -8.28 1 3 0 34 242.322 3 ↓
Mid Mid (pH 6-8) 2.94 5.9 -30.84 2 3 1 35 243.33 3 ↓

Analogs

1778811
1778811

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Popular Name: 8-chloro-N-[[(3S)-tetrahydrofuran-3-yl]methyl]quinolin-5-amine 8-chloro-N-[[(3S)-tetrahydrofura…

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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) 3.17 5.31 -9.64 1 3 0 34 262.74 3 ↓

Analogs

1778811
1778811

Draw Identity 99% 90% 80% 70%

Popular Name: 8-chloro-N-[[(3R)-tetrahydrofuran-3-yl]methyl]quinolin-5-amine 8-chloro-N-[[(3R)-tetrahydrofura…

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) 3.17 5.33 -9.69 1 3 0 34 262.74 3 ↓

Parameters Provided:

ring.id = 147747
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 = 147747 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=147747&filter.purchasability=annotated

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