UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

40512304
40512304
40512305
40512305
45657194
45657194
45657196
45657196
45657198
45657198

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Popular Name: (4R)-1-methyl-N-[[(3S)-tetrahydrofuran-3-yl]methyl]-4,5,6,7-tetrahydroindazol-4-amine (4R)-1-methyl-N-[[(3S)-tetrahydr…

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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) 0.46 4.55 -43.58 2 4 1 44 236.339 3 ↓
Hi High (pH 8-9.5) 0.46 3.2 -8.52 1 4 0 39 235.331 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-1-methyl-N-[[(3S)-tetrahydrofuran-3-yl]methyl]-4,5,6,7-tetrahydroindazol-4-amine (4S)-1-methyl-N-[[(3S)-tetrahydr…

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) 0.46 4.58 -43.74 2 4 1 44 236.339 3 ↓
Hi High (pH 8-9.5) 0.46 3.22 -6.59 1 4 0 39 235.331 3 ↓

Analogs

40512304
40512304
40512305
40512305
32166659
32166659
32166661
32166661
24993190
24993190

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-1-methyl-N-[[(3R)-tetrahydrofuran-3-yl]methyl]-4,5,6,7-tetrahydroindazol-4-amine (4R)-1-methyl-N-[[(3R)-tetrahydr…

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) 0.46 4.56 -44.68 2 4 1 44 236.339 3 ↓
Hi High (pH 8-9.5) 0.46 3.19 -7.68 1 4 0 39 235.331 3 ↓

Analogs

40512304
40512304
40512305
40512305
32166659
32166659
32166661
32166661
24993190
24993190

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-1-methyl-N-[[(3R)-tetrahydrofuran-3-yl]methyl]-4,5,6,7-tetrahydroindazol-4-amine (4S)-1-methyl-N-[[(3R)-tetrahydr…

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) 0.46 4.59 -44.54 2 4 1 44 236.339 3 ↓
Hi High (pH 8-9.5) 0.46 3.21 -6.95 1 4 0 39 235.331 3 ↓

Parameters Provided:

ring.id = 141837
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 = 141837 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=141837&filter.purchasability=annotated

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