UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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

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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) 0.62 5.79 -44.2 2 3 1 34 238.38 2 ↓
Hi High (pH 8-9.5) 0.62 4.79 -7.27 1 3 0 30 237.372 2 ↓

Analogs

43033377
43033377
43033381
43033381
43033385
43033385
43033389
43033389
48734006
48734006

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

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) 0.62 6.02 -43.79 2 3 1 34 238.38 2 ↓
Hi High (pH 8-9.5) 0.62 5 -7.14 1 3 0 30 237.372 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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) 0.62 5.96 -44.09 2 3 1 34 238.38 2 ↓
Hi High (pH 8-9.5) 0.62 4.97 -7.65 1 3 0 30 237.372 2 ↓

Analogs

43033377
43033377
43033381
43033381
43033385
43033385
43033389
43033389
48734006
48734006

Draw Identity 99% 90% 80% 70%

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

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) 0.62 5.81 -44.37 2 3 1 34 238.38 2 ↓
Hi High (pH 8-9.5) 0.62 4.75 -6.58 1 3 0 30 237.372 2 ↓

Parameters Provided:

ring.id = 141717
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 = 141717 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=141717&filter.purchasability=annotated

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