UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (1S)-6-methoxy-N-(3-pyrrolidin-1-ylpropyl)tetralin-1-amine (1S)-6-methoxy-N-(3-pyrrolidin-1…

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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) 2.29 8.2 -36.08 2 3 1 26 289.443 6 ↓
Mid Mid (pH 6-8) 2.29 6.91 -43.71 2 3 1 29 289.443 6 ↓

Analogs

44685068
44685068
44685071
44685071
44685074
44685074
44685075
44685075

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-6-methoxy-N-(3-pyrrolidin-1-ylpropyl)tetralin-1-amine (1R)-6-methoxy-N-(3-pyrrolidin-1…

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) 2.29 8.5 -36.04 2 3 1 26 289.443 6 ↓
Mid Mid (pH 6-8) 2.29 6.9 -43.79 2 3 1 29 289.443 6 ↓

Analogs

37859729
37859729
37859730
37859730
37859731
37859731
37859732
37859732

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-N-(3-pyrrolidin-1-ylpropyl)tetralin-1-amine (1R)-N-(3-pyrrolidin-1-ylpropyl)…

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) 2.26 9.2 -33.53 2 2 1 16 259.417 5 ↓
Mid Mid (pH 6-8) 2.26 7.57 -40.17 2 2 1 20 259.417 5 ↓

Analogs

37859729
37859729
37859730
37859730
37859731
37859731
37859732
37859732

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-N-(3-pyrrolidin-1-ylpropyl)tetralin-1-amine (1S)-N-(3-pyrrolidin-1-ylpropyl)…

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) 2.26 8.9 -33.61 2 2 1 16 259.417 5 ↓
Mid Mid (pH 6-8) 2.26 7.59 -40.15 2 2 1 20 259.417 5 ↓

Parameters Provided:

ring.id = 25690
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 = 25690 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=25690&filter.purchasability=annotated

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