UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-1-(5-tetralin-5-yl-2-thienyl)propan-1-one 2-methyl-1-(5-tetralin-5-yl-2-th…

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) 5.56 11.54 -5.66 0 1 0 17 284.424 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(5-tetralin-5-yl-2-thienyl)butan-1-one 1-(5-tetralin-5-yl-2-thienyl)but…

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) 5.88 11.71 -5.74 0 1 0 17 284.424 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(5-tetralin-5-yl-2-thienyl)propan-1-one 1-(5-tetralin-5-yl-2-thienyl)pro…

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) 5.32 10.95 -5.86 0 1 0 17 270.397 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(5-tetralin-5-yl-2-thienyl)butan-1-amine (1S)-1-(5-tetralin-5-yl-2-thieny…

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) 3.84 9.95 -43.15 3 1 1 28 286.464 4 ↓
Hi High (pH 8-9.5) 3.84 9.64 -2.93 2 1 0 26 285.456 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(5-tetralin-5-yl-2-thienyl)butan-1-amine (1R)-1-(5-tetralin-5-yl-2-thieny…

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) 3.84 9.95 -43.8 3 1 1 28 286.464 4 ↓
Hi High (pH 8-9.5) 3.84 9.62 -3.82 2 1 0 26 285.456 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(5-tetralin-5-yl-2-thienyl)propan-1-amine (1S)-1-(5-tetralin-5-yl-2-thieny…

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) 3.28 9.19 -42 3 1 1 28 272.437 3 ↓
Hi High (pH 8-9.5) 3.28 8.85 -3.84 2 1 0 26 271.429 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(5-tetralin-5-yl-2-thienyl)propan-1-amine (1R)-1-(5-tetralin-5-yl-2-thieny…

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) 3.28 9.19 -42.55 3 1 1 28 272.437 3 ↓
Hi High (pH 8-9.5) 3.28 8.87 -3.04 2 1 0 26 271.429 3 ↓

Parameters Provided:

ring.id = 568276
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 = 568276 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=568276&filter.purchasability=annotated

Embed Link to Results