UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (R)-(5-bromo-2-thienyl)-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methanamine (R)-(5-bromo-2-thienyl)-(5,6-dih…

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) 4.29 6.87 -3.82 2 1 0 26 314.273 2 ↓
Mid Mid (pH 6-8) 4.29 7.21 -44.02 3 1 1 28 315.281 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (S)-(5-bromo-2-thienyl)-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methanamine (S)-(5-bromo-2-thienyl)-(5,6-dih…

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) 4.29 6.87 -3.97 2 1 0 26 314.273 2 ↓
Mid Mid (pH 6-8) 4.29 7.21 -44.08 3 1 1 28 315.281 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(5-bromo-2-thienyl)-1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-N-methyl-methanamine (1R)-1-(5-bromo-2-thienyl)-1-(5,…

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) 4.66 8.96 -38.41 2 1 1 17 329.308 3 ↓
Mid Mid (pH 6-8) 4.66 7.63 -3.98 1 1 0 12 328.3 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(5-bromo-2-thienyl)-1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-N-methyl-methanamine (1S)-1-(5-bromo-2-thienyl)-1-(5,…

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) 4.66 8.97 -38.38 2 1 1 17 329.308 3 ↓
Mid Mid (pH 6-8) 4.66 7.63 -3.76 1 1 0 12 328.3 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(R)-(5-bromo-2-thienyl)-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methyl]ethanamine N-[(R)-(5-bromo-2-thienyl)-(5,6-…

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) 5.04 9.79 -36.64 2 1 1 17 343.335 4 ↓
Mid Mid (pH 6-8) 5.04 8.56 -3.75 1 1 0 12 342.327 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(S)-(5-bromo-2-thienyl)-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methyl]ethanamine N-[(S)-(5-bromo-2-thienyl)-(5,6-…

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) 5.04 9.8 -36.69 2 1 1 17 343.335 4 ↓
Mid Mid (pH 6-8) 5.04 8.57 -3.52 1 1 0 12 342.327 4 ↓

Analogs

35497948
35497948

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(5-chloro-2-thienyl)-1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-N-methyl-methanamine (1R)-1-(5-chloro-2-thienyl)-1-(5…

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) 4.53 8.85 -38.25 2 1 1 17 284.857 3 ↓
Mid Mid (pH 6-8) 4.53 7.52 -3.95 1 1 0 12 283.849 3 ↓

Analogs

35497946
35497946

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(5-chloro-2-thienyl)-1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-N-methyl-methanamine (1S)-1-(5-chloro-2-thienyl)-1-(5…

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) 4.53 8.86 -38.33 2 1 1 17 284.857 3 ↓
Mid Mid (pH 6-8) 4.53 7.53 -3.71 1 1 0 12 283.849 3 ↓

Parameters Provided:

ring.id = 12892
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 = 12892 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=12892&filter.purchasability=annotated

Embed Link to Results