UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-5-(2-fluorophenyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ol (5R)-5-(2-fluorophenyl)-6,7,8,9-…

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) 3.71 7.87 -4.66 1 1 0 20 256.32 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-5-(2-fluorophenyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ol (5S)-5-(2-fluorophenyl)-6,7,8,9-…

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) 3.71 7.87 -4.67 1 1 0 20 256.32 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-5-(2-fluorophenyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-amine (5R)-5-(2-fluorophenyl)-6,7,8,9-…

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) 4.37 7.57 -35.45 3 1 1 28 256.344 1 ↓
Hi High (pH 8-9.5) 4.37 8.12 -4.41 2 1 0 26 255.336 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-5-(2-fluorophenyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-amine (5S)-5-(2-fluorophenyl)-6,7,8,9-…

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) 4.37 8.27 -40.85 3 1 1 28 256.344 1 ↓
Hi High (pH 8-9.5) 4.37 8.14 -4.37 2 1 0 26 255.336 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-5-(2,3-difluorophenyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ol (5R)-5-(2,3-difluorophenyl)-6,7,…

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) 3.82 7.93 -6.5 1 1 0 20 274.31 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-5-(2,3-difluorophenyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ol (5S)-5-(2,3-difluorophenyl)-6,7,…

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) 3.82 7.93 -6.5 1 1 0 20 274.31 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-5-(2,3-difluorophenyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-amine (5R)-5-(2,3-difluorophenyl)-6,7,…

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) 4.49 7.63 -38.01 3 1 1 28 274.334 1 ↓
Hi High (pH 8-9.5) 4.49 8.19 -6.61 2 1 0 26 273.326 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-5-(2,3-difluorophenyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-amine (5S)-5-(2,3-difluorophenyl)-6,7,…

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) 4.49 8.34 -47.08 3 1 1 28 274.334 1 ↓
Hi High (pH 8-9.5) 4.49 8.2 -6.54 2 1 0 26 273.326 1 ↓

Parameters Provided:

ring.id = 31358
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 = 31358 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=31358&filter.purchasability=annotated

Embed Link to Results