UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (9S)-9-(6-methyl-3-pyridyl)-5,6,7,8-tetrahydrobenzo[7]annulen-9-ol (9S)-9-(6-methyl-3-pyridyl)-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) 2.41 6.62 -5.56 1 2 0 33 253.345 1 ↓
Lo Low (pH 4.5-6) 2.41 7.06 -32.16 2 2 1 34 254.353 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (9R)-9-(6-methyl-3-pyridyl)-5,6,7,8-tetrahydrobenzo[7]annulen-9-ol (9R)-9-(6-methyl-3-pyridyl)-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) 2.41 6.62 -5.58 1 2 0 33 253.345 1 ↓
Lo Low (pH 4.5-6) 2.41 7.06 -32.14 2 2 1 34 254.353 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (9S)-9-(6-methyl-3-pyridyl)-5,6,7,8-tetrahydrobenzo[7]annulen-9-amine (9S)-9-(6-methyl-3-pyridyl)-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) 3.07 7 -41.68 3 2 1 41 253.369 1 ↓
Hi High (pH 8-9.5) 3.07 6.87 -4.46 2 2 0 39 252.361 1 ↓
Lo Low (pH 4.5-6) 3.07 7.44 -100.33 4 2 2 42 254.377 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (9R)-9-(6-methyl-3-pyridyl)-5,6,7,8-tetrahydrobenzo[7]annulen-9-amine (9R)-9-(6-methyl-3-pyridyl)-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) 3.07 6.28 -44.38 3 2 1 41 253.369 1 ↓
Hi High (pH 8-9.5) 3.07 6.84 -4.61 2 2 0 39 252.361 1 ↓
Lo Low (pH 4.5-6) 3.07 6.71 -108.51 4 2 2 42 254.377 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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) 2.13 5.38 -31.42 4 3 1 60 255.341 1 ↓
Mid Mid (pH 6-8) 2.13 4.9 -4.94 3 3 0 59 254.333 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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) 2.13 5.37 -31.39 4 3 1 60 255.341 1 ↓
Mid Mid (pH 6-8) 2.13 4.9 -4.94 3 3 0 59 254.333 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-5-(4-amino-3-pyridyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ol (5R)-5-(4-amino-3-pyridyl)-6,7,8…

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) 1.77 4.6 -32.52 4 3 1 60 255.341 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-5-(4-amino-3-pyridyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ol (5S)-5-(4-amino-3-pyridyl)-6,7,8…

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) 1.77 4.59 -32.5 4 3 1 60 255.341 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-5-(5-fluoro-3-pyridyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-amine (5R)-5-(5-fluoro-3-pyridyl)-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) 3.33 5.74 -48.86 3 2 1 41 257.332 1 ↓
Hi High (pH 8-9.5) 3.33 6.28 -3.64 2 2 0 39 256.324 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-5-(5-fluoro-3-pyridyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-amine (5S)-5-(5-fluoro-3-pyridyl)-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) 3.33 6.44 -42.23 3 2 1 41 257.332 1 ↓
Hi High (pH 8-9.5) 3.33 6.32 -3.46 2 2 0 39 256.324 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-5-(5-fluoro-3-pyridyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ol (5R)-5-(5-fluoro-3-pyridyl)-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) 2.66 6.07 -4.44 1 2 0 33 257.308 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-5-(5-fluoro-3-pyridyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ol (5S)-5-(5-fluoro-3-pyridyl)-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) 2.66 6.07 -4.42 1 2 0 33 257.308 1 ↓

Parameters Provided:

ring.id = 316393
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 = 316393 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=316393&filter.purchasability=annotated

Embed Link to Results