UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-[[(1S,3R)-7-hydroxy-3,4-dimethyl-indan-1-yl]amino]azepan-2-one (3R)-3-[[(1S,3R)-7-hydroxy-3,4-d…

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) 2.61 4.36 -7.92 3 4 0 61 288.391 2 ↓

Analogs

43226569
43226569
43226571
43226571
26171543
26171543
26171547
26171547

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-[[(1S,3S)-7-hydroxy-3,4-dimethyl-indan-1-yl]amino]azepan-2-one (3R)-3-[[(1S,3S)-7-hydroxy-3,4-d…

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) 2.61 3.84 -8.21 3 4 0 61 288.391 2 ↓

Analogs

43226569
43226569
43226571
43226571
26171543
26171543
26171547
26171547

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-[[(1R,3R)-7-hydroxy-3,4-dimethyl-indan-1-yl]amino]azepan-2-one (3R)-3-[[(1R,3R)-7-hydroxy-3,4-d…

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) 2.61 4.31 -6.9 3 4 0 61 288.391 2 ↓

Analogs

43226569
43226569
43226571
43226571
26171543
26171543
26171547
26171547

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-[[(1R,3S)-7-hydroxy-3,4-dimethyl-indan-1-yl]amino]azepan-2-one (3R)-3-[[(1R,3S)-7-hydroxy-3,4-d…

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) 2.61 2.69 -10.4 3 4 0 61 288.391 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-[[(1S)-4-hydroxyindan-1-yl]amino]azepan-2-one (3R)-3-[[(1S)-4-hydroxyindan-1-y…

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) 1.88 3 -44.92 4 4 1 66 261.345 2 ↓
Hi High (pH 8-9.5) 1.88 2.89 -9.23 3 4 0 61 260.337 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-[[(1R)-4-hydroxyindan-1-yl]amino]azepan-2-one (3R)-3-[[(1R)-4-hydroxyindan-1-y…

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) 1.88 2.55 -42.45 4 4 1 66 261.345 2 ↓
Hi High (pH 8-9.5) 1.88 2.61 -8.39 3 4 0 61 260.337 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-[[(1S)-4-hydroxyindan-1-yl]amino]azepan-2-one (3S)-3-[[(1S)-4-hydroxyindan-1-y…

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) 1.88 2.68 -42.54 4 4 1 66 261.345 2 ↓
Hi High (pH 8-9.5) 1.88 2.81 -9.61 3 4 0 61 260.337 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-[[(1R)-4-hydroxyindan-1-yl]amino]azepan-2-one (3S)-3-[[(1R)-4-hydroxyindan-1-y…

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) 1.88 2.96 -43.6 4 4 1 66 261.345 2 ↓
Hi High (pH 8-9.5) 1.88 2.85 -9.21 3 4 0 61 260.337 2 ↓

Parameters Provided:

ring.id = 129487
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 = 129487 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=129487&filter.purchasability=annotated

Embed Link to Results