UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3aR,5S,7aS)-2-(4-methyl-3-nitro-phenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine (3aR,5S,7aS)-2-(4-methyl-3-nitro…

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) 2.51 7.15 -54.85 3 5 1 77 276.36 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3aR,5R,7aS)-2-(4-methyl-3-nitro-phenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine (3aR,5R,7aS)-2-(4-methyl-3-nitro…

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) 2.51 7.16 -50.79 3 5 1 77 276.36 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3aR,5S,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-5-chloro-benzonitrile 2-[(3aR,5S,7aS)-5-amino-1,3,3a,4…

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) 2.54 7.36 -50.87 3 3 1 55 276.791 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3aR,5R,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-5-chloro-benzonitrile 2-[(3aR,5R,7aS)-5-amino-1,3,3a,4…

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) 2.54 7.34 -54.17 3 3 1 55 276.791 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3aR,5S,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-5-chloro-benzamide 2-[(3aR,5S,7aS)-5-amino-1,3,3a,4…

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) 1.60 4.28 -49.41 5 4 1 74 294.806 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3aR,5R,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-5-chloro-benzamide 2-[(3aR,5R,7aS)-5-amino-1,3,3a,4…

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) 1.60 4.26 -51.84 5 4 1 74 294.806 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3aR,5S,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-6-chloro-benzonitrile 2-[(3aR,5S,7aS)-5-amino-1,3,3a,4…

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) 2.52 7.26 -53.28 3 3 1 55 276.791 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3aR,5R,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-6-chloro-benzonitrile 2-[(3aR,5R,7aS)-5-amino-1,3,3a,4…

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) 2.52 7.25 -57.08 3 3 1 55 276.791 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3aR,5S,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-6-chloro-benzamide 2-[(3aR,5S,7aS)-5-amino-1,3,3a,4…

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) 1.58 3.53 -52.03 5 4 1 74 294.806 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3aR,5R,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-6-chloro-benzamide 2-[(3aR,5R,7aS)-5-amino-1,3,3a,4…

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) 1.58 3.51 -55.75 5 4 1 74 294.806 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3aR,5S,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-chloro-benzonitrile 2-[(3aR,5S,7aS)-5-amino-1,3,3a,4…

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) 2.54 7.37 -48.5 3 3 1 55 276.791 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3aR,5R,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-chloro-benzonitrile 2-[(3aR,5R,7aS)-5-amino-1,3,3a,4…

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) 2.54 7.35 -50.42 3 3 1 55 276.791 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3aR,5S,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-chloro-benzamide 2-[(3aR,5S,7aS)-5-amino-1,3,3a,4…

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) 1.60 4.28 -48.58 5 4 1 74 294.806 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3aR,5R,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-chloro-benzamide 2-[(3aR,5R,7aS)-5-amino-1,3,3a,4…

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) 1.60 4.26 -49.59 5 4 1 74 294.806 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(3aR,5S,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-chloro-benzonitrile 4-[(3aR,5S,7aS)-5-amino-1,3,3a,4…

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) 2.54 7.37 -50.41 3 3 1 55 276.791 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(3aR,5R,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-chloro-benzonitrile 4-[(3aR,5R,7aS)-5-amino-1,3,3a,4…

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) 2.54 7.35 -52.5 3 3 1 55 276.791 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(3aR,5S,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-chloro-benzamide 4-[(3aR,5S,7aS)-5-amino-1,3,3a,4…

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) 1.60 3.79 -50.45 5 4 1 74 294.806 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(3aR,5R,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-chloro-benzamide 4-[(3aR,5R,7aS)-5-amino-1,3,3a,4…

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) 1.60 3.77 -50.91 5 4 1 74 294.806 2 ↓

Parameters Provided:

ring.id = 6081
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 = 6081 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=6081&filter.purchasability=annotated

Embed Link to Results