UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

35497833
35497833
35497542
35497542
35497543
35497543
35497545
35497545
35497547
35497547

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-cyclobutyl-1-(2,5-dimethyl-3-thienyl)-N-methyl-methanamine (1R)-1-cyclobutyl-1-(2,5-dimethy…

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) 2.75 7.3 -37.23 2 1 1 17 210.366 3 ↓

Analogs

35497542
35497542
35497543
35497543
35497545
35497545
35497547
35497547
35497831
35497831

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-cyclobutyl-1-(2,5-dimethyl-3-thienyl)-N-methyl-methanamine (1S)-1-cyclobutyl-1-(2,5-dimethy…

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) 2.75 7.16 -37.77 2 1 1 17 210.366 3 ↓

Analogs

35502335
35502335
35502132
35502132
35502133
35502133
35502134
35502134
35502135
35502135

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-cyclobutyl-1-(2,5-dichloro-3-thienyl)-N-methyl-methanamine (1R)-1-cyclobutyl-1-(2,5-dichlor…

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) 3.92 6.59 -38.91 2 1 1 17 251.202 3 ↓

Analogs

35502132
35502132
35502133
35502133
35502134
35502134
35502135
35502135
35502334
35502334

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-cyclobutyl-1-(2,5-dichloro-3-thienyl)-N-methyl-methanamine (1S)-1-cyclobutyl-1-(2,5-dichlor…

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) 3.92 6.63 -34.97 2 1 1 17 251.202 3 ↓

Analogs

35503113
35503113
35502688
35502688
35502691
35502691
35502694
35502694
35502697
35502697

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-cyclobutyl-1-(2,5-dibromo-3-thienyl)-N-methyl-methanamine (1R)-1-cyclobutyl-1-(2,5-dibromo…

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) 4.18 6.81 -38.65 2 1 1 17 340.104 3 ↓

Analogs

35502688
35502688
35502691
35502691
35502694
35502694
35502697
35502697
35503110
35503110

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-cyclobutyl-1-(2,5-dibromo-3-thienyl)-N-methyl-methanamine (1S)-1-cyclobutyl-1-(2,5-dibromo…

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) 4.18 6.85 -34.66 2 1 1 17 340.104 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (R)-cyclobutyl-(2,5-dichloro-3-thienyl)methanamine (R)-cyclobutyl-(2,5-dichloro-3-t…

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) 1.66 5.29 -43.77 3 1 1 28 237.175 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (S)-cyclobutyl-(2,5-dichloro-3-thienyl)methanamine (S)-cyclobutyl-(2,5-dichloro-3-t…

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) 1.66 5.71 -43.59 3 1 1 28 237.175 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (R)-cyclobutyl-(2,5-dibromo-3-thienyl)methanamine (R)-cyclobutyl-(2,5-dibromo-3-th…

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) 1.92 5.44 -43.63 3 1 1 28 326.077 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (S)-cyclobutyl-(2,5-dibromo-3-thienyl)methanamine (S)-cyclobutyl-(2,5-dibromo-3-th…

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) 1.92 5.91 -43.4 3 1 1 28 326.077 2 ↓

Parameters Provided:

ring.id = 17495
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 = 17495 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=17495&filter.purchasability=annotated

Embed Link to Results