UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (S)-(5-bromo-2-thienyl)-(1-naphthyl)methanamine (S)-(5-bromo-2-thienyl)-(1-napht…

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) 4.89 8.16 -48.7 3 1 1 28 319.247 2 ↓
Mid Mid (pH 6-8) 4.89 7.83 -4.37 2 1 0 26 318.239 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (R)-(5-bromo-2-thienyl)-(1-naphthyl)methanamine (R)-(5-bromo-2-thienyl)-(1-napht…

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) 4.89 8.11 -49.08 3 1 1 28 319.247 2 ↓
Mid Mid (pH 6-8) 4.89 7.78 -4.62 2 1 0 26 318.239 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(5-bromo-2-thienyl)-N-methyl-1-(1-naphthyl)methanamine (1S)-1-(5-bromo-2-thienyl)-N-met…

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) 5.27 9.81 -41.94 2 1 1 17 333.274 3 ↓
Hi High (pH 8-9.5) 5.27 8.86 -4.17 1 1 0 12 332.266 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(5-bromo-2-thienyl)-N-methyl-1-(1-naphthyl)methanamine (1R)-1-(5-bromo-2-thienyl)-N-met…

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) 5.27 10 -42.73 2 1 1 17 333.274 3 ↓
Hi High (pH 8-9.5) 5.27 9.01 -3.89 1 1 0 12 332.266 3 ↓

Analogs

40237385
40237385

Draw Identity 99% 90% 80% 70%

Popular Name: 8-[(S)-(5-bromo-2-thienyl)-hydroxy-methyl]naphthalene-1-carboxylic 8-[(S)-(5-bromo-2-thienyl)-hydro…

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 8.98 -54.87 1 3 -1 60 362.224 3 ↓

Analogs

40237383
40237383

Draw Identity 99% 90% 80% 70%

Popular Name: 8-[(R)-(5-bromo-2-thienyl)-hydroxy-methyl]naphthalene-1-carboxylic 8-[(R)-(5-bromo-2-thienyl)-hydro…

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 8.99 -54.81 1 3 -1 60 362.224 3 ↓

Analogs

35498511
35498511

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(5-chloro-2-thienyl)-N-methyl-1-(1-naphthyl)methanamine (1S)-1-(5-chloro-2-thienyl)-N-me…

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) 5.13 9.7 -41.98 2 1 1 17 288.823 3 ↓
Hi High (pH 8-9.5) 5.13 8.76 -4.17 1 1 0 12 287.815 3 ↓

Analogs

35498509
35498509

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(5-chloro-2-thienyl)-N-methyl-1-(1-naphthyl)methanamine (1R)-1-(5-chloro-2-thienyl)-N-me…

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) 5.13 9.89 -42.71 2 1 1 17 288.823 3 ↓
Hi High (pH 8-9.5) 5.13 8.91 -3.82 1 1 0 12 287.815 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (S)-(5-chloro-2-thienyl)-(4-methoxy-1-naphthyl)methanamine (S)-(5-chloro-2-thienyl)-(4-meth…

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) 4.77 7.4 -51.51 3 2 1 37 304.822 3 ↓
Hi High (pH 8-9.5) 4.77 7.07 -5.86 2 2 0 35 303.814 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (R)-(5-chloro-2-thienyl)-(4-methoxy-1-naphthyl)methanamine (R)-(5-chloro-2-thienyl)-(4-meth…

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) 4.77 7.36 -51.8 3 2 1 37 304.822 3 ↓
Hi High (pH 8-9.5) 4.77 7.02 -6.02 2 2 0 35 303.814 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(5-chloro-2-thienyl)-1-(4-methoxy-1-naphthyl)-N-methyl-methanamine (1S)-1-(5-chloro-2-thienyl)-1-(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) 5.14 9.05 -44.67 2 2 1 26 318.849 4 ↓
Hi High (pH 8-9.5) 5.14 8.1 -5.49 1 2 0 21 317.841 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(5-chloro-2-thienyl)-1-(4-methoxy-1-naphthyl)-N-methyl-methanamine (1R)-1-(5-chloro-2-thienyl)-1-(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) 5.14 9.24 -45.41 2 2 1 26 318.849 4 ↓
Hi High (pH 8-9.5) 5.14 8.26 -5.24 1 2 0 21 317.841 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(3-methyl-2-thienyl)-1-(1-naphthyl)ethanol (1R)-1-(3-methyl-2-thienyl)-1-(1…

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) 4.12 7.99 -5.06 1 1 0 20 268.381 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(3-methyl-2-thienyl)-1-(1-naphthyl)ethanol (1S)-1-(3-methyl-2-thienyl)-1-(1…

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) 4.12 7.73 -4.71 1 1 0 20 268.381 2 ↓

Parameters Provided:

ring.id = 13150
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 = 13150 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=13150&filter.purchasability=annotated

Embed Link to Results