UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2R)-2-ethylpyrrolidin-1-yl]-N-(3-furylmethyl)ethanamine 2-[(2R)-2-ethylpyrrolidin-1-yl]-…

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) 1.74 5.74 -31.96 2 3 1 30 223.34 6 ↓
Mid Mid (pH 6-8) 1.74 7.09 -112.56 3 3 2 34 224.348 6 ↓
Mid Mid (pH 6-8) 1.74 5.18 -39.65 2 3 1 33 223.34 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2S)-2-ethylpyrrolidin-1-yl]-N-(3-furylmethyl)ethanamine 2-[(2S)-2-ethylpyrrolidin-1-yl]-…

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) 1.74 5.24 -33.21 2 3 1 30 223.34 6 ↓
Mid Mid (pH 6-8) 1.74 6.59 -114.38 3 3 2 34 224.348 6 ↓
Mid Mid (pH 6-8) 1.74 4.27 -39.32 2 3 1 33 223.34 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-furylmethyl)-2-[(2R)-2-methylpyrrolidin-1-yl]ethanamine N-(3-furylmethyl)-2-[(2R)-2-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) 1.21 4.97 -32.25 2 3 1 30 209.313 5 ↓
Mid Mid (pH 6-8) 1.21 6.32 -112.07 3 3 2 34 210.321 5 ↓
Mid Mid (pH 6-8) 1.21 4.08 -38.73 2 3 1 33 209.313 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-furylmethyl)-2-[(2S)-2-methylpyrrolidin-1-yl]ethanamine N-(3-furylmethyl)-2-[(2S)-2-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) 1.21 4.61 -32.7 2 3 1 30 209.313 5 ↓
Mid Mid (pH 6-8) 1.21 5.96 -112.15 3 3 2 34 210.321 5 ↓
Mid Mid (pH 6-8) 1.21 3.68 -38.83 2 3 1 33 209.313 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-furylmethyl)-2-pyrrolidin-1-yl-ethanamine N-(3-furylmethyl)-2-pyrrolidin-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) 0.88 4.34 -33.58 2 3 1 30 195.286 5 ↓
Mid Mid (pH 6-8) 0.88 5.69 -112.62 3 3 2 34 196.294 5 ↓
Mid Mid (pH 6-8) 0.88 3.24 -38.58 2 3 1 33 195.286 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-furylmethyl)-2-[(3R)-3-methylpyrrolidin-1-yl]ethanamine N-(3-furylmethyl)-2-[(3R)-3-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) 1.35 4.93 -34.05 2 3 1 30 209.313 5 ↓
Mid Mid (pH 6-8) 1.35 6.29 -114.4 3 3 2 34 210.321 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-furylmethyl)-2-[(3S)-3-methylpyrrolidin-1-yl]ethanamine N-(3-furylmethyl)-2-[(3S)-3-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) 1.35 4.95 -34.16 2 3 1 30 209.313 5 ↓
Mid Mid (pH 6-8) 1.35 6.32 -114.33 3 3 2 34 210.321 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[2-(3-furylmethylamino)ethyl]-N,N-dimethyl-pyrrolidin-3-amine (3R)-1-[2-(3-furylmethylamino)et…

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) 0.62 4.33 -88.18 3 4 2 37 239.363 6 ↓
Hi High (pH 8-9.5) 0.62 0.57 -3.55 1 4 0 32 237.347 6 ↓
Hi High (pH 8-9.5) 0.62 1.92 -40.12 2 4 1 36 238.355 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[2-(3-furylmethylamino)ethyl]-N,N-dimethyl-pyrrolidin-3-amine (3S)-1-[2-(3-furylmethylamino)et…

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) 0.62 4.38 -88.54 3 4 2 37 239.363 6 ↓
Hi High (pH 8-9.5) 0.62 0.66 -3.41 1 4 0 32 237.347 6 ↓
Hi High (pH 8-9.5) 0.62 2 -40.34 2 4 1 36 238.355 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N,N-diethyl-1-[2-(3-furylmethylamino)ethyl]pyrrolidin-3-amine (3R)-N,N-diethyl-1-[2-(3-furylme…

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) 1.37 5.37 -87.41 3 4 2 37 267.417 8 ↓
Hi High (pH 8-9.5) 1.37 1.9 -2.8 1 4 0 32 265.401 8 ↓
Hi High (pH 8-9.5) 1.37 3.24 -39.81 2 4 1 36 266.409 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N,N-diethyl-1-[2-(3-furylmethylamino)ethyl]pyrrolidin-3-amine (3S)-N,N-diethyl-1-[2-(3-furylme…

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) 1.37 5.4 -88.04 3 4 2 37 267.417 8 ↓
Hi High (pH 8-9.5) 1.37 3.22 -39.41 2 4 1 36 266.409 8 ↓
Hi High (pH 8-9.5) 1.37 1.86 -2.93 1 4 0 32 265.401 8 ↓

Analogs

44686947
44686947
44686949
44686949

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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) 2.06 7.89 -110.26 3 5 2 60 296.411 8 ↓
Mid Mid (pH 6-8) 2.06 5.88 -33.87 2 5 1 59 295.403 8 ↓
Mid Mid (pH 6-8) 2.06 7.07 -33.44 2 5 1 56 295.403 8 ↓

Analogs

44686947
44686947
44686949
44686949

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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) 2.06 8.57 -102.83 3 5 2 60 296.411 8 ↓
Mid Mid (pH 6-8) 2.06 6.58 -35.24 2 5 1 59 295.403 8 ↓
Mid Mid (pH 6-8) 2.06 8.2 -29.58 2 5 1 56 295.403 8 ↓

Parameters Provided:

ring.id = 47266
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 = 47266 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=47266&filter.purchasability=annotated

Embed Link to Results