UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

48579679
48579679
48579682
48579682
48579708
48579708
48579711
48579711

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2S)-2-(3-chlorophenyl)pyrrolidin-1-yl]-2-(cyclopropylmethylamino)ethanone 1-[(2S)-2-(3-chlorophenyl)pyrrol…

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 9.33 -42.31 2 3 1 37 293.818 5 ↓
Hi High (pH 8-9.5) 2.61 7.96 -8.7 1 3 0 32 292.81 5 ↓

Analogs

48579679
48579679
48579682
48579682
48579708
48579708
48579711
48579711

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-2-(cyclopropylmethylamino)ethanone 1-[(2R)-2-(3-chlorophenyl)pyrrol…

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 9.33 -42.32 2 3 1 37 293.818 5 ↓
Hi High (pH 8-9.5) 2.61 7.96 -8.35 1 3 0 32 292.81 5 ↓

Analogs

48581346
48581346
48581349
48581349
49092530
49092530
49092533
49092533

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2S)-2-(2-chlorophenyl)pyrrolidin-1-yl]-2-(cyclopropylmethylamino)ethanone 1-[(2S)-2-(2-chlorophenyl)pyrrol…

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) 2.58 9.2 -45.66 2 3 1 37 293.818 5 ↓
Hi High (pH 8-9.5) 2.58 7.83 -8.84 1 3 0 32 292.81 5 ↓

Analogs

48581346
48581346
48581349
48581349
49092530
49092530
49092533
49092533

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2R)-2-(2-chlorophenyl)pyrrolidin-1-yl]-2-(cyclopropylmethylamino)ethanone 1-[(2R)-2-(2-chlorophenyl)pyrrol…

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) 2.58 9.27 -45.61 2 3 1 37 293.818 5 ↓
Hi High (pH 8-9.5) 2.58 7.9 -9.29 1 3 0 32 292.81 5 ↓

Analogs

48581379
48581379
48581382
48581382
49092541
49092541
49092544
49092544

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(cyclopropylmethylamino)-1-[(2S)-2-(o-tolyl)pyrrolidin-1-yl]ethanone 2-(cyclopropylmethylamino)-1-[(2…

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) 2.35 9.3 -43.68 2 3 1 37 273.4 5 ↓
Hi High (pH 8-9.5) 2.35 7.93 -9.21 1 3 0 32 272.392 5 ↓

Analogs

48581379
48581379
48581382
48581382
49092541
49092541
49092544
49092544

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(cyclopropylmethylamino)-1-[(2R)-2-(o-tolyl)pyrrolidin-1-yl]ethanone 2-(cyclopropylmethylamino)-1-[(2…

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) 2.35 9.32 -43.65 2 3 1 37 273.4 5 ↓
Hi High (pH 8-9.5) 2.35 7.96 -9.15 1 3 0 32 272.392 5 ↓

Analogs

48581419
48581419
49092554
49092554
49092557
49092557

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2S)-2-(3-bromophenyl)pyrrolidin-1-yl]-2-(cyclopropylmethylamino)ethanone 1-[(2S)-2-(3-bromophenyl)pyrroli…

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) 2.74 9.44 -42.22 2 3 1 37 338.269 5 ↓
Hi High (pH 8-9.5) 2.74 8.06 -8.56 1 3 0 32 337.261 5 ↓

Analogs

48581419
48581419
49092554
49092554
49092557
49092557

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2R)-2-(3-bromophenyl)pyrrolidin-1-yl]-2-(cyclopropylmethylamino)ethanone 1-[(2R)-2-(3-bromophenyl)pyrroli…

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) 2.74 9.44 -42.21 2 3 1 37 338.269 5 ↓
Hi High (pH 8-9.5) 2.74 8.06 -8.27 1 3 0 32 337.261 5 ↓

Analogs

57874531
57874531
57874534
57874534

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(cyclopropylmethylamino)-1-[(2S)-2-(3,4-dichlorophenyl)pyrrolidin-1-yl]ethanone 2-(cyclopropylmethylamino)-1-[(2…

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) 3.24 9.79 -44 2 3 1 37 328.263 5 ↓
Hi High (pH 8-9.5) 3.24 8.42 -8.81 1 3 0 32 327.255 5 ↓

Analogs

57874531
57874531
57874534
57874534

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(cyclopropylmethylamino)-1-[(2R)-2-(3,4-dichlorophenyl)pyrrolidin-1-yl]ethanone 2-(cyclopropylmethylamino)-1-[(2…

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) 3.24 9.79 -44.03 2 3 1 37 328.263 5 ↓
Hi High (pH 8-9.5) 3.24 8.42 -8.58 1 3 0 32 327.255 5 ↓

Parameters Provided:

ring.id = 32126
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 = 32126 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=32126&filter.purchasability=annotated

Embed Link to Results