UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (2-hydroxyphenyl)-[4-(pyrrolidin-1-ylmethyl)-1-piperidyl]methanone (2-hydroxyphenyl)-[4-(pyrrolidin…

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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) 2.60 7.02 -43.12 2 4 1 45 289.399 3 ↓
Hi High (pH 8-9.5) 2.60 7.84 -75.07 1 4 0 48 288.391 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3-hydroxyphenyl)-[4-(pyrrolidin-1-ylmethyl)-1-piperidyl]methanone (3-hydroxyphenyl)-[4-(pyrrolidin…

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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) 1.61 6.65 -46.08 2 4 1 45 289.399 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-hydroxyphenyl)-[4-(pyrrolidin-1-ylmethyl)-1-piperidyl]methanone (4-hydroxyphenyl)-[4-(pyrrolidin…

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) 1.63 6.67 -43.97 2 4 1 45 289.399 3 ↓

Analogs

45795900
45795900
45795901
45795901
20193156
20193156
19259279
19259279

Draw Identity 99% 90% 80% 70%

Popular Name: (3-aminophenyl)-[4-(pyrrolidin-1-ylmethyl)-1-piperidyl]methanone (3-aminophenyl)-[4-(pyrrolidin-1…

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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) 1.16 7.38 -43.42 3 4 1 51 288.415 3 ↓

Analogs

37826077
37826077
22211984
22211984

Draw Identity 99% 90% 80% 70%

Popular Name: (4-aminophenyl)-[4-(pyrrolidin-1-ylmethyl)-1-piperidyl]methanone (4-aminophenyl)-[4-(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) 1.19 7.37 -43.41 3 4 1 51 288.415 3 ↓

Analogs

6402677
6402677
8703304
8703304

Draw Identity 99% 90% 80% 70%

Popular Name: (2-aminophenyl)-[4-(pyrrolidin-1-ylmethyl)-1-piperidyl]methanone (2-aminophenyl)-[4-(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) 1.55 7.59 -41.39 3 4 1 51 288.415 3 ↓

Parameters Provided:

ring.id = 16434
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 = 16434 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=16434&filter.purchasability=annotated

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