UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (3S)-1-[(3-chlorobenzothiophen-2-yl)methyl]-3-methyl-pyrrolidine-3-carboxylic (3S)-1-[(3-chlorobenzothiophen-2…

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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) 3.55 10.43 -45.07 1 3 0 45 309.818 3 ↓
Hi High (pH 8-9.5) 3.55 7.87 -46.51 0 3 -1 43 308.81 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[(3-chlorobenzothiophen-2-yl)methyl]-3-methyl-pyrrolidine-3-carboxylic (3R)-1-[(3-chlorobenzothiophen-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) 3.55 10.63 -42.97 1 3 0 45 309.818 3 ↓
Hi High (pH 8-9.5) 3.55 8.09 -45.85 0 3 -1 43 308.81 3 ↓

Analogs

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Popular Name: (3S)-1-[(3-chlorobenzothiophen-2-yl)methyl]-3-ethyl-pyrrolidine-3-carboxylic (3S)-1-[(3-chlorobenzothiophen-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) 3.88 10.98 -43.27 1 3 0 45 323.845 4 ↓
Hi High (pH 8-9.5) 3.88 8.5 -46.37 0 3 -1 43 322.837 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[(3-chlorobenzothiophen-2-yl)methyl]-3-ethyl-pyrrolidine-3-carboxylic (3R)-1-[(3-chlorobenzothiophen-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) 3.88 11.11 -41.73 1 3 0 45 323.845 4 ↓
Hi High (pH 8-9.5) 3.88 8.56 -44.97 0 3 -1 43 322.837 4 ↓

Parameters Provided:

ring.id = 9475
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 = 9475 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=9475&filter.purchasability=annotated

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