UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

44364604
44364604
44364609
44364609
44364613
44364613
44364618
44364618
33028521
33028521

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[(2S)-2-(2-thienyl)pyrrolidine-1-carbonyl]cyclopropanecarboxylic (1S,2R)-2-[(2S)-2-(2-thienyl)pyr…

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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) 1.90 7.83 -55.72 0 4 -1 60 264.326 3 ↓
Lo Low (pH 4.5-6) 1.90 5.89 -15.34 1 4 0 58 265.334 3 ↓

Analogs

44364604
44364604
44364609
44364609
44364613
44364613
44364618
44364618
33028521
33028521

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[(2R)-2-(2-thienyl)pyrrolidine-1-carbonyl]cyclopropanecarboxylic (1S,2R)-2-[(2R)-2-(2-thienyl)pyr…

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) 1.90 8 -62.09 0 4 -1 60 264.326 3 ↓
Lo Low (pH 4.5-6) 1.90 5.94 -15.06 1 4 0 58 265.334 3 ↓

Analogs

44364604
44364604
44364609
44364609
44364613
44364613
44364618
44364618
33028521
33028521

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[(2S)-2-(2-thienyl)pyrrolidine-1-carbonyl]cyclopropanecarboxylic (1S,2S)-2-[(2S)-2-(2-thienyl)pyr…

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) 1.90 7.89 -51.97 0 4 -1 60 264.326 3 ↓
Lo Low (pH 4.5-6) 1.90 5.89 -11.26 1 4 0 58 265.334 3 ↓

Analogs

44364604
44364604
44364609
44364609
44364613
44364613
44364618
44364618
33028521
33028521

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[(2R)-2-(2-thienyl)pyrrolidine-1-carbonyl]cyclopropanecarboxylic (1S,2S)-2-[(2R)-2-(2-thienyl)pyr…

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) 1.90 7.88 -50.45 0 4 -1 60 264.326 3 ↓
Lo Low (pH 4.5-6) 1.90 5.88 -10.65 1 4 0 58 265.334 3 ↓

Parameters Provided:

ring.id = 580415
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 = 580415 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=580415&filter.purchasability=annotated

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