UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

34926437
34926437
34926438
34926438
34926439
34926439
34926440
34926440

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[4-(2-furylmethyl)piperazine-1-carbonyl]cyclopropanecarboxylic (1S,2R)-2-[4-(2-furylmethyl)pipe…

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) 0.56 5.2 -56.64 0 6 -1 77 277.3 4 ↓
Mid Mid (pH 6-8) 0.56 7.42 -69.99 1 6 0 78 278.308 4 ↓
Lo Low (pH 4.5-6) 0.56 5.47 -54.65 2 6 1 75 279.316 4 ↓

Analogs

34926437
34926437
34926438
34926438
34926439
34926439
34926440
34926440

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[4-(2-furylmethyl)piperazine-1-carbonyl]cyclopropanecarboxylic (1S,2S)-2-[4-(2-furylmethyl)pipe…

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) 0.56 5.18 -49.68 0 6 -1 77 277.3 4 ↓
Mid Mid (pH 6-8) 0.56 7.39 -72.9 1 6 0 78 278.308 4 ↓
Lo Low (pH 4.5-6) 0.56 5.4 -47.99 2 6 1 75 279.316 4 ↓

Analogs

34926437
34926437
34926438
34926438
34926439
34926439
34926440
34926440

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-2-[4-(2-furylmethyl)piperazine-1-carbonyl]cyclopropanecarboxylic (1R,2R)-2-[4-(2-furylmethyl)pipe…

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) 0.56 5.29 -50 0 6 -1 77 277.3 4 ↓
Mid Mid (pH 6-8) 0.56 7.51 -73.89 1 6 0 78 278.308 4 ↓
Lo Low (pH 4.5-6) 0.56 5.51 -48.44 2 6 1 75 279.316 4 ↓

Analogs

34926437
34926437
34926438
34926438
34926439
34926439
34926440
34926440

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-2-[4-(2-furylmethyl)piperazine-1-carbonyl]cyclopropanecarboxylic (1R,2S)-2-[4-(2-furylmethyl)pipe…

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) 0.56 5.2 -57.33 0 6 -1 77 277.3 4 ↓
Mid Mid (pH 6-8) 0.56 7.42 -61.19 1 6 0 78 278.308 4 ↓
Lo Low (pH 4.5-6) 0.56 5.48 -53.8 2 6 1 75 279.316 4 ↓

Parameters Provided:

ring.id = 580556
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 = 580556 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=580556&filter.purchasability=annotated

Embed Link to Results