UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

32101
32101

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,4R,5S,6R)-6-(4-prop-2-ynylpiperazine-1-carbonyl)bicyclo[2.2.1]hept-2-ene-5-carboxylic (1S,4R,5S,6R)-6-(4-prop-2-ynylpi…

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) 0.95 6.48 -56.05 0 5 -1 64 287.339 3 ↓
Lo Low (pH 4.5-6) 0.95 4.83 -15.76 1 5 0 61 288.347 3 ↓
Lo Low (pH 4.5-6) 0.95 6.81 -52.79 2 5 1 62 289.355 3 ↓

Analogs

32101
32101

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,4R,5S,6S)-6-(4-prop-2-ynylpiperazine-1-carbonyl)bicyclo[2.2.1]hept-2-ene-5-carboxylic (1S,4R,5S,6S)-6-(4-prop-2-ynylpi…

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) 0.95 6.39 -49.33 0 5 -1 64 287.339 3 ↓
Lo Low (pH 4.5-6) 0.95 4.18 -8.55 1 5 0 61 288.347 3 ↓
Lo Low (pH 4.5-6) 0.95 6.43 -44.52 2 5 1 62 289.355 3 ↓

Parameters Provided:

ring.id = 454008
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 = 454008 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=454008&filter.purchasability=annotated

Embed Link to Results