UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1R,2R,4aR,4bS,6aS,10aS,12aR)-6a-benzyloxycarbonyl-1,4a,4b,9,9-pentamethyl-1-(2-oxoethyl)-3,4,5,6 2-[(1R,2R,4aR,4bS,6aS,10aS,12aR)…

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) 8.42 18.21 -57.39 0 5 -1 84 575.81 8 ↓
Lo Low (pH 4.5-6) 8.42 17.39 -8.43 1 5 0 81 576.818 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S,4aR,4bS,6aS,9S,10aR,12aS)-2-(2-hydroxy-1,1-dimethyl-2-oxo-ethyl)-1,4a,4b,6a,9-pentamethyl-3,4 (1R,2S,4aR,4bS,6aS,9S,10aR,12aS)…

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) 5.46 14.42 -191.34 0 6 -3 120 485.641 4 ↓
Lo Low (pH 4.5-6) 5.46 12.79 -105.8 1 6 -2 118 486.649 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,4aR,6aR,7S,8S,10aR,10bS,12aS)-8-isopropenyl-7-(3-methoxy-3-oxo-propyl)-3,7,10a,10b,12a-pentameth (3S,4aR,6aR,7S,8S,10aR,10bS,12aS…

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) 7.10 15.71 -59.59 0 4 -1 66 483.713 6 ↓
Lo Low (pH 4.5-6) 7.10 13.73 -10 1 4 0 64 484.721 6 ↓

Parameters Provided:

ring.id = 285382
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 = 285382 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=285382&filter.purchasability=annotated

Embed Link to Results