UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(1-adamantyl)-3,6-dihydrodioxine 4-(1-adamantyl)-3,6-dihydrodioxine

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) 3.51 6.35 -3.13 0 2 0 18 220.312 1 ↓

Analogs

42852770
42852770
43589901
43589901

Draw Identity 99% 90% 80% 70%

Popular Name: 5alpha,8alpha-epidioxy-stigmasta-6,9(11),22E-trien-3beta-ol 5alpha,8alpha-epidioxy-stigmasta…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q9N1N9-2-E Butyrylcholinesterase (cluster #2 Of 2), Eukaryotic Eukaryotes 6900 0.23 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q9N1N9_HORSE Q9N1N9 Butyrylcholinesterase, Horse 5000 0.23 Binding ≤ 10μM

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) 7.03 11.22 -5.63 1 3 0 39 440.668 5 ↓

Analogs

43322958
43322958
43322961
43322961

Draw Identity 99% 90% 80% 70%

Popular Name: (7E)-(1S,3R,6S)-6,19-epidioxy-9,10-seco-5(10),7-cholestadiene-1,3-diol (7E)-(1S,3R,6S)-6,19-epidioxy-9,…

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) 5.91 8.25 -7.32 2 4 0 59 432.645 6 ↓

Analogs

43322958
43322958
43322961
43322961

Draw Identity 99% 90% 80% 70%

Popular Name: (7E)-(1S,3R)-6,19-epidioxy-9,10-seco-5(10),7-cholestadiene-1,3,25-triol (7E)-(1S,3R)-6,19-epidioxy-9,10-…

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) 4.70 4.98 -9.41 3 5 0 79 448.644 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3R,6S)-4,6-diethyl-6-[(E,2R,4R)-4-ethyl-2-methyl-oct-5-enyl]-3H-dioxin-3-yl]acetic 2-[(3R,6S)-4,6-diethyl-6-[(E,2R,…

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) 5.34 12.99 -53.77 0 4 -1 59 351.507 11 ↓

Parameters Provided:

ring.id = 4014
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 = 4014 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=4014&filter.purchasability=annotated

Embed Link to Results