UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Spiro[2H-1-benzopyran-2,4'-piperidin]-4(3H)-one, 1'-(1H-indazol-7-ylcarbonyl)-6,7-dimethyl- Spiro[2H-1-benzopyran-2,4'-piper…

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACACA-1-E Acetyl-CoA Carboxylase 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 163 0.33 Binding ≤ 10μM
ACACB-1-E Acetyl-CoA Carboxylase 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 400 0.31 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) 3.10 8.91 -16.67 1 6 0 75 389.455 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Spiro[2H-1-benzopyran-2,4'-piperidin]-4(3H)-one, 1'-(1H-indazol-7-ylcarbonyl)-6-methyl- Spiro[2H-1-benzopyran-2,4'-piper…

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACACA-1-E Acetyl-CoA Carboxylase 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 634 0.31 Binding ≤ 10μM
ACACB-1-E Acetyl-CoA Carboxylase 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 641 0.31 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) 2.72 8.36 -16.67 1 6 0 75 375.428 1 ↓

Parameters Provided:

annotation.name = ACACA_RAT
anotation.type = B10
page.format = summary
page.num = 1
filter.purchasability = purchasable

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 note AS n ON ci.sub_id_fk=n.sub_id_fk INNER JOIN annotation AS a ON n.anno_id_fk=a.anno_id  WHERE c.free = 1 AND a.short_desc LIKE 'ACACA\\_RAT' AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?annotation.name=ACACA_RAT&filter.purchasability=purchasable

Embed Link to Results