UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

8582038
8582038

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Popular Name: N-[1-Methyl-3-[2-(4-phenoxyphenoxy)-1,3-thiazol-5-yl]prop-2-ynyl]acetamide N-[1-Methyl-3-[2-(4-phenoxypheno…

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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 260 0.34 Binding ≤ 10μM
ACACB-1-E Acetyl-CoA Carboxylase 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 11 0.41 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) 4.42 -0.05 -10.32 1 5 0 60 378.453 5 ↓

Analogs

8582037
8582037

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Popular Name: N-[1-Methyl-3-[2-(4-phenoxyphenoxy)-1,3-thiazol-5-yl]prop-2-ynyl]acetamide N-[1-Methyl-3-[2-(4-phenoxypheno…

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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 260 0.34 Binding ≤ 10μM
ACACB-1-E Acetyl-CoA Carboxylase 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 11 0.41 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) 4.42 -0.05 -10.09 1 5 0 60 378.453 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: BMS30314 BMS30314

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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 6000 0.27 Binding ≤ 10μM
ACLY-1-E ATP-citrate Synthase (cluster #1 Of 1), Eukaryotic Eukaryotes 130 0.36 Binding ≤ 10μM
Z81020-3-O HepG2 (Hepatoblastoma Cells) (cluster #3 Of 8), Other Other 8000 0.26 Functional ≤ 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) 5.48 6.78 -42.74 1 5 -1 78 423.297 5 ↓
Hi High (pH 8-9.5) 5.48 5.94 -50.11 1 5 -1 78 423.297 5 ↓
Mid Mid (pH 6-8) 5.48 5.14 -12.04 2 5 0 76 424.305 5 ↓

Parameters Provided:

annotation.name = ACACA_HUMAN
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\\_HUMAN' AND c.purchasable IN (1,2,4,5)    LIMIT 50

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