UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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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…

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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 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

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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…

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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 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 ↓

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

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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:

target.name = ACACA-1-E
target.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 activity AS ac ON ci.sub_id_fk=ac.sub_id_fk INNER JOIN target AS t ON ac.target_fk=t.target_id  WHERE c.free = 1 AND t.code LIKE 'ACACA-1-E' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

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//zinc12.docking.org/results/combination?target.name=ACACA-1-E&target.type=B10&filter.purchasability=purchasable

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