UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: DNC008063 DNC008063

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACLY-1-E ATP-citrate Synthase (cluster #1 Of 1), Eukaryotic Eukaryotes 2000 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) 3.52 8.05 -134.91 2 6 -2 121 405.274 12 ↓

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 ↓

Analogs

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Popular Name: Potassium 1,2-dihydroxypropane-1,2,3-tricarboxylate Potassium 1,2-dihydroxypropane-1…

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And 8 More

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACLY-1-E ATP-citrate Synthase (cluster #1 Of 1), Eukaryotic Eukaryotes 150 0.68 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) -2.90 0.91 -214.76 2 8 -3 161 205.098 5 ↓
Lo Low (pH 4.5-6) -2.90 -1.06 -128.27 3 8 -2 158 206.106 5 ↓

Parameters Provided:

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

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

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