UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: Butyric acid Butyric acid

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HDAC3-3-E Histone Deacetylase 3 (cluster #3 Of 3), Eukaryotic Eukaryotes 9000 1.18 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) 1.00 3.61 -43.26 0 2 -1 40 87.098 2 ↓

Analogs

2168378
2168378
2378750
2378750
2378751
2378751
2579890
2579890
2579891
2579891

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Popular Name: 8-Oxo-8-phenyloctanoic acid 8-Oxo-8-phenyloctanoic acid

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HDA10-1-E Histone Deacetylase 10 (cluster #1 Of 3), Eukaryotic Eukaryotes 4100 0.44 Binding ≤ 10μM
HDA11-2-E Histone Deacetylase 11 (cluster #2 Of 3), Eukaryotic Eukaryotes 4100 0.44 Binding ≤ 10μM
HDAC1-1-E Histone Deacetylase 1 (cluster #1 Of 4), Eukaryotic Eukaryotes 4100 0.44 Binding ≤ 10μM
HDAC2-3-E Histone Deacetylase 2 (cluster #3 Of 4), Eukaryotic Eukaryotes 4100 0.44 Binding ≤ 10μM
HDAC3-3-E Histone Deacetylase 3 (cluster #3 Of 3), Eukaryotic Eukaryotes 4100 0.44 Binding ≤ 10μM
HDAC4-1-E Histone Deacetylase 4 (cluster #1 Of 3), Eukaryotic Eukaryotes 4100 0.44 Binding ≤ 10μM
HDAC5-1-E Histone Deacetylase 5 (cluster #1 Of 3), Eukaryotic Eukaryotes 4100 0.44 Binding ≤ 10μM
HDAC6-1-E Histone Deacetylase 6 (cluster #1 Of 3), Eukaryotic Eukaryotes 4100 0.44 Binding ≤ 10μM
HDAC7-3-E Histone Deacetylase 7 (cluster #3 Of 3), Eukaryotic Eukaryotes 4100 0.44 Binding ≤ 10μM
HDAC8-1-E Histone Deacetylase 8 (cluster #1 Of 4), Eukaryotic Eukaryotes 4100 0.44 Binding ≤ 10μM
HDAC9-3-E Histone Deacetylase 9 (cluster #3 Of 3), Eukaryotic Eukaryotes 4100 0.44 Binding ≤ 10μM
Z80928-4-O HCT-116 (Colon Carcinoma Cells) (cluster #4 Of 9), Other Other 1720 0.47 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) 3.27 1.66 -50.41 0 3 -1 57 233.287 8 ↓

Analogs

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Popular Name: N-hydroxybutanamide N-hydroxybutanamide

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HDAC1-3-E Histone Deacetylase 1 (cluster #3 Of 4), Eukaryotic Eukaryotes 7000 1.03 Binding ≤ 10μM
HDAC2-4-E Histone Deacetylase 2 (cluster #4 Of 4), Eukaryotic Eukaryotes 9000 1.01 Binding ≤ 10μM
HDAC3-3-E Histone Deacetylase 3 (cluster #3 Of 3), Eukaryotic Eukaryotes 10000 1.00 Binding ≤ 10μM
HDAC6-2-E Histone Deacetylase 6 (cluster #2 Of 3), Eukaryotic Eukaryotes 2000 1.14 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) 0.54 0.01 -12.32 2 3 0 49 103.121 2 ↓
Hi High (pH 8-9.5) 0.54 1.22 -52.98 1 3 -1 52 102.113 2 ↓

Parameters Provided:

target.name = HDAC3-3-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 'HDAC3-3-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=HDAC3-3-E&target.type=B10&filter.purchasability=purchasable

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