UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: AMINOHYDROXYBUTYRIC ACID AMINOHYDROXYBUTYRIC ACID

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z104301-5-O GABA-A Receptor; Anion Channel (cluster #5 Of 8), Other Other 300 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) -2.01 -1.64 -65.42 4 4 0 88 119.12 3 ↓
Hi High (pH 8-9.5) -2.01 -2.01 -46.57 3 4 -1 86 118.112 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: AMINOHYDROXYBUTYRIC ACID AMINOHYDROXYBUTYRIC ACID

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GBRG1-6-E GABA Receptor Gamma-1 Subunit (cluster #6 Of 7), Eukaryotic Eukaryotes 400 1.12 Binding ≤ 10μM
Z104301-5-O GABA-A Receptor; Anion Channel (cluster #5 Of 8), Other Other 900 1.06 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) -2.01 -1.68 -65.44 4 4 0 88 119.12 3 ↓
Hi High (pH 8-9.5) -2.01 -2.13 -46.47 3 4 -1 86 118.112 3 ↓

Analogs

388118
388118

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Popular Name: alpha,alpha-Dimethyl-gamma-butyrolactone alpha,alpha-Dimethyl-gamma-butyr…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z104301-5-O GABA-A Receptor; Anion Channel (cluster #5 Of 8), Other Other 9200 0.88 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) 0.32 3.93 -7.93 0 2 0 26 114.144 0 ↓

Analogs

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Popular Name: 1,2,3,6-Tetrahydro-pyridine-4-carboxylic acid hydrochloride 1,2,3,6-Tetrahydro-pyridine-4-ca…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z104301-5-O GABA-A Receptor; Anion Channel (cluster #5 Of 8), Other Other 490 0.98 Binding ≤ 10μM
Z104301-2-O GABA-A Receptor; Anion Channel (cluster #2 Of 2), Other Other 3100 0.86 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) -0.42 2.86 -67.39 2 3 0 57 127.143 1 ↓

Analogs

85733
85733

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Popular Name: Baclofen Baclofen

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AA3R-3-E Adenosine Receptor A3 (cluster #3 Of 6), Eukaryotic Eukaryotes 50 0.73 Binding ≤ 10μM
GABR1-1-E GABA-B Receptor 1 (cluster #1 Of 3), Eukaryotic Eukaryotes 32 0.75 Binding ≤ 10μM
GABR1-1-E GABA-B Receptor 1 (cluster #1 Of 3), Eukaryotic Eukaryotes 60 0.72 Binding ≤ 10μM
GABR2-1-E GABA-B Receptor 2 (cluster #1 Of 3), Eukaryotic Eukaryotes 32 0.75 Binding ≤ 10μM
GABR2-1-E GABA-B Receptor 2 (cluster #1 Of 3), Eukaryotic Eukaryotes 60 0.72 Binding ≤ 10μM
GBRB1-3-E GABA Receptor Beta-1 Subunit (cluster #3 Of 6), Eukaryotic Eukaryotes 330 0.65 Binding ≤ 10μM
GBRB2-4-E GABA Receptor Beta-2 Subunit (cluster #4 Of 7), Eukaryotic Eukaryotes 330 0.65 Binding ≤ 10μM
GBRB3-4-E GABA Receptor Beta-3 Subunit (cluster #4 Of 6), Eukaryotic Eukaryotes 330 0.65 Binding ≤ 10μM
Z104301-5-O GABA-A Receptor; Anion Channel (cluster #5 Of 8), Other Other 30 0.75 Binding ≤ 10μM
Z50512-6-O Cavia Porcellus (cluster #6 Of 7), Other Other 6400 0.52 Functional ≤ 10μM
Z50597-12-O Rattus Norvegicus (cluster #12 Of 12), Other Other 330 0.65 Functional ≤ 10μM
Z50597-12-O Rattus Norvegicus (cluster #12 Of 12), Other Other 1800 0.57 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) -0.42 4.81 -48.33 3 3 0 68 213.664 4 ↓

Analogs

61
61

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Popular Name: Baclofen Baclofen

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AA3R-3-E Adenosine Receptor A3 (cluster #3 Of 6), Eukaryotic Eukaryotes 50 0.73 Binding ≤ 10μM
GABR1-1-E GABA-B Receptor 1 (cluster #1 Of 3), Eukaryotic Eukaryotes 60 0.72 Binding ≤ 10μM
GABR1-1-E GABA-B Receptor 1 (cluster #1 Of 3), Eukaryotic Eukaryotes 1770 0.58 Binding ≤ 10μM
GABR2-1-E GABA-B Receptor 2 (cluster #1 Of 3), Eukaryotic Eukaryotes 60 0.72 Binding ≤ 10μM
GABR2-1-E GABA-B Receptor 2 (cluster #1 Of 3), Eukaryotic Eukaryotes 1770 0.58 Binding ≤ 10μM
Z104301-5-O GABA-A Receptor; Anion Channel (cluster #5 Of 8), Other Other 30 0.75 Binding ≤ 10μM
Z50512-6-O Cavia Porcellus (cluster #6 Of 7), Other Other 6400 0.52 Functional ≤ 10μM
Z50597-12-O Rattus Norvegicus (cluster #12 Of 12), Other Other 1800 0.57 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) -0.42 4.85 -63 3 3 0 68 213.664 4 ↓

Analogs

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Popular Name: DNC012508 DNC012508

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z104301-5-O GABA-A Receptor; Anion Channel (cluster #5 Of 8), Other Other 500 0.88 Binding ≤ 10μM
Z104301-2-O GABA-A Receptor; Anion Channel (cluster #2 Of 2), Other Other 3400 0.77 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) -0.48 2.17 -35.89 3 4 0 80 160.198 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DNC012508 DNC012508

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z104301-5-O GABA-A Receptor; Anion Channel (cluster #5 Of 8), Other Other 500 0.88 Binding ≤ 10μM
Z104301-2-O GABA-A Receptor; Anion Channel (cluster #2 Of 2), Other Other 3400 0.77 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) -0.48 2.17 -35.89 3 4 0 80 160.198 2 ↓

Analogs

13734075
13734075

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Popular Name: DNC011548 DNC011548

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z104301-5-O GABA-A Receptor; Anion Channel (cluster #5 Of 8), Other Other 35 0.95 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) 1.23 5.34 -7.77 0 2 0 26 156.225 2 ↓

Analogs

13734071
13734071

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Popular Name: DNC011548 DNC011548

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z104301-5-O GABA-A Receptor; Anion Channel (cluster #5 Of 8), Other Other 35 0.95 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) 1.23 5.35 -8.33 0 2 0 26 156.225 2 ↓

Parameters Provided:

target.name = Z104301-5-O
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 'Z104301-5-O' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

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