UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 1-(4-Hydroxybenzyl)imidazole-2-thiol 1-(4-Hydroxybenzyl)imidazole-2-t…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DOPO-1-E Dopamine Beta-hydroxylase (cluster #1 Of 2), Eukaryotic Eukaryotes 2600 0.56 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) 1.10 4.82 -19.76 2 3 0 41 206.27 2 ↓

Analogs

53159056
53159056

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Popular Name: 1-[(3-fluorophenyl)methyl]-3H-imidazole-2-thione 1-[(3-fluorophenyl)methyl]-3H-im…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DOPO-1-E Dopamine Beta-hydroxylase (cluster #1 Of 2), Eukaryotic Eukaryotes 5623 0.53 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) 1.72 7.68 -21.87 1 2 0 21 208.261 2 ↓

Analogs

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Popular Name: 4-[(3-fluorophenyl)methyl]-1,2,4-triazole-3-thiol 4-[(3-fluorophenyl)methyl]-1,2,4…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DOPO-1-E Dopamine Beta-hydroxylase (cluster #1 Of 2), Eukaryotic Eukaryotes 1900 0.57 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) 1.18 8.27 -19.62 1 3 0 34 209.249 2 ↓
Mid Mid (pH 6-8) 1.91 8.11 -46.91 0 3 -1 31 208.241 2 ↓

Analogs

3629574
3629574
3629575
3629575
3629577
3629577
3643788
3643788

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Popular Name: 5-Butylpicolinic acid 5-Butylpicolinic acid

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DOPO-1-E Dopamine Beta-hydroxylase (cluster #1 Of 2), Eukaryotic Eukaryotes 700 0.66 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) 2.21 6.26 -51.67 0 3 -1 53 178.211 4 ↓
Lo Low (pH 4.5-6) 2.21 6.68 -32.73 1 3 0 54 179.219 4 ↓

Analogs

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Popular Name: 1-[2-(2-thienyl)ethyl]-3H-imidazole-2-thione 1-[2-(2-thienyl)ethyl]-3H-imidaz…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DOPO-1-E Dopamine Beta-hydroxylase (cluster #1 Of 2), Eukaryotic Eukaryotes 114 0.75 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) 1.68 -1.26 -17.1 1 2 0 20 210.327 3 ↓

Analogs

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Popular Name: 1-(2-Thienylmethyl)-1H-imidazole-2-thiol 1-(2-Thienylmethyl)-1H-imidazole…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DOPO-1-E Dopamine Beta-hydroxylase (cluster #1 Of 2), Eukaryotic Eukaryotes 4800 0.62 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) 2.20 -0.5 -7.78 0 2 0 17 196.3 2 ↓
Ref Reference (pH 7) 1.48 6.85 -18.54 1 2 0 21 196.3 2 ↓
Mid Mid (pH 6-8) -1.54 -0.24 -30.1 1 2 1 19 197.308 2 ↓

Analogs

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Popular Name: 1-(3-fluorobenzyl)imidazolidine-2-thione 1-(3-fluorobenzyl)imidazolidine-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DOPO-1-E Dopamine Beta-hydroxylase (cluster #1 Of 2), Eukaryotic Eukaryotes 3700 0.54 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) 1.58 6.26 -18.72 1 2 0 15 210.277 2 ↓

Analogs

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Popular Name: 1-[2-(3-thienyl)ethyl]imidazole-2-thiol 1-[2-(3-thienyl)ethyl]imidazole-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DOPO-1-E Dopamine Beta-hydroxylase (cluster #1 Of 2), Eukaryotic Eukaryotes 130 0.74 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) 1.37 7.54 -19.05 1 2 0 21 210.327 3 ↓

Analogs

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Popular Name: 1-[(5-methyl-2-thienyl)methyl]imidazole-2-thiol 1-[(5-methyl-2-thienyl)methyl]im…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DOPO-1-E Dopamine Beta-hydroxylase (cluster #1 Of 2), Eukaryotic Eukaryotes 6000 0.56 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) 1.70 7.81 -20.08 1 2 0 21 210.327 2 ↓

Analogs

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Popular Name: 1-(3-thienylmethyl)imidazole-2-thiol 1-(3-thienylmethyl)imidazole-2-t…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DOPO-1-E Dopamine Beta-hydroxylase (cluster #1 Of 2), Eukaryotic Eukaryotes 5300 0.62 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) 1.16 6.63 -16.82 1 2 0 21 196.3 2 ↓
Mid Mid (pH 6-8) -1.85 0.05 -30.09 1 2 1 19 197.308 2 ↓

Analogs

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Popular Name: 1-(2-furylmethyl)-1H-imidazole-2-thiol 1-(2-furylmethyl)-1H-imidazole-2…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DOPO-1-E Dopamine Beta-hydroxylase (cluster #1 Of 2), Eukaryotic Eukaryotes 6300 0.61 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) 0.83 5.85 -20.86 1 3 0 34 180.232 2 ↓
Mid Mid (pH 6-8) -2.18 1.09 -30.75 1 3 1 32 181.24 2 ↓

Analogs

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Popular Name: 1-[(5-chloro-2-thienyl)methyl]imidazole-2-thiol 1-[(5-chloro-2-thienyl)methyl]im…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DOPO-1-E Dopamine Beta-hydroxylase (cluster #1 Of 2), Eukaryotic Eukaryotes 1000 0.65 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) 2.28 7.61 -20.15 1 2 0 21 230.745 2 ↓

Parameters Provided:

target.name = DOPO-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 'DOPO-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=DOPO-1-E&target.type=B10&filter.purchasability=purchasable

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