UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2-amino-1-cyclooctyl-ethanol 2-amino-1-cyclooctyl-ethanol

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PNMT-2-E Phenylethanolamine N-methyltransferase (cluster #2 Of 3), Eukaryotic Eukaryotes 7000 0.60 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) 1.77 1.04 -43.1 4 2 1 48 172.292 2 ↓
Hi High (pH 8-9.5) 1.77 0.59 -2.34 3 2 0 46 171.284 2 ↓

Analogs

43502185
43502185

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Popular Name: cycloheptanecarbaldehyde cycloheptanecarbaldehyde

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And 11 More

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PNMT-2-E Phenylethanolamine N-methyltransferase (cluster #2 Of 3), Eukaryotic Eukaryotes 8000 0.79 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) 2.93 1.33 -4.59 0 1 0 17 126.199 1 ↓

Analogs

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Popular Name: (1S)-2-amino-1-cycloheptyl-ethanol (1S)-2-amino-1-cycloheptyl-ethanol

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PNMT-2-E Phenylethanolamine N-methyltransferase (cluster #2 Of 3), Eukaryotic Eukaryotes 8000 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) 1.27 0.92 -48.16 4 2 1 48 158.265 2 ↓
Hi High (pH 8-9.5) 1.27 0.55 -3.47 3 2 0 46 157.257 2 ↓

Analogs

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Popular Name: (1R)-2-amino-1-cycloheptyl-ethanol (1R)-2-amino-1-cycloheptyl-ethanol

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PNMT-2-E Phenylethanolamine N-methyltransferase (cluster #2 Of 3), Eukaryotic Eukaryotes 8000 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) 1.27 0.92 -48.33 4 2 1 48 158.265 2 ↓
Hi High (pH 8-9.5) 1.27 0.33 -2.83 3 2 0 46 157.257 2 ↓

Parameters Provided:

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

Permalink

//zinc12.docking.org/results/combination?target.name=PNMT-2-E&target.type=B10&filter.purchasability=purchasable

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