UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 3,4-Dihydroxy-5-nitrobenzaldehyde 3,4-Dihydroxy-5-nitrobenzaldehyde

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
COMT-1-E Catechol O-methyltransferase (cluster #1 Of 1), Eukaryotic Eukaryotes 24 0.82 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) 0.88 1.73 -42.96 1 6 -1 106 182.111 2 ↓

Analogs

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Popular Name: 3,4-Dihydroxy-6-nitrobenzaldehyde 3,4-Dihydroxy-6-nitrobenzaldehyde

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
COMT-1-E Catechol O-methyltransferase (cluster #1 Of 1), Eukaryotic Eukaryotes 8500 0.55 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) 0.65 0.78 -30.51 1 6 -1 106 182.111 2 ↓
Hi High (pH 8-9.5) 0.65 1.59 -111.2 0 6 -2 109 181.103 2 ↓
Lo Low (pH 4.5-6) 0.65 0.31 -14.82 2 6 0 103 183.119 2 ↓

Analogs

33877735
33877735

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Popular Name: Benzamide, 3,4,5-trihydroxy-N-propyl- (9CI) Benzamide, 3,4,5-trihydroxy-N-pr…

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Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
COMT-1-E Catechol O-methyltransferase (cluster #1 Of 1), Eukaryotic Eukaryotes 500 0.59 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) 0.75 -5.59 -13 4 5 0 89 211.217 3 ↓

Parameters Provided:

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

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

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