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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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 ↓

Analogs

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Popular Name: tolcapone tolcapone

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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 930 0.42 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) 2.99 4.88 -9.69 2 6 0 103 273.244 3 ↓

Analogs

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Popular Name: Nebicapone Nebicapone

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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 690 0.43 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) 2.41 -0.26 -45.3 1 6 -1 106 272.236 4 ↓

Analogs

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Popular Name: AG-1288 AG-1288

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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 20 0.63 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) 1.32 3.81 -46.56 1 7 -1 137 230.159 2 ↓
Mid Mid (pH 6-8) 1.32 2.74 -17.07 2 7 0 134 231.167 2 ↓

Analogs

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Popular Name: Benzaldehyde, 3,4-dihydroxy-5-(trifluoromethyl)- (9CI) Benzaldehyde, 3,4-dihydroxy-5-(t…

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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 2300 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) 1.81 1.43 -36.92 1 3 -1 60 205.111 2 ↓
Lo Low (pH 4.5-6) 1.81 0.77 -9.48 2 3 0 58 206.119 2 ↓

Analogs

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Popular Name: 3-(3,4-Dihydroxy-5-nitrobenzylidene)pentane-2,4-dione 3-(3,4-Dihydroxy-5-nitrobenzylid…

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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 18 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) 0.84 2.86 -15.04 2 7 0 120 265.221 4 ↓

Analogs

2170217
2170217

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Popular Name: 3,5-Dinitrocatechol 3,5-Dinitrocatechol

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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 12 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) 1.04 2.72 -32.62 1 8 -1 135 199.098 2 ↓
Lo Low (pH 4.5-6) 1.04 1.65 -9.97 2 8 0 132 200.106 2 ↓

Analogs

5121
5121

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Popular Name: (E)-2-cyano-3-(3,4-dihydroxy-5-nitro-phenyl)-N,N-dimethyl-prop-2-enamide (E)-2-cyano-3-(3,4-dihydroxy-5-n…

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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 18 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) 0.44 2.09 -11.86 2 8 0 130 277.236 3 ↓
Mid Mid (pH 6-8) 0.44 3.14 -43.67 1 8 -1 133 276.228 3 ↓

Analogs

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Popular Name: 5-formyl-2,3-dihydroxy-benzonitrile 5-formyl-2,3-dihydroxy-benzonitrile

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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 160 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) 0.67 0.79 -37.97 1 4 -1 84 162.124 1 ↓

Analogs

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Popular Name: 3,4-dihydroxy-5-nitrobenzonitrile 3,4-dihydroxy-5-nitrobenzonitrile

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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 30 0.81 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) 0.84 2.48 -32.36 1 6 -1 113 179.111 1 ↓

Analogs

37011453
37011453

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Popular Name: Benzoic acid, 3,4-dihydroxy-5-nitro- Benzoic acid, 3,4-dihydroxy-5-ni…

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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 620 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) 1.00 1.71 -93.99 1 7 -2 129 197.102 2 ↓
Mid Mid (pH 6-8) 1.00 0.71 -45.88 2 7 -1 126 198.11 2 ↓

Analogs

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Popular Name: U-0521 U-0521

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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 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) 1.61 1.43 -10.5 2 3 0 58 180.203 2 ↓
Hi High (pH 8-9.5) 1.61 2.35 -43.67 1 3 -1 60 179.195 2 ↓

Analogs

5121
5121

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Popular Name: Entacapone Entacapone

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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 2320 0.36 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) 1.64 3.92 -11.23 2 8 0 130 305.29 5 ↓

Parameters Provided:

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

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