UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: Phenelzine sulfate Phenelzine sulfate

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And 24 More

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AOC3-1-E Amine Oxidase, Copper Containing (cluster #1 Of 2), Eukaryotic Eukaryotes 20 1.08 Binding ≤ 10μM
AOFA-1-E Monoamine Oxidase A (cluster #1 Of 8), Eukaryotic Eukaryotes 30 1.05 Binding ≤ 10μM
AOFB-1-E Monoamine Oxidase B (cluster #1 Of 8), Eukaryotic Eukaryotes 76 1.00 Binding ≤ 10μM
CP2C8-2-E Cytochrome P450 2C8 (cluster #2 Of 2), Eukaryotic Eukaryotes 1200 0.83 ADME/T ≤ 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) 0.45 2.59 -41.74 4 2 1 40 137.206 3 ↓
Hi High (pH 8-9.5) 0.45 2.79 -3.22 3 2 0 38 136.198 3 ↓
Mid Mid (pH 6-8) 0.45 3.3 -39.84 4 2 1 43 137.206 3 ↓

Analogs

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Popular Name: 1-methyl-1-[2-(3,4,5-trimethoxyphenyl)ethyl]hydrazine 1-methyl-1-[2-(3,4,5-trimethoxyp…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AOC3-1-E Amine Oxidase, Copper Containing (cluster #1 Of 2), Eukaryotic Eukaryotes 324 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) 1.16 2.71 -8.06 2 5 0 57 240.303 6 ↓
Mid Mid (pH 6-8) 1.16 4.26 -46.75 3 5 1 58 241.311 6 ↓
Mid Mid (pH 6-8) 1.16 2.52 -51.57 3 5 1 59 241.311 6 ↓

Analogs

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Popular Name: (1R)-2-hydrazino-1-phenyl-ethanol (1R)-2-hydrazino-1-phenyl-ethanol

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AOC3-1-E Amine Oxidase, Copper Containing (cluster #1 Of 2), Eukaryotic Eukaryotes 40 0.94 Binding ≤ 10μM
AOC3-1-E Amine Oxidase, Copper Containing (cluster #1 Of 2), Eukaryotic Eukaryotes 65 0.91 Binding ≤ 10μM
AOFA-1-E Monoamine Oxidase A (cluster #1 Of 8), Eukaryotic Eukaryotes 9900 0.64 Binding ≤ 10μM
AOFB-1-E Monoamine Oxidase B (cluster #1 Of 8), Eukaryotic Eukaryotes 9900 0.64 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) -0.54 0.31 -45.3 5 3 1 63 153.205 3 ↓
Mid Mid (pH 6-8) -0.54 -0.62 -47.26 5 3 1 60 153.205 3 ↓
Mid Mid (pH 6-8) -0.54 -0.25 -6.33 4 3 0 58 152.197 3 ↓

Analogs

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Popular Name: (1S)-2-hydrazino-1-phenyl-ethanol (1S)-2-hydrazino-1-phenyl-ethanol

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AOC3-1-E Amine Oxidase, Copper Containing (cluster #1 Of 2), Eukaryotic Eukaryotes 65 0.91 Binding ≤ 10μM
AOC3-1-E Amine Oxidase, Copper Containing (cluster #1 Of 2), Eukaryotic Eukaryotes 150 0.87 Binding ≤ 10μM
AOFA-1-E Monoamine Oxidase A (cluster #1 Of 8), Eukaryotic Eukaryotes 9800 0.64 Binding ≤ 10μM
AOFB-1-E Monoamine Oxidase B (cluster #1 Of 8), Eukaryotic Eukaryotes 9800 0.64 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) -0.54 0.23 -45.42 5 3 1 63 153.205 3 ↓
Mid Mid (pH 6-8) -0.54 -0.53 -47.55 5 3 1 60 153.205 3 ↓
Mid Mid (pH 6-8) -0.54 -0.49 -6.18 4 3 0 58 152.197 3 ↓

Analogs

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Popular Name: (1R)-2-hydrazino-1-(3-methoxyphenyl)ethanol (1R)-2-hydrazino-1-(3-methoxyphe…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AOC3-1-E Amine Oxidase, Copper Containing (cluster #1 Of 2), Eukaryotic Eukaryotes 52 0.78 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) -0.50 -0.37 -46.47 5 4 1 72 183.231 4 ↓
Mid Mid (pH 6-8) -0.50 -1.3 -48.15 5 4 1 69 183.231 4 ↓
Mid Mid (pH 6-8) -0.50 -0.94 -7.81 4 4 0 68 182.223 4 ↓

Analogs

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Popular Name: (1S)-2-hydrazino-1-(3-methoxyphenyl)ethanol (1S)-2-hydrazino-1-(3-methoxyphe…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AOC3-1-E Amine Oxidase, Copper Containing (cluster #1 Of 2), Eukaryotic Eukaryotes 52 0.78 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) -0.50 -0.44 -46.72 5 4 1 72 183.231 4 ↓
Mid Mid (pH 6-8) -0.50 -1.2 -48.96 5 4 1 69 183.231 4 ↓
Mid Mid (pH 6-8) -0.50 -1.17 -7.01 4 4 0 68 182.223 4 ↓

Analogs

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Popular Name: 1-Benzyl-1-methylhydrazine 1-Benzyl-1-methylhydrazine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AOC3-1-E Amine Oxidase, Copper Containing (cluster #1 Of 2), Eukaryotic Eukaryotes 269 0.92 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) 1.13 4.39 -36.12 3 2 1 30 137.206 2 ↓
Mid Mid (pH 6-8) 1.13 2.8 -2.37 2 2 0 29 136.198 2 ↓
Mid Mid (pH 6-8) 1.13 2.6 -38.71 3 2 1 31 137.206 2 ↓

Analogs

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Popular Name: LS-194513 LS-194513

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AOC3-1-E Amine Oxidase, Copper Containing (cluster #1 Of 2), Eukaryotic Eukaryotes 59 0.92 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) 1.25 3.84 -40.7 4 2 1 43 151.233 3 ↓
Hi High (pH 8-9.5) 1.25 3.29 -3.82 3 2 0 38 150.225 3 ↓
Mid Mid (pH 6-8) 1.25 3.13 -44.02 4 2 1 40 151.233 3 ↓

Analogs

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Popular Name: LS-194513 LS-194513

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AOC3-1-E Amine Oxidase, Copper Containing (cluster #1 Of 2), Eukaryotic Eukaryotes 59 0.92 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) 1.25 3.84 -40.69 4 2 1 43 151.233 3 ↓
Hi High (pH 8-9.5) 1.25 3.34 -3.43 3 2 0 38 150.225 3 ↓
Mid Mid (pH 6-8) 1.25 3.07 -44.13 4 2 1 40 151.233 3 ↓

Analogs

44125484
44125484

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Popular Name: 1-methyl-1-[(2R)-2-phenylpropyl]hydrazine 1-methyl-1-[(2R)-2-phenylpropyl]…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AOC3-1-E Amine Oxidase, Copper Containing (cluster #1 Of 2), Eukaryotic Eukaryotes 468 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) 2.33 4.07 -40.6 3 2 1 31 165.26 3 ↓
Mid Mid (pH 6-8) 2.33 4.25 -2.32 2 2 0 29 164.252 3 ↓
Mid Mid (pH 6-8) 2.33 5.62 -35.76 3 2 1 30 165.26 3 ↓

Analogs

44125480
44125480

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Popular Name: 1-methyl-1-[(2S)-2-phenylpropyl]hydrazine 1-methyl-1-[(2S)-2-phenylpropyl]…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AOC3-1-E Amine Oxidase, Copper Containing (cluster #1 Of 2), Eukaryotic Eukaryotes 468 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) 2.33 4.07 -40.59 3 2 1 31 165.26 3 ↓
Mid Mid (pH 6-8) 2.33 4.27 -2.49 2 2 0 29 164.252 3 ↓
Mid Mid (pH 6-8) 2.33 5.64 -35.4 3 2 1 30 165.26 3 ↓

Analogs

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Popular Name: (4-Aminomethyl-pyridin-3-yl)-methyl-amine (4-Aminomethyl-pyridin-3-yl)-met…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ABP1-1-E Diamine Oxidase (cluster #1 Of 4), Eukaryotic Eukaryotes 160 0.95 Binding ≤ 10μM
AMO-1-E Amine Oxidase (cluster #1 Of 1), Eukaryotic Eukaryotes 710 0.86 Binding ≤ 10μM
AOC3-1-E Amine Oxidase, Copper Containing (cluster #1 Of 2), Eukaryotic Eukaryotes 8000 0.71 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) -0.16 -0.24 -48.33 4 3 1 53 138.194 2 ↓
Lo Low (pH 4.5-6) -0.16 0.05 -97.36 5 3 2 54 139.202 2 ↓

Analogs

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Popular Name: 4-(aminomethyl)-N-ethyl-pyridin-3-amine 4-(aminomethyl)-N-ethyl-pyridin-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ABP1-1-E Diamine Oxidase (cluster #1 Of 4), Eukaryotic Eukaryotes 500 0.80 Binding ≤ 10μM
AMO-1-E Amine Oxidase (cluster #1 Of 1), Eukaryotic Eukaryotes 9300 0.64 Binding ≤ 10μM
AOC3-1-E Amine Oxidase, Copper Containing (cluster #1 Of 2), Eukaryotic Eukaryotes 2000 0.73 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) 0.21 0.57 -47.9 4 3 1 53 152.221 3 ↓
Lo Low (pH 4.5-6) 0.21 0.85 -97.77 5 3 2 54 153.229 3 ↓

Parameters Provided:

target.name = AOC3-1-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 'AOC3-1-E' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

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