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Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

34539291
34539291
5857117
5857117
6523803
6523803

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q9WTR4-1-E Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic Eukaryotes 139 0.46 Binding ≤ 10μM
SC6A3-2-E Dopamine Transporter (cluster #2 Of 3), Eukaryotic Eukaryotes 92 0.47 Binding ≤ 10μM
SC6A3-2-E Dopamine Transporter (cluster #2 Of 3), Eukaryotic Eukaryotes 206 0.45 Binding ≤ 10μM
SC6A3-2-E Dopamine Transporter (cluster #2 Of 3), Eukaryotic Eukaryotes 303 0.43 Binding ≤ 10μM
SC6A4-4-E Serotonin Transporter (cluster #4 Of 4), Eukaryotic Eukaryotes 127 0.46 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A3_RAT P23977 Dopamine Transporter, Rat 270 0.44 Binding ≤ 1μM
Q9WTR4_RAT Q9WTR4 Norepinephrine Transporter, Rat 139 0.46 Binding ≤ 1μM
SC6A4_RAT P31652 Serotonin Transporter, Rat 127 0.46 Binding ≤ 1μM
SC6A3_RAT P23977 Dopamine Transporter, Rat 1210 0.39 Binding ≤ 10μM
Q9WTR4_RAT Q9WTR4 Norepinephrine Transporter, Rat 139 0.46 Binding ≤ 10μM
SC6A4_RAT P31652 Serotonin Transporter, Rat 127 0.46 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) 2.62 8.11 -36.94 2 5 1 69 290.339 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1R,5S)-8-isopropyl-8-azabicyclo[3.2.1]octan-3-yl] [(1R,5S)-8-isopropyl-8-azabicycl…

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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) 3.22 9.6 -37.87 1 5 1 49 334.436 6 ↓

Analogs

13740289
13740289

Draw Identity 99% 90% 80% 70%

Popular Name: [(1R,2S,3S,5S)-8-methyl-2-(methylcarbamoyl)-8-azabicyclo[3.2.1]octan-3-yl] [(1R,2S,3S,5S)-8-methyl-2-(methy…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SC6A3-2-E Dopamine Transporter (cluster #2 Of 3), Eukaryotic Eukaryotes 3180 0.35 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A3_RAT P23977 Dopamine Transporter, Rat 3180 0.35 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) 2.11 7.39 -41.73 2 5 1 60 303.382 4 ↓
Hi High (pH 8-9.5) 2.11 5 -9.24 1 5 0 59 302.374 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1R,2R,3S,5S)-2-(acetoxymethyl)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] [(1R,2R,3S,5S)-2-(acetoxymethyl)…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SC6A3-2-E Dopamine Transporter (cluster #2 Of 3), Eukaryotic Eukaryotes 272 0.40 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A3_RAT P23977 Dopamine Transporter, Rat 272 0.40 Binding ≤ 1μM
SC6A3_RAT P23977 Dopamine Transporter, Rat 272 0.40 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) 3.08 10.84 -43.34 1 5 1 57 318.393 6 ↓
Hi High (pH 8-9.5) 3.08 8.47 -10.13 0 5 0 56 317.385 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: isopropyl isopropyl

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SC6A3-2-E Dopamine Transporter (cluster #2 Of 3), Eukaryotic Eukaryotes 211 0.39 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A3_RAT P23977 Dopamine Transporter, Rat 211 0.39 Binding ≤ 1μM
SC6A3_RAT P23977 Dopamine Transporter, Rat 211 0.39 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) 3.61 11.45 -40.98 1 5 1 57 332.42 6 ↓
Mid Mid (pH 6-8) 3.61 9.06 -7.81 0 5 0 56 331.412 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50597-1-O Rattus Norvegicus (cluster #1 Of 5), Other Other 936 0.35 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50597 Z50597 Rattus Norvegicus 501 0.37 Binding ≤ 1μM
Z50597 Z50597 Rattus Norvegicus 4200 0.31 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) 2.57 6.58 -7.99 0 6 0 65 333.384 6 ↓
Lo Low (pH 4.5-6) 2.57 8.91 -40.61 1 6 1 66 334.392 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50597-1-O Rattus Norvegicus (cluster #1 Of 5), Other Other 1022 0.35 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50597 Z50597 Rattus Norvegicus 1022 0.35 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) 2.57 6.97 -9.18 0 6 0 65 333.384 6 ↓
Lo Low (pH 4.5-6) 2.57 9.3 -44.4 1 6 1 66 334.392 6 ↓

Analogs

13740288
13740288

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S,3R,4R,5R)-4-carbamoyl-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] [(1S,3R,4R,5R)-4-carbamoyl-8-met…

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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) 1.74 5.83 -43.71 3 5 1 74 289.355 4 ↓
Hi High (pH 8-9.5) 1.74 4.53 -9.21 2 5 0 73 288.347 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1R,3S,5S,6R)-6-acetoxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] [(1R,3S,5S,6R)-6-acetoxy-8-methy…

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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) 2.75 9.32 -44.38 1 6 1 66 334.392 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1R,3S,5S,6S)-6-acetoxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] [(1R,3S,5S,6S)-6-acetoxy-8-methy…

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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) 2.75 9.38 -42.78 1 6 1 66 334.392 6 ↓

Analogs

13731123
13731123

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S,3R,4S,5R)-4-[(E)-2-chlorovinyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] [(1S,3R,4S,5R)-4-[(E)-2-chlorovi…

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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) 3.79 10.88 -41.05 1 3 1 31 306.813 4 ↓
Hi High (pH 8-9.5) 3.79 8.54 -5.27 0 3 0 30 305.805 4 ↓

Analogs

38462772
38462772
36177514
36177514

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SC6A3-1-E Dopamine Transporter (cluster #1 Of 3), Eukaryotic Eukaryotes 93 0.39 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A3_RAT P23977 Dopamine Transporter, Rat 178 0.38 Binding ≤ 1μM
SC6A3_RAT P23977 Dopamine Transporter, Rat 178 0.38 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) 3.92 7.6 -40.8 1 8 1 107 345.379 6 ↓
Mid Mid (pH 6-8) 3.92 6.26 -7.94 0 8 0 106 344.371 6 ↓

Analogs

36177053
36177053

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S,2R,3R,5R)-2-(acetoxymethyl)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] [(1S,2R,3R,5R)-2-(acetoxymethyl)…

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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) 3.08 10.85 -38.98 1 5 1 57 318.393 6 ↓
Hi High (pH 8-9.5) 3.08 8.97 -10.49 0 5 0 56 317.385 6 ↓

Analogs

36177053
36177053

Draw Identity 99% 90% 80% 70%

Popular Name: [(1R,2R,3R,5S)-2-(acetoxymethyl)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] [(1R,2R,3R,5S)-2-(acetoxymethyl)…

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ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A3_RAT P23977 Dopamine Transporter, Rat 272 0.40 Binding ≤ 1μM
SC6A3_RAT P23977 Dopamine Transporter, Rat 272 0.40 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) 3.08 10.71 -42.94 1 5 1 57 318.393 6 ↓
Hi High (pH 8-9.5) 3.08 8.35 -8.72 0 5 0 56 317.385 6 ↓

Analogs

36177501
36177501
36177521
36177521

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3R,4R,5R)-3-(4-aminobenzoyl)oxy-8-methyl-8-azabicyclo[3.2.1]octane-4-carboxylic (1S,3R,4R,5R)-3-(4-aminobenzoyl)…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SC6A3-1-E Dopamine Transporter (cluster #1 Of 3), Eukaryotic Eukaryotes 9 0.51 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A3_RAT P23977 Dopamine Transporter, Rat 35 0.47 Binding ≤ 1μM
SC6A3_RAT P23977 Dopamine Transporter, Rat 35 0.47 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) 1.33 7.65 -41.18 3 6 0 97 304.346 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SC6A3-2-E Dopamine Transporter (cluster #2 Of 3), Eukaryotic Eukaryotes 3370 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A3_RAT P23977 Dopamine Transporter, Rat 3370 0.32 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) 2.23 9.22 -13.51 0 6 0 73 331.368 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: propyl propyl

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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) 3.75 11.64 -34.94 1 5 1 57 332.42 7 ↓
Hi High (pH 8-9.5) 3.75 10.29 -8.01 0 5 0 56 331.412 7 ↓

Analogs

34227804
34227804
36177539
36177539

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SC6A3-1-E Dopamine Transporter (cluster #1 Of 3), Eukaryotic Eukaryotes 72 0.40 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A3_RAT P23977 Dopamine Transporter, Rat 72 0.40 Binding ≤ 1μM
SC6A3_RAT P23977 Dopamine Transporter, Rat 1460 0.33 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) 4.21 10.45 -43.6 1 6 1 69 361.443 6 ↓
Mid Mid (pH 6-8) 4.21 9.11 -10.41 0 6 0 68 360.435 6 ↓

Analogs

13740289
13740289

Draw Identity 99% 90% 80% 70%

Popular Name: [(1R,2R,3R,5S)-8-methyl-2-(methylcarbamoyl)-8-azabicyclo[3.2.1]octan-3-yl] [(1R,2R,3R,5S)-8-methyl-2-(methy…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SC6A3-2-E Dopamine Transporter (cluster #2 Of 3), Eukaryotic Eukaryotes 3180 0.35 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A3_RAT P23977 Dopamine Transporter, Rat 2000 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) 2.11 7.33 -42.76 2 5 1 60 303.382 4 ↓
Hi High (pH 8-9.5) 2.11 5.99 -9.27 1 5 0 59 302.374 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SC6A3-2-E Dopamine Transporter (cluster #2 Of 3), Eukaryotic Eukaryotes 3370 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A3_RAT P23977 Dopamine Transporter, Rat 220 0.39 Binding ≤ 1μM
SC6A3_RAT P23977 Dopamine Transporter, Rat 220 0.39 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) 2.23 9.28 -13.96 0 6 0 73 331.368 5 ↓

Parameters Provided:

ring.id = 134141
filter.purchasability = annotated
page.format = targets
page.num = 1

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 hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 134141 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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