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

Analogs

53151191
53151191

Draw Identity 99% 90% 80% 70%

Popular Name: DNC006356 DNC006356

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACES-1-E Acetylcholinesterase (cluster #1 Of 12), Eukaryotic Eukaryotes 4 0.47 Binding ≤ 10μM
CHLE-1-E Butyrylcholinesterase (cluster #1 Of 7), Eukaryotic Eukaryotes 1560 0.33 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACES_HUMAN P22303 Acetylcholinesterase, Human 22 0.43 Binding ≤ 1μM
ACES_HUMAN P22303 Acetylcholinesterase, Human 22 0.43 Binding ≤ 10μM
CHLE_HUMAN P06276 Butyrylcholinesterase, Human 1300 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) 3.64 8.21 -8.28 1 5 0 45 337.423 3 ↓

Analogs

53113314
53113314

Draw Identity 99% 90% 80% 70%

Popular Name: [(3aS,8bR)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] [(3aS,8bR)-3,4,8b-trimethyl-2,3a…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACES-1-E Acetylcholinesterase (cluster #1 Of 12), Eukaryotic Eukaryotes 5510 0.28 Binding ≤ 10μM
CHLE-1-E Butyrylcholinesterase (cluster #1 Of 7), Eukaryotic Eukaryotes 1180 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACES_HUMAN P22303 Acetylcholinesterase, Human 5510 0.28 Binding ≤ 10μM
CHLE_HUMAN P06276 Butyrylcholinesterase, Human 1180 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) 4.04 8.71 -8.63 1 5 0 45 351.45 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3aS,8bR)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] [(3aS,8bR)-3,4,8b-trimethyl-2,3a…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CHLE-1-E Butyrylcholinesterase (cluster #1 Of 7), Eukaryotic Eukaryotes 5100 0.26 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CHLE_HUMAN P06276 Butyrylcholinesterase, Human 5100 0.26 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) 5.15 9.65 -8.3 1 5 0 45 379.504 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3aR,8bS)-4,8b-dimethyl-1,2,3,3a-tetrahydropyrrolo[2,3-b]indol-7-yl] [(3aR,8bS)-4,8b-dimethyl-1,2,3,3…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACES-1-E Acetylcholinesterase (cluster #1 Of 12), Eukaryotic Eukaryotes 324 0.34 Binding ≤ 10μM
CHLE-1-E Butyrylcholinesterase (cluster #1 Of 7), Eukaryotic Eukaryotes 8 0.42 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACES_HUMAN P22303 Acetylcholinesterase, Human 324 0.34 Binding ≤ 1μM
CHLE_HUMAN P06276 Butyrylcholinesterase, Human 8.3 0.42 Binding ≤ 1μM
ACES_HUMAN P22303 Acetylcholinesterase, Human 324 0.34 Binding ≤ 10μM
CHLE_HUMAN P06276 Butyrylcholinesterase, Human 8.3 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) 4.91 8.59 -35.12 3 5 1 55 366.485 4 ↓
Hi High (pH 8-9.5) 4.91 8.18 -8.07 2 5 0 54 365.477 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3aS,8bS)-3,8b-dimethyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-7-yl] [(3aS,8bS)-3,8b-dimethyl-1,2,3a,…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACES-1-E Acetylcholinesterase (cluster #1 Of 12), Eukaryotic Eukaryotes 2020 0.30 Binding ≤ 10μM
CHLE-1-E Butyrylcholinesterase (cluster #1 Of 7), Eukaryotic Eukaryotes 78 0.37 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CHLE_HUMAN P06276 Butyrylcholinesterase, Human 78 0.37 Binding ≤ 1μM
ACES_HUMAN P22303 Acetylcholinesterase, Human 2020 0.30 Binding ≤ 10μM
CHLE_HUMAN P06276 Butyrylcholinesterase, Human 78 0.37 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) 4.91 9.81 -39.84 3 5 1 55 366.485 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3aR,8bS)-4,8b-dimethyl-1,2,3,3a-tetrahydropyrrolo[2,3-b]indol-7-yl] [(3aR,8bS)-4,8b-dimethyl-1,2,3,3…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACES-1-E Acetylcholinesterase (cluster #1 Of 12), Eukaryotic Eukaryotes 17 0.44 Binding ≤ 10μM
CHLE-1-E Butyrylcholinesterase (cluster #1 Of 7), Eukaryotic Eukaryotes 2165 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACES_HUMAN P22303 Acetylcholinesterase, Human 17 0.44 Binding ≤ 1μM
ACES_HUMAN P22303 Acetylcholinesterase, Human 17 0.44 Binding ≤ 10μM
CHLE_HUMAN P06276 Butyrylcholinesterase, Human 2165 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) 3.79 7.45 -34.46 3 5 1 55 338.431 3 ↓
Hi High (pH 8-9.5) 3.79 7.25 -8.13 2 5 0 54 337.423 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3aS,8bS)-3,8b-dimethyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-7-yl] [(3aS,8bS)-3,8b-dimethyl-1,2,3a,…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACES-1-E Acetylcholinesterase (cluster #1 Of 12), Eukaryotic Eukaryotes 40 0.41 Binding ≤ 10μM
ACES-1-E Acetylcholinesterase (cluster #1 Of 12), Eukaryotic Eukaryotes 40 0.41 Binding ≤ 10μM
CHLE-1-E Butyrylcholinesterase (cluster #1 Of 7), Eukaryotic Eukaryotes 1430 0.33 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACES_HUMAN P22303 Acetylcholinesterase, Human 40 0.41 Binding ≤ 1μM
ACES_HUMAN P22303 Acetylcholinesterase, Human 40 0.41 Binding ≤ 10μM
CHLE_HUMAN P06276 Butyrylcholinesterase, Human 1430 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) 3.79 8.84 -40.14 3 5 1 55 338.431 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3aR,8bS)-8b-methyl-2,3,3a,4-tetrahydro-1H-pyrrolo[2,3-b]indol-7-yl] [(3aR,8bS)-8b-methyl-2,3,3a,4-te…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACES-1-E Acetylcholinesterase (cluster #1 Of 12), Eukaryotic Eukaryotes 285 0.38 Binding ≤ 10μM
ACES-1-E Acetylcholinesterase (cluster #1 Of 12), Eukaryotic Eukaryotes 830 0.35 Binding ≤ 10μM
CHLE-1-E Butyrylcholinesterase (cluster #1 Of 7), Eukaryotic Eukaryotes 396 0.37 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACES_HUMAN P22303 Acetylcholinesterase, Human 830 0.35 Binding ≤ 1μM
CHLE_HUMAN P06276 Butyrylcholinesterase, Human 396 0.37 Binding ≤ 1μM
ACES_HUMAN P22303 Acetylcholinesterase, Human 830 0.35 Binding ≤ 10μM
CHLE_HUMAN P06276 Butyrylcholinesterase, Human 396 0.37 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) 3.55 5.99 -38.59 4 5 1 67 324.404 3 ↓
Hi High (pH 8-9.5) 3.55 5.36 -7.91 3 5 0 62 323.396 3 ↓

Parameters Provided:

ring.id = 164578
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 = 164578 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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