UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

14255111
14255111
14255113
14255113
14255126
14255126
14255131
14255131
36286827
36286827

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Popular Name: [(3aR,8bS)-3-ethyl-8b-methyl-1,2,3a,4-tetrahydroindeno[2,3-b]pyrrol-7-yl] [(3aR,8bS)-3-ethyl-8b-methyl-1,2…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACES-10-E Acetylcholinesterase (cluster #10 Of 12), Eukaryotic Eukaryotes 58 0.39 Binding ≤ 10μM
ACES-10-E Acetylcholinesterase (cluster #10 Of 12), Eukaryotic Eukaryotes 58 0.39 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACES_HUMAN P22303 Acetylcholinesterase, Human 58 0.39 Binding ≤ 1μM
ACES_HUMAN P22303 Acetylcholinesterase, Human 58 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) 5.36 11.92 -37.97 2 4 1 43 359.534 9 ↓

Analogs

14255111
14255111
14255113
14255113
14255126
14255126
14255131
14255131
36286827
36286827

Draw Identity 99% 90% 80% 70%

Popular Name: [(3aR,8bS)-3,8b-dimethyl-1,2,3a,4-tetrahydroindeno[2,3-b]pyrrol-7-yl] [(3aR,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-10-E Acetylcholinesterase (cluster #10 Of 12), Eukaryotic Eukaryotes 114 0.39 Binding ≤ 10μM
ACES-10-E Acetylcholinesterase (cluster #10 Of 12), Eukaryotic Eukaryotes 114 0.39 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACES_HUMAN P22303 Acetylcholinesterase, Human 114 0.39 Binding ≤ 1μM
ACES_HUMAN P22303 Acetylcholinesterase, Human 114 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) 4.98 11.22 -38.94 2 4 1 43 345.507 8 ↓

Analogs

14255113
14255113
14255126
14255126
14255131
14255131
36286827
36286827
36286830
36286830

Draw Identity 99% 90% 80% 70%

Popular Name: [(3aS,8bS)-8b-methyl-3-propyl-1,2,3a,4-tetrahydroindeno[2,3-b]pyrrol-7-yl] [(3aS,8bS)-8b-methyl-3-propyl-1,…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACES-10-E Acetylcholinesterase (cluster #10 Of 12), Eukaryotic Eukaryotes 93 0.36 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACES_HUMAN P22303 Acetylcholinesterase, Human 93 0.36 Binding ≤ 1μM
ACES_HUMAN P22303 Acetylcholinesterase, Human 93 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) 5.86 12.49 -40.61 2 4 1 43 373.561 10 ↓

Analogs

14255126
14255126
14255131
14255131
36286827
36286827
36286830
36286830
49777201
49777201

Draw Identity 99% 90% 80% 70%

Popular Name: [(3aR,8bS)-8b-methyl-3-propyl-1,2,3a,4-tetrahydroindeno[2,3-b]pyrrol-7-yl] [(3aR,8bS)-8b-methyl-3-propyl-1,…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACES-10-E Acetylcholinesterase (cluster #10 Of 12), Eukaryotic Eukaryotes 93 0.36 Binding ≤ 10μM
ACES-10-E Acetylcholinesterase (cluster #10 Of 12), Eukaryotic Eukaryotes 93 0.36 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACES_HUMAN P22303 Acetylcholinesterase, Human 93 0.36 Binding ≤ 1μM
ACES_HUMAN P22303 Acetylcholinesterase, Human 93 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) 5.86 12.61 -41.79 2 4 1 43 373.561 10 ↓

Analogs

14255131
14255131
36286827
36286827
36286830
36286830
49777201
49777201
59290780
59290780

Draw Identity 99% 90% 80% 70%

Popular Name: BRN 5451297; Carbamic acid, heptyl-, 1-ethyl-1,2,3,3a,8,8a-hexahydroindeno(2,1-b)pyrrol-5-yl ester, cis-(+-)-; LS-49804; cis-(+-)-1-Ethyl-1,2,3,3a,8,8a-hexahydroindeno(2,1-b)pyrrol heptylcarbamate BRN 5451297; Carbamic acid, hept…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACES-10-E Acetylcholinesterase (cluster #10 Of 12), Eukaryotic Eukaryotes 381 0.36 Binding ≤ 10μM
ACES-10-E Acetylcholinesterase (cluster #10 Of 12), Eukaryotic Eukaryotes 381 0.36 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACES_HUMAN P22303 Acetylcholinesterase, Human 381 0.36 Binding ≤ 1μM
ACES_HUMAN P22303 Acetylcholinesterase, Human 381 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) 4.73 11.16 -42.31 2 4 1 43 345.507 9 ↓

Analogs

14255105
14255105

Draw Identity 99% 90% 80% 70%

Popular Name: [(3aR,8bR)-3-ethyl-2,3a,4,8b-tetrahydro-1H-indeno[2,3-b]pyrrol-7-yl] [(3aR,8bR)-3-ethyl-2,3a,4,8b-tet…

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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) 4.73 11.44 -40.92 2 4 1 43 345.507 9 ↓

Parameters Provided:

ring.id = 242379
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 = 242379 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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