UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N-[2-(1H-indol-3-yl)ethyl]-7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptanamide N-[2-(1H-indol-3-yl)ethyl]-7-(1,…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACES-2-E Acetylcholinesterase (cluster #2 Of 12), Eukaryotic Eukaryotes 1 0.36 Binding ≤ 10μM
CHLE-1-E Butyrylcholinesterase (cluster #1 Of 7), Eukaryotic Eukaryotes 7 0.33 Binding ≤ 10μM
Q9N1N9-1-E Butyrylcholinesterase (cluster #1 Of 2), Eukaryotic Eukaryotes 1 0.36 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACES_BOVIN P23795 Acetylcholinesterase, Bovin 1 0.36 Binding ≤ 1μM
ACES_HUMAN P22303 Acetylcholinesterase, Human 0.5 0.37 Binding ≤ 1μM
Q9N1N9_HORSE Q9N1N9 Butyrylcholinesterase, Horse 0.95 0.36 Binding ≤ 1μM
CHLE_HUMAN P06276 Butyrylcholinesterase, Human 6.8 0.33 Binding ≤ 1μM
ACES_BOVIN P23795 Acetylcholinesterase, Bovin 1 0.36 Binding ≤ 10μM
ACES_HUMAN P22303 Acetylcholinesterase, Human 0.5 0.37 Binding ≤ 10μM
CHLE_HUMAN P06276 Butyrylcholinesterase, Human 6.8 0.33 Binding ≤ 10μM
Q9N1N9_HORSE Q9N1N9 Butyrylcholinesterase, Horse 0.95 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) 6.54 13.37 -35.21 4 5 1 71 469.653 11 ↓

Analogs

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Popular Name: 7-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]-N-[2-(1H-indol-3-yl)ethyl]heptanamide 7-[(6-chloro-1,2,3,4-tetrahydroa…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACES-2-E Acetylcholinesterase (cluster #2 Of 12), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
CHLE-1-E Butyrylcholinesterase (cluster #1 Of 7), Eukaryotic Eukaryotes 35 0.29 Binding ≤ 10μM
Q9N1N9-1-E Butyrylcholinesterase (cluster #1 Of 2), Eukaryotic Eukaryotes 8 0.31 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACES_BOVIN P23795 Acetylcholinesterase, Bovin 0.2 0.38 Binding ≤ 1μM
ACES_HUMAN P22303 Acetylcholinesterase, Human 0.1 0.39 Binding ≤ 1μM
Q9N1N9_HORSE Q9N1N9 Butyrylcholinesterase, Horse 8.1 0.31 Binding ≤ 1μM
CHLE_HUMAN P06276 Butyrylcholinesterase, Human 35 0.29 Binding ≤ 1μM
ACES_BOVIN P23795 Acetylcholinesterase, Bovin 0.2 0.38 Binding ≤ 10μM
ACES_HUMAN P22303 Acetylcholinesterase, Human 0.1 0.39 Binding ≤ 10μM
CHLE_HUMAN P06276 Butyrylcholinesterase, Human 35 0.29 Binding ≤ 10μM
Q9N1N9_HORSE Q9N1N9 Butyrylcholinesterase, Horse 8.1 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) 7.20 13.87 -36.87 4 5 1 71 504.098 11 ↓

Analogs

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Popular Name: N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptanamide N-[2-(5-methoxy-1H-indol-3-yl)et…

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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 2 0.33 Binding ≤ 10μM
CHLE-1-E Butyrylcholinesterase (cluster #1 Of 7), Eukaryotic Eukaryotes 3 0.32 Binding ≤ 10μM
Q9N1N9-1-E Butyrylcholinesterase (cluster #1 Of 2), Eukaryotic Eukaryotes 3 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACES_BOVIN P23795 Acetylcholinesterase, Bovin 2.3 0.33 Binding ≤ 1μM
ACES_HUMAN P22303 Acetylcholinesterase, Human 0.65 0.35 Binding ≤ 1μM
Q9N1N9_HORSE Q9N1N9 Butyrylcholinesterase, Horse 2.5 0.33 Binding ≤ 1μM
CHLE_HUMAN P06276 Butyrylcholinesterase, Human 3 0.32 Binding ≤ 1μM
ACES_BOVIN P23795 Acetylcholinesterase, Bovin 2.3 0.33 Binding ≤ 10μM
ACES_HUMAN P22303 Acetylcholinesterase, Human 0.65 0.35 Binding ≤ 10μM
CHLE_HUMAN P06276 Butyrylcholinesterase, Human 3 0.32 Binding ≤ 10μM
Q9N1N9_HORSE Q9N1N9 Butyrylcholinesterase, Horse 2.5 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) 6.57 12.66 -37.04 4 6 1 80 499.679 12 ↓

Parameters Provided:

ring.id = 224325
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 = 224325 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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