UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N-[4-(6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazolin-13-ylideneamino)butyl]-N-[3-(6,7,8,9,10,11-hex N-[4-(6,7,8,9,10,11-hexahydroazo…

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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 536 0.18 Binding ≤ 10μM
CHLE-2-E Butyrylcholinesterase (cluster #2 Of 7), Eukaryotic Eukaryotes 26 0.22 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACES_ELEEL O42275 Acetylcholinesterase, Eleel 53.5796658 0.21 Binding ≤ 1μM
CHLE_HORSE P81908 Cholinesterase, Horse 25.5 0.22 Binding ≤ 1μM
ACES_ELEEL O42275 Acetylcholinesterase, Eleel 53.5796658 0.21 Binding ≤ 10μM
CHLE_HORSE P81908 Cholinesterase, Horse 25.5 0.22 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) 1.31 20.97 -82.32 2 8 2 78 651.944 12 ↓

Analogs

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Popular Name: 3-(6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazolin-13-ylideneamino)-N-[3-[(E)-6,7,8,9,10,11-hexahydr 3-(6,7,8,9,10,11-hexahydroazocin…

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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 203 0.22 Binding ≤ 10μM
CHLE-2-E Butyrylcholinesterase (cluster #2 Of 7), Eukaryotic Eukaryotes 197 0.22 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACES_ELEEL O42275 Acetylcholinesterase, Eleel 202.7 0.22 Binding ≤ 1μM
CHLE_HORSE P81908 Cholinesterase, Horse 197 0.22 Binding ≤ 1μM
ACES_ELEEL O42275 Acetylcholinesterase, Eleel 202.7 0.22 Binding ≤ 10μM
CHLE_HORSE P81908 Cholinesterase, Horse 197 0.22 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) 0.01 20.84 -160.65 3 7 3 62 568.834 10 ↓

Analogs

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Popular Name: N-[3-(6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazolin-13-ylideneamino)propyl]-N-[3-[(E)-6,7,8,9,10,1 N-[3-(6,7,8,9,10,11-hexahydroazo…

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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 49 0.23 Binding ≤ 10μM
CHLE-2-E Butyrylcholinesterase (cluster #2 Of 7), Eukaryotic Eukaryotes 73 0.23 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACES_ELEEL O42275 Acetylcholinesterase, Eleel 48.9778819 0.23 Binding ≤ 1μM
CHLE_HORSE P81908 Cholinesterase, Horse 72.6105957 0.23 Binding ≤ 1μM
ACES_ELEEL O42275 Acetylcholinesterase, Eleel 48.9778819 0.23 Binding ≤ 10μM
CHLE_HORSE P81908 Cholinesterase, Horse 72.6105957 0.23 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) -0.63 20.36 -76.52 2 8 2 78 595.836 10 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[4-(6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazolin-13-ylideneamino)butyl]-N-[3-(6,7,8,9,10,11-hex N-[4-(6,7,8,9,10,11-hexahydroazo…

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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 1057 0.17 Binding ≤ 10μM
CHLE-2-E Butyrylcholinesterase (cluster #2 Of 7), Eukaryotic Eukaryotes 13 0.23 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CHLE_HORSE P81908 Cholinesterase, Horse 12.9 0.23 Binding ≤ 1μM
ACES_ELEEL O42275 Acetylcholinesterase, Eleel 1056 0.17 Binding ≤ 10μM
CHLE_HORSE P81908 Cholinesterase, Horse 12.9 0.23 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) 1.55 23.4 -73.91 2 8 2 78 651.944 14 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[4-(6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazolin-13-ylideneamino)butyl]-N-[3-(6,7,8,9,10,11-hex N-[4-(6,7,8,9,10,11-hexahydroazo…

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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 621 0.18 Binding ≤ 10μM
CHLE-2-E Butyrylcholinesterase (cluster #2 Of 7), Eukaryotic Eukaryotes 8 0.24 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACES_ELEEL O42275 Acetylcholinesterase, Eleel 620.869034 0.18 Binding ≤ 1μM
CHLE_HORSE P81908 Cholinesterase, Horse 8.0723503 0.24 Binding ≤ 1μM
ACES_ELEEL O42275 Acetylcholinesterase, Eleel 620.869034 0.18 Binding ≤ 10μM
CHLE_HORSE P81908 Cholinesterase, Horse 8.0723503 0.24 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) 1.26 23.21 -73.2 2 8 2 78 651.944 13 ↓

Analogs

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Popular Name: 5-[(3R)-dithiolan-3-yl]-N-[8-(6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazolin-13-ylideneamino)octyl] 5-[(3R)-dithiolan-3-yl]-N-[8-(6,…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q9N1N9-1-E Butyrylcholinesterase (cluster #1 Of 2), Eukaryotic Eukaryotes 23 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q9N1N9_HORSE Q9N1N9 Butyrylcholinesterase, Horse 23 0.29 Binding ≤ 1μM
Q9N1N9_HORSE Q9N1N9 Butyrylcholinesterase, Horse 23 0.29 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) 4.24 19.16 -34.88 2 5 1 58 543.867 15 ↓

Analogs

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Popular Name: 5-[(3S)-dithiolan-3-yl]-N-[8-(6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazolin-13-ylideneamino)octyl] 5-[(3S)-dithiolan-3-yl]-N-[8-(6,…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q9N1N9-1-E Butyrylcholinesterase (cluster #1 Of 2), Eukaryotic Eukaryotes 23 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q9N1N9_HORSE Q9N1N9 Butyrylcholinesterase, Horse 23 0.29 Binding ≤ 1μM
Q9N1N9_HORSE Q9N1N9 Butyrylcholinesterase, Horse 23 0.29 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) 4.24 19.18 -34.92 2 5 1 58 543.867 15 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-(6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazolin-13-ylideneamino)octan-1-amine 8-(6,7,8,9,10,11-hexahydroazocin…

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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 3400 0.29 Binding ≤ 10μM
Q9N1N9-1-E Butyrylcholinesterase (cluster #1 Of 2), Eukaryotic Eukaryotes 46 0.40 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q9N1N9_HORSE Q9N1N9 Butyrylcholinesterase, Horse 46 0.40 Binding ≤ 1μM
ACES_ELEEL O42275 Acetylcholinesterase, Eleel 3357.37614 0.29 Binding ≤ 10μM
Q9N1N9_HORSE Q9N1N9 Butyrylcholinesterase, Horse 46 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) 1.24 11.79 -73.64 4 4 2 56 356.558 9 ↓

Parameters Provided:

ring.id = 466344
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 = 466344 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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