UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 4-[(Z)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-ylideneamino]-N-[3-[(Z)-2,3-dihydro-1H-pyrrolo[2,1- 4-[(Z)-2,3-dihydro-1H-pyrrolo[2,…

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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 561 0.24 Binding ≤ 10μM
CHLE-2-E Butyrylcholinesterase (cluster #2 Of 7), Eukaryotic Eukaryotes 81 0.27 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACES_ELEEL O42275 Acetylcholinesterase, Eleel 560.7 0.24 Binding ≤ 1μM
CHLE_HORSE P81908 Cholinesterase, Horse 81.2830516 0.27 Binding ≤ 1μM
ACES_ELEEL O42275 Acetylcholinesterase, Eleel 560.7 0.24 Binding ≤ 10μM
CHLE_HORSE P81908 Cholinesterase, Horse 81.2830516 0.27 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) -2.28 16.84 -163.82 3 7 3 62 498.699 11 ↓

Analogs

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Popular Name: N-[4-[(Z)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-ylideneamino]butyl]-N-[3-[(Z)-2,3-dihydro-1H-pyr N-[4-[(Z)-2,3-dihydro-1H-pyrrolo…

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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 21 0.28 Binding ≤ 10μM
CHLE-2-E Butyrylcholinesterase (cluster #2 Of 7), Eukaryotic Eukaryotes 4 0.30 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACES_ELEEL O42275 Acetylcholinesterase, Eleel 20.8929613 0.28 Binding ≤ 1μM
CHLE_HORSE P81908 Cholinesterase, Horse 3.9536662 0.30 Binding ≤ 1μM
ACES_ELEEL O42275 Acetylcholinesterase, Eleel 20.8929613 0.28 Binding ≤ 10μM
CHLE_HORSE P81908 Cholinesterase, Horse 3.9536662 0.30 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) -2.92 16.35 -84.57 2 8 2 78 525.701 11 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[4-[(Z)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-ylideneamino]butyl]-N-[3-[(Z)-2,3-dihydro-1H-pyr N-[4-[(Z)-2,3-dihydro-1H-pyrrolo…

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Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACES-2-E Acetylcholinesterase (cluster #2 Of 12), Eukaryotic Eukaryotes 18 0.27 Binding ≤ 10μM
CHLE-2-E Butyrylcholinesterase (cluster #2 Of 7), Eukaryotic Eukaryotes 6 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACES_ELEEL O42275 Acetylcholinesterase, Eleel 17.9473363 0.27 Binding ≤ 1μM
CHLE_HORSE P81908 Cholinesterase, Horse 5.88843655 0.29 Binding ≤ 1μM
ACES_ELEEL O42275 Acetylcholinesterase, Eleel 17.9473363 0.27 Binding ≤ 10μM
CHLE_HORSE P81908 Cholinesterase, Horse 5.88843655 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) -2.08 17.08 -84.17 2 8 2 78 539.728 12 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[4-[(Z)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-ylideneamino]butyl]-N-[3-[(Z)-2,3-dihydro-1H-pyr N-[4-[(Z)-2,3-dihydro-1H-pyrrolo…

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Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACES-1-E Acetylcholinesterase (cluster #1 Of 12), Eukaryotic Eukaryotes 7 0.28 Binding ≤ 10μM
CHLE-2-E Butyrylcholinesterase (cluster #2 Of 7), Eukaryotic Eukaryotes 11 0.27 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACES_ELEEL O42275 Acetylcholinesterase, Eleel 6.69884609 0.28 Binding ≤ 1μM
CHLE_HORSE P81908 Cholinesterase, Horse 10.6 0.27 Binding ≤ 1μM
ACES_ELEEL O42275 Acetylcholinesterase, Eleel 6.69884609 0.28 Binding ≤ 10μM
CHLE_HORSE P81908 Cholinesterase, Horse 10.6 0.27 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) -1.77 16.95 -84.85 2 8 2 78 551.739 12 ↓

Parameters Provided:

ring.id = 466395
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 = 466395 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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