UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (3E)-6-chloro-3-[(4-hydroxy-3-nitro-phenyl)methylene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one (3E)-6-chloro-3-[(4-hydroxy-3-ni…

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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) 3.67 9.09 -17.36 1 7 0 101 369.764 2 ↓

Analogs

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Popular Name: (3E)-3-[(4-hydroxy-3-nitro-phenyl)methylene]-6-(trifluoromethyl)-1,2-dihydropyrrolo[2,1-b]quinazolin (3E)-3-[(4-hydroxy-3-nitro-pheny…

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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) 3.89 9.57 -17.52 1 7 0 101 403.316 3 ↓

Analogs

4026652
4026652

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Popular Name: DNC008519 DNC008519

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
LOX5-1-E Arachidonate 5-lipoxygenase (cluster #1 Of 6), Eukaryotic Eukaryotes 40 0.40 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
LOX5_HUMAN P09917 Arachidonate 5-lipoxygenase, Human 40 0.40 Binding ≤ 1μM
LOX5_HUMAN P09917 Arachidonate 5-lipoxygenase, Human 40 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) 2.71 6.81 -15.86 1 6 0 74 350.374 3 ↓

Analogs

7699924
7699924
7699934
7699934

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Popular Name: (3Z)-3-[(3-hydroxy-4-methoxy-phenyl)methylene]-6-(trifluoromethyl)-1,2-dihydropyrrolo[2,1-b]quinazol (3Z)-3-[(3-hydroxy-4-methoxy-phe…

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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) 3.56 8.55 -13.26 1 5 0 64 388.345 3 ↓

Analogs

7699913
7699913

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Popular Name: N-[4-[(Z)-[9-oxo-6-(trifluoromethyl)-1,2-dihydropyrrolo[2,1-b]quinazolin-3-ylidene]methyl]phenyl]ace N-[4-[(Z)-[9-oxo-6-(trifluoromet…

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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) 3.44 10.29 -16.1 1 5 0 64 399.372 3 ↓

Analogs

33858476
33858476
33858478
33858478

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Popular Name: (3E)-3-[[4-(trifluoromethyl)phenyl]methylene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one (3E)-3-[[4-(trifluoromethyl)phen…

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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) 4.25 10.79 -12.58 0 3 0 35 342.32 2 ↓

Parameters Provided:

ring.id = 87997
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 = 87997 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=87997&filter.purchasability=annotated

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