UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

16578142
16578142

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Popular Name: 1'-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]spiro[1,3-dioxepane-2,3'-indoline]-2'-one 1'-[[4-(2-fluorophenyl)piperazin…

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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) 3.28 7.65 -11.06 0 6 0 45 411.477 3 ↓

Analogs

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Popular Name: 4-(1,3-dioxepan-2-ylmethyl)morpholine 4-(1,3-dioxepan-2-ylmethyl)morph…

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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) 0.53 1.96 -4.34 0 4 0 31 201.266 2 ↓

Analogs

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Popular Name: 1'-(morpholinomethyl)spiro[1,3-dioxepane-2,3'-indoline]-2'-one 1'-(morpholinomethyl)spiro[1,3-d…

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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) 1.42 4.28 -9.21 0 6 0 51 318.373 2 ↓

Analogs

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Popular Name: N-[(1S,2R)-1-[(3,5-difluorophenyl)methyl]-3-[[1-[3-[(5S)-1,3-dioxepan-5-yl]phenyl]cyclohexyl]amino]- N-[(1S,2R)-1-[(3,5-difluoropheny…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
BACE1-1-E Beta-secretase 1 (cluster #1 Of 4), Eukaryotic Eukaryotes 560 0.24 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
BACE1_HUMAN P56817 Beta-secretase 1, Human 560 0.24 Binding ≤ 1μM
BACE1_HUMAN P56817 Beta-secretase 1, Human 560 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) 4.72 9.6 -45.75 4 6 1 84 517.637 9 ↓

Analogs

32154926
32154926

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Popular Name: 2-(bromomethyl)-1,3-dioxepane 2-(bromomethyl)-1,3-dioxepane

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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) 1.40 3.34 -4.22 0 2 0 18 195.056 1 ↓

Analogs

17000819
17000819
17021012
17021012

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Popular Name: [(3aS,4R,8S,8aR)-8-(benzoyloxymethyl)-2,2-dimethyl-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diox [(3aS,4R,8S,8aR)-8-(benzoyloxyme…

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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) 4.30 11.58 -15.7 0 8 0 90 442.464 8 ↓

Parameters Provided:

ring.id = 24101
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 = 24101 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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