UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

11996141
11996141

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Popular Name: 4-(azepan-1-yl)-2-[[(3R)-3-(methoxymethyl)-1-piperidyl]methyl]quinazoline 4-(azepan-1-yl)-2-[[(3R)-3-(meth…

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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) 3.84 -2.07 -32.76 1 5 1 43 369.533 5 ↓

Analogs

11996140
11996140

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Popular Name: 4-(azepan-1-yl)-2-[[(3S)-3-(methoxymethyl)-1-piperidyl]methyl]quinazoline 4-(azepan-1-yl)-2-[[(3S)-3-(meth…

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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) 3.84 -1.53 -32.19 1 5 1 43 369.533 5 ↓

Analogs

34885082
34885082
34885085
34885085
34885087
34885087
34885088
34885088

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Popular Name: 4-(azepan-1-yl)-2-[(4-methoxy-1-piperidyl)methyl]quinazoline 4-(azepan-1-yl)-2-[(4-methoxy-1-…

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Activity (Go SEA)

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) 2.73 -2.27 -32.79 1 5 1 43 355.506 4 ↓

Parameters Provided:

ring.id = 67821
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 = 67821 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=67821&filter.purchasability=annotated

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