UCSF
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Analogs

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Popular Name: (3aR,7R)-2-(ethoxymethyl)-7-(3-methoxyphenyl)-5,6,7,8-tetrahydro-3aH-imidazo[4,5-c]azepin-4-one (3aR,7R)-2-(ethoxymethyl)-7-(3-m…

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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) 2.17 3.97 -16.46 2 6 0 76 315.373 5 ↓
Lo Low (pH 4.5-6) 2.17 4.42 -36.98 3 6 1 77 316.381 5 ↓

Analogs

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Popular Name: (3aR,7S)-2-(ethoxymethyl)-7-(3-methoxyphenyl)-5,6,7,8-tetrahydro-3aH-imidazo[4,5-c]azepin-4-one (3aR,7S)-2-(ethoxymethyl)-7-(3-m…

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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) 2.17 3.96 -16.49 2 6 0 76 315.373 5 ↓
Lo Low (pH 4.5-6) 2.17 4.42 -36.97 3 6 1 77 316.381 5 ↓

Analogs

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Popular Name: (3aR,7R)-7-(4-chlorophenyl)-2-(1-methoxy-1-methyl-ethyl)-5,6,7,8-tetrahydro-3aH-imidazo[4,5-c]azepin (3aR,7R)-7-(4-chlorophenyl)-2-(1…

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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) 3.25 5.08 -16.91 2 5 0 67 333.819 3 ↓
Lo Low (pH 4.5-6) 3.25 5.47 -33.48 3 5 1 68 334.827 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3aR,7S)-7-(4-chlorophenyl)-2-(1-methoxy-1-methyl-ethyl)-5,6,7,8-tetrahydro-3aH-imidazo[4,5-c]azepin (3aR,7S)-7-(4-chlorophenyl)-2-(1…

Find On: PubMed — Wikipedia — Google

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) 3.25 5.08 -17.08 2 5 0 67 333.819 3 ↓
Lo Low (pH 4.5-6) 3.25 5.47 -33.61 3 5 1 68 334.827 3 ↓

Parameters Provided:

ring.id = 398135
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 = 398135 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=398135&filter.purchasability=annotated

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