UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (2R)-3-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-cyclopropyl-2-(cycloprop (2R)-3-[(9aR)-1,3,4,5,7,8,9,9a-o…

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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) 1.76 8.18 -36.04 2 4 1 43 289.447 5 ↓
Hi High (pH 8-9.5) 1.76 6.64 -3.13 1 4 0 42 288.439 5 ↓
Lo Low (pH 4.5-6) 1.76 7.98 -93.95 3 4 2 48 290.455 5 ↓

Analogs

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Popular Name: (2R)-3-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-cyclopropyl-2-(cycloprop (2R)-3-[(9aS)-1,3,4,5,7,8,9,9a-o…

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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) 1.76 6.95 -31.54 2 4 1 43 289.447 5 ↓
Hi High (pH 8-9.5) 1.76 4.8 -6.8 1 4 0 42 288.439 5 ↓
Lo Low (pH 4.5-6) 1.76 8.91 -90.07 3 4 2 48 290.455 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-3-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-cyclopropyl-2-(cycloprop (2R)-3-[(9aR)-1,3,4,5,7,8,9,9a-o…

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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) 1.34 7.01 -82.68 4 4 2 45 295.471 6 ↓
Hi High (pH 8-9.5) 1.34 5.43 -28.47 3 4 1 43 294.463 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-3-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-cyclopropyl-2-(cycloprop (2R)-3-[(9aS)-1,3,4,5,7,8,9,9a-o…

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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) 1.34 4.4 -84.47 4 4 2 45 295.471 6 ↓
Hi High (pH 8-9.5) 1.34 2.24 -27.98 3 4 1 43 294.463 6 ↓

Parameters Provided:

ring.id = 271067
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 = 271067 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=271067&filter.purchasability=annotated

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