UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (4E)-4-[(2R)-2-amino-5-oxo-imidazolidin-4-ylidene]-2,3-dibromo-1,5,6,7-tetrahydropyrrolo[2,3-c]azepi (4E)-4-[(2R)-2-amino-5-oxo-imida…

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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) 0.26 -3.97 -11.08 5 7 0 112 405.05 1 ↓
Hi High (pH 8-9.5) 0.26 -4.43 -16.05 4 7 0 111 404.042 1 ↓
Hi High (pH 8-9.5) 0.45 -6.43 -16.67 4 7 0 119 404.042 1 ↓

Analogs

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Popular Name: (4E)-4-[(2S)-2-amino-5-oxo-imidazolidin-4-ylidene]-2,3-dibromo-1,5,6,7-tetrahydropyrrolo[2,3-c]azepi (4E)-4-[(2S)-2-amino-5-oxo-imida…

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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) 0.26 -4.18 -11.75 5 7 0 112 405.05 1 ↓
Hi High (pH 8-9.5) 0.26 -4.63 -16.4 4 7 0 111 404.042 1 ↓
Hi High (pH 8-9.5) 0.45 -6.8 -12.17 4 7 0 119 404.042 1 ↓

Analogs

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Popular Name: (4Z)-4-[(2R)-2-amino-5-oxo-imidazolidin-4-ylidene]-3-bromo-1,5,6,7-tetrahydropyrrolo[2,3-c]azepin-8- (4Z)-4-[(2R)-2-amino-5-oxo-imida…

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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) -0.67 -4.65 -11.83 5 7 0 112 326.154 1 ↓
Hi High (pH 8-9.5) -0.49 -7.25 -15.5 4 7 0 119 325.146 1 ↓
Lo Low (pH 4.5-6) -0.67 -4.38 -35.06 6 7 0 114 327.162 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4Z)-4-[(2S)-2-amino-5-oxo-imidazolidin-4-ylidene]-3-bromo-1,5,6,7-tetrahydropyrrolo[2,3-c]azepin-8- (4Z)-4-[(2S)-2-amino-5-oxo-imida…

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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) -0.67 -4.25 -13.47 5 7 0 112 326.154 1 ↓
Hi High (pH 8-9.5) -0.49 -7.1 -12.45 4 7 0 119 325.146 1 ↓
Lo Low (pH 4.5-6) -0.67 -4.2 -30.81 6 7 0 114 327.162 1 ↓

Parameters Provided:

ring.id = 587101
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 = 587101 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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