UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

36159751
36159751

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Popular Name: [cyclopropyl-[(2R)-2-hydroxy-3-phenoxy-propyl]amino]methylBLAHone [cyclopropyl-[(2R)-2-hydroxy-3-p…

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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) 2.71 8.85 -53 3 6 1 80 412.535 8 ↓
Hi High (pH 8-9.5) 3.17 5.78 -54.63 2 6 0 83 411.527 8 ↓
Hi High (pH 8-9.5) 2.71 6.69 -14.97 2 6 0 78 411.527 8 ↓

Analogs

36159746
36159746

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Popular Name: [cyclopropyl-[(2S)-2-hydroxy-3-phenoxy-propyl]amino]methylBLAHone [cyclopropyl-[(2S)-2-hydroxy-3-p…

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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) 2.71 9.22 -53.77 3 6 1 80 412.535 8 ↓
Hi High (pH 8-9.5) 3.17 6.2 -55.09 2 6 0 83 411.527 8 ↓
Hi High (pH 8-9.5) 2.71 7.04 -15.5 2 6 0 78 411.527 8 ↓

Analogs

36159770
36159770

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Popular Name: [cyclopropyl-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]amino]methylBLAHone [cyclopropyl-[(2R)-2-hydroxy-3-(…

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) 3.11 9.75 -55.74 3 6 1 80 426.562 8 ↓
Hi High (pH 8-9.5) 3.57 6.94 -52.17 2 6 0 83 425.554 8 ↓
Hi High (pH 8-9.5) 3.11 7.63 -15.04 2 6 0 78 425.554 8 ↓

Analogs

36159765
36159765

Draw Identity 99% 90% 80% 70%

Popular Name: [cyclopropyl-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]amino]methylBLAHone [cyclopropyl-[(2S)-2-hydroxy-3-(…

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) 3.11 9.72 -56.47 3 6 1 80 426.562 8 ↓
Hi High (pH 8-9.5) 3.57 6.84 -55.63 2 6 0 83 425.554 8 ↓
Hi High (pH 8-9.5) 3.11 7.36 -14.43 2 6 0 78 425.554 8 ↓

Parameters Provided:

ring.id = 77510
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 = 77510 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=77510&filter.purchasability=annotated

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