UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2-(2-indan-5-yloxyethyl)aniline 2-(2-indan-5-yloxyethyl)aniline

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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) 3.65 8.41 -4.5 2 2 0 35 253.345 4 ↓

Analogs

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Popular Name: (1S,2R)-2-indan-5-yloxy-1-phenyl-butan-1-amine (1S,2R)-2-indan-5-yloxy-1-phenyl…

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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) 2.39 8.97 -53.19 3 2 1 37 282.407 5 ↓
Hi High (pH 8-9.5) 2.39 8.67 -5.09 2 2 0 35 281.399 5 ↓

Analogs

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Popular Name: (1S,2S)-2-indan-5-yloxy-1-phenyl-butan-1-amine (1S,2S)-2-indan-5-yloxy-1-phenyl…

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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) 2.39 9.12 -47.63 3 2 1 37 282.407 5 ↓
Hi High (pH 8-9.5) 2.39 8.74 -5.46 2 2 0 35 281.399 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-2-indan-5-yloxy-1-phenyl-butan-1-amine (1R,2R)-2-indan-5-yloxy-1-phenyl…

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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) 2.39 9.14 -47.9 3 2 1 37 282.407 5 ↓
Hi High (pH 8-9.5) 2.39 8.86 -3.77 2 2 0 35 281.399 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-2-indan-5-yloxy-1-phenyl-butan-1-amine (1R,2S)-2-indan-5-yloxy-1-phenyl…

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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) 2.39 8.94 -53.18 3 2 1 37 282.407 5 ↓
Hi High (pH 8-9.5) 2.39 8.67 -4.69 2 2 0 35 281.399 5 ↓

Analogs

44110342
44110342
44110346
44110346
70517763
70517763
70517764
70517764

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Popular Name: (1R)-2-indan-5-yloxy-1-(p-tolyl)ethanamine (1R)-2-indan-5-yloxy-1-(p-tolyl)…

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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) 1.98 8.48 -45.18 3 2 1 37 268.38 4 ↓
Hi High (pH 8-9.5) 1.98 8.18 -4.1 2 2 0 35 267.372 4 ↓

Analogs

44110342
44110342
44110346
44110346
70517763
70517763
70517764
70517764

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-2-indan-5-yloxy-1-(p-tolyl)ethanamine (1S)-2-indan-5-yloxy-1-(p-tolyl)…

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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) 1.98 8.48 -45.2 3 2 1 37 268.38 4 ↓
Hi High (pH 8-9.5) 1.98 8.15 -4.5 2 2 0 35 267.372 4 ↓

Parameters Provided:

ring.id = 35483
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 = 35483 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=35483&filter.purchasability=annotated

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