UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N-methyl-1-[5-[[(2R)-2-methylindolin-1-yl]methyl]isoxazol-3-yl]methanamine N-methyl-1-[5-[[(2R)-2-methylind…

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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) 2.28 7.14 -43.17 2 4 1 46 258.345 4 ↓

Analogs

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Popular Name: N-methyl-1-[5-[[(2S)-2-methylindolin-1-yl]methyl]isoxazol-3-yl]methanamine N-methyl-1-[5-[[(2S)-2-methylind…

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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) 2.28 7.18 -43.61 2 4 1 46 258.345 4 ↓

Analogs

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Popular Name: N-[[5-[[(2S)-2-methylindolin-1-yl]methyl]isoxazol-3-yl]methyl]ethanamine N-[[5-[[(2S)-2-methylindolin-1-y…

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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) 2.66 8.06 -42.63 2 4 1 46 272.372 5 ↓

Analogs

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Popular Name: N-[[5-[[(2R)-2-methylindolin-1-yl]methyl]isoxazol-3-yl]methyl]ethanamine N-[[5-[[(2R)-2-methylindolin-1-y…

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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) 2.66 7.98 -42.23 2 4 1 46 272.372 5 ↓

Analogs

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Popular Name: N-[[5-[[(2S)-2-methylindolin-1-yl]methyl]isoxazol-3-yl]methyl]propan-1-amine N-[[5-[[(2S)-2-methylindolin-1-y…

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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) 3.16 8.81 -43.44 2 4 1 46 286.399 6 ↓

Analogs

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Popular Name: N-[[5-[[(2R)-2-methylindolin-1-yl]methyl]isoxazol-3-yl]methyl]propan-1-amine N-[[5-[[(2R)-2-methylindolin-1-y…

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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) 3.16 8.72 -43.02 2 4 1 46 286.399 6 ↓

Analogs

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Popular Name: N-[[5-[[(2R)-2-methylindolin-1-yl]methyl]isoxazol-3-yl]methyl]propan-2-amine N-[[5-[[(2R)-2-methylindolin-1-y…

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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) 2.96 8.52 -40.14 2 4 1 46 286.399 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[(2S)-2-methylindolin-1-yl]methyl]isoxazol-3-yl]methyl]propan-2-amine N-[[5-[[(2S)-2-methylindolin-1-y…

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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) 2.96 8.55 -40.6 2 4 1 46 286.399 5 ↓

Analogs

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Popular Name: [5-[[(2R)-2-methylindolin-1-yl]methyl]isoxazol-3-yl]methanamine [5-[[(2R)-2-methylindolin-1-yl]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) 1.91 5.27 -48.74 3 4 1 57 244.318 3 ↓

Analogs

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Popular Name: [5-[[(2S)-2-methylindolin-1-yl]methyl]isoxazol-3-yl]methanamine [5-[[(2S)-2-methylindolin-1-yl]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) 1.91 5.31 -49.22 3 4 1 57 244.318 3 ↓

Analogs

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Popular Name: 1-[5-(indolin-1-ylmethyl)isoxazol-3-yl]-N-methyl-methanamine 1-[5-(indolin-1-ylmethyl)isoxazo…

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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) 1.95 6.54 -46.27 2 4 1 46 244.318 4 ↓
Hi High (pH 8-9.5) 1.95 5.09 -8.44 1 4 0 41 243.31 4 ↓

Analogs

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Popular Name: N-[[5-(indolin-1-ylmethyl)isoxazol-3-yl]methyl]ethanamine N-[[5-(indolin-1-ylmethyl)isoxaz…

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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) 2.33 7.4 -45.31 2 4 1 46 258.345 5 ↓
Hi High (pH 8-9.5) 2.33 6.02 -8.22 1 4 0 41 257.337 5 ↓

Analogs

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Popular Name: N-[[5-(indolin-1-ylmethyl)isoxazol-3-yl]methyl]propan-1-amine N-[[5-(indolin-1-ylmethyl)isoxaz…

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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) 2.83 8.16 -46.15 2 4 1 46 272.372 6 ↓

Analogs

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Popular Name: N-[[5-(indolin-1-ylmethyl)isoxazol-3-yl]methyl]propan-2-amine N-[[5-(indolin-1-ylmethyl)isoxaz…

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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) 2.62 7.93 -43.98 2 4 1 46 272.372 5 ↓
Hi High (pH 8-9.5) 2.62 6.73 -8.06 1 4 0 41 271.364 5 ↓

Analogs

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Popular Name: N-[[5-(indolin-1-ylmethyl)isoxazol-3-yl]methyl]-2-methyl-propan-2-amine N-[[5-(indolin-1-ylmethyl)isoxaz…

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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) 3.14 8.35 -41.58 2 4 1 46 286.399 5 ↓
Hi High (pH 8-9.5) 3.14 7.11 -7.95 1 4 0 41 285.391 5 ↓

Analogs

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Popular Name: N-[[5-(indolin-1-ylmethyl)isoxazol-3-yl]methyl]-2-methyl-propan-1-amine N-[[5-(indolin-1-ylmethyl)isoxaz…

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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) 3.08 8.85 -45.96 2 4 1 46 286.399 6 ↓

Analogs

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Popular Name: [5-(indolin-1-ylmethyl)isoxazol-3-yl]methanamine [5-(indolin-1-ylmethyl)isoxazol-…

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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) 1.58 4.67 -51.81 3 4 1 57 230.291 3 ↓
Hi High (pH 8-9.5) 1.58 4.27 -8.87 2 4 0 55 229.283 3 ↓

Parameters Provided:

ring.id = 57903
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 = 57903 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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