UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N-[(1R)-1-(1-adamantyl)ethyl]-2-chloro-aniline N-[(1R)-1-(1-adamantyl)ethyl]-2-…

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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) 6.36 10.3 -1.53 1 1 0 12 289.85 3 ↓

Analogs

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Popular Name: N-[(1S)-1-(1-adamantyl)ethyl]-2-chloro-aniline N-[(1S)-1-(1-adamantyl)ethyl]-2-…

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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) 6.36 10.3 -1.53 1 1 0 12 289.85 3 ↓

Analogs

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Popular Name: N-[(1R)-1-(1-adamantyl)ethyl]-3-ethynyl-aniline N-[(1R)-1-(1-adamantyl)ethyl]-3-…

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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) 5.47 10.92 -4.32 1 1 0 12 279.427 3 ↓

Analogs

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Popular Name: N-[(1S)-1-(1-adamantyl)ethyl]-3-ethynyl-aniline N-[(1S)-1-(1-adamantyl)ethyl]-3-…

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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) 5.47 10.92 -4.31 1 1 0 12 279.427 3 ↓

Analogs

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Popular Name: N-[(1R)-1-(1-adamantyl)ethyl]-2,5-dimethyl-aniline N-[(1R)-1-(1-adamantyl)ethyl]-2,…

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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) 6.55 11.15 -2.16 1 1 0 12 283.459 3 ↓

Analogs

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Popular Name: N-[(1S)-1-(1-adamantyl)ethyl]-2,5-dimethyl-aniline N-[(1S)-1-(1-adamantyl)ethyl]-2,…

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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) 6.55 11.15 -2.16 1 1 0 12 283.459 3 ↓

Analogs

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Popular Name: 4-[[(1R)-1-(1-adamantyl)ethyl]amino]benzonitrile 4-[[(1R)-1-(1-adamantyl)ethyl]am…

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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) 5.48 10.11 -5.52 1 2 0 36 280.415 3 ↓

Analogs

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Popular Name: 4-[[(1S)-1-(1-adamantyl)ethyl]amino]benzonitrile 4-[[(1S)-1-(1-adamantyl)ethyl]am…

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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) 5.48 10.1 -5.51 1 2 0 36 280.415 3 ↓

Analogs

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Popular Name: N-[(1R)-1-(1-adamantyl)ethyl]-4-fluoro-aniline N-[(1R)-1-(1-adamantyl)ethyl]-4-…

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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) 5.89 9.79 -3.03 1 1 0 12 273.395 3 ↓

Analogs

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Popular Name: N-[(1S)-1-(1-adamantyl)ethyl]-4-fluoro-aniline N-[(1S)-1-(1-adamantyl)ethyl]-4-…

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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) 5.89 9.77 -3.02 1 1 0 12 273.395 3 ↓

Analogs

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Popular Name: N-[(1S)-1-(1-adamantyl)ethyl]-4-chloro-3-fluoro-aniline N-[(1S)-1-(1-adamantyl)ethyl]-4-…

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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) 6.50 10.25 -2.96 1 1 0 12 307.84 3 ↓

Analogs

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Popular Name: N-[(1R)-1-(1-adamantyl)ethyl]-4-chloro-3-fluoro-aniline N-[(1R)-1-(1-adamantyl)ethyl]-4-…

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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) 6.50 10.25 -2.94 1 1 0 12 307.84 3 ↓

Analogs

19991068
19991068
19991079
19991079
4663608
4663608

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Popular Name: N-[(1S)-1-(1-adamantyl)ethyl]-5-bromo-2-methyl-aniline N-[(1S)-1-(1-adamantyl)ethyl]-5-…

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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) 6.92 11.09 -1.75 1 1 0 12 348.328 3 ↓

Analogs

19991068
19991068
19991079
19991079
4663608
4663608

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-(1-adamantyl)ethyl]-5-bromo-2-methyl-aniline N-[(1R)-1-(1-adamantyl)ethyl]-5-…

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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) 6.92 11.09 -1.75 1 1 0 12 348.328 3 ↓

Analogs

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Popular Name: 4-[[(1S)-1-(1-adamantyl)ethyl]amino]phenol 4-[[(1S)-1-(1-adamantyl)ethyl]am…

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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) 5.25 6.83 -3.21 2 2 0 32 271.404 3 ↓
Lo Low (pH 4.5-6) 5.25 7.02 -39.12 3 2 1 37 272.412 3 ↓

Analogs

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Popular Name: 4-[[(1R)-1-(1-adamantyl)ethyl]amino]phenol 4-[[(1R)-1-(1-adamantyl)ethyl]am…

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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) 5.25 6.82 -3.25 2 2 0 32 271.404 3 ↓
Lo Low (pH 4.5-6) 5.25 7.02 -39.17 3 2 1 37 272.412 3 ↓

Analogs

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Popular Name: 4-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-fluoro-phenol 4-[[(1S)-1-(1-adamantyl)ethyl]am…

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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) 5.60 6.89 -4.4 2 2 0 32 289.394 3 ↓

Analogs

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Popular Name: 4-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-fluoro-phenol 4-[[(1R)-1-(1-adamantyl)ethyl]am…

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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) 5.60 6.89 -4.4 2 2 0 32 289.394 3 ↓

Parameters Provided:

ring.id = 54386
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 = 54386 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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