UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

34594255
34594255
34594256
34594256
34594257
34594257
34594258
34594258
34594261
34594261

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Popular Name: 6-phenyl-N-[2-(1-piperidyl)ethyl]-2,5-dihydro-1,2,4-triazin-3-amine 6-phenyl-N-[2-(1-piperidyl)ethyl…

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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) 2.10 9.21 -96.26 4 5 2 55 287.411 5 ↓
Hi High (pH 8-9.5) 2.10 6.18 -9.17 2 5 0 52 285.395 5 ↓
Hi High (pH 8-9.5) 2.10 7 -31.12 3 5 1 54 286.403 5 ↓

Analogs

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Popular Name: acetyl-(4-methoxyphenyl)-dimethyl-BLAHdione acetyl-(4-methoxyphenyl)-dimethy…

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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) 1.27 1.23 -14.62 0 10 0 103 382.38 2 ↓
Mid Mid (pH 6-8) 1.27 1.49 -30.35 1 10 1 104 383.388 2 ↓

Analogs

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Popular Name: acetyl-(4-fluorophenyl)-dimethyl-BLAHdione acetyl-(4-fluorophenyl)-dimethyl…

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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) 1.38 1.94 -14.3 0 9 0 94 370.344 1 ↓
Mid Mid (pH 6-8) 1.38 2.21 -31.55 1 9 1 95 371.352 1 ↓

Analogs

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Popular Name: (4-fluorophenyl)-(2-hydroxyethyl)-dimethyl-BLAHdione (4-fluorophenyl)-(2-hydroxyethyl…

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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) 1.38 -1.41 -10.98 1 9 0 97 372.36 3 ↓
Mid Mid (pH 6-8) 1.38 -1.13 -39.07 2 9 1 98 373.368 3 ↓

Analogs

4171619
4171619

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Popular Name: acetyl-ethyl-dimethyl-phenyl-BLAHdione acetyl-ethyl-dimethyl-phenyl-BLA…

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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) 2.08 2.02 -13.33 0 9 0 94 380.408 2 ↓
Mid Mid (pH 6-8) 2.08 2.28 -25.91 1 9 1 95 381.416 2 ↓

Analogs

4171618
4171618

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Popular Name: acetyl-ethyl-dimethyl-phenyl-BLAHdione acetyl-ethyl-dimethyl-phenyl-BLA…

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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) 2.08 1.85 -13.39 0 9 0 94 380.408 2 ↓
Mid Mid (pH 6-8) 2.08 2.11 -25.96 1 9 1 95 381.416 2 ↓

Analogs

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Popular Name: (3,4-dimethoxyphenyl)-dimethyl-BLAHdione (3,4-dimethoxyphenyl)-dimethyl-B…

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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) 1.25 -1.03 -11.97 1 10 0 104 370.369 3 ↓
Mid Mid (pH 6-8) 1.25 -0.77 -40.99 2 10 1 105 371.377 3 ↓

Parameters Provided:

ring.id = 227381
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 = 227381 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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