UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

2003698
2003698

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Popular Name: Felipyrine (INN) Felipyrine (INN)

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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) 2.42 0.64 -41.15 1 3 1 24 245.346 2 ↓

Analogs

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Popular Name: N-[1-[(3R)-1-(4-cyanophenyl)-2-oxo-pyrrolidin-3-yl]-4-piperidyl]-N-methyl-ethanesulfonamide N-[1-[(3R)-1-(4-cyanophenyl)-2-o…

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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) 1.44 7.51 -59.61 1 7 1 86 391.517 5 ↓
Mid Mid (pH 6-8) 1.44 5.3 -17.42 0 7 0 85 390.509 5 ↓

Analogs

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Popular Name: N-[1-[(3S)-1-(4-cyanophenyl)-2-oxo-pyrrolidin-3-yl]-4-piperidyl]-N-methyl-ethanesulfonamide N-[1-[(3S)-1-(4-cyanophenyl)-2-o…

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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) 1.44 7.63 -61.84 1 7 1 86 391.517 5 ↓
Mid Mid (pH 6-8) 1.44 5.11 -18.4 0 7 0 85 390.509 5 ↓

Analogs

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Popular Name: (3S)-1-(2-fluorophenyl)-3-[(3R)-3-hydroxy-3-(trifluoromethyl)-1-piperidyl]pyrrolidin-2-one (3S)-1-(2-fluorophenyl)-3-[(3R)-…

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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) 2.38 6.68 -39.11 2 4 1 45 347.332 3 ↓
Hi High (pH 8-9.5) 2.38 4.44 -11.6 1 4 0 44 346.324 3 ↓
Hi High (pH 8-9.5) 2.38 4.96 -48.4 0 4 -1 47 345.316 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-(2-fluorophenyl)-3-[(3R)-3-hydroxy-3-(trifluoromethyl)-1-piperidyl]pyrrolidin-2-one (3R)-1-(2-fluorophenyl)-3-[(3R)-…

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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) 2.38 6.79 -45.22 2 4 1 45 347.332 3 ↓
Hi High (pH 8-9.5) 2.38 4.54 -14.61 1 4 0 44 346.324 3 ↓
Hi High (pH 8-9.5) 2.38 5.06 -57.51 0 4 -1 47 345.316 3 ↓

Parameters Provided:

ring.id = 221
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 = 221 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=221&filter.purchasability=annotated

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