UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (2R)-1-[4-[(3,4-dichlorophenyl)methoxyimino]-1-piperidyl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1- (2R)-1-[4-[(3,4-dichlorophenyl)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) 3.94 13.99 -49.55 2 7 1 77 511.38 8 ↓
Hi High (pH 8-9.5) 3.94 12.19 -11.96 1 7 0 76 510.372 8 ↓

Analogs

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Popular Name: (2S)-1-[4-[(3,4-dichlorophenyl)methoxyimino]-1-piperidyl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1- (2S)-1-[4-[(3,4-dichlorophenyl)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) 3.94 13.95 -56.46 2 7 1 77 511.38 8 ↓
Hi High (pH 8-9.5) 3.94 12.23 -10.88 1 7 0 76 510.372 8 ↓

Analogs

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Popular Name: (2R)-2-(2,4-difluorophenyl)-1-[4-[(3-methoxyphenyl)methoxyimino]-1-piperidyl]-3-(1,2,4-triazol-1-yl) (2R)-2-(2,4-difluorophenyl)-1-[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) 2.69 12.31 -49.3 2 8 1 86 472.516 9 ↓
Hi High (pH 8-9.5) 2.69 10.53 -13.85 1 8 0 85 471.508 9 ↓

Analogs

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Popular Name: (2S)-2-(2,4-difluorophenyl)-1-[4-[(3-methoxyphenyl)methoxyimino]-1-piperidyl]-3-(1,2,4-triazol-1-yl) (2S)-2-(2,4-difluorophenyl)-1-[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) 2.69 12.28 -56.55 2 8 1 86 472.516 9 ↓
Hi High (pH 8-9.5) 2.69 10.6 -13.29 1 8 0 85 471.508 9 ↓

Analogs

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Popular Name: (2R)-2-(2,4-difluorophenyl)-1-[4-[(4-nitrophenyl)methoxyimino]-1-piperidyl]-3-(1,2,4-triazol-1-yl)pr (2R)-2-(2,4-difluorophenyl)-1-[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) 2.62 13.73 -53.72 2 10 1 123 487.487 9 ↓
Hi High (pH 8-9.5) 2.62 11.94 -14.75 1 10 0 122 486.479 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(2,4-difluorophenyl)-1-[4-[(4-nitrophenyl)methoxyimino]-1-piperidyl]-3-(1,2,4-triazol-1-yl)pr (2S)-2-(2,4-difluorophenyl)-1-[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) 2.62 13.7 -61.58 2 10 1 123 487.487 9 ↓
Hi High (pH 8-9.5) 2.62 12.02 -14.12 1 10 0 122 486.479 9 ↓

Parameters Provided:

ring.id = 543617
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 = 543617 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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