UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

2869069
2869069
9262458
9262458

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Popular Name: 2-[[4-ethyl-5-[2-(2-methoxyanilino)-2-oxo-ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-nitrothiazol-2-yl 2-[[4-ethyl-5-[2-(2-methoxyanili…

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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) 1.79 8.19 -25.01 2 12 0 157 477.528 10 ↓
Hi High (pH 8-9.5) 1.98 6.98 -46.8 1 12 -1 163 476.52 10 ↓

Analogs

9302430
9302430
9289738
9289738
9302437
9302437

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Popular Name: N-(4-ethyl-5-methyl-thiazol-2-yl)-2-[[4-methyl-5-[2-(2-methylanilino)-2-oxo-ethyl]-1,2,4-triazol-3-y N-(4-ethyl-5-methyl-thiazol-2-yl…

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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) 2.74 9.57 -23 2 8 0 102 444.586 8 ↓

Analogs

9262518
9262518
9262447
9262447

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Popular Name: 2-[[4-allyl-5-[2-(2-fluoroanilino)-2-oxo-ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-nitrothiazol-2-yl) 2-[[4-allyl-5-[2-(2-fluoroanilin…

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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) 2.17 9.45 -23.65 2 11 0 148 477.503 10 ↓
Hi High (pH 8-9.5) 2.35 8.23 -45.17 1 11 -1 154 476.495 10 ↓

Analogs

9263716
9263716

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Popular Name: (2S)-2-[[4-ethyl-5-[2-(4-fluoroanilino)-2-oxo-ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-thiazol-2-yl-but (2S)-2-[[4-ethyl-5-[2-(4-fluoroa…

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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) 2.73 9.22 -30.99 2 8 0 102 448.549 9 ↓

Analogs

9263716
9263716

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Popular Name: (2R)-2-[[4-ethyl-5-[2-(4-fluoroanilino)-2-oxo-ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-thiazol-2-yl-but (2R)-2-[[4-ethyl-5-[2-(4-fluoroa…

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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) 2.73 9.26 -27.42 2 8 0 102 448.549 9 ↓

Analogs

9303522
9303522

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Popular Name: (2R)-2-[[5-[2-(2,4-dimethylanilino)-2-oxo-ethyl]-4-isobutyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethyl- (2R)-2-[[5-[2-(2,4-dimethylanili…

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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) 4.65 12.78 -20.87 2 8 0 102 514.721 10 ↓

Analogs

9303522
9303522

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Popular Name: (2S)-2-[[5-[2-(2,4-dimethylanilino)-2-oxo-ethyl]-4-isobutyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethyl- (2S)-2-[[5-[2-(2,4-dimethylanili…

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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) 4.65 12.78 -20.82 2 8 0 102 514.721 10 ↓

Analogs

39744667
39744667
39752420
39752420
39753686
39753686

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Popular Name: 2-[[4-ethyl-5-(p-tolylcarbamoylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylthiazol-2-yl)-acetami 2-[[4-ethyl-5-(p-tolylcarbamoylm…

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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) 2.37 8.78 -22.26 2 8 0 102 430.559 8 ↓

Parameters Provided:

ring.id = 1103
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 = 1103 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=1103&filter.purchasability=annotated

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