UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

21737332
21737332
21739013
21739013
21739054
21739054

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Popular Name: methyl methyl

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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) 1.30 9.26 -19.19 1 10 0 129 423.476 9 ↓

Analogs

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Popular Name: 8,9-dimethyl-4-[1-[(5-propyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-7-thia-3,5-diazabicyclo[4.3.0]non 8,9-dimethyl-4-[1-[(5-propyl-4H-…

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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) 2.94 -2.32 -12.65 2 6 0 87 349.485 5 ↓

Analogs

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Popular Name: 5-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-oxo-3H-thieno[5,4-d]pyrimidine-6-carboxyl 5-methyl-2-[(4-methyl-1,2,4-tria…

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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) 1.07 7.55 -56.81 1 8 -1 117 336.378 4 ↓
Hi High (pH 8-9.5) 1.53 5.25 -105.62 0 8 -2 120 335.37 4 ↓

Analogs

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Popular Name: 2-[(4-allyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[5,4-d]pyrimidine-6- 2-[(4-allyl-5-methyl-1,2,4-triaz…

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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) 1.80 8.82 -56.58 1 8 -1 117 376.443 6 ↓
Hi High (pH 8-9.5) 2.26 6.53 -106.81 0 8 -2 120 375.435 6 ↓

Parameters Provided:

ring.id = 45164
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 = 45164 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=45164&filter.purchasability=annotated

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