UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: tert-butyl tert-butyl

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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) 2.15 5.22 -49.66 3 8 1 99 339.464 9 ↓
Mid Mid (pH 6-8) 2.15 4.03 -11.02 2 8 0 94 338.456 9 ↓

Analogs

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Popular Name: 2-[cyclopentyl-[(1-propyltetrazol-5-yl)methyl]amino]acetic 2-[cyclopentyl-[(1-propyltetrazo…

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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) -0.16 6.91 -39.9 1 7 0 88 267.333 7 ↓
Hi High (pH 8-9.5) -0.16 5.06 -54.41 0 7 -1 87 266.325 7 ↓

Analogs

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Popular Name: 2-[(1-butyltetrazol-5-yl)methyl-cyclopentyl-amino]acetic 2-[(1-butyltetrazol-5-yl)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) 0.40 7.69 -40.15 1 7 0 88 281.36 8 ↓
Hi High (pH 8-9.5) 0.40 5.84 -54.96 0 7 -1 87 280.352 8 ↓

Parameters Provided:

ring.id = 488276
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 = 488276 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=488276&filter.purchasability=annotated

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