UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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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) 2.83 9.43 -13.58 1 9 0 100 373.413 8 ↓
Hi High (pH 8-9.5) 2.08 8.34 -32.85 0 9 -1 107 372.405 7 ↓

Analogs

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Popular Name: isopropyl isopropyl

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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) 3.57 11.07 -13.17 1 9 0 100 401.467 9 ↓
Lo Low (pH 4.5-6) 3.74 11.23 -34.58 2 9 1 105 402.475 9 ↓

Analogs

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Popular Name: propyl propyl

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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) 3.71 11.16 -13 1 9 0 100 401.467 10 ↓
Lo Low (pH 4.5-6) 3.88 11.32 -34.84 2 9 1 105 402.475 10 ↓

Analogs

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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) 2.83 9.41 -13.83 1 9 0 100 373.413 8 ↓
Hi High (pH 8-9.5) 2.08 8.33 -33.02 0 9 -1 107 372.405 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: isopropyl isopropyl

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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) 3.57 11.06 -13.55 1 9 0 100 401.467 9 ↓
Lo Low (pH 4.5-6) 3.74 11.22 -34.59 2 9 1 105 402.475 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: propyl propyl

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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) 3.71 11.14 -13.33 1 9 0 100 401.467 10 ↓
Lo Low (pH 4.5-6) 3.88 11.31 -34.86 2 9 1 105 402.475 10 ↓

Analogs

13110800
13110800

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Popular Name: ethyl 7-(2-chlorophenyl)-5-methyl-4,7-dihydrotetraazolo[1,5-a]pyrimidine-6-carboxylate ethyl 7-(2-chlorophenyl)-5-methy…

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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) 2.75 9.04 -12.74 1 7 0 82 319.752 4 ↓
Lo Low (pH 4.5-6) 2.93 9.33 -30.47 2 7 1 87 320.76 4 ↓

Parameters Provided:

ring.id = 3184
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 = 3184 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=3184&filter.purchasability=annotated

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